Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-7164.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= 7166. 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 22-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------ # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=methanol) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-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 0.72362 -1.74641 2.55193 F -3.56706 -1.04957 1.7842 F -7.07256 -1.18582 -1.33007 O -0.92477 0.26302 -1.34239 N -2.09903 2.0755 0.68105 N 1.55111 -1.02916 0.22718 N -1.79603 2.7976 -0.43063 N -3.41868 3.82797 0.75257 N 8.67518 0.98377 -1.59341 C -1.57924 -0.21482 -0.18341 C -0.89198 -1.57452 0.21131 C -1.40779 0.82306 0.96005 C -3.07319 -0.47094 -0.47616 C -0.79622 -2.52668 -0.99387 C 0.47143 -1.39727 0.83853 C -3.98814 -0.87706 0.49497 C -3.58328 -0.31983 -1.77016 C 2.65102 -0.98506 1.06211 C -5.32788 -1.12303 0.24508 C -4.9213 -0.55466 -2.07541 C -3.07095 2.71067 1.36779 C 2.38887 -1.3394 2.36204 C -5.77054 -0.9528 -1.05678 C 3.95311 -0.57273 0.50754 C -2.61623 3.83421 -0.34123 C 5.13487 -0.64317 1.26236 C 4.02712 -0.09332 -0.80956 C 6.34921 -0.24369 0.72701 C 5.23855 0.30804 -1.35389 C 6.41191 0.23759 -0.58978 C 7.66298 0.65017 -1.14553 H -1.53248 -2.03316 0.96813 H -0.3443 1.03775 1.07095 H -1.7945 0.4418 1.9029 H -0.1452 -2.10452 -1.75772 H -1.78243 -2.7038 -1.42697 H -0.38474 -3.4868 -0.67508 H -1.05516 1.22693 -1.39548 H -2.8989 -0.01781 -2.55133 H -5.99624 -1.43385 1.03673 H -5.30194 -0.4339 -3.08132 H -3.48127 2.33216 2.29147 H 3.06221 -1.3814 3.2029 H -2.62851 4.61496 -1.08602 H 5.11336 -1.02155 2.27717 H 3.11994 -0.04087 -1.39685 H 7.25417 -0.30468 1.31875 H 5.28346 0.67791 -2.37088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7667 estimate D2E/DX2 ! ! R2 R(1,22) 1.7247 estimate D2E/DX2 ! ! R3 R(2,16) 1.3672 estimate D2E/DX2 ! ! R4 R(3,23) 1.3506 estimate D2E/DX2 ! ! R5 R(4,10) 1.4142 estimate D2E/DX2 ! ! R6 R(4,38) 0.9741 estimate D2E/DX2 ! ! R7 R(5,7) 1.3598 estimate D2E/DX2 ! ! R8 R(5,12) 1.4575 estimate D2E/DX2 ! ! R9 R(5,21) 1.349 estimate D2E/DX2 ! ! R10 R(6,15) 1.2942 estimate D2E/DX2 ! ! R11 R(6,18) 1.3816 estimate D2E/DX2 ! ! R12 R(7,25) 1.3249 estimate D2E/DX2 ! ! R13 R(8,21) 1.322 estimate D2E/DX2 ! ! R14 R(8,25) 1.3566 estimate D2E/DX2 ! ! R15 R(9,31) 1.156 estimate D2E/DX2 ! ! R16 R(10,11) 1.5738 estimate D2E/DX2 ! ! R17 R(10,12) 1.5537 estimate D2E/DX2 ! ! R18 R(10,13) 1.5438 estimate D2E/DX2 ! ! R19 R(11,14) 1.5389 estimate D2E/DX2 ! ! R20 R(11,15) 1.5112 estimate D2E/DX2 ! ! R21 R(11,32) 1.0924 estimate D2E/DX2 ! ! R22 R(12,33) 1.0906 estimate D2E/DX2 ! ! R23 R(12,34) 1.0881 estimate D2E/DX2 ! ! R24 R(13,16) 1.3947 estimate D2E/DX2 ! ! R25 R(13,17) 1.3991 estimate D2E/DX2 ! ! R26 R(14,35) 1.0888 estimate D2E/DX2 ! ! R27 R(14,36) 1.0916 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3923 estimate D2E/DX2 ! ! R31 R(17,39) 1.0816 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4741 estimate D2E/DX2 ! ! R34 R(19,23) 1.3856 estimate D2E/DX2 ! ! R35 R(19,40) 1.0817 estimate D2E/DX2 ! ! R36 R(20,23) 1.3847 estimate D2E/DX2 ! ! R37 R(20,41) 1.0823 estimate D2E/DX2 ! ! R38 R(21,42) 1.0793 estimate D2E/DX2 ! ! R39 R(22,43) 1.0781 estimate D2E/DX2 ! ! R40 R(24,26) 1.404 estimate D2E/DX2 ! ! R41 R(24,27) 1.4036 estimate D2E/DX2 ! ! R42 R(25,44) 1.0791 estimate D2E/DX2 ! ! R43 R(26,28) 1.3859 estimate D2E/DX2 ! ! R44 R(26,45) 1.0833 estimate D2E/DX2 ! ! R45 R(27,29) 1.3874 estimate D2E/DX2 ! ! R46 R(27,46) 1.082 estimate D2E/DX2 ! ! R47 R(28,30) 1.4034 estimate D2E/DX2 ! ! R48 R(28,47) 1.083 estimate D2E/DX2 ! ! R49 R(29,30) 1.402 estimate D2E/DX2 ! ! R50 R(29,48) 1.0831 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.107 estimate D2E/DX2 ! ! A2 A(10,4,38) 108.4857 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.4735 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.0685 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4571 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.8155 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.8489 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.9157 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1801 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0478 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.3956 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.142 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.076 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.9268 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.426 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.3745 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2863 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.9671 estimate D2E/DX2 ! ! A19 A(14,11,32) 108.619 estimate D2E/DX2 ! ! A20 A(15,11,32) 106.8987 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.3837 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.2271 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.3629 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2972 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3727 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.1136 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.4441 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6838 estimate D2E/DX2 ! ! A29 A(16,13,17) 115.8663 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.2869 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7872 estimate D2E/DX2 ! ! A32 A(11,14,37) 109.8025 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9516 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.6843 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.2737 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.2811 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.54 estimate D2E/DX2 ! ! A38 A(6,15,11) 126.1542 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.4258 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.4683 estimate D2E/DX2 ! ! A41 A(13,16,19) 124.1058 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8694 estimate D2E/DX2 ! ! A44 A(20,17,39) 119.7903 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.3319 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.9986 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6689 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1803 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1131 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.7065 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.4636 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5285 estimate D2E/DX2 ! ! A53 A(23,20,41) 120.0079 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5204 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.9893 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.4897 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.4618 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.5294 estimate D2E/DX2 ! ! A59 A(18,22,43) 129.0086 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.4833 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4711 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0456 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8156 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.679 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.5053 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.6454 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7745 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.5795 estimate D2E/DX2 ! ! A69 A(24,26,28) 121.0217 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2945 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.6817 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.864 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7968 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.3392 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0286 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.3232 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6477 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1586 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2238 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6177 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4211 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1836 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3953 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9222 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9756 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.5004 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.8023 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3902 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4245 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -156.8844 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -37.6718 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 84.4356 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 179.6369 estimate D2E/DX2 ! ! D9 D(21,5,7,25) -0.0412 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.5785 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.965 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.6211 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 121.0216 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -119.4349 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.7788 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.175 estimate D2E/DX2 ! ! D17 D(7,5,21,42) -179.9049 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -179.8103 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 0.4597 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.4643 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6529 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1563 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5807 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2464 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9734 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.303 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.9787 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3492 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9294 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.1858 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 74.5112 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -168.3477 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.6916 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -43.9946 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 73.1465 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.3446 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -165.9584 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -48.8173 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.2486 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -53.2541 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.2377 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.3981 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.0992 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8844 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.5375 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -175.0402 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9762 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4106 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5069 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.072 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.0105 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4163 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5012 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.458 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2511 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.7992 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -62.1277 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.1633 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 57.6151 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7916 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.4993 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0489 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.3331 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -71.5988 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.1853 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.8827 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4493 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 171.6188 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.7708 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.352 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.8939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.229 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.3429 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1046 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1937 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2538 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9958 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.0581 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1237 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8224 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0606 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9859 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.3766 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5487 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2278 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.5668 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.941 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1465 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.073 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.9964 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.2257 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7049 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9882 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0269 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.066 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9727 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9829 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.0562 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0907 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8703 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.617 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9202 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3144 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1484 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6564 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3153 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2765 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.7518 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8802 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3234 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.409 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.073 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8969 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9556 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0744 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0619 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9787 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6722 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2445 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.099 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9844 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9308 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0143 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 0.723624 -1.746414 2.551930 2 9 0 -3.567057 -1.049574 1.784199 3 9 0 -7.072559 -1.185823 -1.330073 4 8 0 -0.924771 0.263022 -1.342394 5 7 0 -2.099026 2.075502 0.681051 6 7 0 1.551108 -1.029162 0.227183 7 7 0 -1.796029 2.797601 -0.430631 8 7 0 -3.418675 3.827967 0.752565 9 7 0 8.675183 0.983772 -1.593412 10 6 0 -1.579238 -0.214823 -0.183408 11 6 0 -0.891976 -1.574522 0.211312 12 6 0 -1.407785 0.823061 0.960047 13 6 0 -3.073186 -0.470942 -0.476162 14 6 0 -0.796222 -2.526676 -0.993870 15 6 0 0.471425 -1.397269 0.838533 16 6 0 -3.988141 -0.877057 0.494973 17 6 0 -3.583280 -0.319826 -1.770158 18 6 0 2.651020 -0.985063 1.062107 19 6 0 -5.327884 -1.123034 0.245080 20 6 0 -4.921302 -0.554661 -2.075407 21 6 0 -3.070945 2.710674 1.367790 22 6 0 2.388867 -1.339404 2.362040 23 6 0 -5.770541 -0.952797 -1.056776 24 6 0 3.953109 -0.572725 0.507537 25 6 0 -2.616226 3.834209 -0.341231 26 6 0 5.134872 -0.643173 1.262355 27 6 0 4.027119 -0.093324 -0.809558 28 6 0 6.349209 -0.243687 0.727014 29 6 0 5.238552 0.308037 -1.353887 30 6 0 6.411911 0.237588 -0.589777 31 6 0 7.662977 0.650171 -1.145534 32 1 0 -1.532480 -2.033160 0.968128 33 1 0 -0.344303 1.037752 1.070952 34 1 0 -1.794502 0.441796 1.902900 35 1 0 -0.145200 -2.104520 -1.757721 36 1 0 -1.782432 -2.703799 -1.426965 37 1 0 -0.384740 -3.486802 -0.675081 38 1 0 -1.055156 1.226926 -1.395481 39 1 0 -2.898898 -0.017808 -2.551330 40 1 0 -5.996240 -1.433847 1.036734 41 1 0 -5.301942 -0.433895 -3.081323 42 1 0 -3.481268 2.332159 2.291468 43 1 0 3.062213 -1.381404 3.202895 44 1 0 -2.628508 4.614961 -1.086024 45 1 0 5.113356 -1.021553 2.277166 46 1 0 3.119937 -0.040870 -1.396853 47 1 0 7.254170 -0.304676 1.318753 48 1 0 5.283461 0.677908 -2.370878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414175 0.000000 3 F 8.727238 4.691034 0.000000 4 O 4.681965 4.298857 6.316217 0.000000 5 N 5.106328 3.624659 6.278287 2.959441 0.000000 6 N 2.569753 5.349797 8.764543 3.203637 4.813358 7 N 5.991026 4.779411 6.672213 2.830988 1.359806 8 N 7.174265 4.987654 6.544184 4.828793 2.194931 9 N 9.373637 12.861384 15.898675 9.630244 11.065651 10 C 3.889861 2.918854 5.695108 1.414182 2.502610 11 C 2.849246 3.147317 6.381737 2.406584 3.873022 12 C 3.698540 2.974633 6.431946 2.418301 1.457485 13 C 5.021149 2.384943 4.151530 2.429969 2.961842 14 C 3.935916 4.192496 6.426766 2.814322 5.067810 15 C 1.766702 4.162273 7.852341 3.076097 4.323443 16 C 5.214171 1.367179 3.597188 3.749658 3.510126 17 C 6.266181 3.628533 3.621974 2.755062 3.734840 18 C 2.552270 6.260196 10.015529 4.486159 5.663497 19 C 6.506221 2.339828 2.351370 4.881458 4.565767 20 C 7.395790 4.120131 2.362582 4.144656 4.741420 21 C 5.972150 3.815624 6.202747 4.235819 1.348955 22 C 1.724746 5.990904 10.157454 5.222145 5.884598 23 C 7.471731 3.596644 1.350645 5.004126 5.066622 24 C 3.998332 7.642653 11.194555 5.283411 6.608445 25 C 7.118169 5.410441 6.785089 4.076362 2.098954 26 C 4.726442 8.727030 12.491458 6.657716 7.749735 27 C 4.994536 8.081677 11.165453 4.993207 6.667486 28 C 6.102107 10.004970 13.611138 7.579577 8.760903 29 C 6.313537 9.446134 12.401437 6.163498 7.816966 30 C 6.794350 10.337908 13.579583 7.375228 8.799374 31 C 8.220066 11.729712 14.850621 8.598724 10.033179 32 H 2.771400 2.402690 6.057407 3.313650 4.157462 33 H 3.329466 3.905355 7.481887 2.600267 2.075572 34 H 3.398597 2.319531 6.399933 3.364569 2.062679 35 H 4.410917 5.036588 7.001085 2.526951 5.218968 36 H 4.798803 4.029010 5.504460 3.089460 5.233133 37 H 3.830277 4.702689 7.102847 3.846832 5.976378 38 H 5.252320 4.647845 6.483423 0.974130 2.474213 39 H 6.492612 4.506416 4.502796 2.331860 3.933196 40 H 6.895657 2.570467 2.611849 5.853154 5.256455 41 H 8.352466 5.202133 2.601414 4.761218 5.541769 42 H 5.863763 3.420643 6.195896 4.901220 2.137734 43 H 2.454788 6.787491 11.104038 6.265767 6.704348 44 H 8.058448 6.419191 7.311514 4.680579 3.138751 45 H 4.457652 8.694445 12.709669 7.156139 8.009856 46 H 4.923828 7.473451 10.256820 4.056474 6.002857 47 H 6.800542 10.856817 14.596159 8.619690 9.672341 48 H 7.134668 9.928773 12.539059 6.306509 8.109788 6 7 8 9 10 6 N 0.000000 7 N 5.126418 0.000000 8 N 6.968965 2.257119 0.000000 9 N 7.623576 10.690571 12.643356 0.000000 10 C 3.260491 3.030316 4.539133 10.420072 0.000000 11 C 2.503264 4.510528 5.988660 10.066401 1.573822 12 C 3.566913 2.446125 3.621628 10.402510 1.553734 13 C 4.710669 3.509498 4.484390 11.890694 1.543756 14 C 3.040309 5.446538 7.092868 10.118805 2.571892 15 C 1.294205 4.934477 6.514857 8.881743 2.578325 16 C 5.547804 4.377809 4.746356 12.968570 2.588739 17 C 5.554680 3.834964 4.857511 12.328849 2.558317 18 C 1.381611 6.026032 7.752565 6.871581 4.476568 19 C 6.879656 5.319959 5.330575 14.279516 3.880824 20 C 6.886157 4.869320 5.427959 13.691731 3.855456 21 C 6.053985 2.206192 1.322029 12.236112 3.631795 22 C 2.314240 6.513615 7.938493 7.782064 4.846632 23 C 7.433769 5.500390 5.626784 14.584828 4.344468 24 C 2.461004 6.729922 8.588907 5.397652 5.586802 25 C 6.429786 1.324867 1.356596 11.712765 4.182692 26 C 3.750191 7.921017 9.665099 4.830751 6.881351 27 C 2.842755 6.512303 8.559007 4.835190 5.642523 28 C 4.887594 8.771230 10.582560 3.507305 7.980600 29 C 4.229081 7.519020 9.579907 3.510616 6.937266 30 C 5.089154 8.599376 10.551451 2.585822 8.014254 31 C 6.485326 9.726013 11.683500 1.156047 9.332333 32 H 3.326489 5.036093 6.160926 10.948048 2.152805 33 H 2.928594 2.731177 4.163944 9.404939 2.160423 34 H 4.020554 3.315899 3.927768 11.051346 2.197764 35 H 2.823774 5.340149 7.225758 9.346855 2.847083 36 H 4.080821 5.590909 7.077543 11.089977 2.789753 37 H 3.256007 6.445558 8.046663 10.144534 3.517729 38 H 3.809932 1.986668 4.118949 9.735389 1.955102 39 H 5.342801 3.693266 5.096653 11.656763 2.717972 40 H 7.601421 6.140039 5.866113 15.100106 4.741801 41 H 7.633141 5.455287 6.033975 14.127409 4.722757 42 H 6.394104 3.235195 2.146994 12.833150 4.028628 43 H 3.355946 7.366757 8.668539 7.752680 5.862681 44 H 7.144916 2.103654 2.150380 11.883451 5.024191 45 H 4.110000 8.346119 9.931657 5.629326 7.176075 46 H 2.464840 5.758231 7.895654 5.652370 4.856434 47 H 5.851608 9.725768 11.459011 3.487131 8.960673 48 H 4.857414 7.640474 9.767596 3.493105 7.258005 11 12 13 14 15 11 C 0.000000 12 C 2.564189 0.000000 13 C 2.539328 2.551607 0.000000 14 C 1.538905 3.925881 3.111049 0.000000 15 C 1.511187 2.911368 3.892399 2.498037 0.000000 16 C 3.186402 3.124889 1.394695 3.889247 4.502930 17 C 3.569818 3.673280 1.399092 3.638750 4.940322 18 C 3.691089 4.444505 5.949548 4.299662 2.229469 19 C 4.458953 4.434596 2.455418 4.903179 5.836041 20 C 4.743909 4.843232 2.445430 4.698388 6.187289 21 C 4.944517 2.548615 3.677342 6.179129 5.450110 22 C 3.929993 4.588726 6.216401 4.776666 2.449695 23 C 5.078876 5.123952 2.800896 5.217749 6.538493 24 C 4.956430 5.558072 7.095551 5.350541 3.593265 25 C 5.703746 3.495807 4.331437 6.648249 6.188198 26 C 6.188295 6.711750 8.391920 6.619366 4.742997 27 C 5.237711 5.788734 7.118151 5.405533 4.130307 28 C 7.380503 7.833467 9.501621 7.696146 5.990954 29 C 6.601307 7.056439 8.394176 6.677103 5.517271 30 C 7.567843 7.993271 9.512202 7.730565 6.324729 31 C 8.943015 9.313543 10.815274 9.037334 7.736081 32 H 1.092412 2.858953 2.626837 2.152921 2.106368 33 H 2.804087 1.090590 3.480879 4.144016 2.578519 34 H 2.782366 1.088065 2.850975 4.266107 3.106358 35 H 2.171558 4.189405 3.589439 1.088813 2.760610 36 H 2.179938 4.275152 2.748767 1.091583 3.452445 37 H 2.167901 4.721778 4.045086 1.092147 2.718491 38 H 3.233655 2.415774 2.792910 3.783896 3.769306 39 H 3.752770 3.906437 2.131204 3.625100 4.975255 40 H 5.172487 5.114043 3.429327 5.688393 6.470805 41 H 5.620523 5.751267 3.428643 5.388757 7.044510 42 H 5.127732 2.889531 3.960263 6.450674 5.625250 43 H 4.962104 5.465429 7.211624 5.814809 3.507512 44 H 6.558073 4.478289 5.141603 7.373516 7.032810 45 H 6.374758 6.903817 8.654678 6.920129 4.874254 46 H 4.586254 5.177028 6.275939 4.655956 3.721745 47 H 8.318571 8.742421 10.483494 8.665698 6.886944 48 H 7.062377 7.475888 8.645424 7.009141 6.145109 16 17 18 19 20 16 C 0.000000 17 C 2.367538 0.000000 18 C 6.664215 6.879736 0.000000 19 C 1.384869 2.783877 8.021813 0.000000 20 C 2.753467 1.392346 8.207880 2.423431 0.000000 21 C 3.804586 4.392395 6.818563 4.588199 5.093313 22 C 6.660776 7.333563 1.372628 8.004785 8.587510 23 C 2.364447 2.386143 8.684089 1.385552 1.384676 24 C 7.947089 7.877119 1.474112 9.300998 9.242678 25 C 4.977692 4.498114 7.275893 5.680766 5.251945 26 C 9.158217 9.236171 2.515255 10.523040 10.595996 27 C 8.158458 7.674127 2.488368 9.470409 9.049279 28 C 10.359334 10.241875 3.786625 11.720069 11.617861 29 C 9.484440 8.853938 3.768880 10.782125 10.221911 30 C 10.515712 10.080072 4.285778 11.847830 11.457595 31 C 11.864748 11.305280 5.715539 13.184860 12.675976 32 H 2.755126 3.826161 4.313816 3.969410 4.788860 33 H 4.156417 4.517289 3.614390 5.494283 5.777913 34 H 2.921247 4.155857 4.743999 4.204979 5.157202 35 H 4.620551 3.873717 4.125950 5.642228 5.031316 36 H 3.449056 3.007351 5.367032 4.226675 3.858986 37 H 4.600467 4.632450 4.300274 5.555967 5.580211 38 H 4.074673 2.987346 4.966727 5.144896 4.310851 39 H 3.347345 1.081584 6.692839 3.865412 2.145887 40 H 2.153133 3.865496 8.658935 1.081675 3.407915 41 H 3.835669 2.164709 8.984509 3.397137 1.082284 42 H 3.712598 4.851828 7.079565 4.419961 5.429275 43 H 7.569326 8.367842 2.215658 8.899952 9.606273 44 H 5.874557 5.072647 7.990504 6.479433 5.741148 45 H 9.275470 9.617938 2.746051 10.637630 10.947933 46 H 7.402904 6.719397 2.675419 8.673679 8.086157 47 H 11.286974 11.269069 4.660234 12.654271 12.642189 48 H 9.828205 8.942899 4.634717 11.076429 10.283176 21 22 23 24 25 21 C 0.000000 22 C 6.870314 0.000000 23 C 5.156293 8.855151 0.000000 24 C 7.801159 2.544372 9.856008 0.000000 25 C 2.095198 7.689272 5.777295 7.955981 0.000000 26 C 8.865373 3.038847 11.153576 1.404022 9.093842 27 C 7.936357 3.780955 9.838392 1.403582 7.731680 28 C 9.893338 4.422467 12.270822 2.428525 9.907038 29 C 9.067962 4.964160 11.085040 2.427551 8.669308 30 C 9.993637 5.233069 12.249377 2.811834 9.721354 31 C 11.215148 6.639105 13.529109 4.241608 10.791062 32 H 5.003056 4.219153 4.819604 5.695323 6.108596 33 H 3.212687 3.845516 6.159024 4.623724 3.869892 34 H 2.657716 4.569908 5.149122 6.000944 4.149677 35 H 6.443205 4.896869 5.784657 4.926858 6.586419 36 H 6.227956 5.798092 4.371277 6.417180 6.679789 37 H 7.056751 4.639862 5.964371 5.357925 7.660822 38 H 3.728348 5.706690 5.205840 5.651809 3.216568 39 H 4.778464 7.338139 3.369604 7.524267 4.449997 40 H 5.083700 8.489722 2.159892 10.000556 6.409032 41 H 5.887297 9.465658 2.141876 9.927495 5.739154 42 H 1.079268 6.924149 5.219430 8.178675 3.152072 43 H 7.597917 1.078052 9.815602 2.951713 8.485760 44 H 3.137397 8.515730 6.393212 8.530487 1.079093 45 H 9.040977 2.744280 11.383282 2.163147 9.496361 46 H 7.317190 4.043505 8.943593 2.145634 7.002438 47 H 10.756521 5.082350 13.255425 3.409828 10.831003 48 H 9.375813 5.903282 11.250645 3.408694 8.745671 26 27 28 29 30 26 C 0.000000 27 C 2.412939 0.000000 28 C 1.385927 2.788506 0.000000 29 C 2.785727 1.387427 2.422418 0.000000 30 C 2.415980 2.417652 1.403387 1.401998 0.000000 31 C 3.723168 3.726275 2.455892 2.457296 1.429775 32 H 6.817053 6.150794 8.085875 7.531257 8.408134 33 H 5.734414 4.891317 6.823744 6.130302 7.003193 34 H 7.042988 6.444769 8.256671 7.751671 8.579065 35 H 6.255842 4.727808 7.198191 5.913400 7.060118 36 H 7.702449 6.398957 8.764437 7.640073 8.746422 37 H 6.504306 5.567610 7.604586 6.817844 7.750666 38 H 6.991267 5.283549 7.841703 6.360570 7.575291 39 H 8.914973 7.142071 9.814583 8.231533 9.518618 40 H 11.161439 10.279763 12.406551 11.617650 12.625428 41 H 11.306565 9.607720 12.259239 10.706844 11.994709 42 H 9.173306 8.477925 10.282061 9.665451 10.514932 43 H 2.933700 4.323190 4.269512 5.324934 5.312812 44 H 9.666071 8.157313 10.367882 8.972847 10.056681 45 H 1.083271 3.401380 2.129643 3.868854 3.389844 46 H 3.390298 1.081964 3.870419 2.147583 3.400883 47 H 2.146901 3.871464 1.082972 3.403107 2.155444 48 H 3.868813 2.147304 3.403247 1.083094 2.153974 31 32 33 34 35 31 C 0.000000 32 H 9.809397 0.000000 33 H 8.317425 3.294365 0.000000 34 H 9.938827 2.658545 1.774930 0.000000 35 H 8.302453 3.059394 4.232600 4.754374 0.000000 36 H 10.027167 2.499741 4.723030 4.580711 1.774560 37 H 9.060994 2.475988 4.849934 4.905843 1.772059 38 H 8.740764 4.054953 2.573789 3.470213 3.472430 39 H 10.675938 4.279641 4.556434 4.612059 3.545001 40 H 13.988554 4.504335 6.168822 4.682188 6.518700 41 H 13.153388 5.758867 6.632143 6.157227 5.579865 42 H 11.782880 4.960344 3.606341 2.563130 6.870910 43 H 6.648546 5.150745 4.690613 5.348058 5.951311 44 H 11.028951 7.044028 4.760941 5.200436 7.195097 45 H 4.583678 6.848654 5.956654 7.071066 6.716066 46 H 4.602164 5.586353 4.387989 5.939112 3.879433 47 H 2.674241 8.961909 7.720124 9.098182 8.213088 48 H 2.676627 8.059522 6.606619 8.271547 6.130924 36 37 38 39 40 36 H 0.000000 37 H 1.769736 0.000000 38 H 3.997564 4.815357 0.000000 39 H 3.118532 4.677095 2.506937 0.000000 40 H 5.043686 6.215615 6.116346 4.947009 0.000000 41 H 4.502923 6.268103 4.861644 2.495725 4.294223 42 H 6.486421 7.228361 4.549852 5.414258 4.699175 43 H 6.830440 5.599365 6.700834 8.396746 9.313999 44 H 7.375387 8.416765 3.748330 4.866496 7.241257 45 H 8.006399 6.709864 7.522934 9.408405 11.186232 46 H 5.579007 4.967712 4.363337 6.128599 9.537684 47 H 9.744482 8.512006 8.874557 10.869435 13.301426 48 H 7.890105 7.235264 6.436683 8.213865 11.970922 41 42 43 44 45 41 H 0.000000 42 H 6.311322 0.000000 43 H 10.504678 7.578812 0.000000 44 H 6.051398 4.164833 9.313191 0.000000 45 H 11.727625 9.225787 2.278959 10.149768 0.000000 46 H 8.597671 7.925332 4.791455 7.403918 4.293469 47 H 13.305387 11.097239 4.720364 11.298367 2.452662 48 H 10.667314 10.064516 6.343631 8.930313 4.951910 46 47 48 46 H 0.000000 47 H 4.953382 0.000000 48 H 2.479154 4.296806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2708261 0.0620965 0.0589552 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2502420133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.88D-07 NBFU= 803 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1637 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3069 1685. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82496807 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89701 -24.71137 -24.70812 -19.13505 -14.42212 Alpha occ. eigenvalues -- -14.36182 -14.32872 -14.32820 -14.32626 -10.28470 Alpha occ. eigenvalues -- -10.28101 -10.27290 -10.25719 -10.25491 -10.23925 Alpha occ. eigenvalues -- -10.23789 -10.22990 -10.22964 -10.22845 -10.21796 Alpha occ. eigenvalues -- -10.21521 -10.21134 -10.20797 -10.20620 -10.20552 Alpha occ. eigenvalues -- -10.20222 -10.20055 -10.19834 -10.19550 -10.19450 Alpha occ. eigenvalues -- -10.16855 -7.98314 -5.94573 -5.94211 -5.93953 Alpha occ. eigenvalues -- -1.24830 -1.24781 -1.10513 -1.05039 -0.98624 Alpha occ. eigenvalues -- -0.93123 -0.92919 -0.89296 -0.89018 -0.86671 Alpha occ. eigenvalues -- -0.83521 -0.81594 -0.81024 -0.78462 -0.77803 Alpha occ. eigenvalues -- -0.77561 -0.75744 -0.73936 -0.68496 -0.66916 Alpha occ. eigenvalues -- -0.65272 -0.65052 -0.65030 -0.63876 -0.62079 Alpha occ. eigenvalues -- -0.61466 -0.60015 -0.58260 -0.57212 -0.55950 Alpha occ. eigenvalues -- -0.55383 -0.54749 -0.53591 -0.52789 -0.51240 Alpha occ. eigenvalues -- -0.51013 -0.49919 -0.49199 -0.48823 -0.48466 Alpha occ. eigenvalues -- -0.47751 -0.47031 -0.46428 -0.46062 -0.45334 Alpha occ. eigenvalues -- -0.45125 -0.44784 -0.44557 -0.44195 -0.43733 Alpha occ. eigenvalues -- -0.42582 -0.41610 -0.41403 -0.40775 -0.40098 Alpha occ. eigenvalues -- -0.39267 -0.39021 -0.38408 -0.38201 -0.37869 Alpha occ. eigenvalues -- -0.37674 -0.37402 -0.37124 -0.36611 -0.36071 Alpha occ. eigenvalues -- -0.35231 -0.34126 -0.31868 -0.30929 -0.30722 Alpha occ. eigenvalues -- -0.30561 -0.29579 -0.28956 -0.28603 -0.28223 Alpha occ. eigenvalues -- -0.27823 -0.26618 -0.24062 Alpha virt. eigenvalues -- -0.07928 -0.04748 -0.03711 -0.03196 -0.02569 Alpha virt. eigenvalues -- -0.02421 -0.01097 -0.00939 -0.00036 0.00338 Alpha virt. eigenvalues -- 0.00736 0.00767 0.01173 0.01360 0.01434 Alpha virt. eigenvalues -- 0.01719 0.02247 0.02425 0.02548 0.02684 Alpha virt. eigenvalues -- 0.03265 0.03333 0.03968 0.04394 0.04566 Alpha virt. eigenvalues -- 0.04774 0.05012 0.05104 0.05388 0.05976 Alpha virt. eigenvalues -- 0.06392 0.06704 0.06792 0.07385 0.07509 Alpha virt. eigenvalues -- 0.07637 0.07771 0.08183 0.08540 0.08891 Alpha virt. eigenvalues -- 0.09182 0.09337 0.09515 0.09856 0.10440 Alpha virt. eigenvalues -- 0.10521 0.10559 0.10845 0.11181 0.11332 Alpha virt. eigenvalues -- 0.11526 0.11763 0.11849 0.12022 0.12238 Alpha virt. eigenvalues -- 0.12543 0.12572 0.12650 0.12765 0.12892 Alpha virt. eigenvalues -- 0.13006 0.13250 0.13359 0.13635 0.13841 Alpha virt. eigenvalues -- 0.13917 0.14095 0.14418 0.14455 0.14669 Alpha virt. eigenvalues -- 0.14980 0.15230 0.15410 0.15678 0.15924 Alpha virt. eigenvalues -- 0.16098 0.16270 0.16465 0.16656 0.16810 Alpha virt. eigenvalues -- 0.16936 0.17270 0.17479 0.17675 0.17751 Alpha virt. eigenvalues -- 0.18013 0.18203 0.18421 0.18748 0.19056 Alpha virt. eigenvalues -- 0.19184 0.19380 0.19561 0.19797 0.19863 Alpha virt. eigenvalues -- 0.20498 0.20633 0.20867 0.21028 0.21390 Alpha virt. eigenvalues -- 0.21547 0.21592 0.22295 0.22487 0.22663 Alpha virt. eigenvalues -- 0.22870 0.22934 0.23212 0.23366 0.23677 Alpha virt. eigenvalues -- 0.23985 0.24060 0.24182 0.24469 0.24547 Alpha virt. eigenvalues -- 0.24810 0.25178 0.25610 0.25775 0.25829 Alpha virt. eigenvalues -- 0.26066 0.26361 0.26442 0.26494 0.26804 Alpha virt. eigenvalues -- 0.27145 0.27238 0.27595 0.27763 0.28034 Alpha virt. eigenvalues -- 0.28104 0.28240 0.28471 0.28849 0.29091 Alpha virt. eigenvalues -- 0.29305 0.29705 0.29758 0.29999 0.30433 Alpha virt. eigenvalues -- 0.30719 0.30970 0.31132 0.31282 0.31425 Alpha virt. eigenvalues -- 0.31874 0.32317 0.32688 0.32842 0.33191 Alpha virt. eigenvalues -- 0.33324 0.33615 0.33845 0.34381 0.34549 Alpha virt. eigenvalues -- 0.34798 0.35026 0.35357 0.35972 0.35989 Alpha virt. eigenvalues -- 0.36311 0.36652 0.36743 0.36910 0.37723 Alpha virt. eigenvalues -- 0.38285 0.38342 0.38750 0.39086 0.39467 Alpha virt. eigenvalues -- 0.40069 0.40242 0.40626 0.41001 0.41339 Alpha virt. eigenvalues -- 0.41649 0.41800 0.41993 0.42709 0.43299 Alpha virt. eigenvalues -- 0.43618 0.44058 0.44107 0.44349 0.45000 Alpha virt. eigenvalues -- 0.45128 0.45830 0.46843 0.46916 0.47491 Alpha virt. eigenvalues -- 0.47658 0.48185 0.48462 0.49541 0.50085 Alpha virt. eigenvalues -- 0.50759 0.51012 0.51541 0.52777 0.53947 Alpha virt. eigenvalues -- 0.54191 0.54407 0.55373 0.55809 0.56060 Alpha virt. eigenvalues -- 0.56808 0.57082 0.57591 0.58222 0.58498 Alpha virt. eigenvalues -- 0.58738 0.59163 0.59665 0.60002 0.60229 Alpha virt. eigenvalues -- 0.60516 0.60907 0.61808 0.62139 0.62665 Alpha virt. eigenvalues -- 0.63113 0.63396 0.63690 0.63968 0.64241 Alpha virt. eigenvalues -- 0.64513 0.64803 0.65619 0.65774 0.65980 Alpha virt. eigenvalues -- 0.66666 0.67272 0.67911 0.68345 0.68944 Alpha virt. eigenvalues -- 0.69198 0.69429 0.69939 0.70375 0.70528 Alpha virt. eigenvalues -- 0.70972 0.71463 0.72006 0.72479 0.72700 Alpha virt. eigenvalues -- 0.73003 0.73364 0.74146 0.74447 0.75102 Alpha virt. eigenvalues -- 0.75777 0.76055 0.76618 0.76906 0.77073 Alpha virt. eigenvalues -- 0.77409 0.77605 0.78253 0.78638 0.78886 Alpha virt. eigenvalues -- 0.79682 0.80251 0.80596 0.80845 0.81665 Alpha virt. eigenvalues -- 0.82413 0.82454 0.83176 0.83676 0.84540 Alpha virt. eigenvalues -- 0.84687 0.86283 0.86453 0.87378 0.87646 Alpha virt. eigenvalues -- 0.87929 0.88334 0.88582 0.89245 0.89465 Alpha virt. eigenvalues -- 0.89850 0.90137 0.90234 0.90879 0.91431 Alpha virt. eigenvalues -- 0.92130 0.92238 0.92746 0.93335 0.93939 Alpha virt. eigenvalues -- 0.94276 0.94708 0.95054 0.95496 0.95667 Alpha virt. eigenvalues -- 0.96641 0.97039 0.97659 0.97785 0.97981 Alpha virt. eigenvalues -- 0.98766 0.99317 0.99575 1.00599 1.01158 Alpha virt. eigenvalues -- 1.01549 1.01687 1.02536 1.03274 1.03483 Alpha virt. eigenvalues -- 1.04055 1.04898 1.05408 1.05960 1.06039 Alpha virt. eigenvalues -- 1.06411 1.06800 1.07076 1.08157 1.08880 Alpha virt. eigenvalues -- 1.09327 1.10484 1.10715 1.11849 1.12813 Alpha virt. eigenvalues -- 1.13227 1.14113 1.14772 1.16004 1.16454 Alpha virt. eigenvalues -- 1.17724 1.18088 1.18522 1.19480 1.20881 Alpha virt. eigenvalues -- 1.21720 1.23685 1.24051 1.25444 1.27287 Alpha virt. eigenvalues -- 1.27434 1.28270 1.29557 1.29601 1.30377 Alpha virt. eigenvalues -- 1.30726 1.31854 1.32586 1.33722 1.34876 Alpha virt. eigenvalues -- 1.35356 1.36770 1.37662 1.37939 1.39244 Alpha virt. eigenvalues -- 1.39893 1.41743 1.43197 1.44092 1.44223 Alpha virt. eigenvalues -- 1.45015 1.45867 1.46797 1.47685 1.48791 Alpha virt. eigenvalues -- 1.49450 1.49784 1.50406 1.50596 1.51022 Alpha virt. eigenvalues -- 1.51606 1.51973 1.52208 1.52585 1.53148 Alpha virt. eigenvalues -- 1.54189 1.55011 1.55292 1.55553 1.56066 Alpha virt. eigenvalues -- 1.56865 1.57545 1.58318 1.59350 1.59782 Alpha virt. eigenvalues -- 1.60146 1.60746 1.61081 1.61619 1.61920 Alpha virt. eigenvalues -- 1.62884 1.63699 1.64997 1.65483 1.66820 Alpha virt. eigenvalues -- 1.67242 1.67976 1.68076 1.68425 1.68879 Alpha virt. eigenvalues -- 1.69637 1.69939 1.71071 1.72007 1.72467 Alpha virt. eigenvalues -- 1.73262 1.73951 1.74205 1.74728 1.75221 Alpha virt. eigenvalues -- 1.75665 1.76178 1.76379 1.77714 1.78518 Alpha virt. eigenvalues -- 1.78917 1.79534 1.80203 1.81530 1.82316 Alpha virt. eigenvalues -- 1.83106 1.83772 1.84834 1.86203 1.87948 Alpha virt. eigenvalues -- 1.88308 1.89182 1.89305 1.90410 1.90778 Alpha virt. eigenvalues -- 1.91411 1.92324 1.93087 1.93578 1.94270 Alpha virt. eigenvalues -- 1.95146 1.95586 1.95934 1.96243 1.97159 Alpha virt. eigenvalues -- 1.97357 1.98203 1.98762 1.99340 1.99520 Alpha virt. eigenvalues -- 2.00159 2.01342 2.01705 2.03167 2.04934 Alpha virt. eigenvalues -- 2.05189 2.06304 2.07122 2.07931 2.08103 Alpha virt. eigenvalues -- 2.09044 2.09341 2.09736 2.10453 2.11573 Alpha virt. eigenvalues -- 2.12161 2.12700 2.13943 2.14376 2.15579 Alpha virt. eigenvalues -- 2.16561 2.17300 2.19652 2.21028 2.21289 Alpha virt. eigenvalues -- 2.22647 2.23973 2.25076 2.27312 2.28156 Alpha virt. eigenvalues -- 2.28873 2.31038 2.31792 2.32289 2.33728 Alpha virt. eigenvalues -- 2.34439 2.35330 2.35341 2.36404 2.38293 Alpha virt. eigenvalues -- 2.39956 2.41327 2.43540 2.43582 2.44756 Alpha virt. eigenvalues -- 2.45002 2.45877 2.46294 2.47031 2.47494 Alpha virt. eigenvalues -- 2.49533 2.51881 2.52986 2.55059 2.55916 Alpha virt. eigenvalues -- 2.58358 2.59461 2.60110 2.60261 2.61124 Alpha virt. eigenvalues -- 2.62308 2.62770 2.63185 2.63628 2.64184 Alpha virt. eigenvalues -- 2.65758 2.66359 2.67090 2.68714 2.69330 Alpha virt. eigenvalues -- 2.70076 2.71166 2.71282 2.71548 2.72428 Alpha virt. eigenvalues -- 2.72842 2.73889 2.74462 2.75372 2.76000 Alpha virt. eigenvalues -- 2.76516 2.76904 2.77932 2.79137 2.79370 Alpha virt. eigenvalues -- 2.79998 2.80633 2.81200 2.81917 2.82497 Alpha virt. eigenvalues -- 2.82809 2.84401 2.84582 2.85207 2.86327 Alpha virt. eigenvalues -- 2.86573 2.87330 2.88917 2.89786 2.90639 Alpha virt. eigenvalues -- 2.91334 2.91597 2.92638 2.93490 2.95453 Alpha virt. eigenvalues -- 2.95726 2.96270 2.97657 2.98096 2.98328 Alpha virt. eigenvalues -- 2.99058 3.01560 3.02835 3.03908 3.05586 Alpha virt. eigenvalues -- 3.06387 3.07841 3.08379 3.09096 3.10388 Alpha virt. eigenvalues -- 3.11672 3.13120 3.14220 3.14439 3.15105 Alpha virt. eigenvalues -- 3.17225 3.18950 3.19662 3.20346 3.20744 Alpha virt. eigenvalues -- 3.22743 3.25637 3.26248 3.27690 3.29872 Alpha virt. eigenvalues -- 3.33388 3.35509 3.37437 3.39343 3.43114 Alpha virt. eigenvalues -- 3.43400 3.47455 3.50208 3.52195 3.53873 Alpha virt. eigenvalues -- 3.54864 3.56226 3.57495 3.58001 3.61315 Alpha virt. eigenvalues -- 3.63604 3.67445 3.68866 3.71105 3.74490 Alpha virt. eigenvalues -- 3.77208 3.78156 3.79054 3.81769 3.82262 Alpha virt. eigenvalues -- 3.83260 3.84461 3.84995 3.89234 3.91061 Alpha virt. eigenvalues -- 3.92094 3.92684 3.93888 3.95225 3.97129 Alpha virt. eigenvalues -- 3.97228 3.99056 4.00646 4.01594 4.03359 Alpha virt. eigenvalues -- 4.05042 4.06258 4.07993 4.10401 4.11472 Alpha virt. eigenvalues -- 4.12693 4.15537 4.16588 4.19327 4.20624 Alpha virt. eigenvalues -- 4.24336 4.28067 4.33577 4.46940 4.47802 Alpha virt. eigenvalues -- 4.58970 4.60879 4.66496 4.80584 4.81682 Alpha virt. eigenvalues -- 4.82694 4.86095 4.87655 5.08028 5.09713 Alpha virt. eigenvalues -- 5.24092 5.42627 5.50115 5.72221 6.32095 Alpha virt. eigenvalues -- 6.39416 6.43081 6.52024 6.71089 6.80057 Alpha virt. eigenvalues -- 8.06632 17.31556 17.51670 17.54742 23.55740 Alpha virt. eigenvalues -- 23.58793 23.75920 23.77469 23.85951 23.87136 Alpha virt. eigenvalues -- 23.89120 23.90118 23.92555 23.93245 23.94142 Alpha virt. eigenvalues -- 23.94299 23.97532 24.00914 24.01219 24.06072 Alpha virt. eigenvalues -- 24.08615 24.08703 24.09672 24.16331 24.17002 Alpha virt. eigenvalues -- 24.44907 35.48132 35.52776 35.66424 35.68007 Alpha virt. eigenvalues -- 35.88268 50.00766 66.78761 66.82944 189.25543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.802887 -0.006154 0.000018 0.003011 -0.060815 0.472067 2 F -0.006154 8.989172 -0.000835 0.000183 0.012551 -0.000257 3 F 0.000018 -0.000835 9.165969 -0.000001 -0.000014 0.000000 4 O 0.003011 0.000183 -0.000001 7.870739 0.034337 0.011441 5 N -0.060815 0.012551 -0.000014 0.034337 7.884951 -0.019376 6 N 0.472067 -0.000257 0.000000 0.011441 -0.019376 7.097348 7 N -0.013340 -0.004056 -0.000069 0.068206 0.212777 -0.003004 8 N 0.000030 0.000182 0.000035 -0.000445 0.034028 -0.000505 9 N 0.000022 -0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.576221 -0.076902 0.002388 0.629795 -0.734805 -0.214062 11 C 0.285956 -0.055274 0.001455 -0.091492 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-0.009065 0.002931 28 C 0.645130 0.001983 0.002193 -0.000091 0.001537 -0.000243 29 C -0.339932 -0.010310 -0.012287 -0.000633 -0.016520 0.001418 30 C -11.526432 -0.001984 0.000471 0.000384 -0.000215 -0.000164 31 C 23.117124 -0.000309 -0.000336 0.000099 -0.000699 -0.000046 32 H -0.000309 0.748186 -0.012513 -0.014703 0.009771 -0.035060 33 H -0.000336 -0.012513 0.639175 -0.052547 -0.000758 0.004892 34 H 0.000099 -0.014703 -0.052547 0.575128 -0.000279 -0.000853 35 H -0.000699 0.009771 -0.000758 -0.000279 0.493622 -0.034250 36 H -0.000046 -0.035060 0.004892 -0.000853 -0.034250 0.591826 37 H 0.000302 -0.010178 -0.002015 0.000503 -0.027870 -0.040341 38 H 0.000118 -0.009786 -0.002856 0.006829 0.003380 -0.002704 39 H 0.000001 -0.000547 0.003315 -0.003486 -0.004989 0.001880 40 H 0.000000 -0.002748 -0.000021 -0.000751 -0.000080 -0.000832 41 H 0.000000 0.001991 -0.000479 0.001047 0.000570 -0.003648 42 H -0.000003 0.002305 -0.001815 -0.019938 0.000040 -0.000389 43 H -0.000063 -0.000015 -0.003730 0.003816 -0.000284 0.000097 44 H 0.000001 -0.000153 -0.000255 0.000396 -0.000016 0.000045 45 H 0.044014 0.000306 -0.000644 -0.000514 0.000184 -0.000053 46 H 0.067550 -0.001340 -0.008037 -0.000059 -0.006022 -0.000737 47 H -0.119570 0.000011 0.000010 0.000018 -0.000040 0.000003 48 H -0.129101 0.000085 0.000132 -0.000017 0.000553 0.000062 37 38 39 40 41 42 1 S 0.016097 -0.002668 -0.000543 0.001140 -0.000147 0.004508 2 F -0.000912 -0.000522 0.000875 -0.014436 0.000548 0.000677 3 F -0.000001 -0.000096 0.001014 -0.017736 -0.023219 -0.000098 4 O -0.001717 0.191771 0.017114 -0.000109 0.000102 0.000109 5 N -0.001449 -0.036687 0.004119 -0.001359 -0.003067 -0.112375 6 N -0.004110 -0.012788 0.002815 -0.000131 -0.000078 0.000278 7 N -0.002694 0.016594 -0.017383 -0.001858 -0.000589 -0.000908 8 N 0.000018 0.005287 -0.000723 0.000279 0.000200 -0.057067 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.168539 0.164105 -0.065938 0.023336 0.049405 -0.020212 11 C 0.015746 -0.097177 0.054811 0.001164 0.008887 0.006455 12 C 0.022491 -0.144523 0.001294 0.007524 0.025874 0.054455 13 C -0.032700 0.127381 -0.085662 0.058991 -0.004196 -0.027305 14 C 0.429727 0.026228 0.002796 0.005767 -0.000138 -0.000832 15 C 0.114458 0.035821 0.022922 -0.008443 0.005495 -0.000804 16 C -0.002893 0.012531 0.064699 -0.291977 -0.025270 0.016761 17 C -0.024875 0.025223 0.349508 0.046828 -0.003124 -0.005247 18 C -0.016800 -0.051679 0.005545 -0.000738 -0.000275 0.004751 19 C 0.016812 -0.025901 0.100333 0.776590 -0.072832 0.009496 20 C 0.002163 0.020926 -0.168739 -0.041839 0.566205 0.000554 21 C 0.000620 -0.001963 0.008266 -0.001371 -0.000069 0.441980 22 C -0.012174 0.010409 -0.000944 -0.000330 0.000078 -0.001617 23 C -0.006624 0.014847 0.020655 -0.292687 -0.234607 0.004822 24 C -0.004862 -0.008259 -0.000723 -0.000018 -0.000000 -0.000119 25 C -0.000168 -0.009921 0.001858 -0.000012 -0.002107 0.026459 26 C -0.002509 -0.002074 0.000072 -0.000021 -0.000006 0.000130 27 C 0.012441 0.001114 0.000840 0.000047 0.000011 -0.000075 28 C -0.000723 -0.000244 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005096 0.000562 0.000860 0.000009 -0.000001 -0.000040 30 C 0.001259 0.001124 -0.000008 0.000000 0.000002 -0.000022 31 C 0.000302 0.000118 0.000001 0.000000 0.000000 -0.000003 32 H -0.010178 -0.009786 -0.000547 -0.002748 0.001991 0.002305 33 H -0.002015 -0.002856 0.003315 -0.000021 -0.000479 -0.001815 34 H 0.000503 0.006829 -0.003486 -0.000751 0.001047 -0.019938 35 H -0.027870 0.003380 -0.004989 -0.000080 0.000570 0.000040 36 H -0.040341 -0.002704 0.001880 -0.000832 -0.003648 -0.000389 37 H 0.550543 -0.001376 0.001720 0.000235 0.000178 -0.000036 38 H -0.001376 0.430239 -0.009779 -0.000042 0.000613 0.000424 39 H 0.001720 -0.009779 0.489847 0.002293 -0.018946 0.000731 40 H 0.000235 -0.000042 0.002293 0.487909 -0.001889 -0.000281 41 H 0.000178 0.000613 -0.018946 -0.001889 0.487819 -0.000272 42 H -0.000036 0.000424 0.000731 -0.000281 -0.000272 0.470368 43 H -0.000976 0.000107 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000013 -0.001036 0.000089 0.000007 -0.000093 0.000309 45 H 0.000303 0.000020 0.000012 0.000001 -0.000000 0.000009 46 H 0.002226 -0.004994 0.000652 0.000002 -0.000027 0.000040 47 H -0.000029 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000123 0.000154 -0.000012 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144038 -0.000039 0.045807 0.013322 -0.002817 -0.000703 2 F -0.000056 0.000028 0.000001 -0.000030 -0.000000 0.000000 3 F -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000292 -0.000882 0.000023 0.002385 -0.000002 -0.000146 5 N -0.000844 -0.000704 -0.000115 -0.001522 0.000004 -0.000057 6 N -0.011120 0.000101 0.002589 0.038090 -0.000143 -0.001472 7 N 0.000008 -0.063632 0.000059 -0.002366 -0.000003 0.000046 8 N 0.000012 -0.067324 -0.000004 -0.000049 0.000000 0.000000 9 N 0.000019 -0.000000 -0.000596 -0.001138 0.001703 0.002791 10 C 0.008903 0.018001 0.002108 0.011208 0.000093 0.000680 11 C -0.017613 0.001905 -0.000218 -0.007648 0.000127 0.000818 12 C -0.001730 -0.010297 -0.000884 0.005487 0.000008 -0.000735 13 C 0.005396 0.001445 -0.000217 -0.005166 0.000023 0.000126 14 C 0.002320 0.000452 -0.000267 -0.000326 0.000001 0.000812 15 C 0.169778 -0.000183 -0.053003 -0.000365 0.004183 -0.003414 16 C 0.000456 -0.002352 0.000064 -0.006441 -0.000002 0.000083 17 C -0.001785 -0.004559 0.000138 0.005277 -0.000005 -0.000221 18 C -0.186334 0.000278 0.018144 -0.056550 -0.007462 0.003782 19 C -0.000549 0.000163 0.000022 0.000300 0.000000 -0.000002 20 C -0.000156 -0.002532 -0.000004 0.001244 -0.000000 -0.000046 21 C -0.000630 0.027012 0.000040 0.000262 -0.000002 -0.000015 22 C 0.569819 -0.000033 -0.077159 0.012423 0.020521 0.000646 23 C 0.000068 -0.000315 -0.000002 -0.000207 -0.000000 0.000001 24 C -0.040416 0.000139 -0.026869 -0.232284 0.042265 0.094680 25 C -0.000010 0.436279 0.000009 0.000031 0.000001 0.000012 26 C -0.002453 0.000009 0.392906 -0.031782 -0.011219 0.026376 27 C -0.062674 -0.000078 0.004158 0.429609 0.016906 0.021600 28 C -0.015685 0.000006 0.087584 -0.050288 0.257782 0.067720 29 C -0.012586 -0.000092 -0.034610 0.241340 0.068772 0.203892 30 C -0.004889 -0.000006 -0.028062 -0.058201 0.020826 -0.003462 31 C -0.000063 0.000001 0.044014 0.067550 -0.119570 -0.129101 32 H -0.000015 -0.000153 0.000306 -0.001340 0.000011 0.000085 33 H -0.003730 -0.000255 -0.000644 -0.008037 0.000010 0.000132 34 H 0.003816 0.000396 -0.000514 -0.000059 0.000018 -0.000017 35 H -0.000284 -0.000016 0.000184 -0.006022 -0.000040 0.000553 36 H 0.000097 0.000045 -0.000053 -0.000737 0.000003 0.000062 37 H -0.000976 0.000013 0.000303 0.002226 -0.000029 -0.000123 38 H 0.000107 -0.001036 0.000020 -0.004994 -0.000017 0.000154 39 H -0.000025 0.000089 0.000012 0.000652 -0.000000 -0.000012 40 H -0.000011 0.000007 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000093 -0.000000 -0.000027 0.000000 -0.000000 42 H -0.000036 0.000309 0.000009 0.000040 -0.000000 0.000000 43 H 0.422910 -0.000001 -0.020074 0.001416 0.004395 -0.000232 44 H -0.000001 0.463355 0.000000 0.000003 0.000000 0.000002 45 H -0.020074 0.000000 0.563338 -0.007054 -0.031777 0.003687 46 H 0.001416 0.000003 -0.007054 0.547190 0.004011 -0.033968 47 H 0.004395 0.000000 -0.031777 0.004011 0.497795 -0.004297 48 H -0.000232 0.000002 0.003687 -0.033968 -0.004297 0.503797 Mulliken charges: 1 1 S -0.122107 2 F -0.120622 3 F -0.177636 4 O -0.186935 5 N 0.192802 6 N 0.313803 7 N -0.166231 8 N -0.211485 9 N -0.252579 10 C 1.034428 11 C 0.029763 12 C -1.171029 13 C 0.783900 14 C -0.910077 15 C 0.309995 16 C -1.337576 17 C 0.056093 18 C -0.183207 19 C 0.318244 20 C -0.156974 21 C -0.017630 22 C -0.135536 23 C -0.821170 24 C 1.107234 25 C -0.092744 26 C -0.495743 27 C -0.245407 28 C -0.712952 29 C -0.761300 30 C 2.052183 31 C -1.818351 32 H 0.257892 33 H 0.327956 34 H 0.259540 35 H 0.189258 36 H 0.147265 37 H 0.173744 38 H 0.331286 39 H 0.217541 40 H 0.267599 41 H 0.246055 42 H 0.203836 43 H 0.339786 44 H 0.204542 45 H 0.116601 46 H 0.132532 47 H 0.237930 48 H 0.245484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.122107 2 F -0.120622 3 F -0.177636 4 O 0.144351 5 N 0.192802 6 N 0.313803 7 N -0.166231 8 N -0.211485 9 N -0.252579 10 C 1.034428 11 C 0.287656 12 C -0.583534 13 C 0.783900 14 C -0.399810 15 C 0.309995 16 C -1.337576 17 C 0.273634 18 C -0.183207 19 C 0.585843 20 C 0.089081 21 C 0.186206 22 C 0.204249 23 C -0.821170 24 C 1.107234 25 C 0.111798 26 C -0.379142 27 C -0.112875 28 C -0.475022 29 C -0.515816 30 C 2.052183 31 C -1.818351 Electronic spatial extent (au): = 17595.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2739 Y= -3.8386 Z= 5.6578 Tot= 8.6348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.7095 YY= -196.8855 ZZ= -171.3739 XY= -6.3916 XZ= 27.6737 YZ= -6.8243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3866 YY= 15.4374 ZZ= 40.9491 XY= -6.3916 XZ= 27.6737 YZ= -6.8243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -640.8998 YYY= -3.1500 ZZZ= -36.9992 XYY= 20.0319 XXY= -153.2539 XXZ= 242.3738 XZZ= -25.9754 YZZ= 12.8538 YYZ= -38.9075 XYZ= 26.2109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27675.8149 YYYY= -3253.1715 ZZZZ= -1977.5923 XXXY= -947.8523 XXXZ= 1711.8938 YYYX= 369.1096 YYYZ= 2.2132 ZZZX= 49.9926 ZZZY= 136.4804 XXYY= -4128.2140 XXZZ= -3534.9586 YYZZ= -858.9495 XXYZ= 68.4227 YYXZ= 72.8894 ZZXY= -58.4189 N-N= 3.077250242013D+03 E-N=-1.036232534453D+04 KE= 1.789717863932D+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 0.001354333 0.000687111 -0.001543887 2 9 -0.000424991 -0.000261466 -0.001290779 3 9 -0.003702278 -0.000602613 -0.000882165 4 8 0.001578384 0.001708139 -0.002185623 5 7 -0.002259025 0.001475959 0.001316611 6 7 0.000940864 0.000499807 -0.002006155 7 7 -0.001078827 0.001687403 0.000476945 8 7 -0.000190503 0.001364625 -0.001250552 9 7 0.001842853 0.000624440 -0.000836162 10 6 -0.001580916 -0.001189100 0.002641771 11 6 -0.000414685 -0.000060580 0.000513616 12 6 0.000187082 -0.001295409 0.000756709 13 6 0.000175879 0.000095046 -0.000639450 14 6 -0.000330067 -0.000124855 0.000426515 15 6 -0.001895846 -0.000975356 0.002673389 16 6 0.000253084 -0.000229259 0.001458376 17 6 0.000618899 0.000019173 0.000389031 18 6 0.000474069 -0.000034041 0.000740609 19 6 -0.000761071 -0.000134442 -0.000111546 20 6 -0.001241211 -0.000025895 -0.000768516 21 6 0.001882187 -0.005067267 0.002599456 22 6 -0.000266703 -0.000282684 0.000053932 23 6 0.005347613 0.000838579 0.001431648 24 6 -0.000836598 -0.000154816 0.000379365 25 6 0.001568176 0.001416157 -0.003397088 26 6 0.000715421 -0.000379464 0.001212363 27 6 0.000575672 0.000210334 -0.000371182 28 6 0.001177299 -0.000172222 0.000973072 29 6 -0.000371387 0.000667740 -0.002210945 30 6 0.000019478 -0.000004642 0.000044886 31 6 -0.003141502 -0.000978582 0.001248823 32 1 0.000450369 0.000101696 -0.000563242 33 1 -0.000438974 0.000383272 0.000544441 34 1 0.000368022 0.000361690 -0.000363656 35 1 -0.000042165 -0.000517793 -0.000436279 36 1 0.000139137 -0.000036277 0.000016958 37 1 -0.000154419 0.000164861 0.000048400 38 1 -0.000864702 -0.000136109 -0.000318338 39 1 -0.000761535 0.000074890 -0.000338409 40 1 0.000110224 -0.000022685 0.000243538 41 1 0.000368276 0.000072924 -0.000257390 42 1 0.000361841 -0.000090794 -0.000077778 43 1 0.000001979 -0.000097458 0.000230409 44 1 0.000056088 0.000065678 -0.000263675 45 1 0.000169858 0.000251865 -0.000302875 46 1 0.000870717 0.000372276 -0.000426341 47 1 -0.000417165 -0.000212228 0.000440787 48 1 -0.000433231 -0.000057627 -0.000019615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005347613 RMS 0.001189286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004049799 RMS 0.000740039 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 0.00230 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-1.04076225D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10255590 RMS(Int)= 0.00325108 Iteration 2 RMS(Cart)= 0.00605387 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00117 0.00000 -0.00391 -0.00391 3.33467 R2 3.25930 -0.00122 0.00000 -0.00420 -0.00420 3.25509 R3 2.58359 -0.00132 0.00000 -0.00255 -0.00255 2.58104 R4 2.55235 0.00385 0.00000 0.00700 0.00700 2.55935 R5 2.67242 0.00291 0.00000 0.00671 0.00671 2.67912 R6 1.84084 -0.00000 0.00000 -0.00000 -0.00000 1.84084 R7 2.56966 0.00198 0.00000 0.00334 0.00334 2.57300 R8 2.75425 0.00069 0.00000 0.00184 0.00184 2.75609 R9 2.54916 -0.00284 0.00000 -0.00527 -0.00527 2.54389 R10 2.44569 0.00278 0.00000 0.00429 0.00429 2.44999 R11 2.61087 0.00169 0.00000 0.00367 0.00366 2.61453 R12 2.50364 -0.00123 0.00000 -0.00208 -0.00208 2.50156 R13 2.49827 0.00405 0.00000 0.00683 0.00682 2.50510 R14 2.56360 0.00156 0.00000 0.00321 0.00321 2.56681 R15 2.18461 0.00212 0.00000 0.00162 0.00162 2.18623 R16 2.97409 0.00071 0.00000 0.00276 0.00276 2.97685 R17 2.93613 0.00050 0.00000 0.00183 0.00183 2.93796 R18 2.91728 0.00019 0.00000 0.00067 0.00067 2.91795 R19 2.90811 0.00025 0.00000 0.00087 0.00087 2.90898 R20 2.85573 0.00082 0.00000 0.00261 0.00261 2.85834 R21 2.06436 -0.00070 0.00000 -0.00201 -0.00201 2.06235 R22 2.06092 -0.00030 0.00000 -0.00085 -0.00085 2.06006 R23 2.05614 -0.00057 0.00000 -0.00163 -0.00163 2.05451 R24 2.63559 0.00042 0.00000 0.00093 0.00093 2.63652 R25 2.64390 0.00048 0.00000 0.00109 0.00109 2.64499 R26 2.05756 0.00008 0.00000 0.00023 0.00023 2.05779 R27 2.06279 -0.00013 0.00000 -0.00036 -0.00036 2.06243 R28 2.06386 -0.00019 0.00000 -0.00055 -0.00055 2.06331 R29 2.61702 -0.00011 0.00000 -0.00024 -0.00024 2.61679 R30 2.63115 0.00005 0.00000 0.00013 0.00012 2.63128 R31 2.04390 -0.00022 0.00000 -0.00060 -0.00060 2.04330 R32 2.59389 -0.00024 0.00000 -0.00066 -0.00066 2.59323 R33 2.78567 0.00014 0.00000 0.00040 0.00040 2.78606 R34 2.61831 -0.00023 0.00000 -0.00053 -0.00053 2.61778 R35 2.04407 0.00012 0.00000 0.00032 0.00032 2.04439 R36 2.61666 -0.00019 0.00000 -0.00043 -0.00043 2.61623 R37 2.04522 0.00012 0.00000 0.00033 0.00033 2.04555 R38 2.03952 -0.00017 0.00000 -0.00048 -0.00048 2.03904 R39 2.03722 0.00018 0.00000 0.00051 0.00051 2.03773 R40 2.65322 0.00109 0.00000 0.00241 0.00241 2.65562 R41 2.65239 0.00156 0.00000 0.00345 0.00345 2.65584 R42 2.03919 0.00023 0.00000 0.00063 0.00063 2.03982 R43 2.61902 -0.00047 0.00000 -0.00098 -0.00098 2.61805 R44 2.04709 -0.00037 0.00000 -0.00105 -0.00105 2.04604 R45 2.62186 -0.00059 0.00000 -0.00123 -0.00123 2.62063 R46 2.04462 -0.00048 0.00000 -0.00134 -0.00134 2.04327 R47 2.65202 0.00110 0.00000 0.00245 0.00245 2.65446 R48 2.04652 -0.00010 0.00000 -0.00027 -0.00027 2.04625 R49 2.64939 0.00078 0.00000 0.00172 0.00172 2.65111 R50 2.04675 -0.00002 0.00000 -0.00006 -0.00006 2.04669 R51 2.70188 -0.00140 0.00000 -0.00341 -0.00341 2.69848 A1 1.55521 0.00113 0.00000 0.00333 0.00334 1.55855 A2 1.89343 -0.00036 0.00000 -0.00222 -0.00222 1.89121 A3 2.10266 -0.00025 0.00000 -0.00062 -0.00062 2.10204 A4 1.90360 0.00061 0.00000 0.00173 0.00172 1.90533 A5 2.27691 -0.00036 0.00000 -0.00108 -0.00108 2.27582 A6 1.96900 -0.00088 0.00000 -0.00192 -0.00191 1.96709 A7 1.79505 0.00178 0.00000 0.00614 0.00614 1.80120 A8 1.79622 0.00142 0.00000 0.00793 0.00792 1.80414 A9 1.87065 0.00087 0.00000 0.00741 0.00742 1.87806 A10 1.90324 -0.00036 0.00000 -0.00243 -0.00243 1.90081 A11 1.92677 -0.00052 0.00000 -0.00551 -0.00551 1.92126 A12 1.92234 -0.00027 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00035 0.00000 -0.00172 -0.00172 1.90202 A14 1.93604 0.00063 0.00000 0.00222 0.00221 1.93825 A15 1.94475 0.00035 0.00000 0.00498 0.00493 1.94968 A16 1.97876 0.00027 0.00000 0.00628 0.00624 1.98500 A17 1.85505 -0.00019 0.00000 -0.00432 -0.00431 1.85074 A18 1.91929 -0.00006 0.00000 0.00356 0.00350 1.92279 A19 1.89576 -0.00041 0.00000 -0.00898 -0.00897 1.88679 A20 1.86573 -0.00003 0.00000 -0.00295 -0.00294 1.86280 A21 1.96147 -0.00034 0.00000 -0.00115 -0.00116 1.96031 A22 1.88892 -0.00056 0.00000 -0.00750 -0.00750 1.88142 A23 1.87384 0.00034 0.00000 0.00384 0.00383 1.87767 A24 1.89014 0.00065 0.00000 0.00370 0.00369 1.89383 A25 1.94382 0.00016 0.00000 0.00348 0.00347 1.94729 A26 1.90439 -0.00029 0.00000 -0.00284 -0.00284 1.90155 A27 2.15451 -0.00025 0.00000 -0.00113 -0.00113 2.15337 A28 2.10633 0.00031 0.00000 0.00111 0.00111 2.10744 A29 2.02225 -0.00006 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00104 0.00000 0.00741 0.00740 1.93227 A31 1.93360 -0.00007 0.00000 -0.00075 -0.00076 1.93284 A32 1.91642 -0.00033 0.00000 -0.00265 -0.00265 1.91376 A33 1.90156 -0.00039 0.00000 -0.00128 -0.00129 1.90027 A34 1.89690 -0.00028 0.00000 -0.00103 -0.00103 1.89587 A35 1.88973 -0.00000 0.00000 -0.00185 -0.00186 1.88787 A36 1.97713 -0.00051 0.00000 -0.00131 -0.00131 1.97581 A37 2.10382 -0.00029 0.00000 -0.00164 -0.00165 2.10216 A38 2.20181 0.00080 0.00000 0.00268 0.00266 2.20447 A39 2.08437 0.00017 0.00000 0.00063 0.00061 2.08498 A40 2.03276 -0.00013 0.00000 -0.00058 -0.00059 2.03216 A41 2.16605 -0.00003 0.00000 -0.00003 -0.00004 2.16602 A42 2.13520 0.00011 0.00000 0.00070 0.00070 2.13590 A43 2.05721 0.00076 0.00000 0.00469 0.00469 2.06190 A44 2.09073 -0.00086 0.00000 -0.00535 -0.00535 2.08538 A45 1.99547 0.00016 0.00000 0.00066 0.00065 1.99612 A46 2.07692 0.00175 0.00000 0.00697 0.00697 2.08388 A47 2.21079 -0.00191 0.00000 -0.00761 -0.00761 2.20318 A48 2.04518 -0.00032 0.00000 -0.00153 -0.00153 2.04366 A49 2.11382 -0.00008 0.00000 -0.00076 -0.00076 2.11306 A50 2.12418 0.00041 0.00000 0.00229 0.00229 2.12647 A51 2.06758 -0.00055 0.00000 -0.00247 -0.00247 2.06511 A52 2.12107 -0.00017 0.00000 -0.00154 -0.00154 2.11953 A53 2.09453 0.00072 0.00000 0.00401 0.00401 2.09854 A54 1.92894 -0.00150 0.00000 -0.00616 -0.00616 1.92278 A55 2.14657 0.00045 0.00000 0.00120 0.00121 2.14777 A56 2.20766 0.00105 0.00000 0.00495 0.00495 2.21262 A57 1.92792 0.00010 0.00000 -0.00075 -0.00076 1.92716 A58 2.10363 -0.00022 0.00000 -0.00066 -0.00066 2.10297 A59 2.25162 0.00012 0.00000 0.00141 0.00141 2.25304 A60 2.06792 -0.00028 0.00000 -0.00108 -0.00108 2.06684 A61 2.08516 -0.00058 0.00000 -0.00226 -0.00226 2.08290 A62 2.13010 0.00086 0.00000 0.00334 0.00334 2.13344 A63 2.12608 -0.00162 0.00000 -0.00651 -0.00651 2.11958 A64 2.08879 0.00156 0.00000 0.00615 0.00615 2.09495 A65 2.06831 0.00007 0.00000 0.00036 0.00036 2.06866 A66 2.00094 -0.00231 0.00000 -0.00964 -0.00964 1.99130 A67 2.12537 0.00101 0.00000 0.00391 0.00391 2.12927 A68 2.15687 0.00130 0.00000 0.00573 0.00574 2.16260 A69 2.11223 -0.00008 0.00000 -0.00026 -0.00026 2.11197 A70 2.09953 0.00023 0.00000 0.00129 0.00129 2.10082 A71 2.07139 -0.00014 0.00000 -0.00101 -0.00101 2.07038 A72 2.10947 0.00037 0.00000 0.00177 0.00177 2.11124 A73 2.07340 0.00075 0.00000 0.00494 0.00494 2.07834 A74 2.10031 -0.00112 0.00000 -0.00671 -0.00671 2.09361 A75 2.09489 -0.00058 0.00000 -0.00247 -0.00247 2.09242 A76 2.10004 -0.00036 0.00000 -0.00281 -0.00281 2.09723 A77 2.08825 0.00094 0.00000 0.00529 0.00529 2.09353 A78 2.09716 -0.00101 0.00000 -0.00446 -0.00446 2.09270 A79 2.09830 0.00006 0.00000 -0.00054 -0.00054 2.09776 A80 2.08772 0.00095 0.00000 0.00500 0.00500 2.09273 A81 2.08429 0.00124 0.00000 0.00508 0.00508 2.08937 A82 2.09760 -0.00039 0.00000 -0.00162 -0.00162 2.09598 A83 2.10129 -0.00085 0.00000 -0.00345 -0.00345 2.09784 A84 3.14024 0.00004 0.00000 0.00239 0.00239 3.14263 A85 3.14117 -0.00001 0.00000 -0.00074 -0.00074 3.14042 D1 0.00873 -0.00004 0.00000 -0.00124 -0.00123 0.00750 D2 3.12069 -0.00014 0.00000 -0.01035 -0.01033 3.11036 D3 -0.00681 0.00007 0.00000 0.00344 0.00344 -0.00337 D4 3.13155 0.00003 0.00000 0.00168 0.00167 3.13322 D5 -2.73815 -0.00059 0.00000 -0.03423 -0.03423 -2.77238 D6 -0.65750 -0.00061 0.00000 -0.03113 -0.03113 -0.68863 D7 1.47368 -0.00040 0.00000 -0.03349 -0.03348 1.44020 D8 3.13525 -0.00001 0.00000 0.00068 0.00066 3.13591 D9 -0.00072 -0.00012 0.00000 -0.00598 -0.00601 -0.00673 D10 -1.02239 -0.00006 0.00000 -0.00055 -0.00055 -1.02294 D11 1.06404 0.00017 0.00000 -0.00161 -0.00160 1.06244 D12 3.11753 -0.00029 0.00000 -0.00684 -0.00684 3.11069 D13 2.11223 0.00008 0.00000 0.00773 0.00773 2.11995 D14 -2.08453 0.00031 0.00000 0.00667 0.00668 -2.07785 D15 -0.03105 -0.00014 0.00000 0.00145 0.00144 -0.02960 D16 -0.00305 0.00014 0.00000 0.00644 0.00643 0.00337 D17 -3.13993 0.00015 0.00000 0.00696 0.00695 -3.13298 D18 -3.13828 0.00001 0.00000 -0.00110 -0.00112 -3.13941 D19 0.00802 0.00003 0.00000 -0.00059 -0.00060 0.00742 D20 -0.00810 0.00000 0.00000 -0.00134 -0.00134 -0.00945 D21 -3.11808 0.00013 0.00000 0.00847 0.00848 -3.10960 D22 0.00273 0.00006 0.00000 0.00417 0.00418 0.00690 D23 -3.13428 0.00000 0.00000 0.00027 0.00025 -3.13403 D24 0.00430 0.00007 0.00000 0.00378 0.00377 0.00807 D25 3.14113 0.00009 0.00000 0.00376 0.00376 -3.13830 D26 0.00529 -0.00008 0.00000 -0.00382 -0.00382 0.00147 D27 -3.14122 -0.00010 0.00000 -0.00436 -0.00438 3.13758 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00008 -0.00617 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00039 0.00000 -0.06375 -0.06376 -0.93966 D31 1.30047 0.00003 0.00000 -0.05014 -0.05013 1.25034 D32 -2.93822 0.00003 0.00000 -0.05304 -0.05303 -2.99126 D33 -2.94422 -0.00032 0.00000 -0.06528 -0.06529 -3.00952 D34 -0.76785 0.00010 0.00000 -0.05167 -0.05166 -0.81951 D35 1.27665 0.00009 0.00000 -0.05457 -0.05457 1.22207 D36 1.21029 -0.00070 0.00000 -0.06703 -0.06704 1.14325 D37 -2.89652 -0.00028 0.00000 -0.05342 -0.05341 -2.94993 D38 -0.85202 -0.00029 0.00000 -0.05632 -0.05632 -0.90834 D39 1.15626 -0.00089 0.00000 -0.07761 -0.07761 1.07864 D40 -0.92946 -0.00041 0.00000 -0.07002 -0.07002 -0.99948 D41 -3.02357 -0.00056 0.00000 -0.07101 -0.07101 -3.09458 D42 -3.07873 -0.00020 0.00000 -0.06996 -0.06996 3.13450 D43 1.11874 0.00028 0.00000 -0.06236 -0.06236 1.05638 D44 -0.97537 0.00013 0.00000 -0.06336 -0.06336 -1.03873 D45 -0.96931 -0.00040 0.00000 -0.07054 -0.07055 -1.03986 D46 -3.05503 0.00008 0.00000 -0.06295 -0.06295 -3.11798 D47 1.13405 -0.00008 0.00000 -0.06395 -0.06395 1.07010 D48 -3.07895 -0.00010 0.00000 -0.11497 -0.11497 3.08927 D49 0.07866 -0.00005 0.00000 -0.11167 -0.11167 -0.03301 D50 1.15317 -0.00065 0.00000 -0.11974 -0.11974 1.03343 D51 -1.97241 -0.00060 0.00000 -0.11644 -0.11644 -2.08884 D52 -0.96720 -0.00049 0.00000 -0.12025 -0.12025 -1.08744 D53 2.19041 -0.00044 0.00000 -0.11694 -0.11694 2.07347 D54 1.12500 0.00032 0.00000 0.01361 0.01362 1.13862 D55 -0.98177 0.00017 0.00000 0.01082 0.01083 -0.97094 D56 -3.06828 0.00042 0.00000 0.01529 0.01530 -3.05298 D57 -1.08433 -0.00025 0.00000 -0.00100 -0.00100 -1.08533 D58 3.09208 -0.00041 0.00000 -0.00379 -0.00379 3.08829 D59 1.00557 -0.00015 0.00000 0.00068 0.00068 1.00625 D60 -3.12050 0.00005 0.00000 0.00573 0.00573 -3.11477 D61 1.05591 -0.00011 0.00000 0.00294 0.00294 1.05885 D62 -1.03060 0.00014 0.00000 0.00741 0.00741 -1.02319 D63 1.92568 -0.00017 0.00000 -0.00019 -0.00020 1.92548 D64 -1.24964 -0.00031 0.00000 -0.01064 -0.01065 -1.26029 D65 -2.16744 0.00046 0.00000 0.01395 0.01396 -2.15348 D66 0.94043 0.00032 0.00000 0.00350 0.00351 0.94394 D67 -0.11256 -0.00007 0.00000 0.00348 0.00348 -0.10908 D68 2.99531 -0.00021 0.00000 -0.00697 -0.00698 2.98834 D69 0.01345 -0.00024 0.00000 -0.00978 -0.00978 0.00367 D70 -3.13028 -0.00001 0.00000 0.00009 0.00009 -3.13020 D71 3.13974 -0.00029 0.00000 -0.01292 -0.01292 3.12682 D72 -0.00400 -0.00006 0.00000 -0.00306 -0.00306 -0.00705 D73 3.13012 0.00003 0.00000 0.00093 0.00093 3.13105 D74 -0.00183 -0.00008 0.00000 -0.00445 -0.00447 -0.00629 D75 0.00338 0.00008 0.00000 0.00400 0.00401 0.00739 D76 -3.12857 -0.00004 0.00000 -0.00138 -0.00139 -3.12996 D77 -3.14152 0.00023 0.00000 0.00988 0.00988 -3.13164 D78 0.00101 0.00019 0.00000 0.00805 0.00805 0.00906 D79 0.00216 0.00000 0.00000 0.00028 0.00029 0.00245 D80 -3.13849 -0.00004 0.00000 -0.00155 -0.00155 -3.14004 D81 -0.00106 -0.00004 0.00000 -0.00220 -0.00220 -0.00326 D82 -3.14135 -0.00003 0.00000 -0.00154 -0.00154 3.14030 D83 3.13071 0.00008 0.00000 0.00334 0.00332 3.13403 D84 -0.00958 0.00009 0.00000 0.00400 0.00399 -0.00559 D85 0.00398 -0.00009 0.00000 -0.00502 -0.00502 -0.00105 D86 -3.13403 -0.00005 0.00000 -0.00306 -0.00305 -3.13709 D87 3.14056 -0.00002 0.00000 -0.00072 -0.00073 3.13983 D88 0.00256 0.00002 0.00000 0.00124 0.00123 0.00379 D89 -3.02069 -0.00001 0.00000 -0.00098 -0.00098 -3.02168 D90 0.12211 0.00001 0.00000 -0.00032 -0.00032 0.12179 D91 0.12611 -0.00008 0.00000 -0.00545 -0.00545 0.12067 D92 -3.01427 -0.00006 0.00000 -0.00479 -0.00479 -3.01906 D93 3.14139 0.00002 0.00000 0.00073 0.00073 -3.14107 D94 0.00047 0.00004 0.00000 0.00176 0.00177 0.00224 D95 -0.00115 0.00006 0.00000 0.00257 0.00257 0.00142 D96 3.14112 0.00008 0.00000 0.00361 0.00361 -3.13846 D97 3.14129 0.00000 0.00000 0.00020 0.00021 3.14150 D98 -0.00098 -0.00002 0.00000 -0.00084 -0.00084 -0.00182 D99 -0.00158 -0.00001 0.00000 -0.00045 -0.00046 -0.00204 D100 3.13933 -0.00003 0.00000 -0.00150 -0.00151 3.13782 D101 -3.13491 -0.00001 0.00000 -0.00019 -0.00019 -3.13510 D102 0.01606 -0.00005 0.00000 -0.00222 -0.00222 0.01384 D103 0.00549 -0.00002 0.00000 -0.00084 -0.00083 0.00465 D104 -3.12673 -0.00006 0.00000 -0.00286 -0.00286 -3.12959 D105 3.13560 0.00001 0.00000 0.00066 0.00066 3.13625 D106 -0.00550 0.00003 0.00000 0.00131 0.00131 -0.00420 D107 -0.00483 0.00003 0.00000 0.00130 0.00130 -0.00352 D108 3.13726 0.00004 0.00000 0.00195 0.00195 3.13921 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13950 -0.00002 0.00000 -0.00091 -0.00091 -3.14041 D111 3.12978 0.00004 0.00000 0.00199 0.00199 3.13177 D112 -0.00714 0.00002 0.00000 0.00110 0.00110 -0.00604 D113 0.00127 -0.00002 0.00000 -0.00091 -0.00091 0.00036 D114 -3.13979 0.00000 0.00000 0.00020 0.00020 -3.13960 D115 -3.14082 -0.00004 0.00000 -0.00157 -0.00156 3.14080 D116 0.00130 -0.00001 0.00000 -0.00046 -0.00046 0.00084 D117 -0.00108 0.00001 0.00000 0.00043 0.00043 -0.00065 D118 -3.14122 -0.00002 0.00000 -0.00076 -0.00076 3.14121 D119 3.13587 0.00003 0.00000 0.00128 0.00129 3.13716 D120 -0.00427 0.00000 0.00000 0.00010 0.00010 -0.00417 D121 0.00173 0.00000 0.00000 0.00004 0.00004 0.00176 D122 -3.14132 0.00003 0.00000 0.00122 0.00122 -3.14010 D123 -3.14039 -0.00002 0.00000 -0.00107 -0.00107 -3.14146 D124 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 Item Value Threshold Converged? Maximum Force 0.004050 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.628988 0.001800 NO RMS Displacement 0.103598 0.001200 NO Predicted change in Energy=-6.041210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757169 -1.683736 2.585600 2 9 0 -3.553640 -1.370749 1.700951 3 9 0 -7.046568 -1.280933 -1.429805 4 8 0 -0.939131 0.310422 -1.271965 5 7 0 -2.118296 2.108628 0.697686 6 7 0 1.548849 -1.005678 0.238001 7 7 0 -1.712415 2.819997 -0.390018 8 7 0 -3.376700 3.901855 0.670677 9 7 0 8.689470 0.921450 -1.651138 10 6 0 -1.606468 -0.198037 -0.129121 11 6 0 -0.899963 -1.546961 0.274329 12 6 0 -1.486492 0.835748 1.025864 13 6 0 -3.085991 -0.486636 -0.463796 14 6 0 -0.832690 -2.530311 -0.908103 15 6 0 0.475599 -1.357958 0.874309 16 6 0 -3.982245 -1.051608 0.443995 17 6 0 -3.599860 -0.206477 -1.735221 18 6 0 2.663202 -0.956691 1.056554 19 6 0 -5.308044 -1.328671 0.155887 20 6 0 -4.924697 -0.464365 -2.077437 21 6 0 -3.110757 2.775140 1.316517 22 6 0 2.420493 -1.294585 2.364250 23 6 0 -5.754078 -1.021624 -1.119164 24 6 0 3.963953 -0.562441 0.485380 25 6 0 -2.500492 3.883372 -0.367056 26 6 0 5.147750 -0.634678 1.239212 27 6 0 4.039189 -0.099971 -0.839622 28 6 0 6.364169 -0.254634 0.695839 29 6 0 5.251479 0.281863 -1.394336 30 6 0 6.424928 0.208239 -0.628996 31 6 0 7.676329 0.601532 -1.193285 32 1 0 -1.523056 -1.993042 1.051378 33 1 0 -0.429284 1.026491 1.211146 34 1 0 -1.944541 0.467956 1.940701 35 1 0 -0.196705 -2.137513 -1.699942 36 1 0 -1.828687 -2.715262 -1.314202 37 1 0 -0.420484 -3.483228 -0.570180 38 1 0 -1.119741 1.265712 -1.333022 39 1 0 -2.933796 0.221991 -2.471365 40 1 0 -5.961103 -1.766693 0.898881 41 1 0 -5.306529 -0.240505 -3.065267 42 1 0 -3.593109 2.414465 2.211795 43 1 0 3.106580 -1.332508 3.195287 44 1 0 -2.434906 4.660150 -1.113702 45 1 0 5.125876 -0.997064 2.259248 46 1 0 3.134158 -0.042876 -1.428494 47 1 0 7.268123 -0.316928 1.288721 48 1 0 5.294755 0.638169 -2.416197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411762 0.000000 3 F 8.785445 4.691508 0.000000 4 O 4.662072 4.301189 6.313328 0.000000 5 N 5.120014 3.895230 6.348481 2.916076 0.000000 6 N 2.568607 5.320611 8.760053 3.194083 4.833028 7 N 5.936055 5.032357 6.808229 2.770156 1.361574 8 N 7.207956 5.375232 6.688890 4.755417 2.190884 9 N 9.362603 12.899009 15.890952 9.655418 11.123586 10 C 3.894072 2.918201 5.697291 1.417732 2.503254 11 C 2.847239 3.017997 6.384011 2.417112 3.876454 12 C 3.716799 3.097979 6.436233 2.419832 1.458458 13 C 5.049926 2.384635 4.153342 2.428466 3.003476 14 C 3.930687 3.944023 6.359669 2.865918 5.074553 15 C 1.764634 4.113182 7.867520 3.064546 4.333209 16 C 5.239094 1.365830 3.599138 3.749692 3.677738 17 C 6.311537 3.628353 3.623193 2.749776 3.670665 18 C 2.549419 6.263851 10.028297 4.472626 5.691018 19 C 6.543424 2.338147 2.353542 4.879835 4.720494 20 C 7.450798 4.120382 2.364011 4.139301 4.711421 21 C 6.037631 4.187162 6.283679 4.182228 1.346168 22 C 1.722521 6.011325 10.199033 5.204343 5.912689 23 C 7.520639 3.594004 1.354352 4.998140 5.130139 24 C 3.993956 7.658014 11.198917 5.281135 6.646309 25 C 7.093886 5.743828 6.961774 4.002834 2.104629 26 C 4.710678 8.744667 12.499708 6.652019 7.785526 27 C 5.001211 8.106815 11.164094 5.013882 6.719809 28 C 6.087033 10.030897 13.616883 7.584836 8.805522 29 C 6.316826 9.478505 12.396998 6.191886 7.875736 30 C 6.785034 10.367916 13.577191 7.392781 8.852018 31 C 8.208362 11.763448 14.844639 8.620737 10.088696 32 H 2.765671 2.220916 6.096930 3.323378 4.159700 33 H 3.262227 3.968409 7.489144 2.634111 2.070610 34 H 3.513532 2.455100 6.360001 3.369999 2.065692 35 H 4.413803 4.839733 6.908496 2.593597 5.241263 36 H 4.791571 3.724826 5.412665 3.154022 5.234642 37 H 3.818899 4.408772 7.035200 3.892721 5.979874 38 H 5.251441 4.698913 6.451515 0.974128 2.414828 39 H 6.544304 4.508798 4.500947 2.329177 3.777211 40 H 6.927271 2.568261 2.614761 5.852109 5.461296 41 H 8.413302 5.202587 2.604796 4.753274 5.462881 42 H 5.988314 3.819733 6.232463 4.858722 2.135682 43 H 2.452511 6.825909 11.157085 6.246867 6.736376 44 H 8.007438 6.748747 7.527537 4.602448 3.145097 45 H 4.434369 8.705478 12.722346 7.138859 8.035038 46 H 4.945245 7.502221 10.255729 4.091578 6.061178 47 H 6.778096 10.880765 14.602400 8.620308 9.712750 48 H 7.141352 9.963973 12.528535 6.346497 8.173851 6 7 8 9 10 6 N 0.000000 7 N 5.066166 0.000000 8 N 6.966500 2.250630 0.000000 9 N 7.633553 10.648667 12.643816 0.000000 10 C 3.277665 3.031142 4.536795 10.467862 0.000000 11 C 2.508184 4.491297 5.998409 10.087502 1.575283 12 C 3.636602 2.448061 3.619400 10.522542 1.554701 13 C 4.716319 3.581337 4.542069 11.918640 1.544113 14 C 3.051194 5.446845 7.094877 10.155702 2.577798 15 C 1.296478 4.882748 6.522829 8.890515 2.585979 16 C 5.535119 4.564760 4.995484 12.994418 2.588699 17 C 5.571493 3.812029 4.766187 12.341269 2.559930 18 C 1.383550 5.958352 7.761107 6.868399 4.495716 19 C 6.864987 5.517065 5.599420 14.291913 3.880880 20 C 6.896454 4.894198 5.386307 13.691156 3.857137 21 C 6.096696 2.206725 1.325641 12.308066 3.632153 22 C 2.316067 6.449550 7.967347 7.767511 4.861659 23 C 7.427981 5.623588 5.752921 14.583368 4.342942 24 C 2.467870 6.665459 8.593570 5.394178 5.616048 25 C 6.376996 1.323768 1.358297 11.646334 4.184949 26 C 3.753952 7.851817 9.673139 4.829020 6.905249 27 C 2.860659 6.466010 8.561017 4.829801 5.691034 28 C 4.894996 8.709973 10.590635 3.506922 8.013415 29 C 4.246382 7.479746 9.581967 3.506394 6.990173 30 C 5.099159 8.549545 10.554802 2.584878 8.057187 31 C 6.494438 9.680668 11.684859 1.156906 9.377744 32 H 3.327622 5.027805 6.191183 10.958720 2.150019 33 H 2.998288 2.725218 4.152961 9.558000 2.163688 34 H 4.156267 3.319372 3.931374 11.233394 2.200455 35 H 2.843173 5.346978 7.225383 9.398071 2.866440 36 H 4.091425 5.613085 7.079712 11.134219 2.791096 37 H 3.266448 6.436783 8.050986 10.176489 3.520450 38 H 3.840404 1.912151 4.007234 9.820404 1.956743 39 H 5.379771 3.545900 4.859011 11.673145 2.724763 40 H 7.577287 6.383599 6.234072 15.111850 4.741341 41 H 7.648090 5.425982 5.902598 14.115165 4.723686 42 H 6.483284 3.235877 2.152721 12.961986 4.031352 43 H 3.358405 7.302083 8.706614 7.728960 5.878055 44 H 7.056842 2.105202 2.155457 11.748126 5.025703 45 H 4.108605 8.267453 9.940662 5.627701 7.187991 46 H 2.493472 5.723962 7.896752 5.642782 4.917925 47 H 5.855638 9.659634 11.467012 3.492360 8.987925 48 H 4.876353 7.613554 9.765990 3.491368 7.318254 11 12 13 14 15 11 C 0.000000 12 C 2.566344 0.000000 13 C 2.539259 2.554640 0.000000 14 C 1.539366 3.936754 3.074309 0.000000 15 C 1.512570 2.947052 3.903159 2.502603 0.000000 16 C 3.126440 3.182682 1.395188 3.732884 4.489030 17 C 3.622794 3.629897 1.399669 3.706961 4.974427 18 C 3.695462 4.520370 5.965370 4.307832 2.231555 19 C 4.415072 4.477257 2.455718 4.754451 5.828166 20 C 4.785530 4.810616 2.446461 4.730750 6.218883 21 C 4.965311 2.546361 3.716088 6.187594 5.489990 22 C 3.931525 4.646948 6.242755 4.776872 2.450827 23 C 5.077424 5.124770 2.799001 5.151771 6.549498 24 C 4.967041 5.652823 7.113957 5.368621 3.598990 25 C 5.697507 3.500919 4.410118 6.649032 6.153832 26 C 6.191776 6.798591 8.409319 6.630992 4.741866 27 C 5.265917 5.906670 7.145554 5.444855 4.149610 28 C 7.390222 7.932889 9.523870 7.716613 5.993699 29 C 6.630933 7.180837 8.424364 6.720257 5.535774 30 C 7.586221 8.106966 9.537700 7.762124 6.333042 31 C 8.962293 9.430630 10.841762 9.071559 7.743711 32 H 1.091348 2.829142 2.647221 2.145886 2.104592 33 H 2.778816 1.090138 3.486127 4.159902 2.572522 34 H 2.815640 1.087202 2.827678 4.282698 3.213756 35 H 2.177399 4.234837 3.549848 1.088934 2.772447 36 H 2.179653 4.266459 2.696437 1.091391 3.455660 37 H 2.166154 4.726233 4.011957 1.091859 2.721449 38 H 3.247000 2.425638 2.773521 3.830502 3.781674 39 H 3.847662 3.834318 2.134397 3.799158 5.031277 40 H 5.104262 5.177931 3.429534 5.490803 6.449713 41 H 5.681334 5.699856 3.429143 5.469169 7.085334 42 H 5.167176 2.887320 3.978988 6.465638 5.707401 43 H 4.962900 5.523047 7.242398 5.812950 3.508511 44 H 6.543004 4.483668 5.228355 7.369674 6.974299 45 H 6.368126 6.971646 8.666618 6.920077 4.865530 46 H 4.629904 5.305305 6.310136 4.711054 3.755034 47 H 8.322236 8.834085 10.502752 8.680339 6.884321 48 H 7.098468 7.607374 8.678362 7.061105 6.167351 16 17 18 19 20 16 C 0.000000 17 C 2.368428 0.000000 18 C 6.674294 6.898027 0.000000 19 C 1.384744 2.784511 8.030588 0.000000 20 C 2.755121 1.392412 8.224384 2.425225 0.000000 21 C 4.020545 4.294458 6.879879 4.797541 5.030278 22 C 6.688906 7.364394 1.372279 8.037930 8.623785 23 C 2.362998 2.384249 8.694169 1.385272 1.384449 24 C 7.961348 7.891074 1.474322 9.309436 9.251257 25 C 5.216074 4.450545 7.219184 5.943165 5.263553 26 C 9.174040 9.249395 2.511979 10.534651 10.605818 27 C 8.179039 7.692107 2.494552 9.480058 9.056280 28 C 10.380119 10.256425 3.784198 11.733953 11.626416 29 C 9.508905 8.871352 3.773600 10.793542 10.226341 30 C 10.537920 10.094162 4.283541 11.859206 11.461429 31 C 11.888478 11.318084 5.711504 13.196208 12.676897 32 H 2.702374 3.907694 4.312633 3.945812 4.868008 33 H 4.186950 4.500427 3.677007 5.519299 5.765949 34 H 2.949821 4.087463 4.903329 4.210296 5.088810 35 H 4.483968 3.913005 4.143872 5.497646 5.029496 36 H 3.239878 3.099728 5.374954 4.023645 3.903119 37 H 4.430289 4.711990 4.305668 5.390504 5.627902 38 H 4.089216 2.912061 4.995979 5.146801 4.245587 39 H 3.349721 1.081266 6.720260 3.865755 2.142418 40 H 2.152707 3.866295 8.663695 1.081846 3.410083 41 H 3.837518 2.164001 9.001053 3.399991 1.082459 42 H 3.910269 4.737966 7.200049 4.602046 5.334632 43 H 7.609201 8.399655 2.216304 8.946724 9.646590 44 H 6.119220 5.042566 7.889843 6.762600 5.778279 45 H 9.287410 9.629086 2.740961 10.648981 10.959226 46 H 7.427446 6.742985 2.689298 8.685293 8.095920 47 H 11.305932 11.281379 4.654943 12.667554 12.649808 48 H 9.853871 8.960544 4.639897 11.086182 10.284335 21 22 23 24 25 21 C 0.000000 22 C 6.946590 0.000000 23 C 5.228298 8.890011 0.000000 24 C 7.866495 2.539381 9.860301 0.000000 25 C 2.105948 7.647703 5.933841 7.891828 0.000000 26 C 8.935086 3.023098 11.160714 1.405296 9.027097 27 C 8.002307 3.783131 9.840511 1.405408 7.671881 28 C 9.966894 4.406549 12.277395 2.429007 9.840480 29 C 9.137403 4.962524 11.085896 2.429796 8.609253 30 C 10.064953 5.220489 12.250756 2.809302 9.656000 31 C 11.286492 6.623831 13.528340 4.237274 10.724776 32 H 5.032559 4.214623 4.853500 5.698617 6.123690 33 H 3.202994 3.852047 6.162674 4.727787 3.865540 34 H 2.659466 4.726464 5.108248 6.171707 4.159314 35 H 6.459479 4.906924 5.697974 4.956567 6.582938 36 H 6.221647 5.796970 4.279620 6.436444 6.700028 37 H 7.068546 4.633810 5.899839 5.372941 7.657316 38 H 3.641782 5.723478 5.172497 5.700234 3.113151 39 H 4.571426 7.372353 3.365861 7.545635 4.245183 40 H 5.378396 8.521816 2.161132 10.006395 6.745492 41 H 5.754612 9.502506 2.144240 9.932400 5.671027 42 H 1.079014 7.067086 5.250883 8.303714 3.162589 43 H 7.684909 1.078321 9.860142 2.944773 8.446002 44 H 3.148968 8.433855 6.580235 8.412961 1.079429 45 H 9.108259 2.723719 11.392440 2.164618 9.427493 46 H 7.380735 4.057216 8.947311 2.149749 6.949198 47 H 10.829718 5.060840 13.261683 3.409278 10.761504 48 H 9.442056 5.903355 11.247841 3.410520 8.688855 26 27 28 29 30 26 C 0.000000 27 C 2.415859 0.000000 28 C 1.385410 2.790537 0.000000 29 C 2.790409 1.386778 2.427908 0.000000 30 C 2.414931 2.414769 1.404682 1.402907 0.000000 31 C 3.720076 3.721018 2.454297 2.454080 1.427973 32 H 6.810293 6.172371 8.084354 7.553214 8.416635 33 H 5.819242 5.043988 6.932375 6.293972 7.143940 34 H 7.211691 6.622519 8.432465 7.933461 8.758927 35 H 6.281747 4.778548 7.233952 5.969044 7.106018 36 H 7.714884 6.441812 8.787368 7.688819 8.782854 37 H 6.511019 5.604258 7.619589 6.857573 7.777535 38 H 7.036286 5.359392 7.901685 6.447028 7.650877 39 H 8.933849 7.168595 9.834149 8.256046 9.538355 40 H 11.171567 10.286214 12.419335 11.626583 12.635210 41 H 11.312642 9.608105 12.261783 10.702169 11.990157 42 H 9.308374 8.595668 10.419673 9.786670 10.644181 43 H 2.911971 4.320811 4.245108 5.317089 5.292493 44 H 9.542960 8.040384 10.239788 8.850349 9.927291 45 H 1.082717 3.404213 2.128102 3.872997 3.388546 46 H 3.394325 1.081254 3.871770 2.142352 3.395794 47 H 2.144621 3.873362 1.082831 3.409428 2.159727 48 H 3.873469 2.146366 3.409620 1.083063 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.818300 0.000000 33 H 8.465391 3.215500 0.000000 34 H 10.119331 2.650483 1.772065 0.000000 35 H 8.351272 3.057751 4.305745 4.806004 0.000000 36 H 10.067824 2.492184 4.726143 4.554195 1.773684 37 H 9.090210 2.462878 4.848789 4.923325 1.771267 38 H 8.822217 4.058018 2.647027 3.469002 3.545217 39 H 10.693563 4.393892 4.525560 4.528295 3.695134 40 H 13.998758 4.446432 6.204870 4.712942 6.334009 41 H 13.144123 5.859422 6.609123 6.071623 5.618991 42 H 11.911404 5.005778 3.596882 2.565184 6.896212 43 H 6.624401 5.144529 4.690845 5.507220 5.960116 44 H 10.895678 7.055779 4.757197 5.210022 7.180630 45 H 4.580426 6.830756 6.004423 7.227624 6.730949 46 H 4.593681 5.625172 4.561728 6.116012 3.944089 47 H 2.677789 8.952682 7.814145 9.268997 8.244410 48 H 2.677452 8.088875 6.787712 8.450973 6.194640 36 37 38 39 40 36 H 0.000000 37 H 1.768156 0.000000 38 H 4.043650 4.860382 0.000000 39 H 3.344809 4.864143 2.382430 0.000000 40 H 4.782717 5.983568 6.133161 4.947526 0.000000 41 H 4.613679 6.372923 4.774783 2.489274 4.297929 42 H 6.469925 7.251738 4.472462 5.212833 4.981287 43 H 6.826739 5.589680 6.717003 8.426954 9.364020 44 H 7.403000 8.406421 3.646913 4.667911 7.601899 45 H 8.005480 6.704386 7.551973 9.424601 11.196608 46 H 5.637778 5.020778 4.451648 6.162613 9.545261 47 H 9.761105 8.520309 8.929421 10.886130 13.314136 48 H 7.950052 7.284069 6.535506 8.239253 11.977790 41 42 43 44 45 41 H 0.000000 42 H 6.150777 0.000000 43 H 10.543596 7.739050 0.000000 44 H 6.005934 4.176537 9.229703 0.000000 45 H 11.737032 9.362772 2.250834 10.027277 0.000000 46 H 8.600191 8.034074 4.800340 7.296028 4.298472 47 H 13.307327 11.237391 4.688800 11.166545 2.448209 48 H 10.657420 10.176820 6.337226 8.810249 4.956036 46 47 48 46 H 0.000000 47 H 4.954597 0.000000 48 H 2.471348 4.304975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651061 0.0620526 0.0586540 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3070.9101492439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.014729 -0.016029 -0.014640 Rot= 0.999999 0.000880 0.000289 -0.001048 Ang= 0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1475 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3187 601. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82462338 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000232486 -0.000025063 -0.000539281 2 9 -0.001087649 0.001686215 0.000114126 3 9 -0.001511268 -0.000326661 -0.000368548 4 8 0.000806048 -0.003019668 -0.000121204 5 7 -0.000948091 0.000792068 0.000454832 6 7 0.000963162 0.000515077 -0.000623106 7 7 -0.000287099 0.000299533 -0.000756430 8 7 -0.001045469 0.002019501 0.000226556 9 7 0.000319779 0.000058040 -0.000088382 10 6 -0.000119306 -0.001548873 -0.000383362 11 6 0.000058370 0.000568805 0.000362946 12 6 0.000878324 -0.000861547 -0.000780266 13 6 -0.000108225 0.000156539 -0.000248804 14 6 0.000161495 0.000462199 0.000139422 15 6 -0.000626606 -0.000074784 0.000606684 16 6 0.000161438 -0.000172760 0.000792304 17 6 0.000311179 0.000734002 0.000988299 18 6 -0.000064121 -0.000261881 -0.000475524 19 6 -0.000623962 0.000020029 -0.000261689 20 6 -0.000897289 -0.000076869 -0.000232998 21 6 0.000902561 -0.000559750 -0.001464500 22 6 -0.000365075 0.000003317 0.000373587 23 6 0.002306962 0.000485769 0.000576650 24 6 -0.000492103 0.000073313 -0.000273361 25 6 -0.000547881 -0.001365678 0.002039746 26 6 0.000035276 -0.000019572 0.000081585 27 6 -0.000150559 -0.000385743 0.000829304 28 6 0.000188506 0.000094053 -0.000183293 29 6 0.000223049 0.000153835 -0.000255385 30 6 0.000143439 -0.000052809 0.000219171 31 6 -0.000371614 -0.000029237 -0.000007288 32 1 0.001267638 0.000212504 -0.000645443 33 1 0.000009531 -0.000063048 0.000409341 34 1 -0.000638750 -0.000250441 0.000402783 35 1 0.000064082 -0.000070781 -0.000400035 36 1 0.000101017 -0.000016474 -0.000069595 37 1 0.000092501 -0.000013114 -0.000044533 38 1 0.001235245 0.001402444 0.000214846 39 1 -0.000415901 -0.000504559 -0.000427952 40 1 0.000084298 -0.000041088 -0.000019975 41 1 0.000159312 0.000018775 0.000040789 42 1 -0.000049132 0.000051320 -0.000159381 43 1 -0.000173871 0.000027354 0.000024659 44 1 -0.000080318 -0.000153449 0.000134011 45 1 0.000055463 0.000053582 -0.000122965 46 1 -0.000065744 0.000063859 -0.000159107 47 1 -0.000063796 -0.000004463 -0.000033315 48 1 -0.000027331 -0.000053824 0.000114081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019668 RMS 0.000651346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564635 RMS 0.000757134 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= 3.45D-04 DEPred=-6.04D-04 R=-5.71D-01 Trust test=-5.71D-01 RLast= 4.01D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00213 0.00230 0.00251 0.00618 0.00671 Eigenvalues --- 0.00931 0.01107 0.01164 0.01339 0.01564 Eigenvalues --- 0.01594 0.01626 0.01695 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02198 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02434 Eigenvalues --- 0.02451 0.02491 0.02534 0.03494 0.04546 Eigenvalues --- 0.04826 0.04930 0.05378 0.05483 0.05623 Eigenvalues --- 0.05775 0.06311 0.06953 0.09355 0.12755 Eigenvalues --- 0.14773 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.17002 Eigenvalues --- 0.17134 0.18320 0.18680 0.21369 0.22026 Eigenvalues --- 0.22324 0.22701 0.23255 0.23607 0.23713 Eigenvalues --- 0.23918 0.23997 0.24486 0.24634 0.24985 Eigenvalues --- 0.24995 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25672 0.26673 0.27323 0.28312 Eigenvalues --- 0.28453 0.28614 0.31206 0.32143 0.34493 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35085 Eigenvalues --- 0.35260 0.35585 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36107 Eigenvalues --- 0.36230 0.37289 0.40722 0.41382 0.42120 Eigenvalues --- 0.42278 0.42738 0.43158 0.44814 0.45110 Eigenvalues --- 0.46387 0.46422 0.46722 0.46951 0.47349 Eigenvalues --- 0.47617 0.47894 0.48199 0.48454 0.50486 Eigenvalues --- 0.51272 0.52582 0.53198 0.54068 0.56799 Eigenvalues --- 0.60558 0.65419 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.46519481D-03. DidBck=T Rises=T En-DIIS coefs: 0.43814 0.56186 Iteration 1 RMS(Cart)= 0.08506280 RMS(Int)= 0.00217212 Iteration 2 RMS(Cart)= 0.00386249 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33467 -0.00052 0.00220 -0.00488 -0.00269 3.33199 R2 3.25509 -0.00043 0.00236 -0.00507 -0.00270 3.25239 R3 2.58104 -0.00063 0.00143 -0.00321 -0.00178 2.57926 R4 2.55935 0.00159 -0.00394 0.00866 0.00472 2.56408 R5 2.67912 0.00031 -0.00377 0.00751 0.00374 2.68286 R6 1.84084 0.00113 0.00000 0.00081 0.00081 1.84165 R7 2.57300 -0.00044 -0.00188 0.00332 0.00144 2.57444 R8 2.75609 0.00174 -0.00103 0.00374 0.00271 2.75880 R9 2.54389 -0.00007 0.00296 -0.00573 -0.00277 2.54112 R10 2.44999 0.00084 -0.00241 0.00512 0.00270 2.45269 R11 2.61453 -0.00028 -0.00206 0.00375 0.00169 2.61623 R12 2.50156 0.00042 0.00117 -0.00197 -0.00081 2.50075 R13 2.50510 0.00002 -0.00383 0.00736 0.00353 2.50863 R14 2.56681 -0.00073 -0.00181 0.00294 0.00113 2.56794 R15 2.18623 0.00033 -0.00091 0.00185 0.00094 2.18717 R16 2.97685 -0.00071 -0.00155 0.00193 0.00038 2.97724 R17 2.93796 0.00016 -0.00103 0.00219 0.00116 2.93912 R18 2.91795 0.00098 -0.00038 0.00204 0.00166 2.91961 R19 2.90898 0.00007 -0.00049 0.00103 0.00054 2.90952 R20 2.85834 -0.00039 -0.00147 0.00234 0.00087 2.85922 R21 2.06235 -0.00127 0.00113 -0.00356 -0.00243 2.05992 R22 2.06006 0.00007 0.00048 -0.00085 -0.00037 2.05970 R23 2.05451 0.00069 0.00092 -0.00101 -0.00010 2.05442 R24 2.63652 0.00086 -0.00052 0.00173 0.00121 2.63774 R25 2.64499 0.00007 -0.00061 0.00125 0.00064 2.64563 R26 2.05779 0.00030 -0.00013 0.00057 0.00044 2.05823 R27 2.06243 -0.00006 0.00020 -0.00046 -0.00026 2.06217 R28 2.06331 0.00003 0.00031 -0.00055 -0.00025 2.06307 R29 2.61679 0.00023 0.00013 -0.00006 0.00007 2.61686 R30 2.63128 0.00029 -0.00007 0.00036 0.00028 2.63156 R31 2.04330 -0.00016 0.00034 -0.00082 -0.00048 2.04281 R32 2.59323 0.00036 0.00037 -0.00045 -0.00008 2.59315 R33 2.78606 -0.00025 -0.00022 0.00016 -0.00006 2.78600 R34 2.61778 -0.00049 0.00030 -0.00098 -0.00069 2.61710 R35 2.04439 -0.00005 -0.00018 0.00030 0.00012 2.04451 R36 2.61623 -0.00054 0.00024 -0.00092 -0.00068 2.61554 R37 2.04555 -0.00009 -0.00019 0.00026 0.00008 2.04563 R38 2.03904 -0.00013 0.00027 -0.00065 -0.00038 2.03866 R39 2.03773 -0.00009 -0.00029 0.00045 0.00017 2.03790 R40 2.65562 0.00021 -0.00135 0.00278 0.00142 2.65705 R41 2.65584 -0.00053 -0.00194 0.00328 0.00134 2.65717 R42 2.03982 -0.00021 -0.00036 0.00047 0.00011 2.03994 R43 2.61805 0.00021 0.00055 -0.00089 -0.00034 2.61771 R44 2.04604 -0.00013 0.00059 -0.00127 -0.00068 2.04536 R45 2.62063 0.00029 0.00069 -0.00110 -0.00041 2.62022 R46 2.04327 0.00014 0.00075 -0.00130 -0.00054 2.04273 R47 2.65446 -0.00018 -0.00137 0.00249 0.00112 2.65558 R48 2.04625 -0.00007 0.00015 -0.00036 -0.00021 2.04604 R49 2.65111 -0.00002 -0.00096 0.00184 0.00087 2.65198 R50 2.04669 -0.00013 0.00003 -0.00020 -0.00017 2.04653 R51 2.69848 -0.00000 0.00191 -0.00368 -0.00176 2.69672 A1 1.55855 0.00006 -0.00188 0.00362 0.00175 1.56030 A2 1.89121 0.00108 0.00125 0.00014 0.00139 1.89260 A3 2.10204 0.00261 0.00035 0.00328 0.00363 2.10567 A4 1.90533 -0.00055 -0.00097 0.00098 0.00002 1.90535 A5 2.27582 -0.00206 0.00061 -0.00426 -0.00365 2.27217 A6 1.96709 -0.00043 0.00108 -0.00260 -0.00153 1.96556 A7 1.80120 -0.00072 -0.00345 0.00548 0.00202 1.80322 A8 1.80414 -0.00183 -0.00445 0.00551 0.00106 1.80520 A9 1.87806 -0.00326 -0.00417 -0.00047 -0.00464 1.87342 A10 1.90081 0.00250 0.00137 0.00271 0.00408 1.90489 A11 1.92126 0.00090 0.00309 -0.00194 0.00116 1.92242 A12 1.92252 0.00020 -0.00010 -0.00071 -0.00080 1.92172 A13 1.90202 0.00323 0.00096 0.00564 0.00660 1.90862 A14 1.93825 -0.00356 -0.00124 -0.00511 -0.00635 1.93190 A15 1.94968 -0.00029 -0.00277 0.00410 0.00135 1.95103 A16 1.98500 -0.00018 -0.00351 0.00511 0.00163 1.98663 A17 1.85074 0.00051 0.00242 -0.00121 0.00121 1.85195 A18 1.92279 0.00008 -0.00197 0.00242 0.00048 1.92327 A19 1.88679 0.00011 0.00504 -0.00809 -0.00305 1.88373 A20 1.86280 -0.00019 0.00165 -0.00370 -0.00207 1.86073 A21 1.96031 0.00227 0.00065 0.00285 0.00348 1.96379 A22 1.88142 0.00037 0.00421 -0.00138 0.00280 1.88422 A23 1.87767 -0.00179 -0.00215 -0.00432 -0.00647 1.87119 A24 1.89383 -0.00022 -0.00207 0.00783 0.00574 1.89958 A25 1.94729 -0.00090 -0.00195 -0.00169 -0.00363 1.94366 A26 1.90155 0.00028 0.00160 -0.00358 -0.00197 1.89958 A27 2.15337 0.00052 0.00064 -0.00039 0.00020 2.15357 A28 2.10744 0.00005 -0.00062 0.00131 0.00064 2.10808 A29 2.02223 -0.00056 0.00001 -0.00068 -0.00069 2.02153 A30 1.93227 0.00035 -0.00416 0.00876 0.00460 1.93687 A31 1.93284 0.00007 0.00043 -0.00066 -0.00024 1.93261 A32 1.91376 -0.00002 0.00149 -0.00288 -0.00139 1.91237 A33 1.90027 -0.00023 0.00072 -0.00197 -0.00124 1.89903 A34 1.89587 -0.00016 0.00058 -0.00146 -0.00089 1.89498 A35 1.88787 -0.00003 0.00105 -0.00204 -0.00100 1.88688 A36 1.97581 0.00020 0.00074 -0.00107 -0.00032 1.97549 A37 2.10216 -0.00037 0.00093 -0.00239 -0.00145 2.10071 A38 2.20447 0.00016 -0.00150 0.00307 0.00158 2.20604 A39 2.08498 0.00058 -0.00034 0.00152 0.00116 2.08614 A40 2.03216 -0.00059 0.00033 -0.00154 -0.00123 2.03094 A41 2.16602 0.00002 0.00002 0.00006 0.00008 2.16610 A42 2.13590 0.00032 -0.00039 0.00129 0.00090 2.13680 A43 2.06190 0.00044 -0.00263 0.00616 0.00352 2.06542 A44 2.08538 -0.00076 0.00301 -0.00746 -0.00446 2.08093 A45 1.99612 0.00011 -0.00037 0.00085 0.00049 1.99661 A46 2.08388 -0.00030 -0.00391 0.00706 0.00315 2.08703 A47 2.20318 0.00019 0.00428 -0.00791 -0.00363 2.19955 A48 2.04366 0.00005 0.00086 -0.00161 -0.00075 2.04291 A49 2.11306 -0.00007 0.00043 -0.00096 -0.00053 2.11253 A50 2.12647 0.00003 -0.00129 0.00257 0.00128 2.12775 A51 2.06511 -0.00008 0.00139 -0.00290 -0.00151 2.06360 A52 2.11953 -0.00010 0.00087 -0.00187 -0.00100 2.11853 A53 2.09854 0.00018 -0.00225 0.00477 0.00252 2.10106 A54 1.92278 0.00148 0.00346 -0.00424 -0.00078 1.92200 A55 2.14777 -0.00067 -0.00068 0.00027 -0.00041 2.14736 A56 2.21262 -0.00081 -0.00278 0.00396 0.00117 2.21379 A57 1.92716 0.00005 0.00043 -0.00082 -0.00039 1.92677 A58 2.10297 -0.00017 0.00037 -0.00104 -0.00067 2.10230 A59 2.25304 0.00011 -0.00079 0.00186 0.00106 2.25410 A60 2.06684 -0.00013 0.00061 -0.00130 -0.00070 2.06615 A61 2.08290 -0.00013 0.00127 -0.00257 -0.00130 2.08160 A62 2.13344 0.00026 -0.00188 0.00388 0.00199 2.13543 A63 2.11958 0.00039 0.00366 -0.00641 -0.00275 2.11682 A64 2.09495 -0.00023 -0.00346 0.00629 0.00284 2.09778 A65 2.06866 -0.00016 -0.00020 0.00012 -0.00008 2.06858 A66 1.99130 0.00162 0.00542 -0.00774 -0.00232 1.98897 A67 2.12927 -0.00077 -0.00220 0.00299 0.00079 2.13007 A68 2.16260 -0.00085 -0.00322 0.00476 0.00154 2.16414 A69 2.11197 0.00008 0.00015 -0.00014 0.00001 2.11197 A70 2.10082 0.00001 -0.00072 0.00144 0.00072 2.10154 A71 2.07038 -0.00010 0.00057 -0.00128 -0.00072 2.06966 A72 2.11124 0.00014 -0.00099 0.00211 0.00112 2.11236 A73 2.07834 0.00004 -0.00278 0.00547 0.00270 2.08103 A74 2.09361 -0.00018 0.00377 -0.00759 -0.00382 2.08979 A75 2.09242 0.00001 0.00139 -0.00263 -0.00124 2.09118 A76 2.09723 -0.00002 0.00158 -0.00307 -0.00149 2.09574 A77 2.09353 0.00001 -0.00297 0.00570 0.00273 2.09627 A78 2.09270 0.00004 0.00251 -0.00475 -0.00225 2.09045 A79 2.09776 -0.00004 0.00031 -0.00066 -0.00036 2.09740 A80 2.09273 0.00000 -0.00281 0.00542 0.00260 2.09533 A81 2.08937 -0.00011 -0.00285 0.00531 0.00245 2.09182 A82 2.09598 0.00014 0.00091 -0.00155 -0.00064 2.09534 A83 2.09784 -0.00002 0.00194 -0.00376 -0.00182 2.09602 A84 3.14263 -0.00013 -0.00134 -0.00027 -0.00161 3.14102 A85 3.14042 0.00004 0.00042 0.00005 0.00047 3.14089 D1 0.00750 0.00007 0.00069 0.00034 0.00103 0.00853 D2 3.11036 0.00004 0.00580 -0.00972 -0.00392 3.10644 D3 -0.00337 -0.00011 -0.00193 0.00127 -0.00067 -0.00404 D4 3.13322 -0.00006 -0.00094 0.00049 -0.00045 3.13277 D5 -2.77238 0.00171 0.01924 -0.01357 0.00567 -2.76671 D6 -0.68863 0.00147 0.01749 -0.01317 0.00432 -0.68431 D7 1.44020 -0.00076 0.01881 -0.01899 -0.00018 1.44002 D8 3.13591 0.00014 -0.00037 0.00244 0.00209 3.13801 D9 -0.00673 0.00022 0.00337 -0.00251 0.00088 -0.00585 D10 -1.02294 -0.00067 0.00031 -0.00567 -0.00536 -1.02830 D11 1.06244 0.00066 0.00090 0.00483 0.00573 1.06817 D12 3.11069 0.00024 0.00384 -0.00236 0.00148 3.11217 D13 2.11995 -0.00078 -0.00434 0.00048 -0.00386 2.11609 D14 -2.07785 0.00055 -0.00375 0.01097 0.00722 -2.07063 D15 -0.02960 0.00013 -0.00081 0.00378 0.00298 -0.02663 D16 0.00337 -0.00028 -0.00361 0.00200 -0.00160 0.00177 D17 -3.13298 -0.00012 -0.00390 0.00520 0.00129 -3.13169 D18 -3.13941 -0.00018 0.00063 -0.00360 -0.00296 3.14082 D19 0.00742 -0.00001 0.00034 -0.00041 -0.00006 0.00736 D20 -0.00945 -0.00001 0.00075 -0.00184 -0.00108 -0.01053 D21 -3.10960 0.00004 -0.00476 0.00908 0.00431 -3.10529 D22 0.00690 -0.00008 -0.00235 0.00292 0.00057 0.00747 D23 -3.13403 0.00000 -0.00014 0.00059 0.00046 -3.13356 D24 0.00807 -0.00008 -0.00212 0.00220 0.00009 0.00816 D25 -3.13830 -0.00003 -0.00211 0.00336 0.00125 -3.13704 D26 0.00147 0.00021 0.00215 -0.00060 0.00155 0.00302 D27 3.13758 0.00004 0.00246 -0.00396 -0.00149 3.13609 D28 -0.00617 -0.00008 0.00005 -0.00105 -0.00101 -0.00719 D29 3.14030 -0.00013 0.00004 -0.00224 -0.00220 3.13810 D30 -0.93966 0.00028 0.03582 -0.05009 -0.01426 -0.95393 D31 1.25034 0.00000 0.02816 -0.03934 -0.01118 1.23916 D32 -2.99126 -0.00001 0.02980 -0.04184 -0.01204 -3.00329 D33 -3.00952 -0.00091 0.03669 -0.05268 -0.01598 -3.02550 D34 -0.81951 -0.00119 0.02903 -0.04192 -0.01290 -0.83241 D35 1.22207 -0.00120 0.03066 -0.04442 -0.01376 1.20832 D36 1.14325 0.00129 0.03767 -0.04954 -0.01187 1.13138 D37 -2.94993 0.00101 0.03001 -0.03878 -0.00878 -2.95871 D38 -0.90834 0.00100 0.03164 -0.04129 -0.00964 -0.91799 D39 1.07864 0.00268 0.04361 0.01712 0.06074 1.13938 D40 -0.99948 0.00098 0.03934 0.01196 0.05129 -0.94819 D41 -3.09458 0.00133 0.03990 0.01234 0.05224 -3.04234 D42 3.13450 0.00033 0.03931 0.01776 0.05707 -3.09162 D43 1.05638 -0.00137 0.03504 0.01259 0.04762 1.10400 D44 -1.03873 -0.00102 0.03560 0.01297 0.04857 -0.99015 D45 -1.03986 0.00218 0.03964 0.02101 0.06066 -0.97920 D46 -3.11798 0.00048 0.03537 0.01585 0.05121 -3.06677 D47 1.07010 0.00083 0.03593 0.01623 0.05216 1.12227 D48 3.08927 0.00075 0.06460 0.04917 0.11377 -3.08015 D49 -0.03301 0.00004 0.06274 0.03411 0.09685 0.06385 D50 1.03343 0.00227 0.06728 0.04751 0.11479 1.14822 D51 -2.08884 0.00155 0.06542 0.03246 0.09787 -1.99097 D52 -1.08744 0.00216 0.06756 0.04793 0.11550 -0.97194 D53 2.07347 0.00144 0.06571 0.03288 0.09859 2.17205 D54 1.13862 -0.00034 -0.00765 0.00781 0.00016 1.13878 D55 -0.97094 -0.00034 -0.00608 0.00489 -0.00119 -0.97214 D56 -3.05298 -0.00033 -0.00860 0.00966 0.00106 -3.05192 D57 -1.08533 0.00006 0.00056 -0.00398 -0.00341 -1.08875 D58 3.08829 0.00007 0.00213 -0.00690 -0.00477 3.08352 D59 1.00625 0.00007 -0.00038 -0.00213 -0.00251 1.00374 D60 -3.11477 0.00018 -0.00322 0.00375 0.00053 -3.11424 D61 1.05885 0.00019 -0.00165 0.00083 -0.00082 1.05803 D62 -1.02319 0.00019 -0.00416 0.00560 0.00143 -1.02175 D63 1.92548 0.00032 0.00011 0.00291 0.00302 1.92850 D64 -1.26029 0.00029 0.00599 -0.00869 -0.00270 -1.26299 D65 -2.15348 -0.00015 -0.00785 0.01435 0.00650 -2.14698 D66 0.94394 -0.00018 -0.00197 0.00276 0.00079 0.94472 D67 -0.10908 -0.00008 -0.00196 0.00392 0.00196 -0.10712 D68 2.98834 -0.00011 0.00392 -0.00768 -0.00375 2.98458 D69 0.00367 0.00077 0.00549 -0.00178 0.00373 0.00740 D70 -3.13020 -0.00029 -0.00005 -0.00822 -0.00826 -3.13846 D71 3.12682 0.00146 0.00726 0.01262 0.01989 -3.13648 D72 -0.00705 0.00039 0.00172 0.00618 0.00789 0.00084 D73 3.13105 0.00019 -0.00052 0.00730 0.00678 3.13783 D74 -0.00629 0.00060 0.00251 0.00893 0.01146 0.00516 D75 0.00739 -0.00048 -0.00225 -0.00667 -0.00892 -0.00153 D76 -3.12996 -0.00007 0.00078 -0.00504 -0.00424 -3.13420 D77 -3.13164 -0.00110 -0.00555 -0.00812 -0.01367 3.13788 D78 0.00906 -0.00090 -0.00452 -0.00641 -0.01093 -0.00187 D79 0.00245 -0.00005 -0.00016 -0.00184 -0.00201 0.00043 D80 -3.14004 0.00014 0.00087 -0.00013 0.00073 -3.13931 D81 -0.00326 0.00023 0.00124 0.00294 0.00418 0.00092 D82 3.14030 0.00024 0.00086 0.00326 0.00412 -3.13876 D83 3.13403 -0.00018 -0.00187 0.00133 -0.00052 3.13352 D84 -0.00559 -0.00017 -0.00224 0.00164 -0.00058 -0.00617 D85 -0.00105 0.00013 0.00282 -0.00260 0.00022 -0.00083 D86 -3.13709 0.00007 0.00172 -0.00173 -0.00002 -3.13711 D87 3.13983 0.00004 0.00041 -0.00008 0.00034 3.14017 D88 0.00379 -0.00002 -0.00069 0.00079 0.00010 0.00389 D89 -3.02168 -0.00006 0.00055 -0.00255 -0.00200 -3.02368 D90 0.12179 -0.00008 0.00018 -0.00212 -0.00193 0.11985 D91 0.12067 0.00003 0.00306 -0.00518 -0.00212 0.11854 D92 -3.01906 0.00001 0.00269 -0.00475 -0.00206 -3.02111 D93 -3.14107 -0.00001 -0.00041 0.00077 0.00036 -3.14071 D94 0.00224 -0.00022 -0.00099 -0.00236 -0.00336 -0.00112 D95 0.00142 -0.00021 -0.00145 -0.00096 -0.00240 -0.00098 D96 -3.13846 -0.00042 -0.00203 -0.00409 -0.00612 3.13861 D97 3.14150 -0.00008 -0.00012 -0.00134 -0.00145 3.14005 D98 -0.00182 0.00013 0.00047 0.00182 0.00230 0.00047 D99 -0.00204 -0.00008 0.00026 -0.00166 -0.00139 -0.00343 D100 3.13782 0.00013 0.00085 0.00150 0.00236 3.14018 D101 -3.13510 -0.00001 0.00011 -0.00038 -0.00027 -3.13537 D102 0.01384 -0.00001 0.00125 -0.00247 -0.00122 0.01262 D103 0.00465 0.00000 0.00047 -0.00080 -0.00034 0.00432 D104 -3.12959 0.00000 0.00161 -0.00289 -0.00129 -3.13088 D105 3.13625 0.00001 -0.00037 0.00080 0.00043 3.13669 D106 -0.00420 0.00002 -0.00073 0.00163 0.00090 -0.00330 D107 -0.00352 -0.00001 -0.00073 0.00123 0.00050 -0.00302 D108 3.13921 0.00000 -0.00110 0.00206 0.00096 3.14017 D109 -0.00260 0.00000 0.00001 -0.00002 -0.00001 -0.00261 D110 -3.14041 0.00000 0.00051 -0.00086 -0.00035 -3.14076 D111 3.13177 -0.00000 -0.00112 0.00204 0.00093 3.13270 D112 -0.00604 0.00000 -0.00062 0.00120 0.00058 -0.00545 D113 0.00036 0.00001 0.00051 -0.00083 -0.00031 0.00005 D114 -3.13960 -0.00000 -0.00011 0.00014 0.00004 -3.13956 D115 3.14080 -0.00000 0.00088 -0.00165 -0.00077 3.14003 D116 0.00084 -0.00001 0.00026 -0.00068 -0.00043 0.00042 D117 -0.00065 0.00000 -0.00024 0.00044 0.00020 -0.00045 D118 3.14121 0.00001 0.00043 -0.00061 -0.00018 3.14103 D119 3.13716 -0.00000 -0.00072 0.00126 0.00054 3.13770 D120 -0.00417 0.00001 -0.00006 0.00021 0.00015 -0.00401 D121 0.00176 -0.00000 -0.00002 -0.00002 -0.00004 0.00172 D122 -3.14010 -0.00001 -0.00069 0.00103 0.00034 -3.13976 D123 -3.14146 0.00001 0.00060 -0.00099 -0.00039 3.14134 D124 -0.00013 -0.00000 -0.00007 0.00006 -0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.003565 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.510703 0.001800 NO RMS Displacement 0.086013 0.001200 NO Predicted change in Energy=-7.978278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780762 -1.676028 2.571080 2 9 0 -3.621885 -1.100496 1.752889 3 9 0 -7.038091 -1.223763 -1.459869 4 8 0 -0.913101 0.319486 -1.276742 5 7 0 -2.180238 2.089452 0.728868 6 7 0 1.569863 -1.001830 0.221957 7 7 0 -1.840178 2.835954 -0.358815 8 7 0 -3.517422 3.824159 0.767539 9 7 0 8.733137 0.882120 -1.644204 10 6 0 -1.590875 -0.188980 -0.137595 11 6 0 -0.882878 -1.536969 0.267155 12 6 0 -1.482287 0.841278 1.022487 13 6 0 -3.070707 -0.470755 -0.480661 14 6 0 -0.822728 -2.526864 -0.910565 15 6 0 0.495449 -1.348715 0.862169 16 6 0 -4.006484 -0.910118 0.457222 17 6 0 -3.549962 -0.295334 -1.784335 18 6 0 2.686239 -0.958389 1.039582 19 6 0 -5.334904 -1.170519 0.165486 20 6 0 -4.875336 -0.543221 -2.132423 21 6 0 -3.182197 2.698837 1.386858 22 6 0 2.444224 -1.295057 2.347678 23 6 0 -5.741619 -0.977642 -1.144229 24 6 0 3.990153 -0.571211 0.470878 25 6 0 -2.673208 3.862317 -0.296625 26 6 0 5.170500 -0.649728 1.230871 27 6 0 4.074591 -0.109923 -0.854733 28 6 0 6.391592 -0.277506 0.693049 29 6 0 5.290952 0.264228 -1.405205 30 6 0 6.459766 0.183608 -0.632667 31 6 0 7.714930 0.569047 -1.191635 32 1 0 -1.501182 -1.980922 1.047438 33 1 0 -0.430710 1.075212 1.188131 34 1 0 -1.903359 0.446266 1.943660 35 1 0 -0.191705 -2.142726 -1.710900 36 1 0 -1.821203 -2.714276 -1.309012 37 1 0 -0.409938 -3.477818 -0.568275 38 1 0 -1.088366 1.276187 -1.338142 39 1 0 -2.857759 0.037300 -2.545120 40 1 0 -6.018858 -1.507767 0.932944 41 1 0 -5.227229 -0.404343 -3.146667 42 1 0 -3.619185 2.302730 2.290171 43 1 0 3.130801 -1.336632 3.178250 44 1 0 -2.665452 4.651689 -1.032917 45 1 0 5.142226 -1.009879 2.251158 46 1 0 3.174464 -0.046202 -1.449881 47 1 0 7.291297 -0.344787 1.291619 48 1 0 5.339700 0.619344 -2.427141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.514862 0.000000 3 F 8.808380 4.691212 0.000000 4 O 4.653707 4.304943 6.319071 0.000000 5 N 5.132262 3.647292 6.274289 2.959880 0.000000 6 N 2.568191 5.413663 8.773521 3.187018 4.886332 7 N 5.984279 4.809305 6.686697 2.834550 1.362336 8 N 7.209661 5.023351 6.545072 4.821235 2.190608 9 N 9.356977 12.966017 15.912271 9.669617 11.233471 10 C 3.895240 2.920581 5.700118 1.419709 2.507860 11 C 2.845191 3.146439 6.400574 2.414737 3.879079 12 C 3.722414 2.980244 6.425997 2.425427 1.459893 13 C 5.059607 2.385187 4.155238 2.431767 2.968258 14 C 3.926443 4.118713 6.374209 2.871230 5.083400 15 C 1.763212 4.219886 7.884269 3.056444 4.358677 16 C 5.288927 1.364886 3.600590 3.753343 3.522271 17 C 6.295326 3.628418 3.624128 2.754758 3.725526 18 C 2.547809 6.349916 10.043917 4.466942 5.750520 19 C 6.591191 2.336491 2.354879 4.883900 4.571295 20 C 7.442959 4.120357 2.364948 4.144365 4.730910 21 C 6.020538 3.842166 6.193429 4.231415 1.344702 22 C 1.721091 6.098304 10.218453 5.197576 5.954922 23 C 7.538748 3.591888 1.356851 5.001469 5.059545 24 C 3.991448 7.737365 11.214980 5.281043 6.724538 25 C 7.129299 5.452524 6.802467 4.075569 2.106586 26 C 4.703111 8.819396 12.514763 6.651143 7.860564 27 C 5.003817 8.186371 11.184745 5.023898 6.816738 28 C 6.079826 10.102985 13.634033 7.589138 8.892696 29 C 6.318011 9.553780 12.418632 6.205629 7.981503 30 C 6.780364 10.439325 13.596217 7.402193 8.951854 31 C 8.202504 11.831356 14.863975 8.632059 10.193837 32 H 2.760746 2.402123 6.125131 3.322579 4.138907 33 H 3.309009 3.903365 7.480286 2.622866 2.073753 34 H 3.478835 2.319957 6.382670 3.371598 2.062145 35 H 4.415751 4.984999 6.912344 2.602190 5.274283 36 H 4.785739 3.901536 5.427735 3.166923 5.230456 37 H 3.810481 4.621262 7.057487 3.895461 5.984233 38 H 5.243209 4.649927 6.454750 0.974559 2.475099 39 H 6.507675 4.511247 4.499247 2.338826 3.922928 40 H 6.996187 2.565864 2.616304 5.855794 5.264659 41 H 8.390814 5.202635 2.606906 4.757336 5.524757 42 H 5.938768 3.445378 6.179634 4.896838 2.133945 43 H 2.450822 6.905518 11.177265 6.240419 6.778249 44 H 8.056377 6.462439 7.336430 4.679549 3.147122 45 H 4.423626 8.778731 12.734896 7.133041 8.095782 46 H 4.955227 7.586807 10.280225 4.107540 6.162856 47 H 6.767295 10.949037 14.617614 8.622637 9.795518 48 H 7.143869 10.036958 12.551589 6.364814 8.286802 6 7 8 9 10 6 N 0.000000 7 N 5.166649 0.000000 8 N 7.033371 2.249083 0.000000 9 N 7.638345 10.828882 12.827638 0.000000 10 C 3.283332 3.043241 4.542702 10.488201 0.000000 11 C 2.510848 4.520035 5.994406 10.098170 1.575485 12 C 3.654246 2.452511 3.619994 10.557831 1.555317 13 C 4.723411 3.530350 4.494868 11.937958 1.544990 14 C 3.054968 5.486296 7.100204 10.172215 2.579386 15 C 1.297909 4.945443 6.547574 8.894832 2.587907 16 C 5.582062 4.403619 4.769576 13.035569 2.590176 17 C 5.544092 3.841931 4.845961 12.340201 2.561462 18 C 1.384447 6.069679 7.837869 6.866962 4.502381 19 C 6.907059 5.342268 5.349067 14.331716 3.882400 20 C 6.877065 4.876134 5.415506 13.691621 3.859081 21 C 6.134657 2.206171 1.327509 12.428314 3.632596 22 C 2.317149 6.538077 8.015263 7.760519 4.866416 23 C 7.438066 5.511953 5.626650 14.602303 4.343268 24 C 2.470869 6.803670 8.704653 5.392740 5.627096 25 C 6.475531 1.323340 1.358896 11.866012 4.196397 26 C 3.755858 7.989160 9.783166 4.827525 6.913840 27 C 2.868522 6.626357 8.703300 4.827988 5.711220 28 C 4.898535 8.863526 10.724634 3.505754 8.026057 29 C 4.254064 7.652563 9.745840 3.505360 7.012260 30 C 5.103606 8.717741 10.712539 2.584442 8.074450 31 C 6.498288 9.855584 11.857481 1.157402 9.395936 32 H 3.327366 5.029390 6.151629 10.962812 2.150210 33 H 3.041364 2.734932 4.154684 9.593513 2.168344 34 H 4.138178 3.319035 3.924108 11.233778 2.198364 35 H 2.853192 5.415981 7.266827 9.423744 2.872297 36 H 4.095811 5.631011 7.066849 11.155291 2.793275 37 H 3.267200 6.477127 8.047343 10.186388 3.520874 38 H 3.832682 1.989265 4.101996 9.834169 1.959731 39 H 5.323565 3.694301 5.074363 11.656511 2.729904 40 H 7.638728 6.164245 5.891856 15.164914 4.742603 41 H 7.609538 5.453783 6.010380 14.099794 4.724824 42 H 6.490289 3.235169 2.154881 13.041369 4.026997 43 H 3.359805 7.391342 8.754666 7.717843 5.882700 44 H 7.174600 2.105324 2.156919 12.021280 5.038691 45 H 4.108466 8.387869 10.027889 5.625669 7.191291 46 H 2.506593 5.885905 8.042262 5.639006 4.944789 47 H 5.857532 9.809428 11.596688 3.493317 8.997772 48 H 4.884424 7.793714 9.946127 3.492485 7.343588 11 12 13 14 15 11 C 0.000000 12 C 2.566296 0.000000 13 C 2.546102 2.550286 0.000000 14 C 1.539654 3.939046 3.076656 0.000000 15 C 1.513033 2.955201 3.910432 2.503640 0.000000 16 C 3.191549 3.123857 1.395830 3.823743 4.541338 17 C 3.586587 3.666799 1.400009 3.630565 4.947620 18 C 3.697296 4.540452 5.974224 4.309992 2.232351 19 C 4.468239 4.429948 2.456372 4.832939 5.874534 20 C 4.762901 4.835604 2.447499 4.674549 6.201752 21 C 4.947995 2.544207 3.680539 6.176828 5.493911 22 C 3.931502 4.662354 6.252475 4.775612 2.450987 23 C 5.090404 5.113222 2.798397 5.162381 6.562343 24 C 4.971984 5.678644 7.125396 5.375573 3.601469 25 C 5.716241 3.505000 4.355156 6.680032 6.207902 26 C 6.193492 6.821004 8.418959 6.635373 4.741374 27 C 5.279355 5.942022 7.164175 5.461543 4.158439 28 C 7.394968 7.959785 9.536774 7.725128 5.995048 29 C 6.645095 7.218272 8.444663 6.738839 5.544315 30 C 7.595031 8.139304 9.554121 7.775513 6.336847 31 C 8.971381 9.463892 10.858943 9.085993 7.747053 32 H 1.090063 2.822374 2.660658 2.142925 2.102510 33 H 2.806447 1.089944 3.484891 4.187261 2.615234 34 H 2.790210 1.087150 2.842703 4.260735 3.185256 35 H 2.181138 4.247503 3.549314 1.089168 2.779086 36 H 2.179634 4.265292 2.698298 1.091254 3.456250 37 H 2.165297 4.725997 4.016192 1.091729 2.720105 38 H 3.245466 2.432466 2.777905 3.836220 3.773586 39 H 3.779863 3.907188 2.136693 3.658970 4.977415 40 H 5.179037 5.109453 3.430053 5.606858 6.516633 41 H 5.640071 5.740906 3.429662 5.376325 7.050648 42 H 5.130620 2.882568 3.958605 6.433495 5.683525 43 H 4.962281 5.538158 7.252315 5.810805 3.508484 44 H 6.570179 4.488185 5.168042 7.412303 7.041840 45 H 6.365216 6.987173 8.672125 6.919423 4.861752 46 H 4.651088 5.346546 6.334177 4.735197 3.770841 47 H 8.323939 8.857480 10.513228 8.686108 6.883011 48 H 7.115434 7.647790 8.701268 7.083371 6.177345 16 17 18 19 20 16 C 0.000000 17 C 2.368745 0.000000 18 C 6.718186 6.877816 0.000000 19 C 1.384781 2.784559 8.071418 0.000000 20 C 2.756043 1.392562 8.210444 2.425920 0.000000 21 C 3.816835 4.376846 6.923471 4.593236 5.075726 22 C 6.733026 7.348690 1.372235 8.080366 8.614669 23 C 2.362180 2.382990 8.706216 1.384908 1.384086 24 C 8.003827 7.874987 1.474288 9.349285 9.239851 25 C 5.012190 4.502004 7.331325 5.712058 5.256261 26 C 9.213218 9.233825 2.510661 10.572124 10.594428 27 C 8.225893 7.683250 2.497168 9.523881 9.051045 28 C 10.419972 10.245597 3.783297 11.772278 11.618845 29 C 9.554583 8.866714 3.775754 10.836716 10.224198 30 C 10.579532 10.087139 4.282533 11.898948 11.456967 31 C 11.928882 11.313542 5.709565 13.235031 12.674266 32 H 2.787744 3.880418 4.310467 4.016469 4.854216 33 H 4.154748 4.521470 3.724644 5.490012 5.779282 34 H 2.910741 4.142369 4.884139 4.189440 5.140640 35 H 4.557698 3.833554 4.153357 5.560441 4.967141 36 H 3.339165 3.010950 5.377366 4.111378 3.836563 37 H 4.536504 4.633223 4.303375 5.487926 5.567603 38 H 4.064318 2.954356 4.989444 5.126437 4.275777 39 H 3.351302 1.081010 6.676631 3.865547 2.139611 40 H 2.152474 3.866400 8.723067 1.081907 3.410934 41 H 3.838494 2.163574 8.969650 3.401319 1.082500 42 H 3.719153 4.832839 7.208137 4.418307 5.407096 43 H 7.650278 8.387142 2.216891 8.987353 9.640071 44 H 5.912071 5.081341 8.025512 6.516153 5.751485 45 H 9.323468 9.609886 2.739058 10.683917 10.944637 46 H 7.479934 6.737346 2.695901 8.734005 8.093958 47 H 11.342649 11.269287 4.652589 12.703187 12.640822 48 H 9.899999 8.959683 4.642012 11.129803 10.285202 21 22 23 24 25 21 C 0.000000 22 C 6.966418 0.000000 23 C 5.145244 8.905178 0.000000 24 C 7.935669 2.536972 9.873254 0.000000 25 C 2.108760 7.731685 5.792994 8.040249 0.000000 26 C 9.000265 3.016006 11.172420 1.406049 9.176903 27 C 8.097829 3.783923 9.858738 1.406115 7.850029 28 C 10.049748 4.399423 12.291485 2.429513 10.014399 29 C 9.247551 4.961791 11.105313 2.430993 8.809259 30 C 10.167218 5.214737 12.267192 2.808301 9.851753 31 C 11.398772 6.616794 13.545228 4.235340 10.934353 32 H 4.984091 4.210376 4.877631 5.698637 6.109304 33 H 3.200989 3.902303 6.153037 4.771707 3.873145 34 H 2.649440 4.700735 5.127847 6.159369 4.157036 35 H 6.479188 4.913118 5.699130 4.971695 6.649705 36 H 6.198533 5.794776 4.291004 6.444579 6.708384 37 H 7.046917 4.627469 5.916877 5.374849 7.685946 38 H 3.719367 5.716271 5.173984 5.698841 3.206954 39 H 4.759148 7.336598 3.362922 7.507359 4.440782 40 H 5.093937 8.583151 2.161607 10.063347 6.445387 41 H 5.862143 9.477995 2.145466 9.903262 5.731505 42 H 1.078811 7.050695 5.201987 8.334950 3.165232 43 H 7.703768 1.078409 9.875856 2.941806 8.531726 44 H 3.152137 8.538209 6.415961 8.592856 1.079488 45 H 9.154103 2.714748 11.401218 2.165433 9.555652 46 H 7.482611 4.063785 8.969812 2.151813 7.127537 47 H 10.907190 5.050979 13.273686 3.409169 10.932227 48 H 9.565230 5.903186 11.269067 3.411336 8.902959 26 27 28 29 30 26 C 0.000000 27 C 2.417054 0.000000 28 C 1.385232 2.791453 0.000000 29 C 2.792619 1.386559 2.430546 0.000000 30 C 2.414421 2.413408 1.405274 1.403368 0.000000 31 C 3.718611 3.718410 2.453550 2.452386 1.427041 32 H 6.805665 6.181273 8.082272 7.562358 8.419302 33 H 5.860956 5.086804 6.972716 6.334075 7.182543 34 H 7.193660 6.623913 8.419863 7.937641 8.754902 35 H 6.295738 4.802769 7.252436 5.995533 7.128569 36 H 7.719927 6.461378 8.797506 7.711258 8.799411 37 H 6.509709 5.615672 7.621926 6.870481 7.784794 38 H 7.034372 5.367598 7.905029 6.459432 7.659355 39 H 8.898487 7.136985 9.804864 8.231185 9.512895 40 H 11.226163 10.345408 12.473587 11.684123 12.689679 41 H 11.284317 9.584544 12.237504 10.682313 11.968781 42 H 9.332614 8.654796 10.460596 9.859099 10.706023 43 H 2.902499 4.319781 4.234470 5.313857 5.283582 44 H 9.727894 8.254264 10.454950 9.093558 10.168263 45 H 1.082356 3.405337 2.127203 3.874850 3.387739 46 H 3.396298 1.080967 3.872411 2.139600 3.393208 47 H 2.143468 3.874169 1.082719 3.412498 2.161833 48 H 3.875593 2.145880 3.412682 1.082975 2.159757 31 32 33 34 35 31 C 0.000000 32 H 9.821024 0.000000 33 H 8.501232 3.241244 0.000000 34 H 10.117145 2.618435 1.770619 0.000000 35 H 8.374857 3.057669 4.337815 4.794627 0.000000 36 H 10.086220 2.488589 4.746516 4.536039 1.772977 37 H 9.098306 2.458056 4.880111 4.892704 1.770788 38 H 8.832867 4.058346 2.618198 3.481840 3.554141 39 H 10.672228 4.338202 4.572198 4.607307 3.543484 40 H 14.051475 4.543829 6.161518 4.666597 6.430303 41 H 13.125133 5.827481 6.632205 6.138654 5.517236 42 H 11.982937 4.937610 3.589939 2.551585 6.893349 43 H 6.613755 5.139138 4.739402 5.481396 5.965956 44 H 11.155514 7.048045 4.766374 5.208300 7.262449 45 H 4.578716 6.821051 6.044439 7.201053 6.740332 46 H 4.589233 5.642820 4.605861 6.127228 3.974247 47 H 2.679759 8.946745 7.852165 9.251627 8.260934 48 H 2.677820 8.101343 6.824635 8.461428 6.224024 36 37 38 39 40 36 H 0.000000 37 H 1.767302 0.000000 38 H 4.057301 4.863489 0.000000 39 H 3.189606 4.717606 2.474346 0.000000 40 H 4.909414 6.131456 6.100655 4.947394 0.000000 41 H 4.507081 6.269023 4.819245 2.484208 4.299703 42 H 6.430957 7.203104 4.541310 5.393698 4.703231 43 H 6.823179 5.581931 6.710142 8.396875 9.422683 44 H 7.419328 8.449386 3.738232 4.859663 7.283463 45 H 8.004319 6.698242 7.545161 9.386194 11.249683 46 H 5.665258 5.039956 4.464629 6.131414 9.608912 47 H 9.768081 8.519630 8.930955 10.856790 13.365680 48 H 7.977579 7.300716 6.552663 8.218944 12.034601 41 42 43 44 45 41 H 0.000000 42 H 6.282774 0.000000 43 H 10.522851 7.719841 0.000000 44 H 6.049306 4.179728 9.337585 0.000000 45 H 11.705929 9.366814 2.238772 10.188147 0.000000 46 H 8.578798 8.103032 4.804864 7.506575 4.300983 47 H 13.282146 11.271427 4.674704 11.380031 2.445724 48 H 10.640754 10.263939 6.334469 9.071171 4.957807 46 47 48 46 H 0.000000 47 H 4.955128 0.000000 48 H 2.467030 4.308997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694482 0.0612243 0.0584412 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3069.4795035584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.005438 0.017407 0.002882 Rot= 0.999999 -0.000869 -0.000088 0.000854 Ang= -0.14 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 365 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 3385 1645. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82514846 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000459684 -0.000134000 0.000019914 2 9 0.000387786 -0.000502485 -0.000154667 3 9 -0.000090182 -0.000089749 0.000052103 4 8 0.000263821 -0.000168333 0.000467724 5 7 0.000694780 0.000866093 -0.001339246 6 7 0.000584136 0.000316944 0.000244496 7 7 0.001570067 -0.001934239 -0.001439756 8 7 -0.001583433 0.001030522 0.001067095 9 7 -0.000644975 -0.000195612 0.000263273 10 6 -0.000171166 0.000007813 0.000191600 11 6 -0.000286596 0.001091296 -0.000876251 12 6 0.000565926 -0.000158627 -0.000411981 13 6 -0.000183046 0.000615704 -0.000110514 14 6 0.000107491 0.000223635 0.000113857 15 6 0.000513975 0.000360038 0.000037822 16 6 0.000398760 0.000052954 0.000115609 17 6 0.000419423 -0.000239204 0.000382594 18 6 -0.000412026 -0.000145717 -0.000943905 19 6 -0.000494380 -0.000069493 -0.000455855 20 6 -0.000430497 -0.000151535 0.000153904 21 6 0.000281373 0.002034939 -0.002126853 22 6 -0.000334317 0.000009820 0.000381587 23 6 0.000227939 0.000125971 0.000038880 24 6 -0.000119716 0.000178406 -0.000549467 25 6 -0.000536247 -0.002726528 0.003354238 26 6 -0.000320253 0.000164154 -0.000544285 27 6 -0.000490695 -0.000557084 0.001178976 28 6 -0.000375416 0.000198799 -0.000715064 29 6 0.000465069 -0.000155598 0.000836258 30 6 0.000082613 -0.000022671 0.000144275 31 6 0.001317017 0.000360941 -0.000501856 32 1 -0.000886663 -0.000152119 0.000671014 33 1 0.000331634 -0.000183882 -0.000150074 34 1 -0.000077986 -0.000042108 0.000094015 35 1 0.000110156 0.000208321 -0.000039789 36 1 0.000039937 0.000005851 0.000030389 37 1 0.000193817 -0.000086806 -0.000050758 38 1 -0.000200065 -0.000296290 0.000387789 39 1 0.000235790 0.000022698 0.000037037 40 1 0.000058908 0.000042022 -0.000106779 41 1 0.000028688 0.000000423 0.000181452 42 1 -0.000295980 0.000257874 -0.000056063 43 1 -0.000214283 0.000049807 -0.000093154 44 1 -0.000061265 -0.000117450 0.000287316 45 1 -0.000015298 -0.000062021 0.000033474 46 1 -0.000512105 -0.000098048 0.000022362 47 1 0.000139748 0.000098062 -0.000259099 48 1 0.000177417 -0.000033487 0.000136364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354238 RMS 0.000651295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993827 RMS 0.000541607 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-04 DEPred=-7.98D-04 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.5227D-01 9.3790D-01 Trust test= 6.58D-01 RLast= 3.13D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00284 0.00618 0.00745 Eigenvalues --- 0.00926 0.01106 0.01172 0.01397 0.01571 Eigenvalues --- 0.01595 0.01624 0.01695 0.01697 0.01753 Eigenvalues --- 0.01924 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02160 Eigenvalues --- 0.02186 0.02195 0.02206 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02335 0.02439 Eigenvalues --- 0.02490 0.02520 0.02564 0.03544 0.04626 Eigenvalues --- 0.04823 0.04950 0.05389 0.05457 0.05629 Eigenvalues --- 0.05857 0.06364 0.06893 0.09394 0.12829 Eigenvalues --- 0.14363 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16090 0.16971 Eigenvalues --- 0.17193 0.18438 0.19186 0.21760 0.22116 Eigenvalues --- 0.22538 0.22792 0.23264 0.23646 0.23866 Eigenvalues --- 0.23946 0.24328 0.24619 0.24818 0.24984 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25362 0.26379 0.27214 0.28186 0.28274 Eigenvalues --- 0.28599 0.30251 0.31563 0.31936 0.34567 Eigenvalues --- 0.34620 0.34738 0.34854 0.34985 0.35086 Eigenvalues --- 0.35297 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35787 0.35799 0.35841 0.36072 0.36136 Eigenvalues --- 0.36254 0.37240 0.40777 0.41390 0.41872 Eigenvalues --- 0.42209 0.42719 0.43158 0.44974 0.45282 Eigenvalues --- 0.46341 0.46443 0.46647 0.47055 0.47398 Eigenvalues --- 0.47646 0.48021 0.48206 0.48898 0.50626 Eigenvalues --- 0.50910 0.52452 0.52706 0.54136 0.58301 Eigenvalues --- 0.60785 0.65189 1.30023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.95034544D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42785 0.22069 0.35145 Iteration 1 RMS(Cart)= 0.03609178 RMS(Int)= 0.00023540 Iteration 2 RMS(Cart)= 0.00043809 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33199 -0.00024 0.00291 -0.00327 -0.00036 3.33162 R2 3.25239 0.00007 0.00302 -0.00272 0.00030 3.25269 R3 2.57926 0.00003 0.00192 -0.00184 0.00007 2.57934 R4 2.56408 0.00009 -0.00516 0.00509 -0.00007 2.56401 R5 2.68286 -0.00082 -0.00450 0.00327 -0.00122 2.68164 R6 1.84165 -0.00028 -0.00046 0.00035 -0.00011 1.84154 R7 2.57444 -0.00199 -0.00200 -0.00001 -0.00202 2.57243 R8 2.75880 -0.00047 -0.00220 0.00180 -0.00039 2.75840 R9 2.54112 0.00110 0.00344 -0.00217 0.00126 2.54238 R10 2.45269 -0.00051 -0.00306 0.00252 -0.00054 2.45216 R11 2.61623 -0.00126 -0.00226 0.00072 -0.00153 2.61469 R12 2.50075 0.00063 0.00119 -0.00052 0.00068 2.50143 R13 2.50863 -0.00204 -0.00442 0.00239 -0.00202 2.50660 R14 2.56794 -0.00057 -0.00178 0.00094 -0.00084 2.56710 R15 2.18717 -0.00072 -0.00111 0.00077 -0.00034 2.18683 R16 2.97724 -0.00210 -0.00119 -0.00317 -0.00436 2.97288 R17 2.93912 -0.00114 -0.00131 -0.00080 -0.00211 2.93701 R18 2.91961 -0.00053 -0.00119 0.00047 -0.00072 2.91889 R19 2.90952 -0.00025 -0.00062 0.00015 -0.00047 2.90906 R20 2.85922 -0.00063 -0.00142 0.00020 -0.00122 2.85800 R21 2.05992 0.00105 0.00210 -0.00076 0.00134 2.06126 R22 2.05970 0.00026 0.00051 -0.00009 0.00042 2.06012 R23 2.05442 0.00012 0.00063 -0.00024 0.00039 2.05481 R24 2.63774 -0.00033 -0.00102 0.00076 -0.00027 2.63747 R25 2.64563 -0.00062 -0.00075 0.00004 -0.00071 2.64492 R26 2.05823 0.00016 -0.00033 0.00061 0.00028 2.05851 R27 2.06217 -0.00005 0.00028 -0.00034 -0.00007 2.06211 R28 2.06307 0.00013 0.00033 -0.00011 0.00023 2.06330 R29 2.61686 0.00038 0.00004 0.00039 0.00044 2.61729 R30 2.63156 0.00034 -0.00021 0.00060 0.00039 2.63195 R31 2.04281 0.00013 0.00049 -0.00031 0.00018 2.04299 R32 2.59315 0.00058 0.00028 0.00040 0.00068 2.59383 R33 2.78600 -0.00032 -0.00010 -0.00042 -0.00052 2.78548 R34 2.61710 -0.00035 0.00058 -0.00098 -0.00040 2.61670 R35 2.04451 -0.00013 -0.00018 -0.00002 -0.00020 2.04431 R36 2.61554 -0.00021 0.00054 -0.00082 -0.00028 2.61527 R37 2.04563 -0.00018 -0.00016 -0.00012 -0.00028 2.04535 R38 2.03866 -0.00003 0.00039 -0.00042 -0.00004 2.03862 R39 2.03790 -0.00021 -0.00027 -0.00005 -0.00033 2.03757 R40 2.65705 -0.00031 -0.00166 0.00123 -0.00043 2.65662 R41 2.65717 -0.00141 -0.00198 0.00017 -0.00181 2.65537 R42 2.03994 -0.00028 -0.00029 -0.00016 -0.00045 2.03949 R43 2.61771 0.00047 0.00054 0.00003 0.00057 2.61828 R44 2.04536 0.00005 0.00076 -0.00066 0.00010 2.04546 R45 2.62022 0.00065 0.00067 0.00010 0.00077 2.62098 R46 2.04273 0.00041 0.00078 -0.00012 0.00066 2.04339 R47 2.65558 -0.00078 -0.00150 0.00050 -0.00100 2.65459 R48 2.04604 -0.00003 0.00021 -0.00026 -0.00005 2.04600 R49 2.65198 -0.00043 -0.00110 0.00055 -0.00055 2.65143 R50 2.04653 -0.00013 0.00012 -0.00032 -0.00021 2.04632 R51 2.69672 0.00073 0.00220 -0.00116 0.00105 2.69776 A1 1.56030 -0.00056 -0.00217 0.00110 -0.00108 1.55922 A2 1.89260 -0.00082 -0.00002 -0.00193 -0.00195 1.89066 A3 2.10567 -0.00097 -0.00186 0.00071 -0.00115 2.10452 A4 1.90535 0.00054 -0.00062 0.00142 0.00079 1.90614 A5 2.27217 0.00044 0.00247 -0.00212 0.00035 2.27252 A6 1.96556 -0.00011 0.00155 -0.00202 -0.00048 1.96508 A7 1.80322 -0.00237 -0.00332 -0.00192 -0.00525 1.79797 A8 1.80520 -0.00248 -0.00339 -0.00301 -0.00640 1.79880 A9 1.87342 0.00027 0.00005 -0.00239 -0.00235 1.87107 A10 1.90489 -0.00067 -0.00148 -0.00055 -0.00203 1.90286 A11 1.92242 0.00021 0.00127 0.00142 0.00270 1.92512 A12 1.92172 -0.00021 0.00039 -0.00186 -0.00147 1.92025 A13 1.90862 -0.00039 -0.00317 0.00439 0.00122 1.90984 A14 1.93190 0.00077 0.00286 -0.00107 0.00179 1.93369 A15 1.95103 0.00038 -0.00251 0.00229 -0.00020 1.95083 A16 1.98663 -0.00064 -0.00312 -0.00068 -0.00378 1.98284 A17 1.85195 -0.00008 0.00082 -0.00008 0.00073 1.85268 A18 1.92327 0.00000 -0.00151 0.00037 -0.00111 1.92216 A19 1.88373 0.00014 0.00490 -0.00127 0.00362 1.88736 A20 1.86073 0.00023 0.00221 -0.00087 0.00134 1.86207 A21 1.96379 -0.00133 -0.00158 -0.00084 -0.00242 1.96137 A22 1.88422 0.00051 0.00103 0.00053 0.00157 1.88579 A23 1.87119 0.00049 0.00236 -0.00186 0.00050 1.87169 A24 1.89958 -0.00012 -0.00458 0.00289 -0.00169 1.89789 A25 1.94366 0.00059 0.00086 0.00047 0.00133 1.94499 A26 1.89958 -0.00010 0.00212 -0.00128 0.00085 1.90043 A27 2.15357 -0.00033 0.00028 -0.00076 -0.00046 2.15311 A28 2.10808 0.00013 -0.00076 0.00095 0.00021 2.10829 A29 2.02153 0.00020 0.00041 -0.00019 0.00023 2.02176 A30 1.93687 -0.00029 -0.00523 0.00392 -0.00131 1.93556 A31 1.93261 0.00004 0.00040 -0.00010 0.00031 1.93292 A32 1.91237 0.00013 0.00173 -0.00111 0.00062 1.91299 A33 1.89903 0.00010 0.00116 -0.00107 0.00010 1.89913 A34 1.89498 0.00002 0.00087 -0.00109 -0.00022 1.89476 A35 1.88688 0.00001 0.00122 -0.00069 0.00054 1.88741 A36 1.97549 0.00062 0.00065 0.00061 0.00126 1.97675 A37 2.10071 -0.00018 0.00141 -0.00170 -0.00028 2.10043 A38 2.20604 -0.00044 -0.00184 0.00096 -0.00087 2.20518 A39 2.08614 -0.00029 -0.00088 0.00043 -0.00044 2.08570 A40 2.03094 0.00037 0.00091 -0.00032 0.00059 2.03153 A41 2.16610 -0.00008 -0.00003 -0.00011 -0.00014 2.16596 A42 2.13680 -0.00013 -0.00076 0.00054 -0.00023 2.13657 A43 2.06542 -0.00014 -0.00366 0.00317 -0.00049 2.06493 A44 2.08093 0.00027 0.00443 -0.00371 0.00072 2.08165 A45 1.99661 0.00001 -0.00051 0.00050 -0.00001 1.99660 A46 2.08703 -0.00122 -0.00425 0.00142 -0.00283 2.08420 A47 2.19955 0.00121 0.00475 -0.00192 0.00283 2.20237 A48 2.04291 -0.00001 0.00096 -0.00088 0.00008 2.04299 A49 2.11253 0.00003 0.00057 -0.00048 0.00010 2.11262 A50 2.12775 -0.00002 -0.00154 0.00136 -0.00018 2.12757 A51 2.06360 0.00008 0.00173 -0.00147 0.00026 2.06386 A52 2.11853 -0.00002 0.00112 -0.00110 0.00002 2.11855 A53 2.10106 -0.00007 -0.00285 0.00257 -0.00028 2.10077 A54 1.92200 0.00132 0.00261 0.00086 0.00347 1.92547 A55 2.14736 -0.00027 -0.00019 -0.00022 -0.00041 2.14695 A56 2.21379 -0.00106 -0.00241 -0.00066 -0.00308 2.21071 A57 1.92677 0.00003 0.00049 -0.00020 0.00029 1.92706 A58 2.10230 -0.00011 0.00061 -0.00105 -0.00044 2.10186 A59 2.25410 0.00008 -0.00110 0.00126 0.00015 2.25425 A60 2.06615 -0.00009 0.00078 -0.00093 -0.00015 2.06600 A61 2.08160 0.00014 0.00154 -0.00118 0.00036 2.08196 A62 2.13543 -0.00005 -0.00231 0.00211 -0.00021 2.13523 A63 2.11682 0.00126 0.00386 -0.00091 0.00295 2.11977 A64 2.09778 -0.00103 -0.00378 0.00141 -0.00237 2.09541 A65 2.06858 -0.00023 -0.00008 -0.00050 -0.00057 2.06800 A66 1.98897 0.00299 0.00472 0.00268 0.00740 1.99637 A67 2.13007 -0.00137 -0.00183 -0.00141 -0.00324 2.12683 A68 2.16414 -0.00163 -0.00289 -0.00126 -0.00416 2.15998 A69 2.11197 0.00014 0.00009 0.00024 0.00033 2.11230 A70 2.10154 -0.00009 -0.00086 0.00060 -0.00026 2.10127 A71 2.06966 -0.00005 0.00076 -0.00083 -0.00007 2.06959 A72 2.11236 -0.00002 -0.00126 0.00110 -0.00016 2.11220 A73 2.08103 -0.00032 -0.00328 0.00210 -0.00118 2.07986 A74 2.08979 0.00034 0.00454 -0.00320 0.00134 2.09113 A75 2.09118 0.00031 0.00158 -0.00077 0.00081 2.09199 A76 2.09574 0.00016 0.00184 -0.00109 0.00075 2.09649 A77 2.09627 -0.00047 -0.00342 0.00186 -0.00156 2.09470 A78 2.09045 0.00056 0.00285 -0.00143 0.00142 2.09188 A79 2.09740 -0.00009 0.00040 -0.00040 -0.00001 2.09739 A80 2.09533 -0.00047 -0.00325 0.00183 -0.00142 2.09391 A81 2.09182 -0.00077 -0.00319 0.00136 -0.00182 2.09000 A82 2.09534 0.00032 0.00093 -0.00018 0.00076 2.09610 A83 2.09602 0.00045 0.00225 -0.00119 0.00107 2.09709 A84 3.14102 0.00004 0.00008 0.00046 0.00054 3.14156 A85 3.14089 0.00001 -0.00001 0.00054 0.00053 3.14142 D1 0.00853 0.00004 -0.00016 0.00139 0.00123 0.00976 D2 3.10644 0.00009 0.00587 -0.00177 0.00409 3.11053 D3 -0.00404 -0.00009 -0.00083 -0.00211 -0.00293 -0.00697 D4 3.13277 -0.00005 -0.00033 -0.00125 -0.00158 3.13120 D5 -2.76671 0.00009 0.00879 -0.00207 0.00672 -2.76000 D6 -0.68431 -0.00037 0.00847 -0.00596 0.00251 -0.68180 D7 1.44002 0.00028 0.01187 -0.00674 0.00513 1.44515 D8 3.13801 0.00006 -0.00143 0.00245 0.00101 3.13901 D9 -0.00585 0.00019 0.00161 0.00368 0.00529 -0.00056 D10 -1.02830 0.00054 0.00326 0.00943 0.01269 -1.01561 D11 1.06817 -0.00009 -0.00272 0.01286 0.01015 1.07832 D12 3.11217 0.00030 0.00156 0.01066 0.01221 3.12438 D13 2.11609 0.00039 -0.00050 0.00790 0.00740 2.12349 D14 -2.07063 -0.00025 -0.00648 0.01133 0.00486 -2.06577 D15 -0.02663 0.00015 -0.00221 0.00913 0.00692 -0.01971 D16 0.00177 -0.00016 -0.00134 -0.00381 -0.00517 -0.00339 D17 -3.13169 -0.00013 -0.00318 -0.00070 -0.00388 -3.13557 D18 3.14082 -0.00002 0.00209 -0.00242 -0.00034 3.14048 D19 0.00736 0.00000 0.00025 0.00069 0.00094 0.00830 D20 -0.01053 0.00003 0.00109 -0.00023 0.00086 -0.00967 D21 -3.10529 -0.00004 -0.00545 0.00323 -0.00223 -3.10752 D22 0.00747 -0.00011 -0.00179 -0.00147 -0.00326 0.00421 D23 -3.13356 -0.00002 -0.00035 0.00010 -0.00025 -3.13381 D24 0.00816 -0.00013 -0.00137 -0.00241 -0.00379 0.00437 D25 -3.13704 -0.00009 -0.00204 -0.00015 -0.00219 -3.13923 D26 0.00302 0.00007 0.00046 0.00218 0.00264 0.00565 D27 3.13609 0.00005 0.00239 -0.00108 0.00131 3.13741 D28 -0.00719 0.00004 0.00061 0.00022 0.00083 -0.00636 D29 3.13810 -0.00000 0.00128 -0.00210 -0.00081 3.13728 D30 -0.95393 0.00003 0.03057 -0.00008 0.03049 -0.92343 D31 1.23916 -0.00017 0.02401 0.00176 0.02577 1.26493 D32 -3.00329 -0.00028 0.02553 0.00027 0.02580 -2.97749 D33 -3.02550 0.00079 0.03209 0.00301 0.03511 -2.99039 D34 -0.83241 0.00059 0.02554 0.00486 0.03039 -0.80202 D35 1.20832 0.00048 0.02705 0.00337 0.03042 1.23874 D36 1.13138 0.00022 0.03035 0.00268 0.03304 1.16442 D37 -2.95871 0.00002 0.02380 0.00453 0.02832 -2.93040 D38 -0.91799 -0.00009 0.02531 0.00304 0.02835 -0.88964 D39 1.13938 -0.00005 -0.00747 0.01503 0.00755 1.14693 D40 -0.94819 0.00023 -0.00474 0.01296 0.00823 -0.93996 D41 -3.04234 0.00007 -0.00493 0.01238 0.00745 -3.03489 D42 -3.09162 -0.00024 -0.00807 0.01072 0.00265 -3.08897 D43 1.10400 0.00005 -0.00533 0.00865 0.00333 1.10732 D44 -0.99015 -0.00011 -0.00552 0.00807 0.00255 -0.98760 D45 -0.97920 -0.00036 -0.00991 0.01430 0.00438 -0.97482 D46 -3.06677 -0.00008 -0.00717 0.01223 0.00506 -3.06171 D47 1.12227 -0.00024 -0.00737 0.01165 0.00428 1.12654 D48 -3.08015 -0.00037 -0.02469 -0.00797 -0.03266 -3.11280 D49 0.06385 -0.00010 -0.01617 -0.01080 -0.02697 0.03688 D50 1.14822 -0.00059 -0.02359 -0.00853 -0.03212 1.11610 D51 -1.99097 -0.00032 -0.01507 -0.01136 -0.02643 -2.01741 D52 -0.97194 -0.00056 -0.02382 -0.00842 -0.03224 -1.00419 D53 2.17205 -0.00029 -0.01531 -0.01125 -0.02656 2.14550 D54 1.13878 -0.00028 -0.00488 -0.00589 -0.01077 1.12801 D55 -0.97214 -0.00023 -0.00312 -0.00710 -0.01023 -0.98236 D56 -3.05192 -0.00035 -0.00598 -0.00549 -0.01147 -3.06339 D57 -1.08875 0.00027 0.00231 -0.00704 -0.00474 -1.09349 D58 3.08352 0.00032 0.00406 -0.00826 -0.00419 3.07933 D59 1.00374 0.00020 0.00120 -0.00664 -0.00544 0.99830 D60 -3.11424 -0.00009 -0.00232 -0.00548 -0.00780 -3.12203 D61 1.05803 -0.00004 -0.00056 -0.00669 -0.00725 1.05078 D62 -1.02175 -0.00016 -0.00342 -0.00508 -0.00850 -1.03025 D63 1.92850 -0.00019 -0.00166 -0.00117 -0.00283 1.92567 D64 -1.26299 -0.00010 0.00529 -0.00480 0.00049 -1.26249 D65 -2.14698 -0.00017 -0.00863 0.00167 -0.00696 -2.15394 D66 0.94472 -0.00008 -0.00168 -0.00196 -0.00364 0.94109 D67 -0.10712 0.00012 -0.00235 -0.00014 -0.00249 -0.10961 D68 2.98458 0.00021 0.00460 -0.00376 0.00084 2.98542 D69 0.00740 -0.00024 0.00130 -0.00234 -0.00104 0.00636 D70 -3.13846 0.00012 0.00470 -0.00202 0.00268 -3.13578 D71 -3.13648 -0.00050 -0.00684 0.00036 -0.00647 3.14023 D72 0.00084 -0.00014 -0.00344 0.00069 -0.00275 -0.00191 D73 3.13783 -0.00006 -0.00421 0.00234 -0.00187 3.13597 D74 0.00516 -0.00013 -0.00499 0.00317 -0.00182 0.00334 D75 -0.00153 0.00019 0.00369 -0.00028 0.00341 0.00188 D76 -3.13420 0.00013 0.00291 0.00054 0.00346 -3.13074 D77 3.13788 0.00035 0.00435 -0.00027 0.00408 -3.14123 D78 -0.00187 0.00028 0.00342 -0.00040 0.00303 0.00116 D79 0.00043 0.00001 0.00105 -0.00058 0.00047 0.00090 D80 -3.13931 -0.00006 0.00013 -0.00071 -0.00059 -3.13990 D81 0.00092 -0.00010 -0.00162 -0.00019 -0.00181 -0.00089 D82 -3.13876 -0.00007 -0.00182 0.00084 -0.00097 -3.13974 D83 3.13352 -0.00004 -0.00087 -0.00099 -0.00187 3.13165 D84 -0.00617 -0.00001 -0.00107 0.00005 -0.00102 -0.00719 D85 -0.00083 0.00013 0.00164 0.00247 0.00411 0.00328 D86 -3.13711 0.00008 0.00109 0.00152 0.00260 -3.13451 D87 3.14017 0.00004 0.00007 0.00078 0.00085 3.14102 D88 0.00389 -0.00001 -0.00049 -0.00017 -0.00065 0.00323 D89 -3.02368 -0.00005 0.00149 -0.00377 -0.00228 -3.02595 D90 0.11985 -0.00008 0.00122 -0.00436 -0.00314 0.11671 D91 0.11854 0.00004 0.00313 -0.00201 0.00112 0.11967 D92 -3.02111 0.00001 0.00286 -0.00260 0.00026 -3.02085 D93 -3.14071 -0.00004 -0.00046 -0.00040 -0.00087 -3.14158 D94 -0.00112 0.00009 0.00130 0.00005 0.00135 0.00023 D95 -0.00098 0.00004 0.00047 -0.00027 0.00020 -0.00079 D96 3.13861 0.00016 0.00223 0.00018 0.00241 3.14102 D97 3.14005 0.00008 0.00076 0.00078 0.00154 3.14158 D98 0.00047 -0.00005 -0.00102 0.00032 -0.00070 -0.00023 D99 -0.00343 0.00005 0.00096 -0.00025 0.00071 -0.00273 D100 3.14018 -0.00008 -0.00082 -0.00071 -0.00153 3.13865 D101 -3.13537 -0.00002 0.00022 -0.00071 -0.00049 -3.13586 D102 0.01262 0.00001 0.00148 -0.00139 0.00009 0.01271 D103 0.00432 0.00001 0.00049 -0.00012 0.00036 0.00468 D104 -3.13088 0.00003 0.00174 -0.00080 0.00094 -3.12994 D105 3.13669 0.00001 -0.00048 0.00078 0.00030 3.13699 D106 -0.00330 0.00001 -0.00097 0.00125 0.00027 -0.00303 D107 -0.00302 -0.00002 -0.00074 0.00020 -0.00054 -0.00357 D108 3.14017 -0.00002 -0.00124 0.00067 -0.00057 3.13960 D109 -0.00261 -0.00000 0.00001 -0.00008 -0.00006 -0.00268 D110 -3.14076 0.00001 0.00052 -0.00017 0.00035 -3.14041 D111 3.13270 -0.00002 -0.00123 0.00059 -0.00063 3.13206 D112 -0.00545 -0.00001 -0.00072 0.00050 -0.00022 -0.00568 D113 0.00005 0.00002 0.00050 -0.00008 0.00042 0.00047 D114 -3.13956 -0.00001 -0.00009 -0.00012 -0.00020 -3.13977 D115 3.14003 0.00002 0.00099 -0.00054 0.00045 3.14048 D116 0.00042 -0.00001 0.00040 -0.00058 -0.00018 0.00024 D117 -0.00045 -0.00000 -0.00027 0.00020 -0.00006 -0.00052 D118 3.14103 0.00002 0.00037 0.00022 0.00059 -3.14156 D119 3.13770 -0.00002 -0.00076 0.00029 -0.00047 3.13723 D120 -0.00401 0.00001 -0.00012 0.00031 0.00019 -0.00382 D121 0.00172 -0.00001 0.00001 -0.00013 -0.00011 0.00161 D122 -3.13976 -0.00003 -0.00062 -0.00015 -0.00077 -3.14053 D123 3.14134 0.00002 0.00060 -0.00009 0.00051 -3.14133 D124 -0.00014 -0.00000 -0.00004 -0.00011 -0.00014 -0.00029 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.142584 0.001800 NO RMS Displacement 0.036055 0.001200 NO Predicted change in Energy=-1.492130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755805 -1.691403 2.560114 2 9 0 -3.579753 -1.155557 1.750217 3 9 0 -7.063103 -1.203528 -1.392174 4 8 0 -0.921284 0.292543 -1.310385 5 7 0 -2.146222 2.084036 0.699624 6 7 0 1.563383 -1.008332 0.219142 7 7 0 -1.831426 2.810371 -0.407804 8 7 0 -3.471744 3.830146 0.754830 9 7 0 8.721674 0.909976 -1.612326 10 6 0 -1.589137 -0.201661 -0.159962 11 6 0 -0.886688 -1.550597 0.242324 12 6 0 -1.450570 0.834165 0.990429 13 6 0 -3.076237 -0.471878 -0.478298 14 6 0 -0.811258 -2.530612 -0.942436 15 6 0 0.485484 -1.361357 0.849491 16 6 0 -3.992572 -0.932021 0.468564 17 6 0 -3.581065 -0.270334 -1.768065 18 6 0 2.671863 -0.962804 1.045970 19 6 0 -5.327109 -1.185563 0.198410 20 6 0 -4.913890 -0.509432 -2.093970 21 6 0 -3.127244 2.709486 1.375217 22 6 0 2.419113 -1.300419 2.352169 23 6 0 -5.760470 -0.963765 -1.097890 24 6 0 3.977108 -0.568648 0.485889 25 6 0 -2.654932 3.843833 -0.330538 26 6 0 5.154895 -0.639506 1.250178 27 6 0 4.064483 -0.108434 -0.838892 28 6 0 6.376178 -0.260341 0.716881 29 6 0 5.281391 0.272731 -1.384343 30 6 0 6.448048 0.200191 -0.608283 31 6 0 7.703776 0.592128 -1.162863 32 1 0 -1.511967 -1.999592 1.015118 33 1 0 -0.393707 1.060924 1.132156 34 1 0 -1.856068 0.449081 1.922968 35 1 0 -0.178722 -2.133613 -1.735470 36 1 0 -1.805558 -2.723321 -1.348626 37 1 0 -0.391528 -3.480705 -0.605858 38 1 0 -1.084915 1.251261 -1.371494 39 1 0 -2.903149 0.076014 -2.535699 40 1 0 -5.995237 -1.540353 0.971729 41 1 0 -5.286177 -0.349468 -3.097613 42 1 0 -3.543733 2.327754 2.294243 43 1 0 3.097852 -1.338743 3.189090 44 1 0 -2.661409 4.624051 -1.076190 45 1 0 5.124811 -0.999660 2.270470 46 1 0 3.165643 -0.051270 -1.437275 47 1 0 7.274324 -0.321922 1.318354 48 1 0 5.332643 0.626966 -2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442986 0.000000 3 F 8.774618 4.691551 0.000000 4 O 4.661484 4.304850 6.321934 0.000000 5 N 5.112448 3.695094 6.273709 2.958049 0.000000 6 N 2.568836 5.368213 8.777853 3.194574 4.853326 7 N 5.980658 4.841723 6.667144 2.825326 1.361270 8 N 7.184617 5.085243 6.545637 4.825411 2.192933 9 N 9.361170 12.918910 15.927165 9.667422 11.172945 10 C 3.888045 2.919118 5.699684 1.419062 2.504725 11 C 2.844251 3.111654 6.398448 2.410242 3.873772 12 C 3.702768 3.011593 6.428804 2.422239 1.459684 13 C 5.040211 2.384790 4.155188 2.433214 2.963972 14 C 3.927826 4.099479 6.406949 2.849158 5.076758 15 C 1.763019 4.168910 7.875985 3.062588 4.338095 16 C 5.243884 1.364926 3.600587 3.754600 3.543868 17 C 6.289755 3.627938 3.624464 2.756943 3.700179 18 C 2.548483 6.294109 10.038529 4.476496 5.711141 19 C 6.544873 2.337148 2.354560 4.885954 4.589067 20 C 7.429872 4.120094 2.365038 4.147056 4.710651 21 C 5.987477 3.909469 6.201702 4.233241 1.345369 22 C 1.721250 6.030731 10.195191 5.206735 5.918423 23 C 7.508148 3.592218 1.356813 5.004116 5.057958 24 C 3.992466 7.684343 11.216794 5.287958 6.676645 25 C 7.115324 5.493518 6.784902 4.071522 2.101644 26 C 4.708971 8.764155 12.513178 6.659216 7.811985 27 C 5.000638 8.138445 11.195022 5.024039 6.763639 28 C 6.085560 10.049365 13.636421 7.593974 8.838987 29 C 6.316447 9.507121 12.432455 6.203149 7.924216 30 C 6.783693 10.390253 13.606473 7.403279 8.894997 31 C 8.206666 11.783821 14.877422 8.631522 10.134945 32 H 2.761301 2.351277 6.102777 3.318246 4.144616 33 H 3.306923 3.930098 7.482034 2.614336 2.074886 34 H 3.436496 2.361312 6.390188 3.369406 2.062484 35 H 4.418250 4.967254 6.955401 2.572612 5.252552 36 H 4.785779 3.899805 5.472974 3.143063 5.236608 37 H 3.813313 4.595888 7.093218 3.874843 5.979096 38 H 5.244527 4.664983 6.462596 0.974499 2.471723 39 H 6.517593 4.510392 4.500011 2.340100 3.882320 40 H 6.937027 2.566842 2.615688 5.857691 5.293879 41 H 8.385476 5.202223 2.606800 4.760110 5.495477 42 H 5.891548 3.525722 6.200451 4.900272 2.134302 43 H 2.450544 6.833324 11.146806 6.249787 6.738930 44 H 8.048914 6.498908 7.309955 4.673847 3.141753 45 H 4.432902 8.721490 12.727992 7.144759 8.052618 46 H 4.947370 7.541878 10.293541 4.103326 6.110792 47 H 6.775584 10.894605 14.618003 8.628779 9.742595 48 H 7.140589 9.994259 12.571149 6.358033 8.228216 6 7 8 9 10 6 N 0.000000 7 N 5.147842 0.000000 8 N 7.003594 2.254396 0.000000 9 N 7.633827 10.790288 12.759713 0.000000 10 C 3.276098 3.031908 4.542745 10.471768 0.000000 11 C 2.509470 4.509239 5.991458 10.090331 1.573180 12 C 3.615742 2.450611 3.621678 10.500221 1.554200 13 C 4.722317 3.511080 4.492710 11.932571 1.544611 14 C 3.050495 5.463761 7.100574 10.156928 2.577086 15 C 1.297626 4.934792 6.528424 8.891250 2.582235 16 C 5.562074 4.409543 4.799109 13.014419 2.589396 17 C 5.564079 3.795035 4.815692 12.360210 2.560955 18 C 1.383635 6.052266 7.797502 6.868338 4.493298 19 C 6.892802 5.343667 5.376739 14.319161 3.881872 20 C 6.895974 4.833822 5.387707 13.717701 3.858639 21 C 6.095955 2.206464 1.326438 12.351540 3.632813 22 C 2.316763 6.525575 7.973480 7.766940 4.856350 23 C 7.441463 5.491603 5.626049 14.611915 4.342871 24 C 2.467903 6.779051 8.654890 5.394418 5.615593 25 C 6.452894 1.323698 1.358453 11.818531 4.187009 26 C 3.754734 7.966131 9.728415 4.828741 6.903779 27 C 2.860900 6.592951 8.651420 4.829575 5.695002 28 C 4.895940 8.835097 10.663727 3.506594 8.013646 29 C 4.246866 7.614816 9.687551 3.506224 6.994878 30 C 5.099521 8.683485 10.650677 2.584816 8.059703 31 C 6.494292 9.818900 11.792139 1.157222 9.380519 32 H 3.327755 5.026182 6.155837 10.958853 2.149261 33 H 2.990922 2.738445 4.157557 9.520774 2.166273 34 H 4.088975 3.317951 3.925119 11.162409 2.198480 35 H 2.849859 5.379322 7.253414 9.407213 2.864250 36 H 4.092536 5.613160 7.081570 11.139704 2.796163 37 H 3.258056 6.456793 8.049084 10.165703 3.519264 38 H 3.827449 1.979091 4.107171 9.815481 1.957813 39 H 5.358625 3.626739 5.024380 11.691220 2.729077 40 H 7.614602 6.178125 5.937788 15.141629 4.741997 41 H 7.638811 5.399533 5.966797 14.142566 4.724378 42 H 6.443458 3.235115 2.152244 12.950351 4.030076 43 H 3.359220 7.379064 8.706471 7.729018 5.871709 44 H 7.158945 2.103580 2.153965 11.985674 5.027598 45 H 4.109963 8.371303 9.976219 5.626743 7.184768 46 H 2.495380 5.849744 7.995350 5.641287 4.925655 47 H 5.856131 9.782922 11.534089 3.493034 8.986702 48 H 4.875932 7.751472 9.887904 3.492291 7.324200 11 12 13 14 15 11 C 0.000000 12 C 2.562170 0.000000 13 C 2.545005 2.550628 0.000000 14 C 1.539408 3.932736 3.095794 0.000000 15 C 1.512389 2.930611 3.903850 2.501939 0.000000 16 C 3.174954 3.139034 1.395689 3.829775 4.514689 17 C 3.597277 3.656257 1.399633 3.669108 4.957696 18 C 3.695218 4.497403 5.966997 4.306264 2.231076 19 C 4.455616 4.442314 2.456360 4.848052 5.851585 20 C 4.770812 4.828391 2.447198 4.716227 6.208299 21 C 4.944881 2.544824 3.682282 6.180125 5.468085 22 C 3.929677 4.624417 6.236737 4.775258 2.449628 23 C 5.088643 5.115552 2.798384 5.193638 6.554564 24 C 4.967903 5.628688 7.119599 5.368227 3.598893 25 C 5.705676 3.500507 4.338744 6.663866 6.192631 26 C 6.192462 6.772838 8.412328 6.631653 4.741837 27 C 5.269056 5.886485 7.159050 5.445229 4.150865 28 C 7.391833 7.907638 9.530023 7.717946 5.994172 29 C 6.634439 7.160590 8.439509 6.721189 5.537236 30 C 7.588620 8.083685 9.548852 7.763148 6.333696 31 C 8.964479 9.407300 10.854004 9.072259 7.743992 32 H 1.090771 2.834530 2.647856 2.145925 2.103470 33 H 2.802654 1.090167 3.484108 4.168622 2.592358 34 H 2.786211 1.087359 2.846587 4.263888 3.148476 35 H 2.180089 4.225615 3.568954 1.089317 2.778411 36 H 2.179616 4.272342 2.727836 1.091220 3.454785 37 H 2.165621 4.720997 4.034473 1.091849 2.716400 38 H 3.239461 2.426180 2.780714 3.815959 3.771564 39 H 3.798603 3.888233 2.136129 3.702567 5.000838 40 H 5.160369 5.127640 3.429982 5.614114 6.484344 41 H 5.652733 5.729307 3.429232 5.424673 7.065098 42 H 5.129509 2.883066 3.967806 6.445637 5.650791 43 H 4.960330 5.499435 7.233295 5.811299 3.506951 44 H 6.558536 4.483334 5.147626 7.391222 7.031095 45 H 6.368284 6.945290 8.665533 6.921235 4.865528 46 H 4.635776 5.290289 6.329108 4.712509 3.758840 47 H 8.322836 8.807261 10.506405 8.681366 6.883938 48 H 7.101924 7.589004 8.696786 7.061222 6.168375 16 17 18 19 20 16 C 0.000000 17 C 2.368476 0.000000 18 C 6.689472 6.891837 0.000000 19 C 1.385012 2.784482 8.046834 0.000000 20 C 2.755720 1.392769 8.222434 2.425471 0.000000 21 C 3.851154 4.354940 6.871955 4.625547 5.058536 22 C 6.692786 7.351159 1.372597 8.040885 8.612012 23 C 2.362256 2.383231 8.700596 1.384698 1.383940 24 C 7.977978 7.892736 1.474013 9.329078 9.257917 25 C 5.023607 4.455398 7.305702 5.719715 5.211861 26 C 9.185457 9.250031 2.512304 10.548782 10.610405 27 C 8.203893 7.703504 2.494402 9.509900 9.074536 28 C 10.393449 10.262638 3.784667 11.751245 11.637378 29 C 9.533682 8.887367 3.773938 10.824602 10.249835 30 C 10.556895 10.106908 4.283536 11.883829 11.480613 31 C 11.907524 11.333920 5.711121 13.221846 12.699838 32 H 2.755328 3.875257 4.310488 3.985595 4.843562 33 H 4.167014 4.510297 3.674319 5.500640 5.771132 34 H 2.930424 4.137258 4.823350 4.206458 5.138562 35 H 4.565855 3.879279 4.151269 5.580732 5.018795 36 H 3.360649 3.057041 5.374087 4.142384 3.888261 37 H 4.540670 4.672297 4.295663 5.502226 5.612015 38 H 4.075169 2.950133 4.985940 5.137987 4.275870 39 H 3.350907 1.081105 6.707328 3.865554 2.140316 40 H 2.152652 3.866219 8.686639 1.081801 3.410369 41 H 3.838021 2.163646 8.993101 3.400661 1.082351 42 H 3.763070 4.822220 7.142800 4.462773 5.402164 43 H 7.605313 8.385870 2.217151 8.941343 9.632575 44 H 5.918463 5.027869 8.010013 6.517835 5.697561 45 H 9.293982 9.624654 2.741845 10.656952 10.957381 46 H 7.459758 6.758364 2.690951 8.722897 8.119115 47 H 11.315357 11.285748 4.654844 12.680547 12.658265 48 H 9.882064 8.981467 4.639570 11.122065 10.314089 21 22 23 24 25 21 C 0.000000 22 C 6.913455 0.000000 23 C 5.151981 8.883795 0.000000 24 C 7.874573 2.538866 9.873444 0.000000 25 C 2.102242 7.707541 5.774616 8.007528 0.000000 26 C 8.934496 3.022531 11.169770 1.405824 9.142888 27 C 8.035166 3.782980 9.865514 1.405160 7.812130 28 C 9.978392 4.406165 12.291721 2.429803 9.975083 29 C 9.179221 4.962757 11.114571 2.430399 8.766328 30 C 10.095398 5.220002 12.273647 2.809603 9.809053 31 C 11.324136 6.623054 13.554001 4.237196 10.888948 32 H 4.991414 4.210693 4.856699 5.697159 6.104325 33 H 3.201416 3.869926 6.154235 4.709267 3.872622 34 H 2.650538 4.639196 5.134790 6.093186 4.152207 35 H 6.467284 4.914443 5.738550 4.965327 6.620824 36 H 6.219451 5.793822 4.335924 6.437957 6.699661 37 H 7.051757 4.626367 5.950010 5.362552 7.671223 38 H 3.720477 5.714451 5.180928 5.690872 3.204680 39 H 4.720239 7.356106 3.363438 7.542116 4.372734 40 H 5.142890 8.530209 2.161224 10.031347 6.468616 41 H 5.833043 9.485564 2.145042 9.934685 5.671325 42 H 1.078792 6.980152 5.220593 8.259682 3.158788 43 H 7.643960 1.078236 9.848283 2.945070 8.505375 44 H 3.145148 8.524359 6.389706 8.571705 1.079249 45 H 9.091516 2.723588 11.394581 2.165115 9.526231 46 H 7.425114 4.059257 8.979049 2.150515 7.090543 47 H 10.834449 5.059575 13.272379 3.409619 10.893232 48 H 9.497726 5.903129 11.282714 3.410570 8.857685 26 27 28 29 30 26 C 0.000000 27 C 2.415626 0.000000 28 C 1.385534 2.790598 0.000000 29 C 2.790857 1.386965 2.428552 0.000000 30 C 2.414791 2.414500 1.404747 1.403075 0.000000 31 C 3.719742 3.720242 2.454110 2.453368 1.427594 32 H 6.808240 6.173380 8.083116 7.554507 8.416431 33 H 5.804513 5.012772 6.910103 6.257856 7.111933 34 H 7.126799 6.556799 8.350317 7.868465 8.684902 35 H 6.292370 4.786438 7.244990 5.977175 7.115566 36 H 7.716474 6.446305 8.790528 7.694313 8.787323 37 H 6.502314 5.593081 7.610665 6.846629 7.767162 38 H 7.027332 5.352451 7.893931 6.441083 7.644133 39 H 8.931792 7.173637 9.838613 8.267467 9.548572 40 H 11.189929 10.321177 12.440067 11.661934 12.663383 41 H 11.313858 9.622617 12.270649 10.723615 12.007952 42 H 9.249910 8.581171 10.372605 9.779465 10.620116 43 H 2.911999 4.321189 4.245255 5.317987 5.292653 44 H 9.706268 8.227414 10.428344 9.061845 10.137637 45 H 1.082410 3.403926 2.127475 3.873132 3.387892 46 H 3.394930 1.081315 3.871902 2.141067 3.394796 47 H 2.144175 3.873289 1.082695 3.410273 2.160385 48 H 3.873721 2.146149 3.410399 1.082866 2.158540 31 32 33 34 35 31 C 0.000000 32 H 9.817867 0.000000 33 H 8.429478 3.260515 0.000000 34 H 10.046563 2.634122 1.771507 0.000000 35 H 8.360103 3.059613 4.298204 4.782046 0.000000 36 H 10.072445 2.489431 4.740054 4.557413 1.773132 37 H 9.079216 2.465085 4.862827 4.897250 1.770866 38 H 8.815842 4.055408 2.604277 3.477305 3.522930 39 H 10.707843 4.341870 4.551978 4.595136 3.597961 40 H 14.027363 4.506939 6.178148 4.689928 6.443037 41 H 13.166956 5.820836 6.619397 6.132664 5.578951 42 H 11.894134 4.948754 3.588589 2.552542 6.889534 43 H 6.624371 5.139388 4.709603 5.416706 5.968170 44 H 11.122094 7.040415 4.766041 5.203259 7.229413 45 H 4.579587 6.828074 5.999650 7.138086 6.742468 46 H 4.591722 5.629407 4.528567 6.062934 3.950931 47 H 2.678871 8.950164 7.793948 9.182813 8.255662 48 H 2.677636 8.090359 6.745399 8.393579 6.200486 36 37 38 39 40 36 H 0.000000 37 H 1.767715 0.000000 38 H 4.039450 4.843396 0.000000 39 H 3.232666 4.762644 2.458161 0.000000 40 H 4.933241 6.136392 6.115150 4.947292 0.000000 41 H 4.561671 6.322268 4.815851 2.485077 4.298897 42 H 6.465687 7.217007 4.543374 5.367404 4.766673 43 H 6.822855 5.582599 6.708397 8.413487 9.361710 44 H 7.402066 8.429748 3.734736 4.782598 7.301251 45 H 8.006178 6.697675 7.542628 9.418305 11.208682 46 H 5.644516 5.010563 4.446140 6.168709 9.588659 47 H 9.763389 8.511509 8.921158 10.890043 13.329890 48 H 7.955948 7.271922 6.530369 8.255214 12.017884 41 42 43 44 45 41 H 0.000000 42 H 6.267037 0.000000 43 H 10.525837 7.639018 0.000000 44 H 5.975906 4.172684 9.322908 0.000000 45 H 11.731485 9.285252 2.251089 10.171110 0.000000 46 H 8.618521 8.037394 4.802649 7.479542 4.299436 47 H 13.314192 11.180496 4.687909 11.354087 2.446683 48 H 10.686001 10.187162 6.337761 9.036088 4.955977 46 47 48 46 H 0.000000 47 H 4.954594 0.000000 48 H 2.468804 4.306263 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2707065 0.0615359 0.0585488 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4125368839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.002873 -0.004086 0.003598 Rot= 1.000000 0.000089 -0.000015 -0.000024 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42933267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2865 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3182 596. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82529500 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000224430 0.000107961 -0.000182890 2 9 0.000183307 0.000163796 -0.000065862 3 9 -0.000124716 -0.000030310 0.000011764 4 8 0.000084584 0.000318601 0.000010877 5 7 -0.000168063 -0.000168515 -0.000242918 6 7 0.000231284 0.000012462 0.000164824 7 7 0.000256999 -0.000057332 0.000196386 8 7 0.000018307 -0.000123500 -0.000152476 9 7 -0.000326311 -0.000090239 0.000155073 10 6 0.000079344 -0.000256567 0.000349731 11 6 -0.000082056 0.000245104 -0.000383652 12 6 -0.000242429 0.000012795 -0.000167754 13 6 0.000105475 0.000105617 -0.000367391 14 6 0.000029204 0.000104293 0.000046606 15 6 0.000205218 -0.000137711 0.000158458 16 6 0.000203213 -0.000054927 0.000246688 17 6 0.000264305 -0.000036749 0.000254398 18 6 -0.000157131 0.000182321 -0.000261931 19 6 -0.000202237 0.000006884 -0.000168129 20 6 -0.000265968 -0.000092467 0.000042988 21 6 0.000486844 0.000347802 -0.000033727 22 6 0.000025746 -0.000138665 0.000135155 23 6 0.000262340 0.000077442 -0.000017679 24 6 0.000034475 0.000038168 -0.000170322 25 6 -0.000255360 -0.000058656 0.000091671 26 6 -0.000106502 0.000091546 -0.000247653 27 6 -0.000174317 -0.000169741 0.000346314 28 6 -0.000232917 0.000046534 -0.000247455 29 6 0.000181724 -0.000076793 0.000352594 30 6 0.000018865 0.000001516 0.000036022 31 6 0.000582523 0.000156956 -0.000268536 32 1 -0.000103319 -0.000144358 0.000122308 33 1 0.000039897 -0.000058922 -0.000002888 34 1 -0.000151320 -0.000170464 0.000160087 35 1 -0.000025868 0.000068737 0.000097843 36 1 -0.000136865 0.000041622 -0.000036615 37 1 0.000031919 -0.000055232 -0.000010157 38 1 -0.000289315 -0.000181521 -0.000000662 39 1 0.000104058 -0.000012793 -0.000016043 40 1 0.000028113 0.000006629 -0.000034808 41 1 0.000016405 0.000003698 0.000070349 42 1 -0.000104820 -0.000042695 0.000020175 43 1 -0.000015778 -0.000001703 -0.000044757 44 1 -0.000016777 0.000060897 0.000020333 45 1 -0.000031212 -0.000041817 0.000069028 46 1 -0.000162995 -0.000037906 0.000023600 47 1 0.000063663 0.000037550 -0.000084468 48 1 0.000062891 0.000000652 0.000025500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582523 RMS 0.000166180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567198 RMS 0.000130614 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= -1.47D-04 DEPred=-1.49D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7426D-01 Trust test= 9.82D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00236 0.00250 0.00346 0.00617 0.00765 Eigenvalues --- 0.00919 0.01104 0.01173 0.01409 0.01573 Eigenvalues --- 0.01583 0.01645 0.01696 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02134 0.02142 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02352 0.02449 Eigenvalues --- 0.02492 0.02526 0.02635 0.03566 0.04621 Eigenvalues --- 0.04822 0.04947 0.05390 0.05469 0.05629 Eigenvalues --- 0.05856 0.06577 0.06884 0.09406 0.12832 Eigenvalues --- 0.14719 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16026 0.17003 Eigenvalues --- 0.17105 0.18497 0.19113 0.21918 0.22211 Eigenvalues --- 0.22566 0.22769 0.23141 0.23647 0.23865 Eigenvalues --- 0.23954 0.24099 0.24677 0.24741 0.24891 Eigenvalues --- 0.24986 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25406 0.26333 0.27178 0.27341 0.28233 Eigenvalues --- 0.28598 0.29290 0.31364 0.32012 0.34563 Eigenvalues --- 0.34622 0.34682 0.34752 0.34961 0.35138 Eigenvalues --- 0.35238 0.35582 0.35619 0.35636 0.35716 Eigenvalues --- 0.35756 0.35792 0.35802 0.36079 0.36141 Eigenvalues --- 0.36233 0.37259 0.40828 0.41394 0.41932 Eigenvalues --- 0.42236 0.42719 0.43215 0.44934 0.45051 Eigenvalues --- 0.46107 0.46406 0.46659 0.46926 0.47297 Eigenvalues --- 0.47568 0.47897 0.48195 0.48546 0.50618 Eigenvalues --- 0.50815 0.52488 0.52667 0.53946 0.57893 Eigenvalues --- 0.60758 0.65218 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.92458437D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00417 0.34142 0.23024 0.42418 Iteration 1 RMS(Cart)= 0.01393691 RMS(Int)= 0.00003768 Iteration 2 RMS(Cart)= 0.00008160 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33162 -0.00022 0.00378 -0.00400 -0.00022 3.33140 R2 3.25269 0.00012 0.00325 -0.00304 0.00022 3.25291 R3 2.57934 -0.00003 0.00217 -0.00215 0.00002 2.57936 R4 2.56401 0.00012 -0.00599 0.00596 -0.00003 2.56397 R5 2.68164 -0.00006 -0.00407 0.00387 -0.00020 2.68143 R6 1.84154 -0.00013 -0.00042 0.00033 -0.00009 1.84145 R7 2.57243 -0.00009 -0.00035 0.00014 -0.00022 2.57221 R8 2.75840 -0.00011 -0.00216 0.00201 -0.00015 2.75825 R9 2.54238 -0.00013 0.00279 -0.00272 0.00007 2.54245 R10 2.45216 -0.00012 -0.00306 0.00290 -0.00016 2.45200 R11 2.61469 -0.00038 -0.00113 0.00074 -0.00040 2.61430 R12 2.50143 0.00010 0.00074 -0.00061 0.00013 2.50155 R13 2.50660 -0.00010 -0.00319 0.00292 -0.00027 2.50633 R14 2.56710 -0.00021 -0.00127 0.00105 -0.00022 2.56689 R15 2.18683 -0.00037 -0.00096 0.00083 -0.00013 2.18670 R16 2.97288 -0.00039 0.00292 -0.00370 -0.00078 2.97210 R17 2.93701 -0.00029 0.00057 -0.00106 -0.00049 2.93652 R18 2.91889 -0.00057 -0.00066 -0.00005 -0.00070 2.91819 R19 2.90906 -0.00019 -0.00026 0.00001 -0.00025 2.90881 R20 2.85800 -0.00003 -0.00047 0.00033 -0.00014 2.85787 R21 2.06126 0.00021 0.00111 -0.00081 0.00030 2.06156 R22 2.06012 0.00003 0.00018 -0.00012 0.00006 2.06018 R23 2.05481 0.00025 0.00036 -0.00009 0.00027 2.05508 R24 2.63747 -0.00022 -0.00092 0.00074 -0.00019 2.63728 R25 2.64492 -0.00035 -0.00018 -0.00013 -0.00030 2.64462 R26 2.05851 -0.00006 -0.00067 0.00062 -0.00005 2.05846 R27 2.06211 0.00013 0.00039 -0.00027 0.00012 2.06223 R28 2.06330 0.00006 0.00017 -0.00009 0.00008 2.06337 R29 2.61729 0.00011 -0.00038 0.00048 0.00010 2.61739 R30 2.63195 0.00018 -0.00063 0.00078 0.00015 2.63210 R31 2.04299 0.00007 0.00039 -0.00031 0.00008 2.04308 R32 2.59383 0.00015 -0.00035 0.00050 0.00015 2.59399 R33 2.78548 -0.00010 0.00039 -0.00051 -0.00012 2.78536 R34 2.61670 -0.00007 0.00107 -0.00113 -0.00006 2.61664 R35 2.04431 -0.00004 -0.00001 -0.00004 -0.00006 2.04425 R36 2.61527 -0.00009 0.00091 -0.00097 -0.00006 2.61521 R37 2.04535 -0.00007 0.00009 -0.00017 -0.00008 2.04526 R38 2.03862 0.00007 0.00049 -0.00042 0.00007 2.03869 R39 2.03757 -0.00004 0.00000 -0.00007 -0.00006 2.03751 R40 2.65662 -0.00018 -0.00153 0.00134 -0.00018 2.65644 R41 2.65537 -0.00045 -0.00054 0.00006 -0.00048 2.65489 R42 2.03949 0.00003 0.00011 -0.00011 -0.00000 2.03948 R43 2.61828 0.00011 0.00007 0.00005 0.00012 2.61840 R44 2.04546 0.00008 0.00079 -0.00070 0.00009 2.04555 R45 2.62098 0.00022 0.00003 0.00018 0.00021 2.62119 R46 2.04339 0.00012 0.00027 -0.00011 0.00016 2.04355 R47 2.65459 -0.00025 -0.00078 0.00051 -0.00027 2.65432 R48 2.04600 0.00000 0.00030 -0.00029 0.00001 2.04600 R49 2.65143 -0.00018 -0.00075 0.00057 -0.00018 2.65125 R50 2.04632 -0.00002 0.00034 -0.00037 -0.00003 2.04629 R51 2.69776 0.00029 0.00156 -0.00122 0.00033 2.69809 A1 1.55922 -0.00008 -0.00149 0.00132 -0.00017 1.55905 A2 1.89066 -0.00030 0.00197 -0.00268 -0.00071 1.88995 A3 2.10452 -0.00019 -0.00097 0.00065 -0.00031 2.10420 A4 1.90614 -0.00003 -0.00153 0.00152 -0.00002 1.90612 A5 2.27252 0.00022 0.00250 -0.00217 0.00033 2.27286 A6 1.96508 0.00007 0.00229 -0.00226 0.00003 1.96511 A7 1.79797 -0.00003 0.00130 -0.00169 -0.00040 1.79757 A8 1.79880 -0.00000 0.00232 -0.00282 -0.00050 1.79831 A9 1.87107 0.00009 0.00223 -0.00203 0.00020 1.87128 A10 1.90286 -0.00008 0.00038 -0.00059 -0.00020 1.90266 A11 1.92512 -0.00000 -0.00111 0.00108 -0.00003 1.92508 A12 1.92025 0.00016 0.00191 -0.00153 0.00038 1.92063 A13 1.90984 -0.00014 -0.00481 0.00456 -0.00025 1.90959 A14 1.93369 -0.00002 0.00144 -0.00152 -0.00008 1.93360 A15 1.95083 -0.00019 -0.00277 0.00222 -0.00053 1.95029 A16 1.98284 -0.00003 0.00005 -0.00054 -0.00047 1.98237 A17 1.85268 0.00010 0.00031 0.00007 0.00037 1.85305 A18 1.92216 0.00016 -0.00069 0.00073 0.00006 1.92221 A19 1.88736 0.00000 0.00220 -0.00182 0.00037 1.88773 A20 1.86207 -0.00003 0.00126 -0.00095 0.00031 1.86238 A21 1.96137 -0.00018 0.00062 -0.00106 -0.00044 1.96093 A22 1.88579 -0.00003 -0.00022 -0.00011 -0.00032 1.88547 A23 1.87169 0.00023 0.00212 -0.00123 0.00089 1.87258 A24 1.89789 0.00000 -0.00364 0.00308 -0.00055 1.89733 A25 1.94499 -0.00002 -0.00042 0.00063 0.00021 1.94520 A26 1.90043 0.00001 0.00165 -0.00142 0.00023 1.90066 A27 2.15311 -0.00053 0.00081 -0.00151 -0.00069 2.15242 A28 2.10829 0.00028 -0.00110 0.00146 0.00037 2.10866 A29 2.02176 0.00024 0.00024 0.00007 0.00032 2.02208 A30 1.93556 -0.00016 -0.00484 0.00429 -0.00055 1.93501 A31 1.93292 -0.00006 0.00017 -0.00027 -0.00010 1.93282 A32 1.91299 0.00008 0.00142 -0.00112 0.00030 1.91329 A33 1.89913 0.00008 0.00126 -0.00121 0.00006 1.89919 A34 1.89476 0.00004 0.00124 -0.00115 0.00009 1.89485 A35 1.88741 0.00003 0.00091 -0.00069 0.00022 1.88764 A36 1.97675 0.00009 -0.00049 0.00069 0.00020 1.97696 A37 2.10043 0.00001 0.00193 -0.00188 0.00006 2.10049 A38 2.20518 -0.00010 -0.00130 0.00111 -0.00018 2.20500 A39 2.08570 -0.00025 -0.00058 0.00021 -0.00036 2.08534 A40 2.03153 0.00035 0.00047 0.00003 0.00050 2.03202 A41 2.16596 -0.00009 0.00010 -0.00024 -0.00013 2.16582 A42 2.13657 -0.00014 -0.00066 0.00043 -0.00023 2.13635 A43 2.06493 0.00000 -0.00381 0.00367 -0.00013 2.06480 A44 2.08165 0.00014 0.00447 -0.00412 0.00036 2.08200 A45 1.99660 -0.00002 -0.00059 0.00055 -0.00003 1.99657 A46 2.08420 -0.00033 -0.00220 0.00151 -0.00069 2.08352 A47 2.20237 0.00035 0.00279 -0.00207 0.00072 2.20309 A48 2.04299 -0.00005 0.00106 -0.00109 -0.00003 2.04296 A49 2.11262 0.00003 0.00058 -0.00053 0.00005 2.11267 A50 2.12757 0.00002 -0.00163 0.00162 -0.00002 2.12756 A51 2.06386 -0.00000 0.00177 -0.00171 0.00006 2.06393 A52 2.11855 0.00001 0.00129 -0.00127 0.00002 2.11857 A53 2.10077 -0.00000 -0.00307 0.00298 -0.00009 2.10069 A54 1.92547 0.00007 -0.00033 0.00068 0.00035 1.92582 A55 2.14695 0.00000 0.00016 -0.00016 0.00001 2.14696 A56 2.21071 -0.00007 0.00019 -0.00053 -0.00034 2.21037 A57 1.92706 -0.00007 0.00029 -0.00031 -0.00002 1.92704 A58 2.10186 0.00005 0.00116 -0.00112 0.00003 2.10190 A59 2.25425 0.00002 -0.00145 0.00143 -0.00001 2.25424 A60 2.06600 -0.00007 0.00106 -0.00116 -0.00009 2.06590 A61 2.08196 0.00003 0.00145 -0.00137 0.00008 2.08204 A62 2.13523 0.00004 -0.00252 0.00253 0.00001 2.13524 A63 2.11977 0.00034 0.00162 -0.00092 0.00071 2.12048 A64 2.09541 -0.00028 -0.00210 0.00153 -0.00057 2.09483 A65 2.06800 -0.00006 0.00048 -0.00061 -0.00013 2.06787 A66 1.99637 -0.00001 -0.00175 0.00231 0.00056 1.99693 A67 2.12683 0.00005 0.00105 -0.00119 -0.00015 2.12668 A68 2.15998 -0.00005 0.00070 -0.00112 -0.00042 2.15957 A69 2.11230 0.00004 -0.00022 0.00029 0.00007 2.11237 A70 2.10127 -0.00005 -0.00075 0.00063 -0.00012 2.10115 A71 2.06959 0.00001 0.00096 -0.00091 0.00005 2.06964 A72 2.11220 -0.00003 -0.00132 0.00124 -0.00008 2.11212 A73 2.07986 -0.00011 -0.00269 0.00233 -0.00036 2.07950 A74 2.09113 0.00013 0.00401 -0.00357 0.00044 2.09157 A75 2.09199 0.00014 0.00106 -0.00079 0.00027 2.09225 A76 2.09649 0.00005 0.00142 -0.00120 0.00021 2.09670 A77 2.09470 -0.00018 -0.00247 0.00199 -0.00048 2.09422 A78 2.09188 0.00020 0.00194 -0.00152 0.00043 2.09230 A79 2.09739 -0.00003 0.00047 -0.00047 -0.00000 2.09739 A80 2.09391 -0.00017 -0.00242 0.00199 -0.00043 2.09349 A81 2.09000 -0.00029 -0.00194 0.00139 -0.00055 2.08945 A82 2.09610 0.00013 0.00035 -0.00012 0.00023 2.09633 A83 2.09709 0.00016 0.00159 -0.00127 0.00032 2.09741 A84 3.14156 -0.00002 -0.00050 0.00015 -0.00035 3.14121 A85 3.14142 -0.00002 -0.00052 0.00012 -0.00040 3.14102 D1 0.00976 -0.00003 -0.00138 0.00059 -0.00079 0.00897 D2 3.11053 0.00003 0.00287 -0.00159 0.00127 3.11180 D3 -0.00697 0.00005 0.00190 -0.00116 0.00074 -0.00624 D4 3.13120 0.00001 0.00115 -0.00100 0.00015 3.13135 D5 -2.76000 -0.00026 0.00412 -0.00713 -0.00301 -2.76300 D6 -0.68180 -0.00007 0.00788 -0.01043 -0.00255 -0.68435 D7 1.44515 -0.00014 0.00921 -0.01201 -0.00281 1.44234 D8 3.13901 -0.00007 -0.00265 0.00180 -0.00085 3.13816 D9 -0.00056 -0.00013 -0.00329 0.00160 -0.00168 -0.00224 D10 -1.01561 0.00003 -0.00890 0.01012 0.00122 -1.01439 D11 1.07832 -0.00010 -0.01318 0.01323 0.00005 1.07837 D12 3.12438 0.00001 -0.01023 0.01086 0.00062 3.12501 D13 2.12349 0.00010 -0.00812 0.01036 0.00225 2.12573 D14 -2.06577 -0.00003 -0.01240 0.01347 0.00108 -2.06470 D15 -0.01971 0.00008 -0.00945 0.01110 0.00165 -0.01806 D16 -0.00339 0.00015 0.00346 -0.00161 0.00186 -0.00153 D17 -3.13557 -0.00000 0.00007 -0.00022 -0.00014 -3.13572 D18 3.14048 0.00008 0.00275 -0.00183 0.00092 3.14140 D19 0.00830 -0.00007 -0.00064 -0.00044 -0.00108 0.00722 D20 -0.00967 0.00001 0.00042 0.00018 0.00060 -0.00907 D21 -3.10752 -0.00007 -0.00420 0.00260 -0.00161 -3.10913 D22 0.00421 0.00003 0.00111 -0.00112 -0.00002 0.00419 D23 -3.13381 0.00001 -0.00016 0.00008 -0.00007 -3.13388 D24 0.00437 0.00008 0.00212 -0.00111 0.00100 0.00537 D25 -3.13923 0.00002 -0.00024 0.00038 0.00014 -3.13909 D26 0.00565 -0.00009 -0.00202 0.00085 -0.00116 0.00449 D27 3.13741 0.00007 0.00153 -0.00060 0.00093 3.13834 D28 -0.00636 0.00001 -0.00013 0.00020 0.00006 -0.00629 D29 3.13728 0.00007 0.00228 -0.00133 0.00094 3.13823 D30 -0.92343 -0.00000 0.00601 -0.00366 0.00235 -0.92108 D31 1.26493 0.00003 0.00291 -0.00129 0.00162 1.26655 D32 -2.97749 0.00004 0.00468 -0.00271 0.00197 -2.97552 D33 -2.99039 -0.00004 0.00319 -0.00093 0.00227 -2.98812 D34 -0.80202 -0.00001 0.00009 0.00144 0.00153 -0.80049 D35 1.23874 0.00000 0.00186 0.00002 0.00188 1.24062 D36 1.16442 -0.00003 0.00330 -0.00102 0.00229 1.16671 D37 -2.93040 0.00000 0.00020 0.00136 0.00155 -2.92884 D38 -0.88964 0.00001 0.00197 -0.00006 0.00191 -0.88773 D39 1.14693 -0.00029 -0.01435 -0.00053 -0.01488 1.13205 D40 -0.93996 -0.00014 -0.01206 -0.00178 -0.01384 -0.95380 D41 -3.03489 -0.00014 -0.01149 -0.00241 -0.01389 -3.04878 D42 -3.08897 -0.00014 -0.01031 -0.00422 -0.01453 -3.10350 D43 1.10732 0.00001 -0.00802 -0.00547 -0.01349 1.09383 D44 -0.98760 0.00001 -0.00745 -0.00610 -0.01355 -1.00115 D45 -0.97482 -0.00022 -0.01414 -0.00052 -0.01465 -0.98947 D46 -3.06171 -0.00007 -0.01184 -0.00177 -0.01361 -3.07532 D47 1.12654 -0.00007 -0.01127 -0.00239 -0.01367 1.11288 D48 -3.11280 0.00015 0.00683 0.00588 0.01271 -3.10009 D49 0.03688 0.00015 0.01084 0.00225 0.01309 0.04997 D50 1.11610 0.00013 0.00766 0.00497 0.01263 1.12873 D51 -2.01741 0.00013 0.01166 0.00134 0.01301 -2.00439 D52 -1.00419 0.00003 0.00753 0.00486 0.01238 -0.99180 D53 2.14550 0.00003 0.01153 0.00123 0.01276 2.15826 D54 1.12801 -0.00004 0.00485 -0.00569 -0.00085 1.12716 D55 -0.98236 0.00001 0.00638 -0.00686 -0.00049 -0.98285 D56 -3.06339 -0.00004 0.00424 -0.00513 -0.00089 -3.06428 D57 -1.09349 0.00003 0.00738 -0.00724 0.00013 -1.09335 D58 3.07933 0.00008 0.00891 -0.00841 0.00050 3.07982 D59 0.99830 0.00003 0.00677 -0.00668 0.00009 0.99839 D60 -3.12203 -0.00003 0.00498 -0.00546 -0.00048 -3.12251 D61 1.05078 0.00002 0.00651 -0.00663 -0.00011 1.05067 D62 -1.03025 -0.00003 0.00438 -0.00490 -0.00052 -1.03077 D63 1.92567 0.00003 0.00093 -0.00234 -0.00141 1.92426 D64 -1.26249 0.00011 0.00579 -0.00485 0.00095 -1.26155 D65 -2.15394 -0.00012 -0.00325 0.00080 -0.00244 -2.15638 D66 0.94109 -0.00005 0.00162 -0.00171 -0.00009 0.94100 D67 -0.10961 -0.00006 -0.00028 -0.00152 -0.00180 -0.11141 D68 2.98542 0.00002 0.00458 -0.00403 0.00056 2.98597 D69 0.00636 0.00006 0.00275 -0.00182 0.00092 0.00728 D70 -3.13578 -0.00000 0.00271 -0.00254 0.00016 -3.13562 D71 3.14023 0.00006 -0.00109 0.00165 0.00056 3.14079 D72 -0.00191 -0.00000 -0.00113 0.00093 -0.00020 -0.00211 D73 3.13597 -0.00001 -0.00297 0.00276 -0.00022 3.13575 D74 0.00334 0.00002 -0.00379 0.00396 0.00017 0.00351 D75 0.00188 -0.00000 0.00074 -0.00060 0.00014 0.00202 D76 -3.13074 0.00002 -0.00008 0.00060 0.00052 -3.13022 D77 -3.14123 -0.00006 0.00069 -0.00130 -0.00061 3.14135 D78 0.00116 -0.00005 0.00072 -0.00127 -0.00055 0.00061 D79 0.00090 0.00001 0.00073 -0.00060 0.00013 0.00103 D80 -3.13990 0.00001 0.00076 -0.00058 0.00019 -3.13971 D81 -0.00089 0.00001 0.00000 -0.00002 -0.00002 -0.00091 D82 -3.13974 0.00000 -0.00107 0.00104 -0.00003 -3.13977 D83 3.13165 -0.00002 0.00079 -0.00119 -0.00041 3.13124 D84 -0.00719 -0.00002 -0.00029 -0.00013 -0.00042 -0.00762 D85 0.00328 -0.00005 -0.00211 0.00152 -0.00058 0.00270 D86 -3.13451 -0.00001 -0.00128 0.00135 0.00007 -3.13443 D87 3.14102 -0.00003 -0.00076 0.00023 -0.00052 3.14050 D88 0.00323 0.00001 0.00006 0.00006 0.00013 0.00336 D89 -3.02595 -0.00001 0.00399 -0.00464 -0.00065 -3.02660 D90 0.11671 -0.00001 0.00453 -0.00527 -0.00074 0.11597 D91 0.11967 -0.00003 0.00258 -0.00329 -0.00071 0.11896 D92 -3.02085 -0.00003 0.00312 -0.00391 -0.00079 -3.02165 D93 -3.14158 0.00000 0.00032 -0.00037 -0.00006 3.14155 D94 0.00023 -0.00000 0.00010 -0.00009 0.00001 0.00024 D95 -0.00079 -0.00001 0.00029 -0.00040 -0.00012 -0.00090 D96 3.14102 -0.00001 0.00007 -0.00012 -0.00005 3.14097 D97 3.14158 -0.00001 -0.00067 0.00067 0.00000 3.14159 D98 -0.00023 -0.00000 -0.00045 0.00039 -0.00006 -0.00029 D99 -0.00273 -0.00000 0.00040 -0.00038 0.00002 -0.00271 D100 3.13865 0.00000 0.00062 -0.00067 -0.00004 3.13860 D101 -3.13586 0.00000 0.00075 -0.00077 -0.00003 -3.13589 D102 0.01271 0.00000 0.00165 -0.00157 0.00008 0.01279 D103 0.00468 0.00000 0.00022 -0.00016 0.00006 0.00473 D104 -3.12994 0.00000 0.00112 -0.00096 0.00016 -3.12978 D105 3.13699 -0.00000 -0.00086 0.00086 0.00000 3.13699 D106 -0.00303 -0.00000 -0.00141 0.00139 -0.00002 -0.00305 D107 -0.00357 -0.00000 -0.00034 0.00026 -0.00008 -0.00365 D108 3.13960 -0.00000 -0.00089 0.00079 -0.00011 3.13950 D109 -0.00268 -0.00000 0.00008 -0.00009 -0.00002 -0.00269 D110 -3.14041 0.00000 0.00027 -0.00022 0.00004 -3.14037 D111 3.13206 -0.00000 -0.00082 0.00070 -0.00012 3.13194 D112 -0.00568 -0.00000 -0.00063 0.00057 -0.00006 -0.00573 D113 0.00047 0.00000 0.00017 -0.00010 0.00007 0.00054 D114 -3.13977 -0.00000 0.00010 -0.00014 -0.00004 -3.13981 D115 3.14048 0.00000 0.00072 -0.00063 0.00009 3.14057 D116 0.00024 -0.00000 0.00065 -0.00067 -0.00002 0.00022 D117 -0.00052 0.00000 -0.00025 0.00025 0.00000 -0.00052 D118 -3.14156 0.00000 -0.00015 0.00024 0.00009 -3.14147 D119 3.13723 -0.00000 -0.00043 0.00037 -0.00006 3.13717 D120 -0.00382 0.00000 -0.00033 0.00037 0.00004 -0.00379 D121 0.00161 -0.00000 0.00013 -0.00015 -0.00003 0.00158 D122 -3.14053 -0.00000 0.00003 -0.00015 -0.00012 -3.14065 D123 -3.14133 0.00000 0.00020 -0.00011 0.00008 -3.14125 D124 -0.00029 0.00000 0.00010 -0.00011 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.100406 0.001800 NO RMS Displacement 0.013952 0.001200 NO Predicted change in Energy=-2.501338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751910 -1.703097 2.556409 2 9 0 -3.585082 -1.138080 1.758029 3 9 0 -7.066519 -1.208369 -1.386511 4 8 0 -0.925817 0.292008 -1.307629 5 7 0 -2.133212 2.082666 0.700110 6 7 0 1.559705 -1.010789 0.218230 7 7 0 -1.801691 2.806407 -0.403990 8 7 0 -3.441099 3.842514 0.746132 9 7 0 8.711697 0.930492 -1.609751 10 6 0 -1.592235 -0.206591 -0.158404 11 6 0 -0.889376 -1.556492 0.238269 12 6 0 -1.453117 0.825324 0.995082 13 6 0 -3.079176 -0.476221 -0.476172 14 6 0 -0.812375 -2.530332 -0.951301 15 6 0 0.482316 -1.368395 0.846696 16 6 0 -3.996923 -0.926140 0.474083 17 6 0 -3.582290 -0.285308 -1.768050 18 6 0 2.667503 -0.965804 1.045650 19 6 0 -5.331801 -1.179472 0.205143 20 6 0 -4.915404 -0.524784 -2.092830 21 6 0 -3.112279 2.718585 1.368803 22 6 0 2.414780 -1.308645 2.350578 23 6 0 -5.763660 -0.968462 -1.093423 24 6 0 3.971699 -0.566787 0.486736 25 6 0 -2.615718 3.847862 -0.332664 26 6 0 5.150087 -0.636454 1.250027 27 6 0 4.057134 -0.102915 -0.836627 28 6 0 6.370080 -0.252515 0.717027 29 6 0 5.272869 0.283042 -1.381610 30 6 0 6.440297 0.211755 -0.606768 31 6 0 7.694829 0.608527 -1.161068 32 1 0 -1.514742 -2.009707 1.008754 33 1 0 -0.395136 1.041170 1.145486 34 1 0 -1.870001 0.442451 1.923671 35 1 0 -0.180030 -2.128051 -1.741788 36 1 0 -1.806378 -2.721900 -1.358929 37 1 0 -0.391512 -3.481720 -0.619706 38 1 0 -1.092417 1.250338 -1.365965 39 1 0 -2.902725 0.052443 -2.538117 40 1 0 -6.001265 -1.525924 0.981041 41 1 0 -5.286634 -0.373173 -3.098111 42 1 0 -3.540262 2.340645 2.284149 43 1 0 3.093136 -1.348420 3.187699 44 1 0 -2.608277 4.628605 -1.077753 45 1 0 5.121535 -0.999544 2.269375 46 1 0 3.157570 -0.046792 -1.434176 47 1 0 7.268873 -0.313225 1.317629 48 1 0 5.322730 0.640088 -2.402686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445914 0.000000 3 F 8.770360 4.691853 0.000000 4 O 4.661116 4.302917 6.321833 0.000000 5 N 5.108990 3.687861 6.286686 2.948775 0.000000 6 N 2.568834 5.371779 8.776444 3.194267 4.841415 7 N 5.968289 4.838779 6.693443 2.811747 1.361155 8 N 7.184166 5.084386 6.572918 4.811514 2.193115 9 N 9.362206 12.916335 15.924091 9.663365 11.147871 10 C 3.886484 2.917504 5.699087 1.418954 2.504076 11 C 2.844132 3.122750 6.396733 2.409996 3.873486 12 C 3.700379 2.997051 6.427921 2.421765 1.459605 13 C 5.037757 2.384460 4.154956 2.432787 2.970924 14 C 3.928783 4.119070 6.407130 2.847006 5.074595 15 C 1.762903 4.174602 7.873864 3.062824 4.332701 16 C 5.243201 1.364936 3.600539 3.753674 3.546465 17 C 6.284614 3.627736 3.624564 2.757196 3.714693 18 C 2.548626 6.295393 10.036206 4.475708 5.697318 19 C 6.543254 2.337562 2.354452 4.885328 4.595379 20 C 7.424439 4.120073 2.365051 4.147348 4.726511 21 C 5.991130 3.904984 6.216811 4.222816 1.345405 22 C 1.721365 6.031463 10.191709 5.206165 5.908406 23 C 7.504240 3.592458 1.356797 5.003938 5.070137 24 C 3.992717 7.684236 11.214407 5.286108 6.658458 25 C 7.106392 5.492748 6.818042 4.055912 2.101274 26 C 4.710448 8.764295 12.510950 6.657346 7.793745 27 C 4.999779 8.136785 11.191964 5.020718 6.742307 28 C 6.086982 10.048540 13.633808 7.591170 8.818125 29 C 6.315997 9.504747 12.429192 6.199134 7.900775 30 C 6.784549 10.388577 13.603633 7.399816 8.872051 31 C 8.207763 11.781687 14.874452 8.627700 10.110760 32 H 2.761695 2.368006 6.099316 3.318185 4.150335 33 H 3.292024 3.911533 7.481897 2.619282 2.074604 34 H 3.446470 2.338165 6.378582 3.369780 2.063174 35 H 4.418552 4.982283 6.956706 2.569315 5.244800 36 H 4.786718 3.922716 5.473630 3.140329 5.237396 37 H 3.815577 4.620083 7.093083 3.872951 5.978112 38 H 5.244935 4.655884 6.460306 0.974451 2.458595 39 H 6.510951 4.509969 4.500335 2.340867 3.898726 40 H 6.936754 2.567504 2.615513 5.856882 5.297422 41 H 8.378921 5.202160 2.606745 4.760779 5.513774 42 H 5.903281 3.518571 6.205138 4.892147 2.134367 43 H 2.450645 6.832773 11.142782 6.249077 6.728682 44 H 8.036694 6.500036 7.351293 4.657208 3.141383 45 H 4.435200 8.722720 12.726263 7.143775 8.037037 46 H 4.945232 7.539524 10.289972 4.099372 6.089510 47 H 6.777693 10.894157 14.615646 8.626194 9.722182 48 H 7.139716 9.991123 12.567533 6.353318 8.203624 6 7 8 9 10 6 N 0.000000 7 N 5.124171 0.000000 8 N 6.988653 2.254763 0.000000 9 N 7.632895 10.747291 12.716938 0.000000 10 C 3.274646 3.030238 4.542217 10.467587 0.000000 11 C 2.509221 4.503299 5.993203 10.088651 1.572766 12 C 3.612742 2.450224 3.621807 10.493792 1.553941 13 C 4.720929 3.523184 4.502942 11.928476 1.544238 14 C 3.050176 5.455188 7.099622 10.154743 2.576168 15 C 1.297543 4.920353 6.523563 8.890541 2.581429 16 C 5.563158 4.418366 4.808639 13.011474 2.588496 17 C 5.559832 3.819672 4.835283 12.354973 2.560757 18 C 1.383425 6.025341 7.779759 6.868725 4.491271 19 C 6.893582 5.359100 5.393308 14.316621 3.881111 20 C 6.892331 4.862533 5.413554 13.713099 3.858329 21 C 6.087649 2.206388 1.326295 12.323777 3.633118 22 C 2.316632 6.503840 7.962412 7.768469 4.854450 23 C 7.440019 5.515628 5.650110 14.608511 4.342291 24 C 2.467174 6.745655 8.628951 5.394876 5.612780 25 C 6.429940 1.323765 1.358338 11.766577 4.185268 26 C 3.754408 7.931979 9.701729 4.828946 6.901258 27 C 2.859040 6.555697 8.619457 4.830177 5.690879 28 C 4.895252 8.797246 10.631526 3.506647 8.010428 29 C 4.245124 7.574465 9.650407 3.506676 6.990395 30 C 5.098570 8.643131 10.613893 2.584921 8.055905 31 C 6.493412 9.776899 11.751808 1.157151 9.376530 32 H 3.327910 5.027239 6.166710 10.958166 2.149300 33 H 2.981902 2.737761 4.157512 9.515146 2.165659 34 H 4.096745 3.318277 3.926242 11.166719 2.198510 35 H 2.848969 5.363615 7.243754 9.403985 2.862418 36 H 4.092168 5.610180 7.084852 11.137000 2.795335 37 H 3.258050 6.447921 8.050460 10.164459 3.518666 38 H 3.828330 1.962095 4.086152 9.812359 1.957207 39 H 5.351746 3.653915 5.043884 11.684505 2.729014 40 H 7.616792 6.190624 5.952290 15.139929 4.741152 41 H 7.633939 5.432573 5.996351 14.137469 4.724216 42 H 6.442810 3.235067 2.151962 12.932962 4.031041 43 H 3.359041 7.356776 8.695014 7.731572 5.869657 44 H 7.131227 2.103554 2.153622 11.920607 5.025600 45 H 4.110226 8.340456 9.954120 5.626893 7.183146 46 H 2.492570 5.813459 7.963848 5.642184 4.920749 47 H 5.855756 9.745317 11.502186 3.492582 8.983834 48 H 4.873905 7.710065 9.847603 3.492589 7.319181 11 12 13 14 15 11 C 0.000000 12 C 2.561956 0.000000 13 C 2.544137 2.550034 0.000000 14 C 1.539276 3.931842 3.095724 0.000000 15 C 1.512317 2.929219 3.902586 2.501822 0.000000 16 C 3.179591 3.132094 1.395589 3.840117 4.516416 17 C 3.590684 3.660844 1.399472 3.657819 4.952878 18 C 3.694884 4.493352 5.964893 4.306403 2.230853 19 C 4.458518 4.437049 2.456231 4.856686 5.852456 20 C 4.765222 4.831710 2.446973 4.707458 6.203860 21 C 4.949311 2.544979 3.689419 6.182521 5.467825 22 C 3.929469 4.620803 6.234340 4.775924 2.449418 23 C 5.087025 5.114714 2.798170 5.193733 6.552574 24 C 4.967021 5.623612 7.116897 5.367570 3.598324 25 C 5.702040 3.500040 4.351216 6.657035 6.180456 26 C 6.192353 6.767872 8.409887 6.632011 4.741993 27 C 5.266522 5.880447 7.155152 5.442207 4.149017 28 C 7.391162 7.901991 9.526920 7.717475 5.993978 29 C 6.631829 7.154133 8.435221 6.717919 5.535521 30 C 7.587153 8.077647 9.545194 7.761378 6.333006 31 C 8.962925 9.401112 10.850113 9.070223 7.743364 32 H 1.090932 2.835734 2.646513 2.146203 2.103755 33 H 2.795561 1.090199 3.483722 4.162478 2.581705 34 H 2.792486 1.087503 2.839949 4.268662 3.157916 35 H 2.179559 4.222989 3.568665 1.089293 2.777774 36 H 2.179475 4.271880 2.728067 1.091284 3.454689 37 H 2.165755 4.720718 4.034497 1.091889 2.716626 38 H 3.239303 2.425960 2.778480 3.813638 3.772719 39 H 3.788214 3.896434 2.135939 3.682156 4.993420 40 H 5.165661 5.119982 3.429862 5.627377 6.486886 41 H 5.645135 5.734673 3.429002 5.411203 7.059232 42 H 5.138142 2.883413 3.970732 6.452591 5.657242 43 H 4.960124 5.495557 7.230637 5.812164 3.506718 44 H 6.553011 4.482854 5.161676 7.381844 7.015645 45 H 6.369194 6.941183 8.663922 6.922958 4.866458 46 H 4.631850 5.283967 6.324490 4.707610 3.755794 47 H 8.322725 8.801900 10.503637 8.681599 6.884222 48 H 7.098582 7.582298 8.691929 7.056741 6.166206 16 17 18 19 20 16 C 0.000000 17 C 2.368490 0.000000 18 C 6.689008 6.887663 0.000000 19 C 1.385065 2.784567 8.046177 0.000000 20 C 2.755673 1.392847 8.218579 2.425424 0.000000 21 C 3.855793 4.368539 6.861853 4.634138 5.074801 22 C 6.691598 7.346779 1.372678 8.039222 8.607550 23 C 2.362250 2.383316 8.698284 1.384667 1.383908 24 C 7.976730 7.888348 1.473949 9.327903 9.254000 25 C 5.034844 4.480814 7.278980 5.739376 5.244690 26 C 9.184432 9.245891 2.512661 10.547825 10.606662 27 C 8.201432 7.698157 2.493716 9.507700 9.069865 28 C 10.391705 10.257990 3.784951 11.749693 11.633210 29 C 9.530727 8.881790 3.773479 10.822003 10.244966 30 C 10.554553 10.101876 4.283819 11.881793 11.476185 31 C 11.904872 11.328759 5.711579 13.219552 12.695297 32 H 2.760654 3.867679 4.310716 3.988109 4.836250 33 H 4.158600 4.517321 3.663014 5.494192 5.776826 34 H 2.915157 4.134051 4.831465 4.191423 5.132475 35 H 4.574204 3.869336 4.150792 5.588478 5.011732 36 H 3.373896 3.042733 5.374149 4.153795 3.877109 37 H 4.552620 4.660130 4.296606 5.512456 5.601711 38 H 4.069273 2.952855 4.986398 5.132712 4.277222 39 H 3.350856 1.081150 6.701318 3.865682 2.140642 40 H 2.152705 3.866274 8.687086 1.081771 3.410287 41 H 3.837929 2.163694 8.988340 3.400537 1.082307 42 H 3.762547 4.828843 7.141627 4.463530 5.409219 43 H 7.603352 8.381585 2.217190 8.938889 9.628036 44 H 5.932261 5.056852 7.977475 6.541954 5.736779 45 H 9.293801 9.621201 2.742428 10.656719 10.954194 46 H 7.456639 6.752338 2.689663 8.720077 8.113890 47 H 11.313946 11.281397 4.655366 12.679313 12.654351 48 H 9.878502 8.975439 4.638980 11.118930 10.308847 21 22 23 24 25 21 C 0.000000 22 C 6.908751 0.000000 23 C 5.165916 8.880526 0.000000 24 C 7.858400 2.539342 9.870939 0.000000 25 C 2.101625 7.687344 5.803901 7.972114 0.000000 26 C 8.918356 3.024063 11.167446 1.405726 9.106137 27 C 8.014066 3.782775 9.862206 1.404908 7.771073 28 C 9.958282 4.407754 12.288936 2.429822 9.932750 29 C 9.154635 4.963000 11.110998 2.430220 8.719979 30 C 10.071682 5.221331 12.270546 2.809957 9.762572 31 C 11.298061 6.624660 13.550734 4.237726 10.839139 32 H 5.003848 4.211072 4.853518 5.696977 6.109227 33 H 3.201008 3.856100 6.154054 4.699864 3.872135 34 H 2.651776 4.648434 5.123876 6.099902 4.152586 35 H 6.462487 4.914461 5.739507 4.963942 6.605282 36 H 6.224530 5.794472 4.336487 6.437170 6.698510 37 H 7.056949 4.628188 5.949861 5.362710 7.665003 38 H 3.703315 5.715025 5.178597 5.690317 3.183597 39 H 4.734580 7.350358 3.363678 7.535973 4.399045 40 H 5.149025 8.529517 2.161162 10.031166 6.485779 41 H 5.851505 9.480248 2.144924 9.930022 5.709521 42 H 1.078827 6.984573 5.225101 8.253085 3.158195 43 H 7.639115 1.078202 9.844552 2.945849 8.484416 44 H 3.144492 8.499146 6.425251 8.528528 1.079247 45 H 9.079163 2.725556 11.392841 2.164995 9.493842 46 H 7.403715 4.058124 8.975184 2.150140 7.050710 47 H 10.814934 5.061626 13.269868 3.409697 10.850956 48 H 9.470673 5.903156 11.278725 3.410365 8.808732 26 27 28 29 30 26 C 0.000000 27 C 2.415230 0.000000 28 C 1.385598 2.790330 0.000000 29 C 2.790352 1.387076 2.427956 0.000000 30 C 2.414910 2.414812 1.404604 1.402979 0.000000 31 C 3.720090 3.720784 2.454301 2.453665 1.427770 32 H 6.809110 6.171474 8.083517 7.552629 8.415905 33 H 5.794381 5.006038 6.901112 6.251980 7.105032 34 H 7.134386 6.561067 8.356908 7.872159 8.690075 35 H 6.291738 4.782683 7.243435 5.973040 7.112784 36 H 7.716744 6.443031 8.789876 7.690639 8.785199 37 H 6.503904 5.590513 7.611423 6.843914 7.766309 38 H 7.026539 5.350642 7.892166 6.438382 7.641781 39 H 8.925940 7.166509 9.832288 8.260208 9.541884 40 H 11.190003 10.319897 12.439512 11.660214 12.662272 41 H 11.309322 9.617346 12.265758 10.718213 12.002910 42 H 9.244171 8.569169 10.363168 9.764364 10.606656 43 H 2.914192 4.321548 4.247775 5.318975 5.294867 44 H 9.660829 8.177599 10.375811 9.004926 10.080033 45 H 1.082460 3.403548 2.127604 3.872676 3.388005 46 H 3.394521 1.081402 3.871721 2.141505 3.395254 47 H 2.144365 3.873024 1.082698 3.409612 2.159964 48 H 3.873200 2.146235 3.409735 1.082849 2.158181 31 32 33 34 35 31 C 0.000000 32 H 9.817305 0.000000 33 H 8.423474 3.252700 0.000000 34 H 10.051327 2.641280 1.771797 0.000000 35 H 8.357003 3.059565 4.292620 4.785298 0.000000 36 H 10.069947 2.489617 4.735440 4.559894 1.773202 37 H 9.078112 2.465837 4.855147 4.904469 1.770936 38 H 8.813036 4.055310 2.614830 3.475489 3.519546 39 H 10.701106 4.331195 4.564484 4.596322 3.577955 40 H 14.025959 4.512616 6.168119 4.672301 6.454699 41 H 13.161848 5.811346 6.628366 6.128370 5.567460 42 H 11.878428 4.965373 3.588455 2.553989 6.889745 43 H 6.626990 5.139809 4.695617 5.425653 5.968357 44 H 11.059926 7.043899 4.765551 5.203603 7.210390 45 H 4.579921 6.830063 5.988431 7.147058 6.743111 46 H 4.592467 5.625961 4.523277 6.065556 3.945357 47 H 2.678619 8.951276 7.784668 9.190068 8.254682 48 H 2.677585 8.087667 6.741245 8.395940 6.195139 36 37 38 39 40 36 H 0.000000 37 H 1.767943 0.000000 38 H 4.035897 4.841544 0.000000 39 H 3.207716 4.740971 2.467004 0.000000 40 H 4.950041 6.152793 6.108425 4.947390 0.000000 41 H 4.544608 6.306170 4.819500 2.485510 4.298723 42 H 6.473619 7.228205 4.528140 5.375553 4.764975 43 H 6.823746 5.584807 6.708818 8.408194 9.359967 44 H 7.399461 8.420287 3.713971 4.812548 7.323198 45 H 8.007938 6.700871 7.542603 9.413151 11.209530 46 H 5.639383 5.005804 4.444050 6.160821 9.586729 47 H 9.763496 8.513174 8.919505 10.884020 13.329685 48 H 7.950885 7.267798 6.526968 8.247532 12.015577 41 42 43 44 45 41 H 0.000000 42 H 6.275616 0.000000 43 H 10.520601 7.643793 0.000000 44 H 6.022726 4.172019 9.296506 0.000000 45 H 11.727413 9.283524 2.253761 10.130613 0.000000 46 H 8.612768 8.024136 4.802095 7.431780 4.298975 47 H 13.309512 11.172045 4.691010 11.301222 2.447022 48 H 10.680305 10.169117 6.338585 8.975777 4.955504 46 47 48 46 H 0.000000 47 H 4.954415 0.000000 48 H 2.469359 4.305463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702109 0.0616626 0.0586235 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9385458379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000213 0.000818 0.000828 Rot= 1.000000 -0.000050 -0.000070 0.000003 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3158 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2946 1159. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82530363 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112594 0.000033134 -0.000186993 2 9 0.000086791 -0.000096490 -0.000098963 3 9 -0.000139649 -0.000022841 -0.000002766 4 8 0.000090141 -0.000319229 -0.000020362 5 7 -0.000204383 -0.000239898 0.000098177 6 7 0.000132573 -0.000040979 0.000089616 7 7 -0.000235468 0.000250644 0.000191211 8 7 0.000235446 -0.000090891 -0.000221315 9 7 -0.000202352 -0.000061352 0.000082693 10 6 0.000008149 -0.000039777 0.000149891 11 6 -0.000071527 0.000142861 -0.000262534 12 6 0.000119018 0.000055970 0.000023098 13 6 0.000072761 0.000156904 -0.000280519 14 6 -0.000006247 0.000018372 0.000034342 15 6 0.000091780 -0.000117380 0.000214198 16 6 0.000081472 -0.000045746 0.000214188 17 6 0.000174391 -0.000065226 0.000138611 18 6 -0.000096190 0.000122087 -0.000121960 19 6 -0.000123854 -0.000002451 -0.000071480 20 6 -0.000206429 -0.000070024 0.000022267 21 6 0.000287993 -0.000002732 0.000053194 22 6 0.000049888 -0.000068542 0.000085515 23 6 0.000273490 0.000057941 -0.000015396 24 6 0.000045728 0.000004466 -0.000081158 25 6 -0.000204902 0.000286561 -0.000133792 26 6 -0.000039693 0.000066558 -0.000137568 27 6 -0.000087047 -0.000075937 0.000139331 28 6 -0.000155568 0.000007291 -0.000111765 29 6 0.000097816 -0.000046414 0.000193999 30 6 -0.000003073 0.000000265 -0.000011819 31 6 0.000337335 0.000105478 -0.000132524 32 1 -0.000124257 -0.000128190 0.000126039 33 1 -0.000028734 0.000031762 -0.000015380 34 1 -0.000006876 -0.000021229 -0.000012018 35 1 -0.000030145 0.000034739 0.000083703 36 1 -0.000080712 0.000022649 -0.000018673 37 1 0.000005293 -0.000032312 -0.000008654 38 1 -0.000047508 0.000171700 -0.000041792 39 1 0.000079898 0.000036255 0.000007844 40 1 0.000010213 0.000006548 -0.000017369 41 1 0.000009998 0.000005140 0.000037036 42 1 -0.000056711 -0.000050053 0.000022552 43 1 0.000010768 -0.000004705 -0.000025354 44 1 -0.000013184 0.000046270 -0.000012391 45 1 -0.000019622 -0.000026374 0.000054270 46 1 -0.000069436 -0.000017799 0.000015479 47 1 0.000036604 0.000017921 -0.000036357 48 1 0.000028617 0.000005052 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337335 RMS 0.000116118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438286 RMS 0.000092276 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= -8.63D-06 DEPred=-2.50D-05 R= 3.45D-01 Trust test= 3.45D-01 RLast= 5.36D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00278 0.00613 0.00702 0.00829 Eigenvalues --- 0.00907 0.01100 0.01178 0.01453 0.01578 Eigenvalues --- 0.01596 0.01670 0.01696 0.01702 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02267 Eigenvalues --- 0.02279 0.02284 0.02289 0.02346 0.02442 Eigenvalues --- 0.02483 0.02528 0.02909 0.03632 0.04743 Eigenvalues --- 0.04827 0.04994 0.05432 0.05464 0.05620 Eigenvalues --- 0.05848 0.06603 0.07124 0.09371 0.12875 Eigenvalues --- 0.14277 0.15799 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16025 0.16057 0.16872 Eigenvalues --- 0.17213 0.18366 0.19261 0.21782 0.22028 Eigenvalues --- 0.22132 0.22549 0.22794 0.23354 0.23648 Eigenvalues --- 0.23956 0.24062 0.24423 0.24735 0.24910 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25413 0.26741 0.27217 0.28040 0.28592 Eigenvalues --- 0.28801 0.30942 0.31805 0.32615 0.34464 Eigenvalues --- 0.34572 0.34676 0.34782 0.35027 0.35171 Eigenvalues --- 0.35228 0.35575 0.35616 0.35636 0.35707 Eigenvalues --- 0.35745 0.35791 0.35804 0.36077 0.36175 Eigenvalues --- 0.36237 0.38041 0.40513 0.41378 0.41693 Eigenvalues --- 0.42180 0.42704 0.43213 0.44526 0.45064 Eigenvalues --- 0.45955 0.46400 0.46693 0.47020 0.47234 Eigenvalues --- 0.47532 0.47881 0.48196 0.48474 0.50324 Eigenvalues --- 0.51140 0.52358 0.52961 0.53828 0.58160 Eigenvalues --- 0.61016 0.65217 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.87429835D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56522 0.44182 -0.02058 -0.00697 0.02051 Iteration 1 RMS(Cart)= 0.00766556 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33140 -0.00017 0.00021 -0.00104 -0.00083 3.33058 R2 3.25291 0.00008 0.00003 0.00021 0.00024 3.25314 R3 2.57936 -0.00005 0.00007 -0.00023 -0.00016 2.57919 R4 2.56397 0.00014 -0.00019 0.00065 0.00046 2.56443 R5 2.68143 0.00002 -0.00011 0.00014 0.00004 2.68147 R6 1.84145 0.00018 0.00003 0.00012 0.00015 1.84159 R7 2.57221 0.00022 -0.00001 0.00008 0.00007 2.57229 R8 2.75825 0.00027 -0.00001 0.00044 0.00043 2.75869 R9 2.54245 -0.00015 0.00012 -0.00039 -0.00026 2.54218 R10 2.45200 -0.00003 -0.00006 0.00002 -0.00004 2.45197 R11 2.61430 -0.00017 0.00006 -0.00066 -0.00059 2.61370 R12 2.50155 0.00007 0.00000 0.00018 0.00018 2.50174 R13 2.50633 0.00015 -0.00008 0.00012 0.00003 2.50637 R14 2.56689 -0.00024 0.00001 -0.00047 -0.00046 2.56643 R15 2.18670 -0.00023 0.00001 -0.00021 -0.00020 2.18649 R16 2.97210 -0.00008 0.00025 -0.00142 -0.00118 2.97092 R17 2.93652 0.00015 0.00014 -0.00036 -0.00021 2.93631 R18 2.91819 -0.00029 0.00026 -0.00163 -0.00137 2.91682 R19 2.90881 -0.00011 0.00008 -0.00057 -0.00049 2.90832 R20 2.85787 0.00005 -0.00002 0.00000 -0.00001 2.85785 R21 2.06156 0.00021 -0.00005 0.00069 0.00064 2.06220 R22 2.06018 -0.00002 -0.00000 0.00001 0.00001 2.06019 R23 2.05508 -0.00000 -0.00008 0.00037 0.00029 2.05537 R24 2.63728 -0.00001 0.00004 -0.00021 -0.00016 2.63712 R25 2.64462 -0.00021 0.00010 -0.00070 -0.00061 2.64401 R26 2.05846 -0.00007 0.00001 -0.00015 -0.00014 2.05833 R27 2.06223 0.00008 -0.00004 0.00030 0.00025 2.06248 R28 2.06337 0.00003 -0.00002 0.00014 0.00013 2.06350 R29 2.61739 0.00006 -0.00004 0.00025 0.00021 2.61760 R30 2.63210 0.00012 -0.00007 0.00043 0.00036 2.63246 R31 2.04308 0.00006 -0.00002 0.00019 0.00017 2.04325 R32 2.59399 0.00006 -0.00005 0.00032 0.00027 2.59426 R33 2.78536 -0.00003 0.00004 -0.00025 -0.00021 2.78515 R34 2.61664 -0.00004 0.00004 -0.00021 -0.00017 2.61647 R35 2.04425 -0.00002 0.00001 -0.00011 -0.00010 2.04415 R36 2.61521 -0.00008 0.00004 -0.00026 -0.00022 2.61499 R37 2.04526 -0.00004 0.00003 -0.00019 -0.00016 2.04510 R38 2.03869 0.00006 -0.00001 0.00016 0.00014 2.03883 R39 2.03751 -0.00001 0.00001 -0.00010 -0.00009 2.03742 R40 2.65644 -0.00010 0.00001 -0.00027 -0.00026 2.65618 R41 2.65489 -0.00020 0.00011 -0.00087 -0.00077 2.65412 R42 2.03948 0.00004 -0.00002 0.00009 0.00007 2.03955 R43 2.61840 0.00002 -0.00002 0.00018 0.00016 2.61856 R44 2.04555 0.00006 -0.00001 0.00018 0.00017 2.04572 R45 2.62119 0.00011 -0.00006 0.00043 0.00037 2.62156 R46 2.04355 0.00005 -0.00003 0.00028 0.00025 2.04380 R47 2.65432 -0.00011 0.00005 -0.00045 -0.00040 2.65391 R48 2.04600 0.00001 0.00001 0.00000 0.00001 2.04601 R49 2.65125 -0.00010 0.00003 -0.00032 -0.00029 2.65096 R50 2.04629 -0.00000 0.00002 -0.00007 -0.00005 2.04624 R51 2.69809 0.00015 -0.00004 0.00055 0.00050 2.69860 A1 1.55905 0.00000 -0.00003 -0.00003 -0.00005 1.55900 A2 1.88995 0.00003 0.00032 -0.00103 -0.00071 1.88924 A3 2.10420 0.00044 0.00009 0.00077 0.00086 2.10506 A4 1.90612 -0.00026 -0.00002 -0.00058 -0.00060 1.90552 A5 2.27286 -0.00017 -0.00007 -0.00019 -0.00026 2.27260 A6 1.96511 0.00006 0.00004 -0.00004 0.00000 1.96511 A7 1.79757 0.00028 -0.00002 0.00035 0.00033 1.79791 A8 1.79831 0.00020 -0.00001 -0.00015 -0.00016 1.79814 A9 1.87128 0.00002 -0.00019 0.00033 0.00014 1.87141 A10 1.90266 -0.00002 0.00007 0.00040 0.00047 1.90313 A11 1.92508 0.00002 0.00013 -0.00034 -0.00021 1.92488 A12 1.92063 0.00019 -0.00017 0.00138 0.00121 1.92184 A13 1.90959 -0.00027 0.00006 -0.00158 -0.00152 1.90807 A14 1.93360 0.00006 0.00009 -0.00016 -0.00007 1.93353 A15 1.95029 -0.00016 0.00011 -0.00107 -0.00096 1.94933 A16 1.98237 0.00013 0.00003 0.00018 0.00020 1.98258 A17 1.85305 0.00002 -0.00008 0.00044 0.00035 1.85341 A18 1.92221 0.00005 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-0.00002 -0.00006 -0.00009 2.14687 A56 2.21037 -0.00003 0.00001 -0.00044 -0.00043 2.20994 A57 1.92704 -0.00006 0.00003 -0.00020 -0.00017 1.92687 A58 2.10190 0.00005 0.00000 0.00012 0.00012 2.10202 A59 2.25424 0.00001 -0.00004 0.00008 0.00004 2.25428 A60 2.06590 -0.00006 0.00007 -0.00039 -0.00032 2.06558 A61 2.08204 0.00001 0.00003 -0.00002 0.00001 2.08206 A62 2.13524 0.00005 -0.00010 0.00041 0.00030 2.13554 A63 2.12048 0.00013 -0.00012 0.00112 0.00100 2.12148 A64 2.09483 -0.00010 0.00007 -0.00082 -0.00075 2.09408 A65 2.06787 -0.00003 0.00005 -0.00029 -0.00025 2.06762 A66 1.99693 -0.00028 0.00004 -0.00016 -0.00012 1.99681 A67 2.12668 0.00016 -0.00005 0.00034 0.00029 2.12697 A68 2.15957 0.00012 0.00001 -0.00018 -0.00017 2.15940 A69 2.11237 0.00002 -0.00002 0.00015 0.00012 2.11249 A70 2.10115 -0.00003 0.00001 -0.00020 -0.00019 2.10097 A71 2.06964 0.00001 0.00001 0.00005 0.00006 2.06971 A72 2.11212 -0.00002 -0.00002 -0.00006 -0.00008 2.11204 A73 2.07950 -0.00005 0.00001 -0.00044 -0.00043 2.07907 A74 2.09157 0.00007 0.00001 0.00051 0.00051 2.09208 A75 2.09225 0.00008 -0.00004 0.00048 0.00044 2.09269 A76 2.09670 0.00002 -0.00001 0.00027 0.00026 2.09697 A77 2.09422 -0.00009 0.00005 -0.00075 -0.00070 2.09352 A78 2.09230 0.00010 -0.00005 0.00069 0.00064 2.09294 A79 2.09739 -0.00002 0.00002 -0.00006 -0.00005 2.09734 A80 2.09349 -0.00008 0.00004 -0.00063 -0.00059 2.09290 A81 2.08945 -0.00014 0.00009 -0.00096 -0.00087 2.08858 A82 2.09633 0.00006 -0.00005 0.00044 0.00039 2.09671 A83 2.09741 0.00008 -0.00004 0.00052 0.00048 2.09789 A84 3.14121 0.00001 0.00013 -0.00022 -0.00009 3.14112 A85 3.14102 0.00000 0.00019 -0.00055 -0.00037 3.14066 D1 0.00897 0.00000 0.00036 -0.00129 -0.00092 0.00805 D2 3.11180 0.00001 -0.00026 0.00191 0.00166 3.11346 D3 -0.00624 0.00001 -0.00040 0.00165 0.00125 -0.00498 D4 3.13135 0.00000 -0.00011 0.00042 0.00031 3.13166 D5 -2.76300 -0.00019 0.00198 -0.00724 -0.00526 -2.76826 D6 -0.68435 0.00003 0.00171 -0.00519 -0.00348 -0.68783 D7 1.44234 0.00010 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0.00000 0.00002 -0.00007 -0.00004 0.00018 D117 -0.00052 -0.00000 -0.00001 0.00001 0.00000 -0.00051 D118 -3.14147 -0.00000 -0.00002 0.00008 0.00006 -3.14141 D119 3.13717 0.00000 -0.00001 0.00000 -0.00001 3.13716 D120 -0.00379 -0.00000 -0.00002 0.00007 0.00005 -0.00374 D121 0.00158 -0.00000 0.00001 -0.00005 -0.00004 0.00154 D122 -3.14065 0.00000 0.00002 -0.00011 -0.00010 -3.14075 D123 -3.14125 0.00000 -0.00001 0.00010 0.00009 -3.14116 D124 -0.00029 0.00000 0.00000 0.00003 0.00003 -0.00026 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.058758 0.001800 NO RMS Displacement 0.007663 0.001200 NO Predicted change in Energy=-9.355543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750334 -1.698900 2.558954 2 9 0 -3.577174 -1.143674 1.753388 3 9 0 -7.060081 -1.208200 -1.390454 4 8 0 -0.920108 0.293159 -1.307875 5 7 0 -2.138612 2.083987 0.700992 6 7 0 1.561135 -1.012425 0.220302 7 7 0 -1.817714 2.808873 -0.405541 8 7 0 -3.455054 3.837647 0.753654 9 7 0 8.711468 0.922667 -1.615421 10 6 0 -1.588316 -0.203135 -0.158670 11 6 0 -0.888811 -1.553563 0.239667 12 6 0 -1.450563 0.830159 0.993595 13 6 0 -3.074209 -0.472407 -0.478126 14 6 0 -0.813863 -2.527649 -0.949495 15 6 0 0.483004 -1.368036 0.848589 16 6 0 -3.990753 -0.927175 0.470854 17 6 0 -3.576814 -0.279352 -1.769536 18 6 0 2.668016 -0.966452 1.048370 19 6 0 -5.325366 -1.181643 0.201106 20 6 0 -4.909792 -0.519785 -2.094986 21 6 0 -3.114992 2.716935 1.376120 22 6 0 2.414082 -1.307297 2.353738 23 6 0 -5.757305 -0.967197 -1.096776 24 6 0 3.972244 -0.569213 0.488560 25 6 0 -2.637613 3.845596 -0.330849 26 6 0 5.150930 -0.635107 1.251475 27 6 0 4.057075 -0.110694 -0.836275 28 6 0 6.370582 -0.252588 0.716460 29 6 0 5.272684 0.273808 -1.383063 30 6 0 6.440636 0.206467 -0.608936 31 6 0 7.695015 0.601722 -1.165347 32 1 0 -1.515823 -2.005361 1.010125 33 1 0 -0.393144 1.051361 1.140153 34 1 0 -1.862353 0.445271 1.923801 35 1 0 -0.179883 -2.126567 -1.739180 36 1 0 -1.808342 -2.715854 -1.357887 37 1 0 -0.395891 -3.480432 -0.618029 38 1 0 -1.089140 1.250951 -1.369267 39 1 0 -2.897174 0.061015 -2.538509 40 1 0 -5.994265 -1.531808 0.975751 41 1 0 -5.281182 -0.365991 -3.099786 42 1 0 -3.535427 2.337846 2.294574 43 1 0 3.091711 -1.346240 3.191425 44 1 0 -2.639370 4.625566 -1.076837 45 1 0 5.122904 -0.994265 2.272324 46 1 0 3.156981 -0.057634 -1.433541 47 1 0 7.269792 -0.310321 1.316737 48 1 0 5.322143 0.626755 -2.405552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436726 0.000000 3 F 8.765911 4.692392 0.000000 4 O 4.659511 4.300677 6.321406 0.000000 5 N 5.109625 3.687112 6.279610 2.954212 0.000000 6 N 2.568646 5.363749 8.772584 3.193187 4.848398 7 N 5.975209 4.835215 6.677525 2.819347 1.361195 8 N 7.183158 5.082120 6.561555 4.820711 2.193426 9 N 9.363637 12.908500 15.916438 9.657024 11.155209 10 C 3.884852 2.914813 5.698040 1.418973 2.504550 11 C 2.843767 3.112339 6.392272 2.409616 3.873835 12 C 3.700059 2.999296 6.426920 2.422089 1.459834 13 C 5.035401 2.383952 4.154626 2.432021 2.966616 14 C 3.929727 4.105709 6.399268 2.845467 5.074077 15 C 1.762466 4.165819 7.870006 3.062455 4.337179 16 C 5.237712 1.364849 3.600586 3.752593 3.542667 17 C 6.282925 3.627402 3.624860 2.756626 3.709084 18 C 2.548696 6.287358 10.032058 4.473606 5.703467 19 C 6.537671 2.338203 2.354359 4.884503 4.590166 20 C 7.422028 4.120084 2.365169 4.147048 4.719805 21 C 5.986605 3.906436 6.214849 4.230371 1.345265 22 C 1.721490 6.023483 10.187668 5.204392 5.912648 23 C 7.499941 3.592707 1.357039 5.003153 5.063263 24 C 3.992922 7.676165 11.209424 5.282610 6.665370 25 C 7.111300 5.488136 6.798665 4.064999 2.101658 26 C 4.712367 8.757303 12.506679 6.653529 7.799611 27 C 4.998451 8.127433 11.184936 5.015760 6.750286 28 C 6.088825 10.041270 13.628462 7.586166 8.824183 29 C 6.315277 9.495608 12.421493 6.193278 7.908688 30 C 6.785682 10.380750 13.597110 7.394361 8.879442 31 C 8.209256 11.774026 14.867393 8.621825 10.118328 32 H 2.761930 2.354594 6.094017 3.318313 4.148036 33 H 3.299163 3.915646 7.480484 2.616373 2.075052 34 H 3.439044 2.344014 6.382369 3.369673 2.063242 35 H 4.418389 4.970482 6.949973 2.566910 5.245934 36 H 4.787762 3.909034 5.463958 3.137773 5.233214 37 H 3.818495 4.604847 7.083157 3.871780 5.978265 38 H 5.245589 4.655697 6.457555 0.974529 2.466032 39 H 6.510434 4.509329 4.500970 2.340330 3.893867 40 H 6.929939 2.568597 2.615266 5.855982 5.292969 41 H 8.377181 5.202088 2.606840 4.760713 5.506727 42 H 5.893468 3.523578 6.211044 4.898805 2.134254 43 H 2.450803 6.825175 11.138741 6.247081 6.732384 44 H 8.044125 6.494134 7.326245 4.666797 3.141824 45 H 4.438247 8.716822 12.723476 7.140958 8.042036 46 H 4.942239 7.528934 10.281732 4.094081 6.098039 47 H 6.780456 10.887691 14.610966 8.621324 9.727791 48 H 7.138378 9.981435 12.558541 6.346800 8.212005 6 7 8 9 10 6 N 0.000000 7 N 5.139126 0.000000 8 N 6.997844 2.254550 0.000000 9 N 7.631627 10.765001 12.733181 0.000000 10 C 3.273776 3.030802 4.543674 10.463035 0.000000 11 C 2.509072 4.506662 5.992907 10.086547 1.572144 12 C 3.614335 2.451059 3.622230 10.492016 1.553829 13 C 4.718669 3.514377 4.498766 11.922326 1.543515 14 C 3.050401 5.457295 7.098845 10.152837 2.574596 15 C 1.297524 4.930792 6.528128 8.889673 2.581072 16 C 5.558192 4.410014 4.803174 13.004648 2.586936 17 C 5.558361 3.806842 4.830217 12.347894 2.560239 18 C 1.383111 6.040588 7.788339 6.869343 4.489539 19 C 6.888607 5.347510 5.384854 14.309459 3.879750 20 C 6.890294 4.847178 5.405389 13.705816 3.857693 21 C 6.091814 2.205833 1.326312 12.330202 3.634987 22 C 2.316466 6.516484 7.967276 7.770716 4.852891 23 C 7.436149 5.500626 5.640122 14.600890 4.341003 24 C 2.466139 6.762728 8.640339 5.395618 5.610057 25 C 6.444659 1.323862 1.358094 11.789626 4.186036 26 C 3.753973 7.947873 9.711659 4.829408 6.898734 27 C 2.856429 6.574386 8.634198 4.830971 5.686663 28 C 4.894313 8.813604 10.643051 3.506942 8.007019 29 C 4.242731 7.593144 9.666433 3.507171 6.985695 30 C 5.097338 8.661075 10.628584 2.585080 8.051992 31 C 6.492302 9.794939 11.767661 1.157043 9.372376 32 H 3.328275 5.027136 6.161749 10.957387 2.149269 33 H 2.987397 2.739967 4.157893 9.513344 2.165442 34 H 4.092317 3.318801 3.926086 11.160632 2.198229 35 H 2.848163 5.368393 7.246573 9.400494 2.860294 36 H 4.092155 5.606215 7.079452 11.134253 2.792900 37 H 3.259419 6.451518 8.049490 10.164943 3.517608 38 H 3.830608 1.971473 4.098212 9.809194 1.956805 39 H 5.351620 3.642185 5.041084 11.677120 2.728831 40 H 7.610817 6.180053 5.943733 15.132654 4.739691 41 H 7.632704 5.416117 5.987847 14.130047 4.723764 42 H 6.442194 3.234661 2.151813 12.933571 4.033142 43 H 3.358819 7.369231 8.699169 7.735333 5.867919 44 H 7.149388 2.103837 2.153336 11.951697 5.026340 45 H 4.110635 8.355058 9.961682 5.627343 7.181650 46 H 2.488684 5.832772 7.979727 5.643261 4.915721 47 H 5.855244 9.761064 11.512820 3.492312 8.980779 48 H 4.871058 7.729116 9.865577 3.492764 7.313798 11 12 13 14 15 11 C 0.000000 12 C 2.562441 0.000000 13 C 2.541670 2.549288 0.000000 14 C 1.539015 3.931394 3.091176 0.000000 15 C 1.512311 2.931171 3.900780 2.501934 0.000000 16 C 3.172988 3.132738 1.395504 3.830343 4.511268 17 C 3.589689 3.658805 1.399150 3.655298 4.951963 18 C 3.694553 4.493718 5.962166 4.307237 2.230574 19 C 4.452284 4.437284 2.456030 4.846573 5.847320 20 C 4.763149 4.829902 2.446599 4.703223 6.202130 21 C 4.948187 2.544912 3.689416 6.181370 5.469081 22 C 3.929255 4.621059 6.232001 4.777054 2.449127 23 C 5.082532 5.113528 2.797597 5.185973 6.548784 24 C 4.965959 5.623178 7.113111 5.367522 3.597573 25 C 5.703922 3.500872 4.342518 6.657856 6.189611 26 C 6.192398 6.767068 8.406598 6.633607 4.742260 27 C 5.263204 5.879430 7.149428 5.438799 4.146523 28 C 7.390443 7.900597 9.522574 7.718002 5.993767 29 C 6.628466 7.152627 8.428900 6.714328 5.533258 30 C 7.585422 8.076392 9.539929 7.760098 6.332204 31 C 8.961105 9.399724 10.844455 9.068659 7.742673 32 H 1.091271 2.836319 2.644505 2.146076 2.104184 33 H 2.800391 1.090204 3.482644 4.165687 2.589619 34 H 2.789163 1.087655 2.842531 4.265374 3.153548 35 H 2.178703 4.221956 3.564214 1.089221 2.776930 36 H 2.179137 4.269857 2.722030 1.091418 3.454768 37 H 2.165972 4.721320 4.030034 1.091955 2.717654 38 H 3.239460 2.427099 2.775714 3.811798 3.774866 39 H 3.789280 3.893588 2.135663 3.683250 4.994019 40 H 5.158290 5.120980 3.429697 5.615588 6.480587 41 H 5.644040 5.732380 3.428579 5.408646 7.058300 42 H 5.135200 2.883111 3.974684 6.450111 5.654398 43 H 4.959881 5.495399 7.228261 5.813472 3.506381 44 H 6.555858 4.483867 5.151395 7.383575 7.027072 45 H 6.370654 6.940759 8.661984 6.926514 4.867792 46 H 4.626647 5.282861 6.317640 4.701371 3.751722 47 H 8.322772 8.800551 10.499817 8.683192 6.884650 48 H 7.094147 7.580575 8.684575 7.051308 6.163269 16 17 18 19 20 16 C 0.000000 17 C 2.368621 0.000000 18 C 6.683882 6.885536 0.000000 19 C 1.385175 2.784779 8.041040 0.000000 20 C 2.755746 1.393039 8.216044 2.425448 0.000000 21 C 3.855645 4.368772 6.864251 4.633068 5.074075 22 C 6.686678 7.344991 1.372823 8.034219 8.605258 23 C 2.362154 2.383333 8.694118 1.384577 1.383792 24 C 7.971058 7.884877 1.473837 9.322191 9.250282 25 C 5.025243 4.468458 7.294365 5.725393 5.227957 26 C 9.179599 9.242650 2.513145 10.542996 10.603312 27 C 8.194069 7.692573 2.492728 9.500174 9.064018 28 C 10.386175 10.253369 3.785334 11.744102 11.628519 29 C 9.523162 8.875188 3.772851 10.814185 10.238137 30 C 10.548220 10.096153 4.284280 11.875261 11.470309 31 C 11.898397 11.322344 5.712305 13.212794 12.688703 32 H 2.752921 3.866951 4.311068 3.980659 4.834013 33 H 4.159971 4.513629 3.667519 5.494992 5.773625 34 H 2.919718 4.135843 4.825307 4.196068 5.135063 35 H 4.565689 3.866815 4.150523 5.579748 5.008032 36 H 3.362525 3.038665 5.374781 4.141705 3.871049 37 H 4.541786 4.657377 4.299361 5.500468 5.596619 38 H 4.068124 2.947976 4.987792 5.131198 4.273120 39 H 3.350925 1.081240 6.700204 3.865980 2.141185 40 H 2.152803 3.866435 8.681015 1.081719 3.410235 41 H 3.837916 2.163779 8.986518 3.400460 1.082222 42 H 3.767445 4.834090 7.138216 4.469149 5.415087 43 H 7.598580 8.379654 2.217305 8.933996 9.625655 44 H 5.920686 5.041513 7.997219 6.524675 5.715425 45 H 9.290239 9.619399 2.743230 10.653235 10.952330 46 H 7.448015 6.745817 2.687921 8.711239 8.107030 47 H 11.309106 11.277185 4.656057 12.674456 12.650138 48 H 9.870078 8.967552 4.638133 11.110105 10.300656 21 22 23 24 25 21 C 0.000000 22 C 6.908027 0.000000 23 C 5.164287 8.876558 0.000000 24 C 7.862280 2.539985 9.865891 0.000000 25 C 2.101312 7.699282 5.786372 7.990756 0.000000 26 C 8.920605 3.026080 11.163071 1.405589 9.123697 27 C 8.020519 3.782521 9.855126 1.404501 7.792724 28 C 9.961392 4.409873 12.283490 2.429859 9.951861 29 C 9.161608 4.963383 11.103274 2.429980 8.742861 30 C 10.077347 5.223222 12.263981 2.810540 9.784436 31 C 11.304399 6.626957 13.543675 4.238576 10.861967 32 H 4.999137 4.211502 4.848400 5.696791 6.106581 33 H 3.199730 3.862198 6.152451 4.701855 3.874176 34 H 2.651323 4.641577 5.127339 6.093572 4.152913 35 H 6.463703 4.914452 5.732752 4.962695 6.609884 36 H 6.220717 5.795607 4.326694 6.436817 6.692916 37 H 7.055317 4.631400 5.940565 5.364730 7.666713 38 H 3.713534 5.716464 5.175538 5.690529 3.195038 39 H 4.735576 7.349544 3.363950 7.533209 4.389100 40 H 5.148040 8.523471 2.161089 10.024731 6.472309 41 H 5.850687 9.478611 2.144806 9.926903 5.691479 42 H 1.078903 6.977623 5.230803 8.250927 3.157884 43 H 7.637269 1.078154 9.840601 2.946962 8.496277 44 H 3.144215 8.514991 6.403196 8.552756 1.079284 45 H 9.079599 2.728064 11.389930 2.164833 9.509279 46 H 7.411482 4.056727 8.966895 2.149614 7.073080 47 H 10.817187 5.064311 13.265058 3.409798 10.869354 48 H 9.479196 5.903238 11.269771 3.410052 8.833066 26 27 28 29 30 26 C 0.000000 27 C 2.414586 0.000000 28 C 1.385681 2.789880 0.000000 29 C 2.789577 1.387272 2.427029 0.000000 30 C 2.415101 2.415292 1.404390 1.402825 0.000000 31 C 3.720638 3.721617 2.454622 2.454102 1.428037 32 H 6.810392 6.168967 8.084172 7.550218 8.415389 33 H 5.795974 5.006105 6.901288 6.250825 7.104484 34 H 7.127789 6.554903 8.350203 7.865971 8.683974 35 H 6.291744 4.778158 7.242276 5.968175 7.109977 36 H 7.718144 6.439104 8.790074 7.686328 8.783309 37 H 6.508313 5.588530 7.614787 6.841954 7.767329 38 H 7.025950 5.349924 7.890395 6.436443 7.639802 39 H 8.923034 7.161611 9.827740 8.253903 9.536199 40 H 11.184608 10.311762 12.433546 11.651969 12.655417 41 H 11.306407 9.612060 12.261329 10.711702 11.997210 42 H 9.240092 8.569928 10.360010 9.765659 10.606365 43 H 2.917105 4.322137 4.251179 5.320445 5.298013 44 H 9.684239 8.205633 10.401515 9.035052 10.109098 45 H 1.082550 3.402951 2.127792 3.871989 3.388190 46 H 3.393908 1.081532 3.871400 2.142102 3.395896 47 H 2.144603 3.872578 1.082703 3.408602 2.159349 48 H 3.872396 2.146360 3.408728 1.082822 2.157661 31 32 33 34 35 31 C 0.000000 32 H 9.816777 0.000000 33 H 8.422341 3.258967 0.000000 34 H 10.045427 2.638274 1.772012 0.000000 35 H 8.353854 3.059102 4.293631 4.781473 0.000000 36 H 10.067631 2.489548 4.736549 4.556875 1.773280 37 H 9.078893 2.465962 4.860901 4.901282 1.771043 38 H 8.810475 4.055507 2.611788 3.477251 3.517273 39 H 10.694504 4.332534 4.558894 4.596816 3.578841 40 H 14.019010 4.503540 6.170279 4.677642 6.444503 41 H 13.155235 5.810063 6.624114 6.130494 5.565440 42 H 11.878890 4.959038 3.586318 2.553133 6.889254 43 H 6.630719 5.140222 4.701108 5.418407 5.968510 44 H 11.090477 7.041801 4.768178 5.204080 7.216582 45 H 4.580449 6.832874 5.991092 7.140557 6.744912 46 H 4.593521 5.621410 4.522959 6.059569 3.938092 47 H 2.678317 8.952888 7.784982 9.183437 8.254395 48 H 2.677547 8.084100 6.739200 8.390067 6.188467 36 37 38 39 40 36 H 0.000000 37 H 1.768330 0.000000 38 H 4.031491 4.840552 0.000000 39 H 3.207868 4.741994 2.460094 0.000000 40 H 4.936576 6.138328 6.107627 4.947634 0.000000 41 H 4.540559 6.302772 4.814811 2.486133 4.298560 42 H 6.470176 7.224424 4.537554 5.380522 4.770680 43 H 6.825145 5.588388 6.710054 8.407096 9.354069 44 H 7.393648 8.423236 3.725152 4.799800 7.306277 45 H 8.011522 6.707627 7.542657 9.411662 11.205423 46 H 5.632610 5.000351 4.443655 6.155309 9.577222 47 H 9.764872 8.517958 8.917619 10.879706 13.324545 48 H 7.944461 7.263617 6.524420 8.239837 12.006402 41 42 43 44 45 41 H 0.000000 42 H 6.281521 0.000000 43 H 10.518819 7.635168 0.000000 44 H 5.998927 4.171690 9.312669 0.000000 45 H 11.726009 9.277400 2.257073 10.151467 0.000000 46 H 8.606628 8.026549 4.801570 7.460381 4.298321 47 H 13.305477 11.167887 4.695098 11.326238 2.447458 48 H 10.672300 10.172294 6.339850 9.007867 4.954789 46 47 48 46 H 0.000000 47 H 4.954098 0.000000 48 H 2.470044 4.304287 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701953 0.0616664 0.0586547 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.4203154115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000172 -0.000555 -0.000194 Rot= 1.000000 -0.000022 0.000033 -0.000003 Ang= -0.00 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1639 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2294 79. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82530964 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021216 -0.000053911 -0.000103586 2 9 -0.000101365 0.000008014 -0.000010450 3 9 -0.000014118 0.000011656 0.000001498 4 8 0.000118693 0.000203938 0.000031850 5 7 0.000056800 0.000141043 0.000109990 6 7 -0.000046832 -0.000053296 0.000016554 7 7 -0.000229725 -0.000114069 -0.000203942 8 7 0.000240447 -0.000124937 -0.000015818 9 7 -0.000008784 -0.000014316 -0.000008863 10 6 -0.000101367 0.000015747 0.000089498 11 6 0.000036633 -0.000126420 0.000005246 12 6 0.000116551 0.000086692 0.000105538 13 6 -0.000057740 -0.000018736 -0.000152121 14 6 0.000009785 -0.000080308 -0.000058464 15 6 -0.000097589 0.000072348 0.000133480 16 6 -0.000113650 -0.000027708 0.000088650 17 6 -0.000036185 0.000039356 0.000000910 18 6 -0.000016673 -0.000045062 0.000061441 19 6 0.000069814 0.000001984 0.000091491 20 6 -0.000024761 -0.000014308 0.000012415 21 6 -0.000226715 -0.000275059 0.000159824 22 6 0.000069377 0.000068668 0.000002721 23 6 0.000059532 0.000005249 -0.000061935 24 6 0.000076074 -0.000044200 0.000061987 25 6 0.000150125 0.000269673 -0.000099919 26 6 0.000054824 0.000019088 0.000033676 27 6 0.000051547 0.000079760 -0.000207443 28 6 -0.000026709 -0.000050840 0.000100285 29 6 -0.000044938 -0.000003412 -0.000033439 30 6 -0.000029440 0.000003758 -0.000066271 31 6 -0.000050049 0.000015980 0.000039402 32 1 0.000105551 0.000015652 -0.000048437 33 1 0.000004151 0.000001754 0.000026845 34 1 0.000004204 0.000029726 -0.000057280 35 1 -0.000005870 -0.000019267 0.000001453 36 1 0.000038283 -0.000011975 0.000002015 37 1 -0.000020258 0.000015536 -0.000009280 38 1 -0.000068603 -0.000015596 -0.000051839 39 1 -0.000020211 0.000010170 0.000014842 40 1 -0.000019081 -0.000007074 0.000002177 41 1 -0.000011383 0.000000246 -0.000015669 42 1 -0.000005426 -0.000019830 0.000006300 43 1 0.000042156 -0.000006216 0.000003711 44 1 0.000008979 -0.000002542 -0.000026129 45 1 -0.000001694 0.000004660 0.000018461 46 1 0.000063722 0.000007803 0.000012274 47 1 -0.000000394 -0.000011534 0.000031252 48 1 -0.000018902 0.000012113 -0.000034902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275059 RMS 0.000078873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263946 RMS 0.000061603 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= -6.00D-06 DEPred=-9.36D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 6.2942D-01 9.5848D-02 Trust test= 6.42D-01 RLast= 3.19D-02 DXMaxT set to 3.74D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00274 0.00583 0.00667 0.00778 Eigenvalues --- 0.00886 0.01086 0.01200 0.01479 0.01556 Eigenvalues --- 0.01592 0.01642 0.01696 0.01702 0.01753 Eigenvalues --- 0.01927 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02279 Eigenvalues --- 0.02284 0.02288 0.02317 0.02413 0.02473 Eigenvalues --- 0.02515 0.02857 0.02913 0.03664 0.04739 Eigenvalues --- 0.04863 0.05089 0.05417 0.05497 0.05624 Eigenvalues --- 0.05841 0.06594 0.07569 0.09374 0.12893 Eigenvalues --- 0.14544 0.15862 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16024 0.16038 0.16063 0.16847 Eigenvalues --- 0.17216 0.18568 0.19244 0.21849 0.22088 Eigenvalues --- 0.22375 0.22553 0.23087 0.23620 0.23731 Eigenvalues --- 0.24047 0.24369 0.24615 0.24904 0.24969 Eigenvalues --- 0.24995 0.25000 0.25000 0.25012 0.25389 Eigenvalues --- 0.26142 0.26924 0.27759 0.28390 0.28594 Eigenvalues --- 0.30623 0.30953 0.31778 0.32746 0.34569 Eigenvalues --- 0.34669 0.34698 0.34811 0.35022 0.35185 Eigenvalues --- 0.35384 0.35575 0.35632 0.35641 0.35714 Eigenvalues --- 0.35790 0.35803 0.35902 0.36077 0.36181 Eigenvalues --- 0.36321 0.37906 0.40879 0.41412 0.41698 Eigenvalues --- 0.42254 0.42655 0.43426 0.44870 0.45358 Eigenvalues --- 0.45784 0.46452 0.46699 0.47080 0.47452 Eigenvalues --- 0.47598 0.48074 0.48343 0.48920 0.50252 Eigenvalues --- 0.51370 0.52356 0.52974 0.54010 0.58416 Eigenvalues --- 0.60940 0.65245 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.53527552D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10240 0.13448 -0.08497 -0.08247 -0.02944 RFO-DIIS coefs: -0.03999 Iteration 1 RMS(Cart)= 0.00274655 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33058 -0.00004 -0.00053 0.00008 -0.00045 3.33012 R2 3.25314 0.00004 -0.00023 0.00023 0.00000 3.25314 R3 2.57919 -0.00004 -0.00023 0.00005 -0.00018 2.57901 R4 2.56443 0.00001 0.00064 -0.00026 0.00037 2.56481 R5 2.68147 0.00011 0.00030 0.00003 0.00033 2.68180 R6 1.84159 -0.00000 0.00003 0.00003 0.00006 1.84165 R7 2.57229 0.00016 -0.00012 0.00034 0.00022 2.57250 R8 2.75869 -0.00008 0.00021 -0.00013 0.00008 2.75876 R9 2.54218 -0.00008 -0.00022 -0.00005 -0.00027 2.54191 R10 2.45197 0.00004 0.00024 -0.00008 0.00015 2.45212 R11 2.61370 0.00009 -0.00012 0.00013 0.00001 2.61371 R12 2.50174 -0.00006 0.00001 -0.00005 -0.00004 2.50169 R13 2.50637 0.00007 0.00015 0.00006 0.00021 2.50658 R14 2.56643 0.00008 -0.00002 0.00003 0.00002 2.56644 R15 2.18649 -0.00001 0.00003 -0.00005 -0.00002 2.18648 R16 2.97092 0.00026 -0.00083 0.00104 0.00021 2.97113 R17 2.93631 -0.00001 -0.00030 0.00022 -0.00008 2.93623 R18 2.91682 0.00026 -0.00027 0.00050 0.00023 2.91705 R19 2.90832 0.00011 -0.00011 0.00021 0.00011 2.90842 R20 2.85785 0.00007 -0.00005 0.00021 0.00015 2.85801 R21 2.06220 -0.00010 0.00009 -0.00014 -0.00005 2.06215 R22 2.06019 0.00001 0.00002 -0.00001 0.00001 2.06019 R23 2.05537 -0.00006 0.00008 -0.00013 -0.00005 2.05532 R24 2.63712 0.00020 0.00002 0.00025 0.00027 2.63739 R25 2.64401 0.00004 -0.00015 0.00005 -0.00010 2.64391 R26 2.05833 -0.00001 0.00006 -0.00009 -0.00003 2.05829 R27 2.06248 -0.00003 0.00001 -0.00002 -0.00001 2.06247 R28 2.06350 -0.00002 0.00003 -0.00004 -0.00001 2.06348 R29 2.61760 -0.00006 0.00011 -0.00011 -0.00000 2.61760 R30 2.63246 -0.00000 0.00016 -0.00004 0.00011 2.63258 R31 2.04325 -0.00002 0.00001 -0.00001 -0.00000 2.04324 R32 2.59426 -0.00006 0.00014 -0.00012 0.00001 2.59427 R33 2.78515 0.00007 -0.00012 0.00018 0.00006 2.78521 R34 2.61647 0.00004 -0.00016 0.00012 -0.00005 2.61643 R35 2.04415 0.00002 -0.00003 0.00003 0.00000 2.04415 R36 2.61499 -0.00005 -0.00014 -0.00002 -0.00017 2.61482 R37 2.04510 0.00002 -0.00006 0.00005 -0.00001 2.04509 R38 2.03883 0.00001 -0.00002 0.00006 0.00004 2.03887 R39 2.03742 0.00003 -0.00004 0.00007 0.00003 2.03744 R40 2.65618 0.00001 0.00006 -0.00005 0.00001 2.65619 R41 2.65412 0.00019 -0.00023 0.00032 0.00008 2.65421 R42 2.03955 0.00002 -0.00003 0.00008 0.00005 2.03960 R43 2.61856 -0.00010 0.00007 -0.00016 -0.00009 2.61847 R44 2.04572 0.00002 -0.00003 0.00008 0.00004 2.04577 R45 2.62156 -0.00009 0.00013 -0.00014 -0.00001 2.62155 R46 2.04380 -0.00006 0.00007 -0.00012 -0.00005 2.04375 R47 2.65391 0.00011 -0.00008 0.00015 0.00007 2.65398 R48 2.04601 0.00002 -0.00003 0.00005 0.00002 2.04603 R49 2.65096 0.00002 -0.00003 0.00001 -0.00001 2.65094 R50 2.04624 0.00003 -0.00006 0.00009 0.00003 2.04627 R51 2.69860 -0.00006 0.00003 -0.00006 -0.00003 2.69857 A1 1.55900 0.00007 0.00005 0.00016 0.00021 1.55921 A2 1.88924 0.00001 -0.00053 0.00032 -0.00021 1.88903 A3 2.10506 -0.00007 0.00007 0.00003 0.00010 2.10516 A4 1.90552 0.00011 0.00013 0.00005 0.00018 1.90570 A5 2.27260 -0.00004 -0.00019 -0.00008 -0.00027 2.27232 A6 1.96511 0.00004 -0.00025 0.00028 0.00003 1.96514 A7 1.79791 0.00004 -0.00047 0.00067 0.00019 1.79810 A8 1.79814 0.00024 -0.00072 0.00124 0.00052 1.79866 A9 1.87141 0.00004 -0.00032 0.00037 0.00005 1.87146 A10 1.90313 -0.00010 -0.00012 -0.00064 -0.00076 1.90236 A11 1.92488 -0.00001 0.00024 -0.00041 -0.00017 1.92470 A12 1.92184 -0.00000 -0.00006 0.00043 0.00037 1.92221 A13 1.90807 0.00004 0.00036 0.00002 0.00038 1.90845 A14 1.93353 0.00003 -0.00011 0.00024 0.00013 1.93366 A15 1.94933 0.00007 0.00004 0.00022 0.00025 1.94958 A16 1.98258 -0.00000 -0.00030 0.00048 0.00018 1.98275 A17 1.85341 -0.00000 0.00015 -0.00006 0.00009 1.85349 A18 1.92259 -0.00003 0.00006 0.00008 0.00013 1.92272 A19 1.88753 -0.00001 0.00005 -0.00032 -0.00027 1.88726 A20 1.86263 -0.00002 0.00004 -0.00048 -0.00044 1.86219 A21 1.96139 -0.00016 -0.00023 -0.00013 -0.00035 1.96103 A22 1.88580 0.00003 0.00009 -0.00007 0.00002 1.88582 A23 1.87225 0.00005 -0.00004 0.00004 -0.00000 1.87225 A24 1.89717 0.00004 0.00014 -0.00002 0.00013 1.89729 A25 1.94478 0.00006 0.00010 0.00009 0.00018 1.94496 A26 1.90080 -0.00002 -0.00005 0.00009 0.00004 1.90084 A27 2.15121 0.00013 -0.00039 0.00034 -0.00005 2.15116 A28 2.10920 -0.00006 0.00026 -0.00023 0.00003 2.10923 A29 2.02272 -0.00007 0.00013 -0.00010 0.00003 2.02275 A30 1.93422 0.00002 0.00020 -0.00012 0.00009 1.93430 A31 1.93253 0.00003 -0.00005 0.00007 0.00002 1.93254 A32 1.91384 -0.00001 0.00002 0.00001 0.00003 1.91387 A33 1.89923 -0.00002 -0.00010 0.00006 -0.00005 1.89919 A34 1.89503 -0.00001 -0.00010 0.00006 -0.00003 1.89499 A35 1.88799 -0.00002 0.00003 -0.00008 -0.00005 1.88793 A36 1.97722 -0.00007 0.00019 -0.00029 -0.00010 1.97712 A37 2.10052 0.00006 -0.00019 0.00024 0.00005 2.10057 A38 2.20480 0.00001 0.00002 -0.00001 0.00001 2.20481 A39 2.08482 0.00012 -0.00010 0.00026 0.00016 2.08498 A40 2.03288 -0.00011 0.00019 -0.00026 -0.00008 2.03280 A41 2.16548 -0.00000 -0.00008 -0.00000 -0.00009 2.16540 A42 2.13596 0.00004 -0.00004 0.00007 0.00003 2.13599 A43 2.06470 -0.00001 0.00032 -0.00023 0.00009 2.06479 A44 2.08249 -0.00002 -0.00028 0.00016 -0.00012 2.08237 A45 1.99654 -0.00000 0.00005 -0.00004 0.00001 1.99655 A46 2.08259 0.00015 -0.00019 0.00039 0.00020 2.08279 A47 2.20405 -0.00014 0.00014 -0.00036 -0.00021 2.20384 A48 2.04280 0.00000 -0.00012 0.00005 -0.00008 2.04272 A49 2.11274 0.00001 -0.00003 0.00008 0.00005 2.11279 A50 2.12764 -0.00002 0.00016 -0.00013 0.00003 2.12768 A51 2.06386 -0.00000 -0.00016 0.00003 -0.00013 2.06373 A52 2.11854 0.00001 -0.00013 0.00011 -0.00002 2.11852 A53 2.10078 -0.00000 0.00028 -0.00013 0.00015 2.10093 A54 1.92637 -0.00021 0.00037 -0.00077 -0.00041 1.92596 A55 2.14687 0.00010 -0.00005 0.00025 0.00020 2.14707 A56 2.20994 0.00012 -0.00031 0.00051 0.00020 2.21014 A57 1.92687 -0.00003 -0.00004 -0.00013 -0.00017 1.92670 A58 2.10202 0.00004 -0.00012 0.00027 0.00015 2.10217 A59 2.25428 -0.00001 0.00015 -0.00013 0.00002 2.25430 A60 2.06558 -0.00002 -0.00017 0.00002 -0.00015 2.06543 A61 2.08206 -0.00002 -0.00011 0.00002 -0.00008 2.08198 A62 2.13554 0.00003 0.00028 -0.00004 0.00024 2.13578 A63 2.12148 -0.00017 0.00027 -0.00049 -0.00022 2.12126 A64 2.09408 0.00013 -0.00013 0.00034 0.00021 2.09428 A65 2.06762 0.00004 -0.00014 0.00015 0.00001 2.06764 A66 1.99681 -0.00018 0.00070 -0.00117 -0.00047 1.99634 A67 2.12697 0.00007 -0.00029 0.00048 0.00020 2.12717 A68 2.15940 0.00012 -0.00041 0.00069 0.00028 2.15967 A69 2.11249 -0.00002 0.00007 -0.00008 -0.00001 2.11248 A70 2.10097 0.00001 0.00001 -0.00001 0.00001 2.10098 A71 2.06971 0.00001 -0.00008 0.00009 0.00001 2.06971 A72 2.11204 -0.00002 0.00010 -0.00009 0.00000 2.11204 A73 2.07907 0.00003 0.00008 0.00003 0.00011 2.07917 A74 2.09208 -0.00002 -0.00017 0.00006 -0.00011 2.09197 A75 2.09269 -0.00002 0.00005 -0.00004 0.00000 2.09269 A76 2.09697 -0.00002 -0.00002 -0.00005 -0.00007 2.09690 A77 2.09352 0.00004 -0.00002 0.00009 0.00007 2.09359 A78 2.09294 -0.00005 0.00005 -0.00010 -0.00005 2.09289 A79 2.09734 0.00001 -0.00005 0.00001 -0.00004 2.09730 A80 2.09290 0.00005 0.00000 0.00008 0.00009 2.09299 A81 2.08858 0.00008 -0.00012 0.00017 0.00004 2.08862 A82 2.09671 -0.00004 0.00010 -0.00010 -0.00000 2.09671 A83 2.09789 -0.00004 0.00002 -0.00006 -0.00004 2.09785 A84 3.14112 0.00001 -0.00003 0.00052 0.00050 3.14162 A85 3.14066 0.00003 -0.00005 0.00099 0.00094 3.14160 D1 0.00805 0.00004 -0.00007 0.00143 0.00135 0.00940 D2 3.11346 0.00000 0.00041 -0.00032 0.00009 3.11355 D3 -0.00498 -0.00004 -0.00005 -0.00113 -0.00118 -0.00617 D4 3.13166 -0.00000 -0.00014 -0.00005 -0.00018 3.13148 D5 -2.76826 -0.00002 -0.00121 -0.00203 -0.00324 -2.77150 D6 -0.68783 -0.00005 -0.00152 -0.00167 -0.00319 -0.69102 D7 1.43895 -0.00009 -0.00158 -0.00205 -0.00363 1.43531 D8 3.13721 0.00011 0.00003 0.00262 0.00265 3.13986 D9 -0.00537 0.00014 -0.00009 0.00324 0.00315 -0.00222 D10 -1.01237 0.00005 0.00203 0.00105 0.00308 -1.00929 D11 1.08068 0.00002 0.00212 0.00091 0.00303 1.08371 D12 3.12748 0.00004 0.00209 0.00100 0.00308 3.13056 D13 2.13045 0.00002 0.00218 0.00028 0.00246 2.13291 D14 -2.05969 -0.00001 0.00227 0.00014 0.00241 -2.05728 D15 -0.01289 0.00001 0.00224 0.00023 0.00246 -0.01043 D16 0.00166 -0.00013 0.00013 -0.00315 -0.00302 -0.00136 D17 -3.13588 -0.00004 -0.00027 -0.00105 -0.00132 -3.13720 D18 -3.14105 -0.00010 -0.00001 -0.00245 -0.00246 3.13968 D19 0.00460 -0.00001 -0.00041 -0.00035 -0.00076 0.00384 D20 -0.00875 -0.00002 0.00018 -0.00130 -0.00113 -0.00987 D21 -3.11158 0.00001 -0.00033 0.00056 0.00023 -3.11136 D22 0.00488 -0.00000 -0.00022 0.00041 0.00019 0.00507 D23 -3.13381 -0.00000 -0.00001 0.00012 0.00012 -3.13370 D24 0.00752 -0.00010 0.00004 -0.00239 -0.00235 0.00517 D25 -3.13866 -0.00003 -0.00002 -0.00063 -0.00065 -3.13930 D26 0.00274 0.00007 -0.00010 0.00157 0.00147 0.00421 D27 3.14010 -0.00003 0.00032 -0.00062 -0.00030 3.13980 D28 -0.00661 0.00002 0.00004 0.00058 0.00062 -0.00599 D29 3.13967 -0.00005 0.00009 -0.00121 -0.00112 3.13855 D30 -0.92129 -0.00004 0.00163 -0.00056 0.00107 -0.92023 D31 1.26623 -0.00003 0.00148 0.00011 0.00159 1.26782 D32 -2.97520 -0.00006 0.00146 -0.00026 0.00121 -2.97399 D33 -2.98965 0.00006 0.00199 -0.00024 0.00175 -2.98789 D34 -0.80212 0.00007 0.00185 0.00042 0.00227 -0.79985 D35 1.23964 0.00005 0.00183 0.00006 0.00189 1.24153 D36 1.16548 -0.00001 0.00193 -0.00083 0.00110 1.16659 D37 -2.93018 0.00001 0.00179 -0.00016 0.00163 -2.92855 D38 -0.88842 -0.00002 0.00177 -0.00052 0.00124 -0.88717 D39 1.14003 -0.00004 -0.00045 -0.00023 -0.00067 1.13935 D40 -0.94642 -0.00001 -0.00051 -0.00005 -0.00056 -0.94698 D41 -3.04121 -0.00004 -0.00060 -0.00020 -0.00080 -3.04201 D42 -3.09439 -0.00006 -0.00094 0.00009 -0.00085 -3.09524 D43 1.10235 -0.00002 -0.00101 0.00027 -0.00073 1.10162 D44 -0.99244 -0.00006 -0.00109 0.00012 -0.00097 -0.99341 D45 -0.98151 0.00002 -0.00060 0.00056 -0.00004 -0.98155 D46 -3.06795 0.00005 -0.00066 0.00074 0.00007 -3.06787 D47 1.12044 0.00002 -0.00075 0.00058 -0.00017 1.12028 D48 -3.10639 0.00008 0.00071 0.00095 0.00166 -3.10473 D49 0.04617 0.00006 0.00087 0.00018 0.00106 0.04722 D50 1.12330 0.00002 0.00074 0.00073 0.00147 1.12477 D51 -2.00732 -0.00001 0.00091 -0.00004 0.00087 -2.00646 D52 -0.99770 -0.00003 0.00064 0.00003 0.00067 -0.99703 D53 2.15486 -0.00005 0.00081 -0.00074 0.00007 2.15493 D54 1.12767 0.00001 -0.00123 0.00182 0.00060 1.12827 D55 -0.98167 -0.00000 -0.00120 0.00179 0.00059 -0.98108 D56 -3.06370 0.00001 -0.00121 0.00184 0.00063 -3.06307 D57 -1.09267 -0.00002 -0.00090 0.00096 0.00007 -1.09260 D58 3.08117 -0.00003 -0.00086 0.00093 0.00006 3.08124 D59 0.99914 -0.00002 -0.00087 0.00098 0.00010 0.99924 D60 -3.12223 0.00003 -0.00100 0.00168 0.00068 -3.12155 D61 1.05162 0.00002 -0.00097 0.00164 0.00067 1.05229 D62 -1.03041 0.00003 -0.00098 0.00169 0.00071 -1.02970 D63 1.92243 -0.00001 -0.00075 0.00030 -0.00045 1.92199 D64 -1.26042 -0.00005 -0.00020 -0.00169 -0.00189 -1.26231 D65 -2.15903 0.00005 -0.00090 0.00103 0.00013 -2.15889 D66 0.94131 0.00001 -0.00035 -0.00096 -0.00131 0.94000 D67 -0.11394 0.00001 -0.00079 0.00042 -0.00037 -0.11431 D68 2.98639 -0.00003 -0.00024 -0.00158 -0.00181 2.98458 D69 0.00733 0.00001 -0.00007 -0.00012 -0.00019 0.00714 D70 -3.13477 -0.00001 -0.00004 -0.00027 -0.00031 -3.13508 D71 3.13845 0.00003 -0.00023 0.00061 0.00039 3.13884 D72 -0.00365 0.00002 -0.00020 0.00046 0.00026 -0.00338 D73 3.13498 0.00000 0.00009 0.00007 0.00017 3.13515 D74 0.00251 0.00001 0.00028 -0.00004 0.00023 0.00275 D75 0.00358 -0.00002 0.00025 -0.00064 -0.00039 0.00319 D76 -3.12888 -0.00002 0.00044 -0.00076 -0.00033 -3.12921 D77 -3.14050 -0.00002 0.00006 -0.00018 -0.00012 -3.14062 D78 0.00154 -0.00001 -0.00001 -0.00011 -0.00012 0.00142 D79 0.00158 -0.00000 0.00003 -0.00003 0.00000 0.00158 D80 -3.13956 0.00000 -0.00004 0.00004 0.00000 -3.13956 D81 -0.00154 0.00001 -0.00014 0.00040 0.00025 -0.00129 D82 -3.14044 0.00001 0.00000 0.00009 0.00009 -3.14034 D83 3.13083 0.00001 -0.00032 0.00051 0.00019 3.13102 D84 -0.00806 0.00000 -0.00018 0.00021 0.00003 -0.00803 D85 0.00133 0.00003 0.00016 0.00068 0.00084 0.00217 D86 -3.13476 -0.00001 0.00026 -0.00053 -0.00027 -3.13503 D87 3.13978 0.00003 -0.00007 0.00099 0.00092 3.14070 D88 0.00369 -0.00001 0.00002 -0.00021 -0.00019 0.00350 D89 -3.02845 -0.00003 -0.00087 -0.00118 -0.00205 -3.03050 D90 0.11409 -0.00002 -0.00099 -0.00084 -0.00183 0.11225 D91 0.11642 -0.00003 -0.00062 -0.00151 -0.00213 0.11429 D92 -3.02423 -0.00002 -0.00075 -0.00117 -0.00192 -3.02614 D93 3.14155 0.00001 -0.00009 0.00028 0.00019 -3.14145 D94 0.00074 -0.00001 0.00010 -0.00026 -0.00016 0.00058 D95 -0.00049 0.00000 -0.00002 0.00021 0.00019 -0.00031 D96 -3.14131 -0.00001 0.00017 -0.00033 -0.00016 -3.14147 D97 -3.14155 -0.00001 0.00015 -0.00046 -0.00031 3.14132 D98 -0.00074 0.00000 -0.00004 0.00008 0.00004 -0.00071 D99 -0.00263 -0.00001 0.00001 -0.00016 -0.00015 -0.00278 D100 3.13818 0.00001 -0.00018 0.00038 0.00020 3.13838 D101 -3.13592 0.00000 -0.00011 0.00013 0.00002 -3.13590 D102 0.01285 -0.00000 -0.00014 0.00003 -0.00011 0.01274 D103 0.00474 -0.00001 0.00001 -0.00020 -0.00019 0.00455 D104 -3.12968 -0.00001 -0.00001 -0.00030 -0.00032 -3.13000 D105 3.13698 -0.00000 0.00010 -0.00013 -0.00003 3.13695 D106 -0.00308 -0.00000 0.00015 -0.00021 -0.00007 -0.00315 D107 -0.00370 0.00001 -0.00002 0.00020 0.00018 -0.00352 D108 3.13943 0.00000 0.00003 0.00012 0.00014 3.13957 D109 -0.00268 0.00000 -0.00001 0.00012 0.00011 -0.00257 D110 -3.14034 -0.00000 0.00001 -0.00004 -0.00003 -3.14038 D111 3.13187 0.00001 0.00001 0.00022 0.00023 3.13210 D112 -0.00580 0.00000 0.00003 0.00006 0.00009 -0.00571 D113 0.00061 -0.00000 0.00003 -0.00011 -0.00009 0.00052 D114 -3.13988 -0.00000 -0.00004 0.00001 -0.00003 -3.13990 D115 3.14066 -0.00000 -0.00002 -0.00003 -0.00005 3.14061 D116 0.00018 0.00000 -0.00008 0.00009 0.00001 0.00019 D117 -0.00051 -0.00000 0.00002 -0.00003 -0.00001 -0.00053 D118 -3.14141 -0.00001 0.00008 -0.00020 -0.00013 -3.14154 D119 3.13716 0.00000 0.00000 0.00013 0.00013 3.13729 D120 -0.00374 -0.00000 0.00006 -0.00004 0.00001 -0.00373 D121 0.00154 0.00000 -0.00003 0.00003 -0.00000 0.00154 D122 -3.14075 0.00000 -0.00008 0.00020 0.00012 -3.14063 D123 -3.14116 -0.00000 0.00004 -0.00009 -0.00006 -3.14122 D124 -0.00026 0.00000 -0.00002 0.00008 0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010439 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-2.756998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750106 -1.700549 2.556548 2 9 0 -3.576894 -1.142920 1.754532 3 9 0 -7.062443 -1.207687 -1.386236 4 8 0 -0.922408 0.294126 -1.309378 5 7 0 -2.138648 2.083494 0.700016 6 7 0 1.561686 -1.012523 0.218875 7 7 0 -1.821276 2.806427 -0.408952 8 7 0 -3.451912 3.839023 0.755598 9 7 0 8.713672 0.922168 -1.611920 10 6 0 -1.589147 -0.203480 -0.159674 11 6 0 -0.888377 -1.553866 0.237010 12 6 0 -1.450232 0.829775 0.992427 13 6 0 -3.075425 -0.472850 -0.477843 14 6 0 -0.812574 -2.526786 -0.953124 15 6 0 0.483162 -1.368087 0.846681 16 6 0 -3.991322 -0.926974 0.472281 17 6 0 -3.579182 -0.279917 -1.768763 18 6 0 2.668186 -0.966544 1.047460 19 6 0 -5.326239 -1.181147 0.203761 20 6 0 -4.912537 -0.520243 -2.093006 21 6 0 -3.112673 2.717489 1.377272 22 6 0 2.413690 -1.307542 2.352686 23 6 0 -5.759090 -0.967105 -1.093858 24 6 0 3.972811 -0.569259 0.488531 25 6 0 -2.637952 3.845465 -0.331540 26 6 0 5.150467 -0.633033 1.253225 27 6 0 4.059142 -0.112668 -0.836920 28 6 0 6.370552 -0.250551 0.719298 29 6 0 5.275231 0.271801 -1.382644 30 6 0 6.442122 0.206465 -0.606760 31 6 0 7.696966 0.601829 -1.162012 32 1 0 -1.514893 -2.007242 1.006908 33 1 0 -0.392696 1.051085 1.137999 34 1 0 -1.861213 0.445141 1.923064 35 1 0 -0.178542 -2.124717 -1.742242 36 1 0 -1.806818 -2.715067 -1.362041 37 1 0 -0.394304 -3.479716 -0.622478 38 1 0 -1.094664 1.251337 -1.371372 39 1 0 -2.900274 0.060213 -2.538485 40 1 0 -5.994634 -1.530770 0.979086 41 1 0 -5.284766 -0.366605 -3.097511 42 1 0 -3.530991 2.339497 2.297167 43 1 0 3.090981 -1.346739 3.190654 44 1 0 -2.640929 4.624970 -1.078047 45 1 0 5.121240 -0.990395 2.274696 46 1 0 3.159913 -0.061089 -1.435571 47 1 0 7.268924 -0.306629 1.321006 48 1 0 5.325804 0.623212 -2.405626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435888 0.000000 3 F 8.764952 4.692299 0.000000 4 O 4.660624 4.301039 6.321501 0.000000 5 N 5.109852 3.686502 6.279178 2.952751 0.000000 6 N 2.568416 5.364723 8.774399 3.195875 4.848638 7 N 5.976540 4.833239 6.673682 2.816095 1.361311 8 N 7.182424 5.082641 6.564501 4.819627 2.193087 9 N 9.363395 12.909516 15.920836 9.661264 11.156459 10 C 3.884737 2.915110 5.698232 1.419145 2.504250 11 C 2.843659 3.114462 6.393267 2.409886 3.874008 12 C 3.700067 2.999170 6.426991 2.421534 1.459874 13 C 5.034824 2.384106 4.154693 2.432115 2.966445 14 C 3.929687 4.109495 6.402224 2.845440 5.074054 15 C 1.762225 4.166407 7.870693 3.063849 4.336912 16 C 5.236767 1.364753 3.600649 3.752816 3.542200 17 C 6.282456 3.627449 3.624940 2.756630 3.708870 18 C 2.548557 6.287454 10.033253 4.476197 5.703429 19 C 6.536616 2.338067 2.354400 4.884644 4.589650 20 C 7.421388 4.120099 2.365207 4.147095 4.719626 21 C 5.985884 3.906479 6.216483 4.229425 1.345120 22 C 1.721490 6.022623 10.187571 5.206305 5.912210 23 C 7.498869 3.592522 1.357238 5.003064 5.062780 24 C 3.992786 7.676581 11.211565 5.285933 6.665715 25 C 7.111839 5.487922 6.798739 4.063406 2.101893 26 C 4.711838 8.756604 12.508083 6.656303 7.798510 27 C 4.998671 8.129334 11.188855 5.020412 6.752622 28 C 6.088300 10.040902 13.630654 7.589431 8.823527 29 C 6.315391 9.497548 12.426065 6.198112 7.911087 30 C 6.785446 10.381581 13.600761 7.398491 8.880344 31 C 8.208989 11.774986 14.871610 8.626124 10.119377 32 H 2.761461 2.357507 6.094402 3.318511 4.149382 33 H 3.299965 3.915723 7.480598 2.615958 2.075102 34 H 3.438644 2.343907 6.382484 3.369398 2.063254 35 H 4.418359 4.973946 6.953832 2.567394 5.245539 36 H 4.787739 3.913801 5.467575 3.136909 5.233391 37 H 3.818549 4.608652 7.085868 3.872029 5.978380 38 H 5.248367 4.654589 6.454564 0.974560 2.464353 39 H 6.510370 4.509472 4.500988 2.340379 3.893793 40 H 6.928833 2.568504 2.615215 5.856175 5.292392 41 H 8.376603 5.202097 2.606917 4.760688 5.506565 42 H 5.892116 3.524739 6.214590 4.898512 2.134256 43 H 2.450912 6.823822 11.138190 6.249001 6.731923 44 H 8.044973 6.493696 7.325616 4.665087 3.142116 45 H 4.437406 8.715008 12.723670 7.142917 8.039551 46 H 4.942875 7.532044 10.286578 4.099689 6.102026 47 H 6.779718 10.886648 14.612637 8.624254 9.726291 48 H 7.138630 9.984195 12.564235 6.352181 8.215563 6 7 8 9 10 6 N 0.000000 7 N 5.140329 0.000000 8 N 6.997266 2.254197 0.000000 9 N 7.631890 10.769527 12.732424 0.000000 10 C 3.274997 3.029120 4.544166 10.465381 0.000000 11 C 2.509221 4.505522 5.993654 10.087052 1.572253 12 C 3.614429 2.451263 3.621931 10.492669 1.553786 13 C 4.720113 3.511595 4.500596 11.925394 1.543636 14 C 3.050194 5.454977 7.099955 10.152766 2.574952 15 C 1.297605 4.930884 6.527411 8.889954 2.581381 16 C 5.559446 4.407261 4.804784 13.006925 2.587132 17 C 5.560211 3.803267 4.832624 12.352485 2.560322 18 C 1.383115 6.042493 7.786800 6.869311 4.490471 19 C 6.890006 5.344243 5.386996 14.312223 3.879919 20 C 6.892220 4.843415 5.408435 13.710783 3.857853 21 C 6.091347 2.205949 1.326424 12.329675 3.635298 22 C 2.316484 6.518154 7.965118 7.770424 4.853207 23 C 7.437681 5.496820 5.642909 14.604746 4.340996 24 C 2.466317 6.765514 8.638911 5.395555 5.611537 25 C 6.445151 1.323840 1.358102 11.791709 4.186106 26 C 3.754096 7.949712 9.708132 4.829507 6.899507 27 C 2.856873 6.579027 8.635271 4.830752 5.689471 28 C 4.894508 8.816128 10.639865 3.507144 8.008222 29 C 4.243202 7.598211 9.667480 3.506911 6.988651 30 C 5.097672 8.665026 10.627483 2.585056 8.054144 31 C 6.492660 9.799198 11.766653 1.157033 9.374706 32 H 3.328033 5.026921 6.163927 10.957338 2.149414 33 H 2.987119 2.741373 4.156637 9.513391 2.165500 34 H 4.092101 3.318971 3.925778 11.160281 2.198301 35 H 2.848043 5.365857 7.247092 9.400637 2.861027 36 H 4.092038 5.603168 7.081442 11.134300 2.793051 37 H 3.258959 6.449608 8.050590 10.164192 3.517891 38 H 3.835381 1.967873 4.095941 9.816806 1.956838 39 H 5.353774 3.638797 5.043282 11.682690 2.728979 40 H 7.612127 6.176961 5.945591 15.134876 4.739914 41 H 7.634759 5.412232 5.991086 14.135919 4.723885 42 H 6.441327 3.234846 2.152038 12.931417 4.034050 43 H 3.358856 7.371311 8.696612 7.734811 5.868163 44 H 7.150197 2.103953 2.153523 11.955030 5.026289 45 H 4.110634 8.355618 9.956398 5.627544 7.181552 46 H 2.489326 5.838566 7.983002 5.642883 4.919529 47 H 5.855386 9.762972 11.508364 3.492748 8.981564 48 H 4.871572 7.735237 9.868286 3.492420 7.317395 11 12 13 14 15 11 C 0.000000 12 C 2.562827 0.000000 13 C 2.542202 2.549466 0.000000 14 C 1.539071 3.931702 3.092740 0.000000 15 C 1.512393 2.930845 3.901199 2.502162 0.000000 16 C 3.174368 3.132708 1.395647 3.833487 4.511736 17 C 3.589778 3.658964 1.399096 3.656202 4.952505 18 C 3.694714 4.493457 5.963166 4.307247 2.230667 19 C 4.453610 4.437255 2.456101 4.849979 5.847857 20 C 4.763530 4.830114 2.446626 4.704811 6.202755 21 C 4.948955 2.544657 3.690677 6.182525 5.468408 22 C 3.929428 4.620424 6.232093 4.777417 2.449215 23 C 5.083242 5.113475 2.797467 5.188491 6.549213 24 C 4.966272 5.623220 7.114830 5.367513 3.597784 25 C 5.704125 3.501136 4.342883 6.657624 6.189562 26 C 6.192597 6.765873 8.407589 6.634164 4.742290 27 C 5.263869 5.881148 7.152672 5.438298 4.147073 28 C 7.390756 7.899770 9.524130 7.718519 5.993869 29 C 6.629208 7.154309 8.432474 6.714011 5.533809 30 C 7.585969 8.076829 9.542630 7.760235 6.332528 31 C 8.961718 9.400255 10.847462 9.068855 7.743021 32 H 1.091245 2.837790 2.644636 2.145904 2.103905 33 H 2.800581 1.090207 3.482867 4.165364 2.589283 34 H 2.790200 1.087628 2.842775 4.266668 3.153172 35 H 2.178801 4.221923 3.566413 1.089202 2.777204 36 H 2.179194 4.270431 2.723730 1.091414 3.454970 37 H 2.166039 4.721717 4.031200 1.091948 2.717968 38 H 3.240156 2.427280 2.773919 3.811655 3.777654 39 H 3.788978 3.893866 2.135669 3.682992 4.994700 40 H 5.159949 5.120932 3.429813 5.619540 6.481191 41 H 5.644188 5.732589 3.428577 5.409740 7.058939 42 H 5.136724 2.882909 3.977124 6.452511 5.653628 43 H 4.960060 5.494727 7.228147 5.813875 3.506477 44 H 6.555824 4.484209 5.151389 7.382825 7.027179 45 H 6.370648 6.938405 8.661965 6.927443 4.867612 46 H 4.627587 5.286043 6.321885 4.700327 3.752587 47 H 8.322993 8.799038 10.500907 8.683973 6.884638 48 H 7.095014 7.583145 8.688978 7.050668 6.163922 16 17 18 19 20 16 C 0.000000 17 C 2.368717 0.000000 18 C 6.684418 6.887102 0.000000 19 C 1.385175 2.784829 8.041686 0.000000 20 C 2.755860 1.393099 8.217607 2.425507 0.000000 21 C 3.856571 4.370309 6.862886 4.634260 5.075948 22 C 6.686175 7.345535 1.372831 8.033701 8.605674 23 C 2.362076 2.383217 8.695069 1.384553 1.383704 24 C 7.972179 7.887439 1.473867 9.323510 9.252899 25 C 5.025327 4.468814 7.294667 5.725405 5.228375 26 C 9.179792 9.244667 2.513024 10.543394 10.605377 27 C 8.196772 7.696772 2.492940 9.503159 9.068345 28 C 10.386866 10.256146 3.785215 11.745071 11.631418 29 C 9.526112 8.879984 3.773008 10.817527 10.243171 30 C 10.550155 10.100166 4.284272 11.877572 11.474550 31 C 11.900598 11.326833 5.712284 13.215453 12.693516 32 H 2.754179 3.866431 4.310783 3.981687 4.833696 33 H 4.160049 4.513815 3.667154 5.495044 5.773857 34 H 2.919732 4.136026 4.824416 4.196095 5.135305 35 H 4.569025 3.868895 4.150621 5.583550 5.010796 36 H 3.366611 3.039187 5.374820 4.146199 3.872603 37 H 4.544615 4.657911 4.299252 5.503642 5.597800 38 H 4.066290 2.945418 4.992873 5.128766 4.270292 39 H 3.351065 1.081238 6.702312 3.866030 2.141163 40 H 2.152831 3.866486 8.681444 1.081720 3.410257 41 H 3.838024 2.163817 8.988335 3.400529 1.082215 42 H 3.769873 4.836883 7.135928 4.472158 5.418524 43 H 7.597682 8.380036 2.217337 8.933003 9.625822 44 H 5.920402 5.041361 7.998094 6.524179 5.715204 45 H 9.289322 9.620379 2.743019 10.652463 10.953289 46 H 7.451833 6.750875 2.688324 8.715315 8.112182 47 H 11.309213 11.279575 4.655868 12.674824 12.652632 48 H 9.873918 8.973294 4.638325 11.114433 10.306737 21 22 23 24 25 21 C 0.000000 22 C 6.906011 0.000000 23 C 5.165873 8.876311 0.000000 24 C 7.861084 2.539881 9.867732 0.000000 25 C 2.101839 7.699197 5.786490 7.991526 0.000000 26 C 8.917446 3.025512 11.164176 1.405595 9.122932 27 C 8.021680 3.782700 9.858689 1.404545 7.795723 28 C 9.958601 4.409302 12.285325 2.429813 9.951621 29 C 9.162720 4.963409 11.107409 2.430015 8.746105 30 C 10.076493 5.222912 12.267196 2.810499 9.786000 31 C 11.303640 6.626598 13.547385 4.238522 10.863765 32 H 5.001314 4.211231 4.848537 5.696614 6.107936 33 H 3.198816 3.861915 6.152436 4.701592 3.874181 34 H 2.650963 4.640180 5.127348 6.092843 4.153164 35 H 6.464321 4.914863 5.736112 4.962815 6.609225 36 H 6.222680 5.795948 4.329867 6.436865 6.692780 37 H 7.056477 4.631929 5.942755 5.364401 7.666608 38 H 3.711738 5.720579 5.172559 5.696763 3.192568 39 H 4.737022 7.350682 3.363801 7.536469 4.389482 40 H 5.148976 8.522706 2.161086 10.025722 6.472168 41 H 5.852633 9.479253 2.144811 9.929930 5.691903 42 H 1.078923 6.974468 5.234224 8.248580 3.158411 43 H 7.634895 1.078169 9.839965 2.946789 8.496205 44 H 3.144776 8.515504 6.402694 8.554282 1.079310 45 H 9.074750 2.727176 11.389876 2.164863 9.507001 46 H 7.414709 4.057263 8.971413 2.149699 7.077803 47 H 10.813233 5.063545 13.266385 3.409744 10.868164 48 H 9.481782 5.903367 11.274960 3.410090 8.837768 26 27 28 29 30 26 C 0.000000 27 C 2.414638 0.000000 28 C 1.385633 2.789882 0.000000 29 C 2.789641 1.387265 2.427084 0.000000 30 C 2.415094 2.415246 1.404428 1.402818 0.000000 31 C 3.720607 3.721553 2.454639 2.454057 1.428023 32 H 6.810003 6.169196 8.083868 7.550482 8.415374 33 H 5.794495 5.007343 6.900079 6.251905 7.104386 34 H 7.125644 6.555857 8.348353 7.866803 8.683453 35 H 6.292558 4.777647 7.243087 5.967935 7.110339 36 H 7.718698 6.438767 8.790631 7.686172 8.783554 37 H 6.508944 5.587144 7.615192 6.840713 7.766910 38 H 7.031431 5.357972 7.896583 6.444779 7.647191 39 H 8.925922 7.166498 9.831477 8.259517 9.541138 40 H 11.184559 10.314422 12.433997 11.654908 12.657243 41 H 11.309022 9.616828 12.264907 10.717363 12.002173 42 H 9.235445 8.570048 10.355606 9.765547 10.604037 43 H 2.916245 4.322223 4.250272 5.320307 5.297447 44 H 9.684383 8.209404 10.402305 9.039272 10.111731 45 H 1.082573 3.403030 2.127772 3.872078 3.388214 46 H 3.393972 1.081506 3.871376 2.142005 3.395792 47 H 2.144527 3.872592 1.082714 3.408683 2.159433 48 H 3.872478 2.146343 3.408828 1.082838 2.157721 31 32 33 34 35 31 C 0.000000 32 H 9.816813 0.000000 33 H 8.422263 3.260349 0.000000 34 H 10.044951 2.640731 1.772016 0.000000 35 H 8.354301 3.058996 4.292711 4.782261 0.000000 36 H 10.067956 2.489609 4.736438 4.558704 1.773231 37 H 9.078477 2.465522 4.860807 4.902663 1.771001 38 H 8.818076 4.056000 2.613389 3.477191 3.517750 39 H 10.699978 4.331681 4.559201 4.597090 3.579909 40 H 14.021134 4.505094 6.170328 4.677658 6.448668 41 H 13.160904 5.809465 6.624330 6.130728 5.567876 42 H 11.876550 4.962212 3.585048 2.552782 6.890932 43 H 6.630061 5.139950 4.700952 5.416811 5.968960 44 H 11.093457 7.042813 4.768445 5.204382 7.215454 45 H 4.580448 6.832242 5.988589 7.137160 6.746122 46 H 4.593380 5.622013 4.525619 6.062047 3.936736 47 H 2.678412 8.952441 7.783142 9.180798 8.255525 48 H 2.677582 8.084541 6.741037 8.391810 6.187812 36 37 38 39 40 36 H 0.000000 37 H 1.768286 0.000000 38 H 4.029840 4.840889 0.000000 39 H 3.206532 4.741526 2.457876 0.000000 40 H 4.941784 6.142238 6.105282 4.947686 0.000000 41 H 4.541283 6.303481 4.811886 2.486058 4.298586 42 H 6.473885 7.226781 4.536294 5.382980 4.773452 43 H 6.825525 5.588987 6.714291 8.408192 9.352716 44 H 7.392736 8.422636 3.722684 4.799703 7.305633 45 H 8.012387 6.709066 7.546962 9.413564 11.204163 46 H 5.631823 4.998058 4.452866 6.160926 9.581037 47 H 9.765676 8.518843 8.923327 10.883145 13.324317 48 H 7.944021 7.261767 6.533501 8.246392 12.010338 41 42 43 44 45 41 H 0.000000 42 H 6.285004 0.000000 43 H 10.519260 7.631328 0.000000 44 H 5.998661 4.172250 9.313319 0.000000 45 H 11.727519 9.270910 2.255639 10.150097 0.000000 46 H 8.612085 8.028969 4.802041 7.465705 4.298429 47 H 13.308721 11.162125 4.693892 11.326134 2.447368 48 H 10.679075 10.173726 6.339833 9.013621 4.954895 46 47 48 46 H 0.000000 47 H 4.954087 0.000000 48 H 2.469890 4.304429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703180 0.0616476 0.0586352 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.2795942007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.99D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000113 -0.000196 0.000292 Rot= 1.000000 -0.000031 -0.000011 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1177 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3475 3176. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531220 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011964 0.000034851 0.000027444 2 9 -0.000038678 -0.000006257 0.000010388 3 9 0.000092588 0.000019578 0.000019541 4 8 0.000132867 -0.000010591 0.000039534 5 7 -0.000093022 -0.000086052 -0.000148809 6 7 -0.000084944 0.000036430 0.000014319 7 7 0.000093230 0.000066499 0.000065188 8 7 0.000044414 -0.000067794 0.000016368 9 7 0.000016544 0.000021353 0.000010362 10 6 -0.000026317 0.000080098 -0.000047253 11 6 0.000021886 -0.000115458 0.000024860 12 6 0.000051430 0.000033245 0.000065224 13 6 -0.000045839 -0.000044082 -0.000008484 14 6 0.000003307 -0.000036067 -0.000053472 15 6 -0.000006225 -0.000030015 -0.000002820 16 6 -0.000092696 -0.000012367 -0.000002962 17 6 -0.000061566 0.000007310 -0.000043468 18 6 -0.000020646 -0.000021792 0.000044955 19 6 0.000106909 0.000000341 0.000086319 20 6 0.000049653 0.000007331 0.000017248 21 6 -0.000007197 0.000097948 0.000143193 22 6 0.000052182 -0.000018294 -0.000035570 23 6 -0.000133751 -0.000010188 -0.000078283 24 6 0.000050991 -0.000009180 0.000050234 25 6 -0.000066609 -0.000009607 -0.000029293 26 6 0.000033190 0.000002901 0.000038056 27 6 0.000045646 0.000051911 -0.000166322 28 6 0.000000671 -0.000030661 0.000077975 29 6 -0.000043710 -0.000000044 -0.000028349 30 6 -0.000014136 0.000022814 -0.000020466 31 6 -0.000069246 -0.000045614 -0.000010039 32 1 0.000044063 0.000035873 -0.000027266 33 1 0.000000842 -0.000005979 0.000012841 34 1 -0.000002422 0.000031470 -0.000036465 35 1 -0.000002259 -0.000008960 -0.000002602 36 1 0.000025603 -0.000003089 0.000006094 37 1 -0.000017368 0.000016887 0.000003596 38 1 -0.000038945 0.000020931 -0.000032944 39 1 -0.000014538 0.000005143 0.000017899 40 1 -0.000018137 -0.000004213 0.000000781 41 1 -0.000017668 -0.000000857 -0.000013781 42 1 0.000003605 0.000000355 -0.000007245 43 1 0.000020306 -0.000013564 -0.000002278 44 1 0.000006931 -0.000016324 -0.000000778 45 1 0.000005312 0.000008001 -0.000001926 46 1 0.000038741 0.000002776 0.000013408 47 1 -0.000000787 -0.000006520 0.000017127 48 1 -0.000012243 0.000009521 -0.000022080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166322 RMS 0.000047341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173383 RMS 0.000031638 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.57D-06 DEPred=-2.76D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 6.2942D-01 4.2177D-02 Trust test= 9.31D-01 RLast= 1.41D-02 DXMaxT set to 3.74D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00283 0.00439 0.00637 0.00745 Eigenvalues --- 0.00878 0.01068 0.01198 0.01477 0.01497 Eigenvalues --- 0.01598 0.01646 0.01696 0.01735 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02147 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02355 0.02458 0.02475 Eigenvalues --- 0.02515 0.02909 0.03607 0.04029 0.04751 Eigenvalues --- 0.04869 0.05273 0.05477 0.05559 0.05635 Eigenvalues --- 0.05865 0.06839 0.07687 0.09430 0.12912 Eigenvalues --- 0.14992 0.15915 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16025 0.16037 0.16090 0.16867 Eigenvalues --- 0.17254 0.18634 0.19215 0.21933 0.22216 Eigenvalues --- 0.22621 0.23048 0.23152 0.23635 0.23929 Eigenvalues --- 0.24083 0.24449 0.24659 0.24946 0.24974 Eigenvalues --- 0.25000 0.25000 0.25010 0.25218 0.25436 Eigenvalues --- 0.26341 0.26925 0.27811 0.28506 0.29246 Eigenvalues --- 0.30502 0.30945 0.31990 0.32363 0.34569 Eigenvalues --- 0.34676 0.34762 0.34850 0.35011 0.35183 Eigenvalues --- 0.35374 0.35584 0.35631 0.35637 0.35722 Eigenvalues --- 0.35788 0.35802 0.35917 0.36086 0.36215 Eigenvalues --- 0.36259 0.38054 0.40969 0.41428 0.41872 Eigenvalues --- 0.42196 0.42683 0.43384 0.45003 0.45491 Eigenvalues --- 0.46022 0.46446 0.46777 0.47106 0.47461 Eigenvalues --- 0.47657 0.48090 0.48334 0.49158 0.50737 Eigenvalues --- 0.51125 0.52718 0.53328 0.54020 0.58781 Eigenvalues --- 0.61227 0.65277 1.30013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.98649615D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35057 0.00316 -0.17202 -0.12184 -0.00949 RFO-DIIS coefs: -0.01156 -0.03883 Iteration 1 RMS(Cart)= 0.00258378 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000404 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 3.33012 0.00002 -0.00080 0.00049 -0.00031 3.32981 R2 3.25314 0.00003 -0.00016 0.00025 0.00009 3.25323 R3 2.57901 -0.00000 -0.00030 0.00017 -0.00013 2.57887 R4 2.56481 -0.00010 0.00079 -0.00064 0.00016 2.56497 R5 2.68180 0.00004 0.00046 -0.00020 0.00027 2.68206 R6 1.84165 0.00003 0.00009 -0.00001 0.00008 1.84173 R7 2.57250 -0.00001 0.00015 -0.00009 0.00006 2.57256 R8 2.75876 -0.00000 0.00034 -0.00026 0.00008 2.75884 R9 2.54191 0.00006 -0.00045 0.00038 -0.00007 2.54184 R10 2.45212 -0.00001 0.00028 -0.00021 0.00007 2.45219 R11 2.61371 0.00005 -0.00014 0.00012 -0.00002 2.61369 R12 2.50169 -0.00000 -0.00001 0.00001 0.00000 2.50170 R13 2.50658 -0.00005 0.00036 -0.00034 0.00002 2.50660 R14 2.56644 0.00001 -0.00007 0.00002 -0.00005 2.56639 R15 2.18648 0.00002 -0.00001 -0.00001 -0.00003 2.18645 R16 2.97113 0.00011 -0.00062 0.00079 0.00017 2.97130 R17 2.93623 0.00008 -0.00019 0.00027 0.00008 2.93631 R18 2.91705 0.00017 -0.00046 0.00089 0.00042 2.91747 R19 2.90842 0.00005 -0.00015 0.00028 0.00013 2.90855 R20 2.85801 0.00001 0.00010 -0.00001 0.00008 2.85809 R21 2.06215 -0.00006 0.00014 -0.00021 -0.00006 2.06209 R22 2.06019 0.00000 -0.00001 0.00003 0.00002 2.06021 R23 2.05532 -0.00004 0.00009 -0.00016 -0.00008 2.05524 R24 2.63739 0.00009 0.00008 0.00018 0.00026 2.63765 R25 2.64391 0.00005 -0.00027 0.00022 -0.00005 2.64386 R26 2.05829 -0.00000 -0.00002 -0.00001 -0.00003 2.05826 R27 2.06247 -0.00003 0.00008 -0.00011 -0.00004 2.06244 R28 2.06348 -0.00002 0.00003 -0.00007 -0.00003 2.06345 R29 2.61760 -0.00006 0.00011 -0.00017 -0.00006 2.61754 R30 2.63258 -0.00003 0.00024 -0.00016 0.00007 2.63265 R31 2.04324 -0.00002 0.00004 -0.00006 -0.00003 2.04322 R32 2.59427 -0.00003 0.00014 -0.00013 0.00001 2.59428 R33 2.78521 0.00006 -0.00010 0.00022 0.00013 2.78533 R34 2.61643 0.00006 -0.00017 0.00020 0.00004 2.61646 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04417 R36 2.61482 -0.00001 -0.00021 0.00008 -0.00014 2.61468 R37 2.04509 0.00002 -0.00008 0.00009 0.00001 2.04510 R38 2.03887 -0.00001 0.00004 -0.00003 0.00001 2.03888 R39 2.03744 0.00001 -0.00003 0.00005 0.00002 2.03747 R40 2.65619 0.00002 0.00002 0.00000 0.00002 2.65621 R41 2.65421 0.00014 -0.00024 0.00040 0.00016 2.65437 R42 2.03960 -0.00001 0.00004 -0.00004 0.00000 2.03960 R43 2.61847 -0.00006 0.00003 -0.00014 -0.00011 2.61835 R44 2.04577 -0.00000 0.00002 0.00001 0.00003 2.04580 R45 2.62155 -0.00007 0.00014 -0.00021 -0.00006 2.62149 R46 2.04375 -0.00004 0.00006 -0.00013 -0.00007 2.04368 R47 2.65398 0.00008 -0.00008 0.00018 0.00011 2.65409 R48 2.04603 0.00001 -0.00001 0.00004 0.00003 2.04607 R49 2.65094 0.00002 -0.00006 0.00005 -0.00001 2.65093 R50 2.04627 0.00002 -0.00004 0.00009 0.00005 2.04632 R51 2.69857 -0.00005 0.00007 -0.00012 -0.00005 2.69852 A1 1.55921 0.00001 0.00018 -0.00007 0.00010 1.55931 A2 1.88903 0.00002 -0.00059 0.00035 -0.00024 1.88879 A3 2.10516 0.00003 0.00037 -0.00019 0.00018 2.10534 A4 1.90570 0.00002 -0.00004 0.00019 0.00015 1.90585 A5 2.27232 -0.00005 -0.00033 -0.00001 -0.00034 2.27199 A6 1.96514 0.00001 -0.00016 0.00020 0.00003 1.96518 A7 1.79810 -0.00002 0.00014 -0.00021 -0.00007 1.79803 A8 1.79866 0.00003 0.00001 0.00015 0.00016 1.79883 A9 1.87146 -0.00002 0.00002 -0.00032 -0.00031 1.87115 A10 1.90236 -0.00000 -0.00015 -0.00037 -0.00052 1.90184 A11 1.92470 0.00002 -0.00013 0.00042 0.00029 1.92499 A12 1.92221 -0.00002 0.00051 -0.00048 0.00002 1.92223 A13 1.90845 0.00001 -0.00011 0.00031 0.00020 1.90865 A14 1.93366 0.00001 -0.00012 0.00042 0.00030 1.93396 A15 1.94958 0.00004 -0.00010 0.00034 0.00023 1.94982 A16 1.98275 -0.00003 0.00015 -0.00030 -0.00015 1.98260 A17 1.85349 -0.00001 0.00016 -0.00012 0.00004 1.85354 A18 1.92272 -0.00001 0.00028 -0.00020 0.00008 1.92281 A19 1.88726 -0.00000 -0.00038 0.00037 -0.00001 1.88725 A20 1.86219 0.00001 -0.00015 -0.00007 -0.00022 1.86197 A21 1.96103 0.00008 -0.00006 0.00016 0.00010 1.96113 A22 1.88582 -0.00001 0.00001 0.00011 0.00012 1.88594 A23 1.87225 -0.00005 -0.00010 -0.00021 -0.00031 1.87193 A24 1.89729 -0.00002 0.00022 -0.00022 -0.00001 1.89728 A25 1.94496 -0.00001 -0.00001 0.00010 0.00009 1.94505 A26 1.90084 0.00001 -0.00005 0.00007 0.00001 1.90085 A27 2.15116 0.00006 -0.00063 0.00060 -0.00004 2.15113 A28 2.10923 -0.00002 0.00036 -0.00029 0.00007 2.10931 A29 2.02275 -0.00004 0.00027 -0.00030 -0.00003 2.02271 A30 1.93430 0.00002 0.00009 -0.00001 0.00008 1.93438 A31 1.93254 0.00001 -0.00014 0.00016 0.00002 1.93256 A32 1.91387 -0.00002 0.00012 -0.00018 -0.00005 1.91381 A33 1.89919 -0.00001 -0.00010 0.00009 -0.00001 1.89918 A34 1.89499 0.00000 -0.00003 0.00005 0.00002 1.89501 A35 1.88793 -0.00000 0.00006 -0.00011 -0.00005 1.88788 A36 1.97712 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-0.00019 1.92577 A55 2.14707 0.00002 0.00004 0.00011 0.00015 2.14723 A56 2.21014 0.00002 -0.00008 0.00012 0.00004 2.21018 A57 1.92670 -0.00000 -0.00015 0.00005 -0.00010 1.92660 A58 2.10217 0.00001 0.00002 0.00011 0.00013 2.10230 A59 2.25430 -0.00001 0.00014 -0.00016 -0.00003 2.25428 A60 2.06543 0.00001 -0.00027 0.00017 -0.00010 2.06533 A61 2.08198 0.00000 -0.00014 0.00011 -0.00004 2.08194 A62 2.13578 -0.00001 0.00041 -0.00028 0.00014 2.13592 A63 2.12126 -0.00009 0.00019 -0.00043 -0.00024 2.12102 A64 2.09428 0.00007 -0.00006 0.00024 0.00018 2.09447 A65 2.06764 0.00003 -0.00013 0.00019 0.00006 2.06770 A66 1.99634 -0.00000 -0.00015 0.00009 -0.00006 1.99628 A67 2.12717 -0.00002 0.00014 -0.00018 -0.00004 2.12713 A68 2.15967 0.00002 0.00001 0.00008 0.00010 2.15977 A69 2.11248 -0.00002 0.00006 -0.00010 -0.00004 2.11244 A70 2.10098 0.00001 -0.00001 0.00006 0.00004 2.10102 A71 2.06971 0.00000 -0.00005 0.00004 -0.00000 2.06971 A72 2.11204 -0.00001 0.00007 -0.00010 -0.00003 2.11201 A73 2.07917 0.00002 0.00008 -0.00001 0.00006 2.07924 A74 2.09197 -0.00000 -0.00015 0.00011 -0.00004 2.09193 A75 2.09269 -0.00002 0.00009 -0.00012 -0.00002 2.09267 A76 2.09690 -0.00001 -0.00003 -0.00001 -0.00004 2.09686 A77 2.09359 0.00003 -0.00006 0.00013 0.00007 2.09365 A78 2.09289 -0.00004 0.00008 -0.00015 -0.00006 2.09283 A79 2.09730 0.00001 -0.00007 0.00004 -0.00003 2.09728 A80 2.09299 0.00003 -0.00001 0.00011 0.00009 2.09308 A81 2.08862 0.00006 -0.00018 0.00028 0.00010 2.08872 A82 2.09671 -0.00003 0.00013 -0.00016 -0.00003 2.09668 A83 2.09785 -0.00004 0.00005 -0.00012 -0.00007 2.09779 A84 3.14162 -0.00003 0.00012 -0.00144 -0.00132 3.14030 A85 3.14160 -0.00003 0.00015 -0.00149 -0.00133 3.14026 D1 0.00940 -0.00003 0.00008 -0.00090 -0.00082 0.00858 D2 3.11355 -0.00002 0.00049 -0.00104 -0.00055 3.11300 D3 -0.00617 0.00002 0.00009 0.00060 0.00069 -0.00548 D4 3.13148 0.00002 0.00002 0.00068 0.00070 3.13218 D5 -2.77150 -0.00001 -0.00418 0.00046 -0.00373 -2.77523 D6 -0.69102 -0.00005 -0.00365 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0.00620 D25 -3.13930 0.00002 0.00003 0.00040 0.00043 -3.13888 D26 0.00421 -0.00001 -0.00023 0.00000 -0.00022 0.00399 D27 3.13980 0.00001 0.00052 -0.00020 0.00032 3.14011 D28 -0.00599 -0.00002 0.00011 -0.00065 -0.00054 -0.00652 D29 3.13855 0.00001 0.00013 -0.00004 0.00008 3.13863 D30 -0.92023 -0.00002 -0.00064 -0.00001 -0.00065 -0.92088 D31 1.26782 -0.00002 -0.00023 -0.00024 -0.00047 1.26735 D32 -2.97399 -0.00003 -0.00022 -0.00057 -0.00080 -2.97478 D33 -2.98789 0.00001 -0.00075 0.00089 0.00014 -2.98775 D34 -0.79985 0.00001 -0.00034 0.00066 0.00032 -0.79953 D35 1.24153 -0.00000 -0.00033 0.00033 -0.00000 1.24153 D36 1.16659 0.00000 -0.00085 0.00048 -0.00038 1.16621 D37 -2.92855 0.00000 -0.00044 0.00024 -0.00020 -2.92875 D38 -0.88717 -0.00001 -0.00044 -0.00008 -0.00052 -0.88769 D39 1.13935 0.00004 0.00038 0.00069 0.00107 1.14042 D40 -0.94698 0.00002 0.00026 0.00060 0.00086 -0.94612 D41 -3.04201 0.00003 0.00020 0.00060 0.00079 -3.04121 D42 -3.09524 -0.00000 0.00060 -0.00020 0.00040 -3.09484 D43 1.10162 -0.00002 0.00048 -0.00029 0.00019 1.10181 D44 -0.99341 -0.00002 0.00042 -0.00029 0.00013 -0.99329 D45 -0.98155 0.00001 0.00072 0.00014 0.00086 -0.98068 D46 -3.06787 -0.00001 0.00060 0.00005 0.00065 -3.06722 D47 1.12028 -0.00001 0.00054 0.00005 0.00059 1.12087 D48 -3.10473 -0.00000 -0.00003 0.00035 0.00033 -3.10441 D49 0.04722 -0.00001 0.00033 -0.00039 -0.00005 0.04717 D50 1.12477 0.00000 0.00010 0.00031 0.00041 1.12518 D51 -2.00646 -0.00000 0.00046 -0.00043 0.00003 -2.00642 D52 -0.99703 0.00001 -0.00038 0.00044 0.00006 -0.99697 D53 2.15493 0.00001 -0.00002 -0.00030 -0.00032 2.15461 D54 1.12827 -0.00000 0.00013 0.00055 0.00068 1.12895 D55 -0.98108 -0.00001 0.00028 0.00034 0.00063 -0.98045 D56 -3.06307 -0.00000 0.00022 0.00049 0.00072 -3.06236 D57 -1.09260 0.00001 -0.00020 0.00084 0.00064 -1.09196 D58 3.08124 0.00000 -0.00005 0.00063 0.00058 3.08182 D59 0.99924 0.00001 -0.00011 0.00078 0.00067 0.99991 D60 -3.12155 0.00001 0.00004 0.00083 0.00086 -3.12068 D61 1.05229 -0.00000 0.00019 0.00062 0.00081 1.05310 D62 -1.02970 0.00001 0.00013 0.00077 0.00090 -1.02881 D63 1.92199 -0.00002 -0.00108 -0.00015 -0.00123 1.92076 D64 -1.26231 -0.00001 -0.00061 -0.00030 -0.00091 -1.26322 D65 -2.15889 0.00001 -0.00088 -0.00009 -0.00097 -2.15986 D66 0.94000 0.00001 -0.00041 -0.00024 -0.00065 0.93935 D67 -0.11431 0.00000 -0.00127 0.00021 -0.00106 -0.11537 D68 2.98458 0.00001 -0.00080 0.00005 -0.00075 2.98384 D69 0.00714 0.00000 -0.00014 -0.00004 -0.00017 0.00697 D70 -3.13508 -0.00000 -0.00003 -0.00015 -0.00018 -3.13526 D71 3.13884 0.00001 -0.00048 0.00067 0.00019 3.13903 D72 -0.00338 0.00001 -0.00037 0.00055 0.00018 -0.00320 D73 3.13515 0.00000 0.00001 0.00007 0.00008 3.13523 D74 0.00275 -0.00000 0.00005 0.00002 0.00007 0.00282 D75 0.00319 -0.00001 0.00035 -0.00062 -0.00027 0.00292 D76 -3.12921 -0.00001 0.00039 -0.00067 -0.00028 -3.12949 D77 -3.14062 -0.00000 0.00026 -0.00028 -0.00003 -3.14065 D78 0.00142 -0.00000 0.00013 -0.00014 -0.00001 0.00141 D79 0.00158 -0.00000 0.00016 -0.00018 -0.00002 0.00156 D80 -3.13956 0.00000 0.00003 -0.00004 -0.00001 -3.13957 D81 -0.00129 0.00000 -0.00012 0.00032 0.00020 -0.00109 D82 -3.14034 0.00000 -0.00012 0.00019 0.00007 -3.14027 D83 3.13102 0.00001 -0.00016 0.00037 0.00021 3.13123 D84 -0.00803 0.00000 -0.00016 0.00024 0.00008 -0.00795 D85 0.00217 -0.00001 -0.00023 -0.00022 -0.00046 0.00171 D86 -3.13503 -0.00001 -0.00016 -0.00031 -0.00047 -3.13550 D87 3.14070 -0.00001 0.00001 -0.00009 -0.00008 3.14062 D88 0.00350 -0.00000 0.00009 -0.00018 -0.00009 0.00341 D89 -3.03050 -0.00002 -0.00176 -0.00098 -0.00275 -3.03324 D90 0.11225 -0.00002 -0.00174 -0.00091 -0.00265 0.10960 D91 0.11429 -0.00002 -0.00202 -0.00112 -0.00314 0.11115 D92 -3.02614 -0.00002 -0.00200 -0.00105 -0.00305 -3.02919 D93 -3.14145 0.00000 0.00005 0.00005 0.00010 -3.14135 D94 0.00058 -0.00000 0.00010 -0.00017 -0.00006 0.00051 D95 -0.00031 -0.00000 0.00018 -0.00009 0.00009 -0.00022 D96 -3.14147 -0.00000 0.00023 -0.00031 -0.00008 -3.14155 D97 3.14132 -0.00000 -0.00006 -0.00012 -0.00019 3.14114 D98 -0.00071 0.00000 -0.00012 0.00010 -0.00002 -0.00073 D99 -0.00278 -0.00000 -0.00007 0.00001 -0.00006 -0.00284 D100 3.13838 0.00000 -0.00012 0.00022 0.00010 3.13848 D101 -3.13590 -0.00000 -0.00006 -0.00002 -0.00008 -3.13598 D102 0.01274 -0.00000 -0.00014 -0.00009 -0.00024 0.01250 D103 0.00455 -0.00000 -0.00008 -0.00009 -0.00017 0.00438 D104 -3.13000 -0.00000 -0.00017 -0.00016 -0.00033 -3.13032 D105 3.13695 0.00000 0.00005 0.00001 0.00007 3.13702 D106 -0.00315 0.00000 0.00007 -0.00007 0.00000 -0.00315 D107 -0.00352 0.00000 0.00007 0.00008 0.00016 -0.00336 D108 3.13957 0.00000 0.00009 -0.00000 0.00009 3.13966 D109 -0.00257 0.00000 0.00004 0.00005 0.00009 -0.00248 D110 -3.14038 -0.00000 -0.00003 -0.00001 -0.00003 -3.14041 D111 3.13210 0.00000 0.00012 0.00012 0.00024 3.13234 D112 -0.00571 0.00000 0.00006 0.00006 0.00012 -0.00559 D113 0.00052 -0.00000 -0.00002 -0.00003 -0.00005 0.00047 D114 -3.13990 0.00000 -0.00004 0.00002 -0.00003 -3.13993 D115 3.14061 0.00000 -0.00004 0.00005 0.00001 3.14062 D116 0.00019 0.00000 -0.00007 0.00010 0.00004 0.00022 D117 -0.00053 0.00000 0.00002 0.00000 0.00002 -0.00050 D118 -3.14154 -0.00000 -0.00001 -0.00003 -0.00004 -3.14159 D119 3.13729 0.00000 0.00008 0.00006 0.00014 3.13743 D120 -0.00373 0.00000 0.00005 0.00002 0.00007 -0.00365 D121 0.00154 -0.00000 -0.00003 -0.00001 -0.00004 0.00150 D122 -3.14063 0.00000 0.00000 0.00002 0.00003 -3.14060 D123 -3.14122 -0.00000 -0.00000 -0.00006 -0.00006 -3.14128 D124 -0.00020 -0.00000 0.00003 -0.00002 0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014095 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-9.868106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750183 -1.698273 2.556483 2 9 0 -3.578108 -1.143639 1.753738 3 9 0 -7.062573 -1.207651 -1.388043 4 8 0 -0.922063 0.295091 -1.308789 5 7 0 -2.139989 2.083238 0.701085 6 7 0 1.561804 -1.011815 0.218513 7 7 0 -1.825147 2.805907 -0.408812 8 7 0 -3.451732 3.839577 0.760318 9 7 0 8.715715 0.919772 -1.610389 10 6 0 -1.589448 -0.203272 -0.159614 11 6 0 -0.888123 -1.553607 0.236622 12 6 0 -1.450675 0.829789 0.992737 13 6 0 -3.075776 -0.472904 -0.478411 14 6 0 -0.811872 -2.526409 -0.953668 15 6 0 0.483302 -1.367280 0.846492 16 6 0 -3.991996 -0.927368 0.471444 17 6 0 -3.579275 -0.279485 -1.769332 18 6 0 2.668389 -0.965652 1.046958 19 6 0 -5.326784 -1.181539 0.202441 20 6 0 -4.912532 -0.519915 -2.094064 21 6 0 -3.111184 2.718142 1.381474 22 6 0 2.413999 -1.306200 2.352328 23 6 0 -5.759204 -0.967148 -1.095284 24 6 0 3.973261 -0.569103 0.487906 25 6 0 -2.641408 3.845131 -0.329506 26 6 0 5.150149 -0.629865 1.254044 27 6 0 4.060625 -0.116264 -0.838856 28 6 0 6.370500 -0.248291 0.720231 29 6 0 5.277016 0.267285 -1.384469 30 6 0 6.443111 0.204849 -0.607159 31 6 0 7.698262 0.599319 -1.162288 32 1 0 -1.514302 -2.007407 1.006499 33 1 0 -0.393190 1.051563 1.138044 34 1 0 -1.861213 0.444844 1.923395 35 1 0 -0.177460 -2.124369 -1.742471 36 1 0 -1.805928 -2.714581 -1.363043 37 1 0 -0.393888 -3.479405 -0.622910 38 1 0 -1.097553 1.251664 -1.372217 39 1 0 -2.900280 0.061135 -2.538741 40 1 0 -5.995478 -1.531408 0.977407 41 1 0 -5.284534 -0.365949 -3.098609 42 1 0 -3.526918 2.340722 2.302779 43 1 0 3.091483 -1.345545 3.190148 44 1 0 -2.646315 4.624323 -1.076330 45 1 0 5.120067 -0.984010 2.276628 46 1 0 3.162025 -0.066947 -1.438569 47 1 0 7.268271 -0.301989 1.323082 48 1 0 5.328389 0.615753 -2.408446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.765795 4.692161 0.000000 4 O 4.659425 4.301581 6.322213 0.000000 5 N 5.108368 3.686326 6.279032 2.953034 0.000000 6 N 2.568279 5.365911 8.774922 3.195349 4.849279 7 N 5.976030 4.832020 6.670696 2.815976 1.361341 8 N 7.179839 5.082844 6.567202 4.821184 2.192921 9 N 9.363048 12.911743 15.922617 9.662709 11.159878 10 C 3.884081 2.915472 5.698501 1.419286 2.504401 11 C 2.843718 3.115403 6.393985 2.409800 3.874214 12 C 3.698672 2.999919 6.427494 2.421231 1.459914 13 C 5.034886 2.384264 4.154736 2.432658 2.966610 14 C 3.930266 4.110251 6.403051 2.845895 5.074540 15 C 1.762059 4.167513 7.871395 3.063294 4.336920 16 C 5.237361 1.364682 3.600651 3.753416 3.542092 17 C 6.282503 3.627504 3.624947 2.757356 3.709038 18 C 2.548512 6.288875 10.033913 4.475529 5.704021 19 C 6.537435 2.337910 2.354418 4.885266 4.589453 20 C 7.421756 4.120110 2.365190 4.147859 4.719773 21 C 5.982936 3.907678 6.220574 4.230951 1.345084 22 C 1.721536 6.024126 10.188499 5.205499 5.912166 23 C 7.499471 3.592388 1.357321 5.003675 5.062658 24 C 3.992777 7.678256 11.212340 5.285749 6.667248 25 C 7.110636 5.486815 6.796897 4.064225 2.101857 26 C 4.711426 8.757633 12.508598 6.655480 7.798257 27 C 4.999011 8.131869 11.190097 5.021676 6.756985 28 C 6.087875 10.042141 13.631311 7.589048 8.824104 29 C 6.315595 9.500120 12.427426 6.199603 7.915756 30 C 6.785273 10.383501 13.601780 7.399068 8.883099 31 C 8.208775 11.776996 14.872738 8.626935 10.122517 32 H 2.761505 2.358762 6.095634 3.318554 4.149475 33 H 3.298617 3.916848 7.481031 2.615139 2.075233 34 H 3.437025 2.345164 6.383612 3.369191 2.063030 35 H 4.418494 4.974909 6.954910 2.568327 5.246566 36 H 4.788452 3.914436 5.468435 3.137242 5.233669 37 H 3.819670 4.609069 7.086441 3.872496 5.978699 38 H 5.248900 4.654270 6.452127 0.974603 2.465111 39 H 6.510200 4.509580 4.500957 2.341123 3.894023 40 H 6.930027 2.568410 2.615122 5.856819 5.292147 41 H 8.376931 5.202111 2.606899 4.761469 5.506756 42 H 5.888246 3.527725 6.222056 4.900337 2.134313 43 H 2.451047 6.825503 11.139286 6.248254 6.732035 44 H 8.044175 6.492065 7.322051 4.665761 3.142083 45 H 4.436707 8.715340 12.723857 7.141334 8.037335 46 H 4.943546 7.535217 10.288157 4.102156 6.108418 47 H 6.779112 10.887506 14.613128 8.623504 9.725819 48 H 7.138992 9.987238 12.565905 6.354543 8.221883 6 7 8 9 10 6 N 0.000000 7 N 5.141982 0.000000 8 N 6.997507 2.254133 0.000000 9 N 7.632453 10.775484 12.735473 0.000000 10 C 3.275227 3.028665 4.545218 10.467204 0.000000 11 C 2.509186 4.505548 5.994396 10.087753 1.572344 12 C 3.614687 2.451451 3.621750 10.494753 1.553829 13 C 4.720517 3.509918 4.502587 11.927287 1.543860 14 C 3.049975 5.455015 7.101577 10.152948 2.575289 15 C 1.297644 4.931553 6.527119 8.890415 2.581367 16 C 5.560199 4.405387 4.806152 13.008915 2.587429 17 C 5.560443 3.801003 4.835501 12.354361 2.560549 18 C 1.383105 6.044484 7.786416 6.869240 4.490680 19 C 6.890698 5.341799 5.388753 14.314106 3.880177 20 C 6.892533 4.840776 5.411710 13.712612 3.858141 21 C 6.091131 2.206064 1.326433 12.331298 3.636659 22 C 2.316477 6.519484 7.963688 7.769793 4.853235 23 C 7.438092 5.493996 5.645555 14.606473 4.341180 24 C 2.466514 6.768776 8.639514 5.395410 5.612205 25 C 6.446490 1.323842 1.358077 11.797568 4.186292 26 C 3.754254 7.951375 9.706288 4.829038 6.899462 27 C 2.857297 6.585312 8.639534 4.830993 5.691421 28 C 4.894716 8.818814 10.639009 3.506593 8.008553 29 C 4.243636 7.605079 9.672251 3.507339 6.990710 30 C 5.097956 8.670002 10.629636 2.585017 8.055362 31 C 6.492956 9.804696 11.769369 1.157020 9.376090 32 H 3.327845 5.026701 6.164533 10.957632 2.149504 33 H 2.987486 2.742441 4.155764 9.515430 2.165539 34 H 4.092130 3.318902 3.925138 11.161746 2.198371 35 H 2.847504 5.366670 7.249377 9.400681 2.861776 36 H 4.091742 5.602385 7.083384 11.134391 2.793167 37 H 3.259099 6.449767 8.051785 10.164288 3.518104 38 H 3.837440 1.968049 4.097214 9.821767 1.956836 39 H 5.353865 3.636796 5.046238 11.684623 2.729183 40 H 7.613042 6.174591 5.946870 15.136847 4.740238 41 H 7.634972 5.409533 5.994742 14.137710 4.724174 42 H 6.440401 3.234988 2.152070 12.931127 4.035973 43 H 3.358855 7.372945 8.695012 7.733615 5.868288 44 H 7.151988 2.103933 2.153555 11.962634 5.026232 45 H 4.110699 8.355301 9.951981 5.626897 7.180697 46 H 2.489860 5.846843 7.989857 5.643279 4.922480 47 H 5.855569 9.764668 11.505987 3.491854 8.981499 48 H 4.872068 7.743925 9.875456 3.493322 7.320144 11 12 13 14 15 11 C 0.000000 12 C 2.562957 0.000000 13 C 2.542640 2.549949 0.000000 14 C 1.539140 3.932001 3.093221 0.000000 15 C 1.512437 2.930660 3.901579 2.502326 0.000000 16 C 3.175113 3.133315 1.395787 3.834197 4.512481 17 C 3.590200 3.659296 1.399070 3.656841 4.952814 18 C 3.694741 4.493688 5.963638 4.307051 2.230716 19 C 4.454359 4.437818 2.456168 4.850742 5.848624 20 C 4.764083 4.830579 2.446675 4.705521 6.203219 21 C 4.949800 2.544461 3.693670 6.184258 5.467834 22 C 3.929559 4.620243 6.232584 4.777528 2.449258 23 C 5.083830 5.113925 2.797426 5.189166 6.549769 24 C 4.966433 5.624130 7.115613 5.367186 3.597983 25 C 5.704461 3.501208 4.342381 6.658325 6.189993 26 C 6.192671 6.765334 8.407846 6.634498 4.742292 27 C 5.264287 5.884231 7.154393 5.437206 4.147611 28 C 7.390895 7.899828 9.524669 7.718693 5.993928 29 C 6.629671 7.157468 8.434332 6.713038 5.534319 30 C 7.586246 8.078494 9.543853 7.759808 6.332773 31 C 8.962034 9.402143 10.848836 9.068411 7.743278 32 H 1.091212 2.837943 2.645347 2.145933 2.103755 33 H 2.800791 1.090216 3.483274 4.165626 2.589217 34 H 2.790325 1.087588 2.843607 4.266961 3.152819 35 H 2.178904 4.222498 3.567271 1.089185 2.777143 36 H 2.179256 4.270651 2.724005 1.091395 3.455118 37 H 2.166048 4.721893 4.031433 1.091931 2.718396 38 H 3.240644 2.428103 2.772434 3.811907 3.778974 39 H 3.789302 3.894036 2.135640 3.683652 4.994878 40 H 5.160845 5.121593 3.429941 5.620395 6.482181 41 H 5.644708 5.733008 3.428628 5.410459 7.059350 42 H 5.137903 2.882692 3.981839 6.454835 5.652603 43 H 4.960229 5.494715 7.228756 5.813934 3.506537 44 H 6.556058 4.484315 5.150113 7.383305 7.027877 45 H 6.370590 6.936346 8.661600 6.928327 4.867419 46 H 4.628189 5.290783 6.324308 4.698505 3.753389 47 H 8.323083 8.798300 10.501138 8.684489 6.884605 48 H 7.095600 7.587461 8.691386 7.049281 6.164569 16 17 18 19 20 16 C 0.000000 17 C 2.368790 0.000000 18 C 6.685313 6.887351 0.000000 19 C 1.385144 2.784848 8.042549 0.000000 20 C 2.755945 1.393138 8.217972 2.425550 0.000000 21 C 3.859239 4.374066 6.861902 4.637511 5.080278 22 C 6.687154 7.345853 1.372836 8.034755 8.606202 23 C 2.362041 2.383130 8.695603 1.384573 1.383631 24 C 7.973328 7.887953 1.473934 9.324559 9.253448 25 C 5.024177 4.468238 7.296041 5.723777 5.227360 26 C 9.180403 9.244804 2.512921 10.544019 10.605634 27 C 8.198749 7.698084 2.493206 9.504870 9.069511 28 C 10.387703 10.256554 3.785100 11.745872 11.631889 29 C 9.528179 8.881496 3.773182 10.819332 10.244516 30 C 10.551624 10.101160 4.284239 11.878887 11.475486 31 C 11.902184 11.328002 5.712226 13.216874 12.694605 32 H 2.755311 3.867177 4.310660 3.982912 4.834676 33 H 4.160761 4.513940 3.667522 5.495675 5.774125 34 H 2.920850 4.136740 4.824410 4.197259 5.136272 35 H 4.570002 3.869969 4.149987 5.584546 5.011866 36 H 3.367249 3.039658 5.374604 4.146973 3.873234 37 H 4.544985 4.658375 4.299413 5.504076 5.598305 38 H 4.065103 2.942967 4.995119 5.127028 4.267741 39 H 3.351148 1.081225 6.702357 3.866037 2.141148 40 H 2.152859 3.866513 8.682597 1.081726 3.410253 41 H 3.838114 2.163877 8.988568 3.400574 1.082220 42 H 3.774984 4.842553 7.133795 4.478533 5.425441 43 H 7.598809 8.380449 2.217339 8.934232 9.626464 44 H 5.918423 5.039643 8.000140 6.521365 5.712679 45 H 9.289327 9.620015 2.742837 10.652603 10.953144 46 H 7.454428 6.752755 2.688716 8.717518 8.113774 47 H 11.309731 11.279751 4.655708 12.675364 12.652919 48 H 9.876465 8.975321 4.638562 11.116641 10.308493 21 22 23 24 25 21 C 0.000000 22 C 6.904023 0.000000 23 C 5.169883 8.877062 0.000000 24 C 7.860904 2.539819 9.868425 0.000000 25 C 2.101963 7.699713 5.784902 7.994215 0.000000 26 C 8.914876 3.024924 11.164545 1.405605 9.123682 27 C 8.024872 3.782985 9.859959 1.404632 7.801880 28 C 9.956872 4.408719 12.285868 2.429742 9.953518 29 C 9.166191 4.963504 11.108807 2.430043 8.753020 30 C 10.077493 5.222602 12.268183 2.810396 9.790670 31 C 11.305054 6.626232 13.548494 4.238393 10.869111 32 H 5.002145 4.211235 4.849621 5.696578 6.107984 33 H 3.197535 3.861845 6.152808 4.702674 3.874558 34 H 2.650281 4.639782 5.128399 6.093423 4.152856 35 H 6.466505 4.914514 5.737062 4.962048 6.610782 36 H 6.224994 5.796146 4.330544 6.436467 6.692985 37 H 7.057680 4.632396 5.943163 5.364305 7.667220 38 H 3.713231 5.722404 5.170184 5.699861 3.193243 39 H 4.740490 7.350763 3.363686 7.536800 4.389345 40 H 5.151805 8.524109 2.161079 10.027033 6.470315 41 H 5.857150 9.479673 2.144776 9.930314 5.690979 42 H 1.078927 6.971155 5.241368 8.247032 3.158528 43 H 7.632689 1.078181 9.840872 2.946610 8.496888 44 H 3.144906 8.516664 6.399608 8.557879 1.079310 45 H 9.069770 2.726231 11.389846 2.164911 9.505420 46 H 7.420412 4.057855 8.973100 2.149784 7.086198 47 H 10.810074 5.062780 13.266727 3.409686 10.868827 48 H 9.487356 5.903603 11.276732 3.410148 8.846950 26 27 28 29 30 26 C 0.000000 27 C 2.414763 0.000000 28 C 1.385572 2.789929 0.000000 29 C 2.789754 1.387231 2.427197 0.000000 30 C 2.415073 2.415168 1.404483 1.402813 0.000000 31 C 3.720542 3.721433 2.454643 2.453985 1.427998 32 H 6.809831 6.169406 8.083720 7.550692 8.415366 33 H 5.793899 5.010831 6.900123 6.255350 7.106171 34 H 7.124761 6.558433 8.348001 7.869422 8.684647 35 H 6.292541 4.776021 7.242952 5.966531 7.109582 36 H 7.718950 6.437583 8.790710 7.685056 8.782999 37 H 6.509930 5.585700 7.615844 6.839358 7.766501 38 H 7.033576 5.363069 7.899368 6.450139 7.651324 39 H 8.925923 7.167655 9.831785 8.260933 9.542044 40 H 11.185450 10.316329 12.435028 11.656881 12.658749 41 H 11.309193 9.617735 12.265284 10.718471 12.002949 42 H 9.231236 8.571900 10.352117 9.767508 10.603357 43 H 2.915270 4.322411 4.249283 5.320234 5.296855 44 H 9.686175 8.216605 10.405428 9.047536 10.117783 45 H 1.082590 3.403181 2.127730 3.872209 3.388224 46 H 3.394066 1.081467 3.871384 2.141921 3.395679 47 H 2.144461 3.872656 1.082731 3.408813 2.159539 48 H 3.872618 2.146319 3.408986 1.082865 2.157795 31 32 33 34 35 31 C 0.000000 32 H 9.816821 0.000000 33 H 8.424230 3.260597 0.000000 34 H 10.046335 2.640943 1.771997 0.000000 35 H 8.353567 3.059029 4.293071 4.782725 0.000000 36 H 10.067366 2.489954 4.736571 4.559134 1.773196 37 H 9.077985 2.465173 4.861136 4.902698 1.770983 38 H 8.822471 4.056293 2.614877 3.477815 3.518702 39 H 10.701091 4.332266 4.559078 4.597559 3.581093 40 H 14.022724 4.506480 6.171156 4.678954 6.449703 41 H 13.161842 5.810417 6.624486 6.131642 5.568964 42 H 11.876188 4.963587 3.583125 2.552031 6.893473 43 H 6.629374 5.140003 4.701086 5.416581 5.968525 44 H 11.100374 7.042689 4.769133 5.204112 7.216913 45 H 4.580411 6.831941 5.986312 7.134750 6.746656 46 H 4.593221 5.622435 4.530956 6.066107 3.934146 47 H 2.678491 8.952221 7.782309 9.179631 8.255762 48 H 2.677588 8.084876 6.745664 8.395500 6.185965 36 37 38 39 40 36 H 0.000000 37 H 1.768222 0.000000 38 H 4.029017 4.841448 0.000000 39 H 3.206941 4.742134 2.455190 0.000000 40 H 4.942664 6.142761 6.103760 4.947700 0.000000 41 H 4.541912 6.304056 4.809148 2.486066 4.298562 42 H 6.477357 7.228376 4.538002 5.387904 4.779519 43 H 6.825719 5.589327 6.716301 8.408337 9.354337 44 H 7.392426 8.423148 3.723042 4.798523 7.302586 45 H 8.013207 6.711037 7.547921 9.413080 11.204595 46 H 5.629941 4.995468 4.459501 6.162656 9.583394 47 H 9.766113 8.520068 8.925553 10.883243 13.325089 48 H 7.942447 7.259678 6.539945 8.248368 12.012671 41 42 43 44 45 41 H 0.000000 42 H 6.292081 0.000000 43 H 10.519778 7.627531 0.000000 44 H 5.996051 4.172371 9.314745 0.000000 45 H 11.727357 9.264171 2.253969 10.149503 0.000000 46 H 8.613333 8.033462 4.802584 7.475028 4.298561 47 H 13.308958 11.157054 4.692601 11.328051 2.447281 48 H 10.680553 10.177800 6.339928 9.024359 4.955054 46 47 48 46 H 0.000000 47 H 4.954112 0.000000 48 H 2.469792 4.304613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703293 0.0616234 0.0586292 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.1194472507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000079 0.000104 0.000044 Rot= 1.000000 -0.000044 0.000011 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1639 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2523 995. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531316 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019373 -0.000048544 0.000080495 2 9 0.000014572 -0.000001083 0.000025482 3 9 0.000136716 0.000021478 0.000025568 4 8 0.000004385 -0.000036352 0.000028005 5 7 0.000050984 -0.000095093 -0.000100539 6 7 -0.000055488 -0.000016481 -0.000009452 7 7 -0.000027214 -0.000023952 0.000032554 8 7 -0.000040036 -0.000031849 0.000020417 9 7 0.000029708 -0.000004187 -0.000066582 10 6 0.000021098 0.000098573 -0.000108927 11 6 0.000007315 -0.000069786 0.000041949 12 6 0.000001907 0.000017290 0.000059200 13 6 -0.000002873 -0.000027797 0.000098671 14 6 -0.000000843 0.000005088 -0.000018959 15 6 0.000022684 0.000041812 -0.000077053 16 6 -0.000036208 0.000012045 -0.000064116 17 6 -0.000050943 -0.000006156 -0.000047872 18 6 0.000000849 -0.000023992 0.000027576 19 6 0.000098106 0.000002944 0.000049533 20 6 0.000094305 0.000026983 0.000007398 21 6 -0.000039647 0.000116266 0.000026483 22 6 0.000007399 0.000019838 -0.000033728 23 6 -0.000228619 -0.000027932 -0.000055960 24 6 0.000006760 0.000002067 0.000021826 25 6 0.000016957 0.000024314 0.000046028 26 6 0.000002969 -0.000000352 0.000031846 27 6 0.000022034 0.000015544 -0.000073205 28 6 0.000047624 -0.000013466 0.000034896 29 6 -0.000033549 -0.000002863 -0.000020897 30 6 -0.000021384 -0.000006461 -0.000064539 31 6 -0.000044141 0.000014160 0.000129216 32 1 -0.000000380 0.000029623 -0.000021328 33 1 -0.000004844 -0.000016399 -0.000001838 34 1 -0.000009543 0.000005717 -0.000001911 35 1 0.000002325 0.000001009 -0.000006594 36 1 0.000010625 0.000001262 0.000006923 37 1 -0.000006689 0.000010050 0.000008278 38 1 -0.000003345 -0.000004675 -0.000003519 39 1 -0.000007008 0.000000230 0.000002297 40 1 -0.000009589 -0.000001951 0.000000517 41 1 -0.000013599 0.000000264 -0.000008593 42 1 0.000010020 -0.000002306 -0.000011230 43 1 -0.000005987 -0.000006346 -0.000000545 44 1 0.000001985 -0.000011309 0.000005968 45 1 0.000011010 0.000013385 -0.000018281 46 1 0.000008724 0.000000976 0.000008065 47 1 -0.000004127 -0.000003360 -0.000000176 48 1 -0.000004375 0.000001776 -0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228619 RMS 0.000043304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140551 RMS 0.000020975 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= -9.56D-07 DEPred=-9.87D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.33D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00221 0.00260 0.00298 0.00629 0.00740 Eigenvalues --- 0.00876 0.01053 0.01196 0.01446 0.01485 Eigenvalues --- 0.01609 0.01647 0.01699 0.01753 0.01924 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02128 Eigenvalues --- 0.02142 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02194 0.02211 0.02229 0.02244 0.02280 Eigenvalues --- 0.02284 0.02301 0.02361 0.02471 0.02479 Eigenvalues --- 0.02739 0.02908 0.03662 0.04543 0.04806 Eigenvalues --- 0.04962 0.05356 0.05483 0.05586 0.05640 Eigenvalues --- 0.05888 0.06964 0.07810 0.09444 0.12874 Eigenvalues --- 0.14923 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16024 0.16052 0.16086 0.16944 Eigenvalues --- 0.17447 0.18640 0.19299 0.21950 0.22242 Eigenvalues --- 0.22595 0.23093 0.23381 0.23648 0.24012 Eigenvalues --- 0.24111 0.24422 0.24639 0.24947 0.24966 Eigenvalues --- 0.25000 0.25007 0.25068 0.25135 0.25543 Eigenvalues --- 0.26211 0.26965 0.27827 0.28564 0.29790 Eigenvalues --- 0.30683 0.31212 0.31947 0.32593 0.34568 Eigenvalues --- 0.34683 0.34752 0.34836 0.35012 0.35202 Eigenvalues --- 0.35302 0.35623 0.35625 0.35638 0.35729 Eigenvalues --- 0.35782 0.35795 0.35843 0.36088 0.36219 Eigenvalues --- 0.36291 0.38219 0.40938 0.41413 0.42052 Eigenvalues --- 0.42645 0.42855 0.43791 0.45037 0.45382 Eigenvalues --- 0.46428 0.46629 0.46980 0.47106 0.47416 Eigenvalues --- 0.47661 0.48053 0.48137 0.48715 0.50716 Eigenvalues --- 0.51642 0.52929 0.53812 0.54160 0.59771 Eigenvalues --- 0.61636 0.65269 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.38768935D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01804 0.42078 -0.22040 -0.15414 -0.05969 RFO-DIIS coefs: 0.02318 -0.00504 -0.02272 Iteration 1 RMS(Cart)= 0.00249908 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32981 0.00007 -0.00056 0.00048 -0.00008 3.32973 R2 3.25323 0.00000 -0.00010 0.00018 0.00007 3.25330 R3 2.57887 0.00003 -0.00022 0.00017 -0.00005 2.57883 R4 2.56497 -0.00014 0.00056 -0.00058 -0.00003 2.56494 R5 2.68206 -0.00003 0.00039 -0.00030 0.00009 2.68215 R6 1.84173 -0.00000 0.00008 -0.00004 0.00003 1.84177 R7 2.57256 -0.00005 0.00021 -0.00022 -0.00001 2.57255 R8 2.75884 -0.00000 0.00023 -0.00021 0.00003 2.75887 R9 2.54184 0.00009 -0.00037 0.00040 0.00003 2.54187 R10 2.45219 -0.00003 0.00022 -0.00022 0.00000 2.45220 R11 2.61369 0.00003 -0.00003 0.00000 -0.00003 2.61366 R12 2.50170 0.00002 -0.00004 0.00007 0.00003 2.50173 R13 2.50660 -0.00005 0.00033 -0.00036 -0.00003 2.50656 R14 2.56639 0.00000 -0.00001 -0.00004 -0.00005 2.56634 R15 2.18645 0.00005 -0.00000 -0.00001 -0.00001 2.18644 R16 2.97130 0.00005 -0.00016 0.00028 0.00012 2.97142 R17 2.93631 0.00002 -0.00005 0.00008 0.00003 2.93634 R18 2.91747 -0.00000 -0.00018 0.00030 0.00013 2.91760 R19 2.90855 -0.00001 -0.00004 0.00007 0.00003 2.90858 R20 2.85809 0.00000 0.00014 -0.00008 0.00005 2.85815 R21 2.06209 -0.00003 0.00003 -0.00005 -0.00002 2.06207 R22 2.06021 -0.00001 -0.00002 0.00002 0.00000 2.06021 R23 2.05524 -0.00000 0.00002 -0.00004 -0.00002 2.05522 R24 2.63765 -0.00004 0.00013 -0.00005 0.00008 2.63774 R25 2.64386 0.00004 -0.00016 0.00013 -0.00002 2.64384 R26 2.05826 0.00000 -0.00003 0.00001 -0.00002 2.05824 R27 2.06244 -0.00001 0.00004 -0.00007 -0.00002 2.06242 R28 2.06345 -0.00001 0.00001 -0.00003 -0.00002 2.06343 R29 2.61754 -0.00004 0.00005 -0.00011 -0.00006 2.61748 R30 2.63265 -0.00004 0.00015 -0.00013 0.00002 2.63267 R31 2.04322 -0.00001 0.00001 -0.00002 -0.00001 2.04321 R32 2.59428 -0.00002 0.00006 -0.00006 0.00000 2.59429 R33 2.78533 0.00002 -0.00002 0.00011 0.00009 2.78542 R34 2.61646 0.00006 -0.00009 0.00016 0.00007 2.61653 R35 2.04417 0.00001 -0.00001 0.00002 0.00001 2.04417 R36 2.61468 0.00004 -0.00016 0.00011 -0.00005 2.61464 R37 2.04510 0.00001 -0.00004 0.00005 0.00001 2.04511 R38 2.03888 -0.00002 0.00003 -0.00004 -0.00000 2.03887 R39 2.03747 -0.00000 0.00000 -0.00000 0.00000 2.03747 R40 2.65621 0.00003 0.00003 -0.00001 0.00002 2.65623 R41 2.65437 0.00005 -0.00005 0.00014 0.00009 2.65446 R42 2.03960 -0.00001 0.00005 -0.00006 -0.00000 2.03960 R43 2.61835 -0.00001 -0.00003 -0.00003 -0.00006 2.61830 R44 2.04580 -0.00002 0.00002 -0.00002 0.00000 2.04580 R45 2.62149 -0.00003 0.00005 -0.00009 -0.00004 2.62144 R46 2.04368 -0.00001 -0.00000 -0.00004 -0.00004 2.04364 R47 2.65409 0.00003 0.00001 0.00004 0.00005 2.65414 R48 2.04607 -0.00000 0.00000 0.00001 0.00002 2.04608 R49 2.65093 0.00002 -0.00002 0.00002 -0.00000 2.65093 R50 2.04632 0.00000 -0.00001 0.00003 0.00003 2.04635 R51 2.69852 -0.00004 -0.00000 -0.00003 -0.00003 2.69850 A1 1.55931 -0.00002 0.00019 -0.00018 0.00001 1.55933 A2 1.88879 0.00000 -0.00032 0.00013 -0.00018 1.88861 A3 2.10534 0.00005 0.00030 -0.00011 0.00018 2.10552 A4 1.90585 -0.00003 -0.00001 0.00002 0.00001 1.90586 A5 2.27199 -0.00002 -0.00029 0.00009 -0.00019 2.27179 A6 1.96518 -0.00000 -0.00007 0.00010 0.00003 1.96520 A7 1.79803 0.00001 0.00030 -0.00032 -0.00001 1.79801 A8 1.79883 -0.00003 0.00034 -0.00031 0.00004 1.79887 A9 1.87115 -0.00002 0.00009 -0.00019 -0.00010 1.87105 A10 1.90184 0.00003 -0.00021 0.00008 -0.00013 1.90171 A11 1.92499 0.00001 -0.00020 0.00038 0.00018 1.92517 A12 1.92223 -0.00000 0.00043 -0.00038 0.00005 1.92229 A13 1.90865 0.00000 -0.00003 -0.00005 -0.00008 1.90858 A14 1.93396 -0.00002 -0.00008 0.00015 0.00007 1.93403 A15 1.94982 0.00000 0.00002 0.00004 0.00006 1.94988 A16 1.98260 0.00002 0.00026 -0.00026 -0.00000 1.98260 A17 1.85354 -0.00002 0.00008 -0.00013 -0.00005 1.85349 A18 1.92281 -0.00002 0.00023 -0.00024 -0.00000 1.92280 A19 1.88725 0.00001 -0.00041 0.00043 0.00002 1.88727 A20 1.86197 0.00001 -0.00024 0.00022 -0.00002 1.86195 A21 1.96113 0.00002 -0.00002 0.00004 0.00002 1.96115 A22 1.88594 0.00001 -0.00002 0.00019 0.00017 1.88611 A23 1.87193 -0.00003 -0.00011 -0.00010 -0.00021 1.87173 A24 1.89728 -0.00002 0.00022 -0.00029 -0.00007 1.89721 A25 1.94505 0.00000 -0.00001 0.00006 0.00005 1.94510 A26 1.90085 0.00001 -0.00005 0.00010 0.00005 1.90089 A27 2.15113 0.00000 -0.00035 0.00027 -0.00009 2.15104 A28 2.10931 -0.00000 0.00020 -0.00013 0.00007 2.10938 A29 2.02271 -0.00000 0.00015 -0.00014 0.00002 2.02273 A30 1.93438 0.00001 0.00012 -0.00011 0.00001 1.93439 A31 1.93256 -0.00000 -0.00008 0.00008 -0.00000 1.93256 A32 1.91381 -0.00002 0.00005 -0.00011 -0.00006 1.91375 A33 1.89918 0.00000 -0.00007 0.00010 0.00002 1.89920 A34 1.89501 0.00001 -0.00002 0.00006 0.00004 1.89505 A35 1.88788 0.00001 -0.00000 -0.00001 -0.00001 1.88787 A36 1.97710 0.00000 -0.00001 0.00000 -0.00000 1.97709 A37 2.10078 0.00002 -0.00004 0.00020 0.00015 2.10093 A38 2.20463 -0.00003 0.00004 -0.00020 -0.00016 2.20448 A39 2.08512 -0.00001 -0.00002 0.00004 0.00002 2.08514 A40 2.03271 0.00000 0.00014 -0.00012 0.00002 2.03272 A41 2.16535 0.00001 -0.00012 0.00009 -0.00003 2.16532 A42 2.13605 0.00000 -0.00004 0.00005 0.00001 2.13606 A43 2.06480 0.00000 0.00021 -0.00022 -0.00001 2.06479 A44 2.08230 -0.00001 -0.00017 0.00017 -0.00000 2.08230 A45 1.99655 0.00000 0.00002 -0.00003 -0.00000 1.99654 A46 2.08300 0.00001 0.00008 -0.00001 0.00007 2.08306 A47 2.20364 -0.00002 -0.00010 0.00004 -0.00006 2.20358 A48 2.04268 0.00001 -0.00013 0.00013 0.00000 2.04269 A49 2.11288 0.00000 0.00001 0.00005 0.00006 2.11294 A50 2.12763 -0.00001 0.00012 -0.00018 -0.00006 2.12756 A51 2.06365 0.00001 -0.00017 0.00015 -0.00002 2.06363 A52 2.11856 0.00001 -0.00007 0.00011 0.00004 2.11860 A53 2.10098 -0.00001 0.00024 -0.00026 -0.00002 2.10096 A54 1.92577 0.00003 -0.00019 0.00016 -0.00003 1.92574 A55 2.14723 -0.00002 0.00009 -0.00005 0.00004 2.14726 A56 2.21018 -0.00001 0.00010 -0.00011 -0.00001 2.21017 A57 1.92660 0.00002 -0.00014 0.00011 -0.00003 1.92657 A58 2.10230 -0.00002 0.00006 -0.00002 0.00004 2.10234 A59 2.25428 -0.00000 0.00008 -0.00009 -0.00001 2.25427 A60 2.06533 0.00002 -0.00019 0.00016 -0.00003 2.06530 A61 2.08194 0.00001 -0.00011 0.00012 0.00001 2.08194 A62 2.13592 -0.00004 0.00030 -0.00028 0.00002 2.13594 A63 2.12102 -0.00001 -0.00005 -0.00003 -0.00008 2.12094 A64 2.09447 0.00000 0.00010 -0.00006 0.00004 2.09451 A65 2.06770 0.00001 -0.00005 0.00009 0.00004 2.06773 A66 1.99628 0.00003 -0.00045 0.00044 -0.00001 1.99627 A67 2.12713 -0.00002 0.00023 -0.00027 -0.00004 2.12709 A68 2.15977 -0.00001 0.00021 -0.00017 0.00005 2.15982 A69 2.11244 -0.00000 0.00002 -0.00003 -0.00001 2.11242 A70 2.10102 0.00001 0.00000 0.00004 0.00004 2.10106 A71 2.06971 -0.00001 -0.00002 -0.00000 -0.00003 2.06968 A72 2.11201 -0.00000 0.00005 -0.00008 -0.00003 2.11198 A73 2.07924 -0.00000 0.00011 -0.00012 -0.00001 2.07923 A74 2.09193 0.00000 -0.00016 0.00020 0.00004 2.09197 A75 2.09267 -0.00002 0.00003 -0.00005 -0.00003 2.09264 A76 2.09686 0.00001 -0.00006 0.00007 0.00001 2.09686 A77 2.09365 0.00002 0.00004 -0.00002 0.00002 2.09367 A78 2.09283 -0.00002 -0.00001 -0.00001 -0.00002 2.09281 A79 2.09728 0.00000 -0.00005 0.00004 -0.00001 2.09727 A80 2.09308 0.00001 0.00006 -0.00003 0.00003 2.09311 A81 2.08872 0.00004 -0.00003 0.00008 0.00006 2.08877 A82 2.09668 -0.00004 0.00005 -0.00012 -0.00007 2.09661 A83 2.09779 0.00000 -0.00002 0.00003 0.00002 2.09780 A84 3.14030 0.00009 0.00016 0.00218 0.00235 3.14265 A85 3.14026 0.00005 0.00028 0.00095 0.00123 3.14149 D1 0.00858 0.00002 0.00033 -0.00001 0.00032 0.00891 D2 3.11300 0.00001 0.00015 -0.00008 0.00007 3.11307 D3 -0.00548 -0.00001 -0.00014 -0.00016 -0.00030 -0.00578 D4 3.13218 -0.00000 0.00003 0.00011 0.00014 3.13231 D5 -2.77523 -0.00001 -0.00342 0.00083 -0.00259 -2.77783 D6 -0.69519 -0.00000 -0.00298 0.00031 -0.00266 -0.69785 D7 1.43137 -0.00000 -0.00333 0.00079 -0.00254 1.42882 D8 3.14058 0.00001 0.00099 -0.00000 0.00099 3.14157 D9 -0.00334 0.00000 0.00048 -0.00064 -0.00016 -0.00350 D10 -1.00754 -0.00000 0.00180 -0.00053 0.00127 -1.00627 D11 1.08559 -0.00000 0.00204 -0.00074 0.00131 1.08690 D12 3.13235 -0.00000 0.00191 -0.00057 0.00134 3.13369 D13 2.13693 0.00001 0.00243 0.00026 0.00269 2.13962 D14 -2.05312 0.00001 0.00267 0.00005 0.00272 -2.05040 D15 -0.00636 0.00001 0.00254 0.00022 0.00276 -0.00360 D16 -0.00049 0.00001 -0.00041 0.00077 0.00036 -0.00013 D17 -3.13684 0.00000 -0.00044 0.00043 -0.00001 -3.13685 D18 3.13848 -0.00000 -0.00099 0.00005 -0.00094 3.13755 D19 0.00213 -0.00001 -0.00102 -0.00029 -0.00130 0.00083 D20 -0.00917 -0.00001 -0.00043 0.00018 -0.00025 -0.00942 D21 -3.11095 -0.00000 -0.00023 0.00024 0.00001 -3.11094 D22 0.00490 0.00000 0.00032 -0.00031 0.00001 0.00491 D23 -3.13421 0.00000 0.00007 -0.00011 -0.00004 -3.13425 D24 0.00620 -0.00001 -0.00041 0.00032 -0.00009 0.00611 D25 -3.13888 0.00001 -0.00006 0.00029 0.00023 -3.13865 D26 0.00399 -0.00002 0.00015 -0.00054 -0.00038 0.00361 D27 3.14011 -0.00001 0.00018 -0.00018 0.00000 3.14011 D28 -0.00652 0.00002 0.00017 0.00012 0.00029 -0.00623 D29 3.13863 -0.00000 -0.00018 0.00016 -0.00003 3.13860 D30 -0.92088 0.00001 -0.00114 0.00017 -0.00097 -0.92185 D31 1.26735 -0.00001 -0.00061 -0.00032 -0.00093 1.26642 D32 -2.97478 0.00001 -0.00071 -0.00029 -0.00099 -2.97578 D33 -2.98775 -0.00002 -0.00118 0.00040 -0.00078 -2.98854 D34 -0.79953 -0.00003 -0.00065 -0.00009 -0.00074 -0.80027 D35 1.24153 -0.00002 -0.00075 -0.00006 -0.00081 1.24072 D36 1.16621 0.00001 -0.00134 0.00049 -0.00085 1.16535 D37 -2.92875 -0.00000 -0.00081 -0.00000 -0.00081 -2.92956 D38 -0.88769 0.00001 -0.00091 0.00003 -0.00088 -0.88857 D39 1.14042 0.00003 0.00047 0.00044 0.00091 1.14133 D40 -0.94612 0.00001 0.00036 0.00037 0.00073 -0.94539 D41 -3.04121 0.00001 0.00030 0.00039 0.00069 -3.04052 D42 -3.09484 0.00002 0.00070 0.00004 0.00074 -3.09410 D43 1.10181 0.00000 0.00060 -0.00003 0.00056 1.10237 D44 -0.99329 0.00001 0.00053 -0.00001 0.00052 -0.99277 D45 -0.98068 0.00001 0.00090 -0.00017 0.00072 -0.97996 D46 -3.06722 -0.00001 0.00080 -0.00025 0.00055 -3.06667 D47 1.12087 -0.00001 0.00073 -0.00022 0.00051 1.12138 D48 -3.10441 -0.00001 0.00057 -0.00013 0.00044 -3.10397 D49 0.04717 -0.00001 0.00050 -0.00010 0.00040 0.04757 D50 1.12518 0.00000 0.00060 -0.00010 0.00050 1.12568 D51 -2.00642 0.00000 0.00053 -0.00007 0.00046 -2.00596 D52 -0.99697 0.00002 0.00013 0.00031 0.00044 -0.99653 D53 2.15461 0.00002 0.00006 0.00034 0.00040 2.15501 D54 1.12895 0.00001 0.00060 -0.00010 0.00049 1.12944 D55 -0.98045 0.00000 0.00066 -0.00021 0.00046 -0.97999 D56 -3.06236 0.00001 0.00068 -0.00017 0.00052 -3.06184 D57 -1.09196 0.00000 0.00006 0.00040 0.00046 -1.09151 D58 3.08182 -0.00001 0.00013 0.00029 0.00042 3.08224 D59 0.99991 0.00000 0.00015 0.00033 0.00048 1.00039 D60 -3.12068 -0.00000 0.00045 0.00002 0.00048 -3.12021 D61 1.05310 -0.00001 0.00052 -0.00008 0.00044 1.05354 D62 -1.02881 -0.00000 0.00054 -0.00004 0.00050 -1.02831 D63 1.92076 0.00000 -0.00064 0.00017 -0.00047 1.92028 D64 -1.26322 -0.00001 -0.00085 0.00009 -0.00076 -1.26398 D65 -2.15986 0.00000 -0.00023 -0.00017 -0.00040 -2.16026 D66 0.93935 -0.00001 -0.00044 -0.00025 -0.00069 0.93866 D67 -0.11537 0.00001 -0.00073 0.00034 -0.00039 -0.11577 D68 2.98384 -0.00000 -0.00094 0.00026 -0.00068 2.98316 D69 0.00697 0.00000 -0.00014 0.00008 -0.00006 0.00691 D70 -3.13526 0.00000 -0.00016 0.00015 -0.00000 -3.13527 D71 3.13903 0.00000 -0.00007 0.00005 -0.00002 3.13901 D72 -0.00320 0.00000 -0.00009 0.00013 0.00003 -0.00317 D73 3.13523 0.00000 0.00009 -0.00010 -0.00001 3.13522 D74 0.00282 0.00000 0.00010 -0.00014 -0.00003 0.00278 D75 0.00292 0.00000 0.00003 -0.00008 -0.00005 0.00287 D76 -3.12949 0.00000 0.00004 -0.00011 -0.00007 -3.12956 D77 -3.14065 -0.00000 0.00006 -0.00003 0.00003 -3.14062 D78 0.00141 -0.00000 0.00001 0.00003 0.00004 0.00145 D79 0.00156 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0.00000 -0.00016 0.00014 -0.00001 3.14112 D98 -0.00073 0.00000 -0.00005 0.00001 -0.00003 -0.00076 D99 -0.00284 0.00000 -0.00010 0.00011 0.00001 -0.00283 D100 3.13848 -0.00000 0.00002 -0.00002 -0.00001 3.13848 D101 -3.13598 -0.00000 -0.00002 -0.00010 -0.00012 -3.13610 D102 0.01250 -0.00000 -0.00012 -0.00012 -0.00023 0.01227 D103 0.00438 -0.00000 -0.00011 -0.00001 -0.00012 0.00426 D104 -3.13032 -0.00000 -0.00021 -0.00002 -0.00023 -3.13056 D105 3.13702 0.00000 0.00001 0.00007 0.00009 3.13710 D106 -0.00315 0.00000 0.00002 0.00002 0.00004 -0.00311 D107 -0.00336 0.00000 0.00011 -0.00002 0.00009 -0.00327 D108 3.13966 -0.00000 0.00011 -0.00007 0.00004 3.13970 D109 -0.00248 0.00000 0.00005 0.00005 0.00010 -0.00238 D110 -3.14041 -0.00000 -0.00004 0.00001 -0.00003 -3.14044 D111 3.13234 0.00000 0.00015 0.00007 0.00022 3.13256 D112 -0.00559 0.00000 0.00006 0.00002 0.00009 -0.00550 D113 0.00047 -0.00000 -0.00005 0.00000 -0.00005 0.00042 D114 -3.13993 0.00000 -0.00003 0.00002 -0.00001 -3.13994 D115 3.14062 -0.00000 -0.00005 0.00005 -0.00000 3.14062 D116 0.00022 0.00000 -0.00003 0.00007 0.00004 0.00026 D117 -0.00050 -0.00000 0.00001 -0.00007 -0.00006 -0.00056 D118 -3.14159 -0.00000 -0.00006 -0.00007 -0.00013 3.14147 D119 3.13743 0.00000 0.00010 -0.00002 0.00007 3.13750 D120 -0.00365 -0.00000 0.00003 -0.00002 0.00000 -0.00365 D121 0.00150 0.00000 -0.00001 0.00004 0.00003 0.00153 D122 -3.14060 0.00000 0.00006 0.00004 0.00010 -3.14050 D123 -3.14128 0.00000 -0.00003 0.00003 -0.00001 -3.14129 D124 -0.00020 0.00000 0.00004 0.00003 0.00006 -0.00014 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013770 0.001800 NO RMS Displacement 0.002499 0.001200 NO Predicted change in Energy=-5.481177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750581 -1.696969 2.556911 2 9 0 -3.579133 -1.143428 1.752795 3 9 0 -7.061356 -1.208298 -1.391394 4 8 0 -0.921095 0.296624 -1.307478 5 7 0 -2.141919 2.083170 0.702707 6 7 0 1.562097 -1.011630 0.218620 7 7 0 -1.828709 2.806080 -0.407487 8 7 0 -3.453388 3.839602 0.764393 9 7 0 8.715588 0.916357 -1.614186 10 6 0 -1.589340 -0.202489 -0.159068 11 6 0 -0.887874 -1.552880 0.236987 12 6 0 -1.451603 0.830131 0.993827 13 6 0 -3.075420 -0.472508 -0.479016 14 6 0 -0.811567 -2.525602 -0.953385 15 6 0 0.483567 -1.366520 0.846880 16 6 0 -3.992193 -0.927222 0.470250 17 6 0 -3.578075 -0.279198 -1.770267 18 6 0 2.668759 -0.965205 1.046924 19 6 0 -5.326691 -1.181740 0.200305 20 6 0 -4.911045 -0.520000 -2.095943 21 6 0 -3.111836 2.718132 1.384896 22 6 0 2.414424 -1.304966 2.352512 23 6 0 -5.758266 -0.967443 -1.097756 24 6 0 3.973747 -0.569284 0.487579 25 6 0 -2.644717 3.845402 -0.326623 26 6 0 5.150149 -0.627176 1.254703 27 6 0 4.061688 -0.120000 -0.840403 28 6 0 6.370606 -0.246386 0.720649 29 6 0 5.278199 0.262762 -1.386245 30 6 0 6.443789 0.203164 -0.607960 31 6 0 7.699069 0.596949 -1.163244 32 1 0 -1.514001 -2.006758 1.006842 33 1 0 -0.394296 1.052533 1.139467 34 1 0 -1.862142 0.444521 1.924196 35 1 0 -0.176817 -2.123689 -1.741965 36 1 0 -1.805556 -2.713463 -1.363034 37 1 0 -0.393981 -3.478729 -0.622533 38 1 0 -1.098827 1.252744 -1.371764 39 1 0 -2.898648 0.061661 -2.539184 40 1 0 -5.995893 -1.531795 0.974753 41 1 0 -5.282424 -0.366137 -3.100741 42 1 0 -3.526179 2.340571 2.306767 43 1 0 3.092026 -1.344164 3.190244 44 1 0 -2.650802 4.624669 -1.073356 45 1 0 5.119599 -0.978338 2.278303 46 1 0 3.163458 -0.072893 -1.440812 47 1 0 7.268008 -0.297810 1.324263 48 1 0 5.330039 0.608466 -2.411150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438404 0.000000 3 F 8.766657 4.692122 0.000000 4 O 4.658585 4.301650 6.322550 0.000000 5 N 5.108236 3.684998 6.278526 2.953473 0.000000 6 N 2.568239 5.366872 8.774667 3.194801 4.850966 7 N 5.976440 4.830054 6.668126 2.816224 1.361334 8 N 7.179143 5.081668 6.568573 4.822639 2.192900 9 N 9.363165 12.912763 15.920922 9.661460 11.163105 10 C 3.883972 2.915453 5.698530 1.419335 2.504443 11 C 2.843825 3.115798 6.393922 2.409802 3.874324 12 C 3.698524 2.999559 6.427581 2.421172 1.459929 13 C 5.035319 2.384291 4.154697 2.432905 2.966375 14 C 3.930536 4.110138 6.402109 2.846461 5.074767 15 C 1.762015 4.168451 7.871516 3.062741 4.337548 16 C 5.238374 1.364656 3.600623 3.753632 3.541188 17 C 6.282659 3.627515 3.624916 2.757768 3.709303 18 C 2.548518 6.290165 10.033924 4.474648 5.705585 19 C 6.538523 2.337873 2.354416 4.885514 4.588553 20 C 7.422150 4.120126 2.365160 4.148283 4.719851 21 C 5.982056 3.907092 6.222809 4.232248 1.345101 22 C 1.721574 6.025652 10.189042 5.204451 5.912832 23 C 7.500258 3.592385 1.357306 5.004005 5.062200 24 C 3.992820 7.679611 11.212154 5.285027 6.669570 25 C 7.110604 5.485029 6.795611 4.065313 2.101853 26 C 4.711306 8.758709 12.508413 6.654186 7.799034 27 C 4.999200 8.133525 11.189732 5.021938 6.761648 28 C 6.087753 10.043273 13.630980 7.587956 8.825545 29 C 6.315722 9.501751 12.426933 6.199887 7.920591 30 C 6.785244 10.384867 13.601285 7.398621 8.886319 31 C 8.208721 11.778372 14.872159 8.626601 10.125990 32 H 2.761705 2.359355 6.096082 3.318612 4.149010 33 H 3.298431 3.916836 7.481063 2.614662 2.075370 34 H 3.436951 2.344999 6.384103 3.369148 2.062882 35 H 4.418426 4.974939 6.953972 2.569173 5.247449 36 H 4.788847 3.913946 5.467153 3.137831 5.233366 37 H 3.820150 4.608797 7.085188 3.873021 5.978818 38 H 5.249343 4.653647 6.450493 0.974621 2.465984 39 H 6.509979 4.509589 4.500928 2.341585 3.894740 40 H 6.931480 2.568444 2.615055 5.857070 5.291040 41 H 8.377189 5.202134 2.606857 4.761957 5.507095 42 H 5.886848 3.528164 6.226423 4.901729 2.134347 43 H 2.451112 6.827219 11.140064 6.247146 6.732655 44 H 8.044337 6.489983 7.319675 4.666763 3.142066 45 H 4.436482 8.716155 12.723806 7.139562 8.036478 46 H 4.943823 7.537089 10.287780 4.103401 6.114762 47 H 6.778932 10.888489 14.612818 8.622113 9.726362 48 H 7.139194 9.989040 12.565317 6.355471 8.228063 6 7 8 9 10 6 N 0.000000 7 N 5.144365 0.000000 8 N 6.999101 2.254119 0.000000 9 N 7.632086 10.780045 12.739191 0.000000 10 C 3.275502 3.028283 4.545982 10.467126 0.000000 11 C 2.509114 4.505669 5.994905 10.087144 1.572409 12 C 3.615995 2.451584 3.621699 10.496711 1.553847 13 C 4.720584 3.508354 4.503690 11.926669 1.543927 14 C 3.049588 5.455219 7.102521 10.151376 2.575408 15 C 1.297646 4.932611 6.527644 8.890137 2.581442 16 C 5.560628 4.403252 4.806188 13.008895 2.587466 17 C 5.559991 3.799526 4.837827 12.352646 2.560647 18 C 1.383092 6.046910 7.787598 6.869202 4.490831 19 C 6.890913 5.339289 5.389002 14.313630 3.880190 20 C 6.892059 4.838852 5.414094 13.710592 3.858241 21 C 6.092371 2.206079 1.326415 12.334052 3.637560 22 C 2.316463 6.520925 7.963663 7.770048 4.853207 23 C 7.437911 5.491572 5.646923 14.605062 4.341224 24 C 2.466590 6.772202 8.641600 5.395331 5.612542 25 C 6.448669 1.323857 1.358049 11.802273 4.186563 26 C 3.754383 7.953275 9.706357 4.829635 6.899263 27 C 2.857357 6.591368 8.644663 4.830276 5.692551 28 C 4.894833 8.821508 10.639928 3.507473 8.008531 29 C 4.243710 7.611476 9.677791 3.506393 6.991818 30 C 5.098026 8.674652 10.633022 2.584996 8.055881 31 C 6.493035 9.809688 11.773185 1.157014 9.376674 32 H 3.327755 5.026209 6.164408 10.957139 2.149513 33 H 2.989349 2.743271 4.155296 9.517938 2.165503 34 H 4.093261 3.318859 3.924765 11.163833 2.198415 35 H 2.846822 5.367701 7.251110 9.398568 2.862132 36 H 4.091327 5.601693 7.084064 11.132527 2.793076 37 H 3.258889 6.450079 8.052422 10.162893 3.518158 38 H 3.838911 1.968607 4.098653 9.823170 1.956767 39 H 5.353101 3.636034 5.049178 11.682320 2.729288 40 H 7.613510 6.171967 5.946469 15.136834 4.740287 41 H 7.634284 5.407840 5.997739 14.135027 4.724309 42 H 6.441131 3.235008 2.152048 12.933024 4.037182 43 H 3.358841 7.374404 8.694748 7.734143 5.868262 44 H 7.154411 2.103922 2.153554 11.968246 5.026339 45 H 4.110866 8.355494 9.949904 5.627831 7.180013 46 H 2.489839 5.854740 7.997075 5.642235 4.924303 47 H 5.855715 9.766440 11.505650 3.493447 8.981201 48 H 4.872144 7.751893 9.882960 3.491689 7.321702 11 12 13 14 15 11 C 0.000000 12 C 2.563072 0.000000 13 C 2.542679 2.550081 0.000000 14 C 1.539155 3.932203 3.092774 0.000000 15 C 1.512465 2.931169 3.901749 2.502358 0.000000 16 C 3.175319 3.133212 1.395831 3.833788 4.513010 17 C 3.590058 3.659605 1.399057 3.656117 4.952642 18 C 3.694726 4.494823 5.963793 4.306825 2.230725 19 C 4.454456 4.437748 2.456157 4.850083 5.849043 20 C 4.763959 4.830866 2.446677 4.704636 6.203116 21 C 4.950277 2.544377 3.695359 6.185106 5.468159 22 C 3.929641 4.620696 6.232890 4.777648 2.449270 23 C 5.083796 5.114032 2.797402 5.188307 6.549912 24 C 4.966450 5.625751 7.115787 5.366823 3.598061 25 C 5.704875 3.501281 4.342013 6.659051 6.190913 26 C 6.192770 6.765718 8.407716 6.634888 4.742356 27 C 5.264227 5.887574 7.154940 5.435835 4.147733 28 C 7.390967 7.900663 9.524586 7.718862 5.993985 29 C 6.629623 7.160788 8.434846 6.711750 5.534429 30 C 7.586232 8.080596 9.544030 7.759232 6.332828 31 C 8.962032 9.404368 10.849033 9.067816 7.743338 32 H 1.091199 2.837604 2.645699 2.145950 2.103752 33 H 2.801119 1.090217 3.483341 4.166197 2.589994 34 H 2.790247 1.087577 2.844013 4.266827 3.153226 35 H 2.178917 4.223114 3.566979 1.089174 2.776964 36 H 2.179257 4.270495 2.723219 1.091383 3.455149 37 H 2.166010 4.722018 4.030890 1.091921 2.718582 38 H 3.241005 2.428801 2.771356 3.812277 3.779802 39 H 3.789074 3.894438 2.135621 3.683014 4.994448 40 H 5.161066 5.121487 3.429971 5.619841 6.482829 41 H 5.644542 5.733387 3.428648 5.409528 7.059117 42 H 5.138443 2.882552 3.984618 6.455799 5.652597 43 H 4.960332 5.495123 7.229152 5.814077 3.506553 44 H 6.556450 4.484400 5.149248 7.384007 7.028935 45 H 6.370778 6.935499 8.661236 6.929399 4.867489 46 H 4.628031 5.295443 6.325215 4.696189 3.753508 47 H 8.323208 8.798469 10.500897 8.685060 6.884669 48 H 7.095527 7.591684 8.692145 7.047467 6.164708 16 17 18 19 20 16 C 0.000000 17 C 2.368828 0.000000 18 C 6.685976 6.886952 0.000000 19 C 1.385112 2.784851 8.043063 0.000000 20 C 2.755988 1.393147 8.217618 2.425576 0.000000 21 C 3.860079 4.376805 6.862687 4.638733 5.083197 22 C 6.688074 7.345716 1.372838 8.035673 8.606243 23 C 2.362049 2.383104 8.695654 1.384609 1.383606 24 C 7.973997 7.887461 1.473980 9.325008 9.252921 25 C 5.022812 4.468511 7.298054 5.722132 5.227186 26 C 9.180839 9.244103 2.512914 10.544358 10.604996 27 C 8.199659 7.697790 2.493317 9.505368 9.068975 28 C 10.388158 10.255827 3.785080 11.746165 11.631152 29 C 9.529050 8.881147 3.773247 10.819770 10.243880 30 C 10.552252 10.100564 4.284225 11.879203 11.474725 31 C 11.902815 11.327405 5.712197 13.217164 12.693797 32 H 2.755859 3.867454 4.310675 3.983435 4.835042 33 H 4.160786 4.514035 3.669079 5.495682 5.774232 34 H 2.921087 4.137300 4.825557 4.197573 5.136889 35 H 4.569740 3.869303 4.149372 5.583985 5.010992 36 H 3.366447 3.038636 5.374365 4.145913 3.872015 37 H 4.544391 4.657547 4.299449 5.503167 5.597221 38 H 4.064091 2.941483 4.996405 5.125714 4.266152 39 H 3.351183 1.081221 6.701540 3.866037 2.141152 40 H 2.152870 3.866521 8.683457 1.081730 3.410250 41 H 3.838163 2.163914 8.987954 3.400599 1.082227 42 H 3.777358 4.846451 7.133906 4.481707 5.429970 43 H 7.599892 8.380398 2.217338 8.935374 9.626639 44 H 5.916549 5.039190 8.002501 6.518971 5.711567 45 H 9.289587 9.619213 2.742824 10.652907 10.952531 46 H 7.455560 6.752731 2.688825 8.718110 8.113366 47 H 11.310067 11.278917 4.655687 12.675608 12.652134 48 H 9.877490 8.975142 4.638656 11.117123 10.307890 21 22 23 24 25 21 C 0.000000 22 C 6.903705 0.000000 23 C 5.172099 8.877563 0.000000 24 C 7.862428 2.539822 9.868328 0.000000 25 C 2.101959 7.700582 5.783797 7.997277 0.000000 26 C 8.914507 3.024695 11.164379 1.405614 9.124937 27 C 8.029097 3.783164 9.859811 1.404680 7.807960 28 C 9.957223 4.408508 12.285603 2.429715 9.955679 29 C 9.170646 4.963596 11.108563 2.430043 8.759606 30 C 10.080005 5.222512 12.267859 2.810336 9.795202 31 C 11.307878 6.626107 13.548117 4.238318 10.874111 32 H 5.002058 4.211397 4.850081 5.696609 6.107734 33 H 3.196792 3.862407 6.152856 4.704790 3.874781 34 H 2.649884 4.640386 5.128899 6.095021 4.152662 35 H 6.467985 4.914222 5.736243 4.961273 6.612396 36 H 6.225730 5.796324 4.329304 6.436041 6.693060 37 H 7.058158 4.632847 5.942049 5.364165 7.667872 38 H 3.714666 5.723203 5.168624 5.701575 3.194365 39 H 4.743490 7.350176 3.363656 7.535861 4.390514 40 H 5.152464 8.525439 2.161077 10.027836 6.468247 41 H 5.860470 9.479496 2.144748 9.929452 5.691247 42 H 1.078924 6.970136 5.245564 8.247763 3.158517 43 H 7.632132 1.078182 9.841571 2.946570 8.497657 44 H 3.144907 8.517844 6.397549 8.561444 1.079308 45 H 9.067447 2.725833 11.389725 2.164947 9.504668 46 H 7.426558 4.058123 8.973019 2.149806 7.094318 47 H 10.809289 5.062503 13.266438 3.409676 10.869854 48 H 9.493466 5.903771 11.276480 3.410169 8.855492 26 27 28 29 30 26 C 0.000000 27 C 2.414839 0.000000 28 C 1.385543 2.789975 0.000000 29 C 2.789802 1.387209 2.427259 0.000000 30 C 2.415053 2.415134 1.404512 1.402812 0.000000 31 C 3.720476 3.721395 2.454604 2.453981 1.427983 32 H 6.809962 6.169318 8.083802 7.550600 8.415329 33 H 5.794444 5.015029 6.901196 6.259406 7.108751 34 H 7.125236 6.561514 8.348894 7.872517 8.686689 35 H 6.292546 4.774150 7.242754 5.964803 7.108631 36 H 7.719260 6.436128 8.790781 7.683621 8.782286 37 H 6.510971 5.584041 7.616548 6.837809 7.766057 38 H 7.034354 5.366348 7.900508 6.453429 7.653501 39 H 8.924753 7.166947 9.830589 8.260177 9.541005 40 H 11.186196 10.317117 12.435721 11.657611 12.659414 41 H 11.308255 9.616764 12.264195 10.717358 12.001756 42 H 9.230007 8.575244 10.351544 9.771013 10.604923 43 H 2.914835 4.322609 4.248895 5.320321 5.296687 44 H 9.687961 8.223362 10.408239 9.055010 10.123137 45 H 1.082592 3.403271 2.127689 3.872260 3.388206 46 H 3.394108 1.081446 3.871409 2.141908 3.395647 47 H 2.144445 3.872710 1.082739 3.408876 2.159583 48 H 3.872680 2.146304 3.409064 1.082880 2.157824 31 32 33 34 35 31 C 0.000000 32 H 9.816783 0.000000 33 H 8.426897 3.260458 0.000000 34 H 10.048497 2.640361 1.772019 0.000000 35 H 8.352627 3.059032 4.293989 4.782966 0.000000 36 H 10.066610 2.490130 4.736760 4.558722 1.773193 37 H 9.077498 2.464956 4.861787 4.902368 1.770994 38 H 8.824768 4.056413 2.615862 3.478395 3.519582 39 H 10.700063 4.332424 4.559176 4.598118 3.580458 40 H 14.023359 4.507103 6.171205 4.679227 6.449229 41 H 13.160570 5.810756 6.624635 6.132331 5.567988 42 H 11.878021 4.963661 3.581943 2.551545 6.894931 43 H 6.629150 5.140210 4.701519 5.417200 5.968223 44 H 11.106325 7.042398 4.769546 5.203935 7.218586 45 H 4.580332 6.832197 5.985351 7.134048 6.747326 46 H 4.593201 5.622230 4.536744 6.070227 3.931144 47 H 2.678451 8.952371 7.782575 9.179903 8.255968 48 H 2.677631 8.084736 6.750710 8.399379 6.183684 36 37 38 39 40 36 H 0.000000 37 H 1.768196 0.000000 38 H 4.028690 4.842003 0.000000 39 H 3.206165 4.741441 2.453753 0.000000 40 H 4.941712 6.141930 6.102545 4.947705 0.000000 41 H 4.540725 6.302906 4.807558 2.486111 4.298541 42 H 6.478521 7.228811 4.539493 5.391704 4.782151 43 H 6.825952 5.589801 6.717076 8.407786 9.355954 44 H 7.392330 8.423868 3.723917 4.799076 7.299756 45 H 8.014223 6.713149 7.547818 9.411805 11.205344 46 H 5.627589 4.992461 4.464209 6.162277 9.584210 47 H 9.766601 8.521404 8.926181 10.881927 13.325763 48 H 7.940433 7.257321 6.544138 8.247828 12.013401 41 42 43 44 45 41 H 0.000000 42 H 6.296968 0.000000 43 H 10.519717 7.626168 0.000000 44 H 5.995321 4.172363 9.315865 0.000000 45 H 11.726508 9.260964 2.253113 10.149210 0.000000 46 H 8.612450 8.038682 4.802907 7.483833 4.298620 47 H 13.307843 11.155305 4.692075 11.329703 2.447237 48 H 10.679408 10.182903 6.340117 9.034014 4.955119 46 47 48 46 H 0.000000 47 H 4.954145 0.000000 48 H 2.469793 4.304692 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702618 0.0616065 0.0586312 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.0240097721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000017 -0.000016 -0.000161 Rot= 1.000000 -0.000043 -0.000003 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2540 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1639 722. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531345 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027350 -0.000023724 0.000102684 2 9 0.000022270 -0.000004808 0.000033238 3 9 0.000126439 0.000019908 0.000022674 4 8 -0.000059264 -0.000031470 0.000026668 5 7 0.000080242 -0.000068148 -0.000075585 6 7 -0.000043206 -0.000002959 -0.000013273 7 7 -0.000027270 -0.000020671 0.000041267 8 7 -0.000037111 0.000008796 0.000049337 9 7 0.000080956 0.000022060 0.000026621 10 6 0.000031774 0.000077584 -0.000115638 11 6 0.000004901 -0.000040539 0.000047332 12 6 -0.000016841 -0.000003682 0.000041635 13 6 0.000011806 -0.000017794 0.000133468 14 6 -0.000004118 0.000018550 -0.000000941 15 6 0.000024180 0.000027152 -0.000115623 16 6 -0.000007051 0.000022702 -0.000090872 17 6 -0.000041906 -0.000004795 -0.000043091 18 6 0.000019397 -0.000003864 0.000026794 19 6 0.000068914 0.000004709 0.000021304 20 6 0.000100761 0.000032808 -0.000000134 21 6 -0.000054781 0.000080800 -0.000012083 22 6 -0.000009701 -0.000007865 -0.000041230 23 6 -0.000223202 -0.000037525 -0.000024878 24 6 -0.000017516 0.000005319 0.000014518 25 6 0.000014373 -0.000012031 0.000010715 26 6 -0.000014217 -0.000011507 0.000031875 27 6 0.000021228 -0.000010208 -0.000015915 28 6 0.000041696 0.000004408 0.000007053 29 6 -0.000016137 0.000015334 -0.000041394 30 6 0.000035257 -0.000000893 0.000065287 31 6 -0.000128925 -0.000027118 -0.000078223 32 1 -0.000015540 0.000025613 -0.000017749 33 1 -0.000002072 -0.000011441 -0.000002916 34 1 -0.000003428 -0.000004813 0.000006483 35 1 0.000005281 0.000002469 -0.000012612 36 1 0.000007978 -0.000000581 0.000004865 37 1 0.000001498 0.000005277 0.000005266 38 1 0.000016348 -0.000019434 0.000012404 39 1 -0.000006846 -0.000001570 -0.000005796 40 1 -0.000004122 -0.000001230 0.000001169 41 1 -0.000008288 0.000001331 -0.000005220 42 1 0.000012602 -0.000004670 -0.000008828 43 1 -0.000015186 -0.000008591 0.000000962 44 1 0.000001769 -0.000005987 0.000008607 45 1 0.000009952 0.000012418 -0.000022215 46 1 -0.000001472 0.000001828 0.000000429 47 1 -0.000008266 -0.000001120 -0.000005350 48 1 -0.000000505 -0.000000027 0.000006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223202 RMS 0.000042698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129776 RMS 0.000020590 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= -2.91D-07 DEPred=-5.48D-07 R= 5.31D-01 Trust test= 5.31D-01 RLast= 1.00D-02 DXMaxT set to 3.74D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00142 0.00254 0.00295 0.00628 0.00749 Eigenvalues --- 0.00875 0.01040 0.01195 0.01468 0.01492 Eigenvalues --- 0.01615 0.01646 0.01746 0.01765 0.01943 Eigenvalues --- 0.02042 0.02053 0.02112 0.02118 0.02139 Eigenvalues --- 0.02144 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02292 0.02359 0.02461 0.02472 0.02540 Eigenvalues --- 0.02908 0.03621 0.04219 0.04767 0.04880 Eigenvalues --- 0.05338 0.05481 0.05555 0.05640 0.05839 Eigenvalues --- 0.06711 0.07137 0.07762 0.09425 0.12835 Eigenvalues --- 0.14800 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16026 0.16042 0.16098 0.17067 Eigenvalues --- 0.17418 0.18661 0.19298 0.21819 0.22159 Eigenvalues --- 0.22544 0.23045 0.23387 0.23654 0.23998 Eigenvalues --- 0.24046 0.24416 0.24675 0.24943 0.24992 Eigenvalues --- 0.25002 0.25031 0.25101 0.25413 0.25649 Eigenvalues --- 0.26143 0.26976 0.27700 0.28559 0.29447 Eigenvalues --- 0.30867 0.31458 0.32169 0.32414 0.34569 Eigenvalues --- 0.34681 0.34725 0.34840 0.35015 0.35192 Eigenvalues --- 0.35309 0.35620 0.35633 0.35667 0.35723 Eigenvalues --- 0.35787 0.35792 0.35865 0.36092 0.36215 Eigenvalues --- 0.36297 0.38152 0.40953 0.41413 0.41932 Eigenvalues --- 0.42601 0.42752 0.43900 0.45073 0.45302 Eigenvalues --- 0.46245 0.46491 0.46972 0.47211 0.47486 Eigenvalues --- 0.47595 0.48116 0.48381 0.48659 0.50459 Eigenvalues --- 0.51813 0.52598 0.53532 0.54017 0.58809 Eigenvalues --- 0.61172 0.65296 1.30751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.16236508D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81848 0.34821 -0.02731 -0.12290 -0.03811 RFO-DIIS coefs: 0.00465 0.01931 -0.00057 -0.00178 Iteration 1 RMS(Cart)= 0.00118934 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32973 0.00009 -0.00012 0.00036 0.00024 3.32997 R2 3.25330 -0.00002 -0.00002 0.00006 0.00004 3.25334 R3 2.57883 0.00004 -0.00005 0.00012 0.00007 2.57890 R4 2.56494 -0.00013 0.00012 -0.00038 -0.00026 2.56467 R5 2.68215 -0.00007 0.00012 -0.00025 -0.00013 2.68202 R6 1.84177 -0.00002 0.00002 -0.00005 -0.00003 1.84174 R7 2.57255 -0.00006 0.00009 -0.00017 -0.00008 2.57247 R8 2.75887 -0.00001 0.00004 -0.00011 -0.00006 2.75880 R9 2.54187 0.00008 -0.00010 0.00025 0.00015 2.54203 R10 2.45220 -0.00003 0.00006 -0.00013 -0.00008 2.45212 R11 2.61366 0.00003 0.00004 -0.00002 0.00002 2.61369 R12 2.50173 0.00001 -0.00003 0.00005 0.00003 2.50175 R13 2.50656 -0.00003 0.00010 -0.00020 -0.00010 2.50646 R14 2.56634 0.00002 0.00002 -0.00003 -0.00000 2.56634 R15 2.18644 0.00007 0.00001 0.00001 0.00001 2.18645 R16 2.97142 0.00000 0.00011 0.00002 0.00014 2.97156 R17 2.93634 -0.00000 0.00004 -0.00002 0.00002 2.93637 R18 2.91760 -0.00005 0.00009 -0.00010 -0.00001 2.91759 R19 2.90858 -0.00002 0.00004 -0.00005 -0.00001 2.90857 R20 2.85815 -0.00001 0.00006 -0.00006 -0.00001 2.85814 R21 2.06207 -0.00001 -0.00004 0.00001 -0.00003 2.06204 R22 2.06021 -0.00000 -0.00001 0.00000 -0.00000 2.06021 R23 2.05522 0.00001 -0.00003 0.00003 -0.00000 2.05522 R24 2.63774 -0.00007 0.00008 -0.00015 -0.00007 2.63767 R25 2.64384 0.00004 -0.00001 0.00007 0.00006 2.64389 R26 2.05824 0.00001 -0.00001 0.00002 0.00001 2.05825 R27 2.06242 -0.00001 -0.00000 -0.00002 -0.00003 2.06239 R28 2.06343 -0.00000 -0.00001 -0.00000 -0.00001 2.06342 R29 2.61748 -0.00002 -0.00001 -0.00005 -0.00006 2.61743 R30 2.63267 -0.00004 0.00002 -0.00009 -0.00007 2.63260 R31 2.04321 -0.00000 -0.00001 0.00000 -0.00000 2.04321 R32 2.59429 -0.00001 -0.00001 -0.00002 -0.00003 2.59426 R33 2.78542 0.00000 0.00002 0.00002 0.00004 2.78546 R34 2.61653 0.00003 -0.00001 0.00010 0.00009 2.61662 R35 2.04417 0.00000 0.00000 0.00001 0.00001 2.04419 R36 2.61464 0.00005 -0.00004 0.00011 0.00007 2.61471 R37 2.04511 0.00001 0.00000 0.00002 0.00002 2.04514 R38 2.03887 -0.00001 0.00001 -0.00003 -0.00002 2.03885 R39 2.03747 -0.00001 0.00001 -0.00002 -0.00001 2.03746 R40 2.65623 0.00002 0.00002 -0.00000 0.00002 2.65624 R41 2.65446 0.00002 0.00006 0.00000 0.00006 2.65453 R42 2.03960 -0.00001 0.00002 -0.00003 -0.00002 2.03958 R43 2.61830 0.00002 -0.00003 0.00004 0.00000 2.61830 R44 2.04580 -0.00002 0.00001 -0.00003 -0.00003 2.04577 R45 2.62144 -0.00001 -0.00002 -0.00002 -0.00004 2.62140 R46 2.04364 0.00000 -0.00003 0.00001 -0.00002 2.04362 R47 2.65414 0.00001 0.00004 -0.00002 0.00003 2.65417 R48 2.04608 -0.00001 0.00001 -0.00001 -0.00000 2.04608 R49 2.65093 0.00001 0.00001 0.00000 0.00001 2.65094 R50 2.04635 -0.00001 0.00001 -0.00001 0.00000 2.04635 R51 2.69850 -0.00002 -0.00003 0.00000 -0.00003 2.69846 A1 1.55933 -0.00002 0.00008 -0.00015 -0.00007 1.55925 A2 1.88861 -0.00000 0.00000 0.00000 0.00000 1.88861 A3 2.10552 0.00003 0.00006 -0.00001 0.00005 2.10558 A4 1.90586 -0.00003 0.00003 -0.00009 -0.00006 1.90580 A5 2.27179 0.00000 -0.00009 0.00010 0.00001 2.27180 A6 1.96520 -0.00001 0.00001 0.00002 0.00003 1.96523 A7 1.79801 0.00001 0.00014 -0.00014 -0.00001 1.79801 A8 1.79887 -0.00004 0.00023 -0.00029 -0.00006 1.79880 A9 1.87105 -0.00001 0.00001 0.00002 0.00004 1.87109 A10 1.90171 0.00004 -0.00012 0.00029 0.00017 1.90188 A11 1.92517 -0.00001 -0.00006 0.00014 0.00008 1.92525 A12 1.92229 -0.00002 0.00008 -0.00018 -0.00010 1.92219 A13 1.90858 0.00001 0.00007 -0.00020 -0.00013 1.90845 A14 1.93403 -0.00002 0.00001 -0.00007 -0.00005 1.93398 A15 1.94988 0.00001 0.00007 -0.00008 -0.00001 1.94987 A16 1.98260 0.00001 0.00009 -0.00008 0.00001 1.98261 A17 1.85349 -0.00002 0.00001 -0.00015 -0.00014 1.85335 A18 1.92280 -0.00002 0.00006 -0.00016 -0.00010 1.92270 A19 1.88727 0.00001 -0.00014 0.00025 0.00012 1.88738 A20 1.86195 0.00001 -0.00013 0.00026 0.00013 1.86207 A21 1.96115 -0.00001 0.00003 -0.00006 -0.00003 1.96112 A22 1.88611 0.00002 -0.00003 0.00014 0.00012 1.88623 A23 1.87173 -0.00000 -0.00006 0.00002 -0.00004 1.87168 A24 1.89721 -0.00001 0.00009 -0.00019 -0.00010 1.89711 A25 1.94510 0.00000 -0.00001 0.00003 0.00002 1.94512 A26 1.90089 -0.00000 -0.00003 0.00008 0.00005 1.90094 A27 2.15104 0.00001 0.00000 0.00006 0.00006 2.15110 A28 2.10938 -0.00001 0.00000 -0.00004 -0.00004 2.10934 A29 2.02273 0.00000 -0.00001 -0.00002 -0.00002 2.02271 A30 1.93439 0.00001 0.00007 -0.00008 -0.00001 1.93438 A31 1.93256 0.00000 -0.00000 0.00002 0.00002 1.93258 A32 1.91375 -0.00002 -0.00001 -0.00007 -0.00008 1.91367 A33 1.89920 -0.00000 -0.00002 0.00007 0.00005 1.89925 A34 1.89505 0.00000 -0.00001 0.00004 0.00003 1.89509 A35 1.88787 0.00000 -0.00003 0.00002 -0.00000 1.88786 A36 1.97709 0.00000 -0.00004 0.00004 -0.00001 1.97709 A37 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D62 -1.02831 -0.00001 0.00034 -0.00045 -0.00012 -1.02842 D63 1.92028 -0.00000 -0.00013 0.00022 0.00009 1.92037 D64 -1.26398 -0.00000 -0.00031 0.00012 -0.00019 -1.26418 D65 -2.16026 -0.00000 0.00010 -0.00008 0.00001 -2.16025 D66 0.93866 -0.00000 -0.00009 -0.00018 -0.00027 0.93839 D67 -0.11577 0.00001 -0.00011 0.00028 0.00017 -0.11560 D68 2.98316 0.00000 -0.00029 0.00018 -0.00011 2.98304 D69 0.00691 0.00000 -0.00005 0.00009 0.00003 0.00694 D70 -3.13527 0.00000 -0.00013 0.00022 0.00009 -3.13517 D71 3.13901 -0.00000 0.00017 -0.00022 -0.00005 3.13896 D72 -0.00317 0.00000 0.00010 -0.00009 0.00001 -0.00315 D73 3.13522 0.00000 0.00008 -0.00013 -0.00005 3.13517 D74 0.00278 0.00000 0.00008 -0.00015 -0.00007 0.00271 D75 0.00287 0.00000 -0.00014 0.00017 0.00003 0.00291 D76 -3.12956 0.00000 -0.00014 0.00015 0.00001 -3.12955 D77 -3.14062 -0.00000 -0.00008 0.00009 0.00001 -3.14060 D78 0.00145 0.00000 -0.00006 0.00010 0.00004 0.00148 D79 0.00154 -0.00000 -0.00001 -0.00004 -0.00005 0.00150 D80 -3.13958 -0.00000 0.00001 -0.00003 -0.00002 -3.13960 D81 -0.00104 -0.00000 0.00009 -0.00013 -0.00004 -0.00109 D82 -3.14025 0.00000 0.00003 -0.00002 0.00001 -3.14024 D83 3.13130 -0.00000 0.00009 -0.00011 -0.00002 3.13128 D84 -0.00791 0.00000 0.00003 -0.00000 0.00003 -0.00787 D85 0.00195 -0.00000 -0.00009 0.00027 0.00018 0.00213 D86 -3.13576 -0.00000 -0.00013 0.00005 -0.00008 -3.13584 D87 3.14092 -0.00000 0.00005 0.00009 0.00013 3.14105 D88 0.00322 -0.00000 0.00001 -0.00014 -0.00013 0.00308 D89 -3.03567 -0.00001 -0.00029 -0.00089 -0.00118 -3.03684 D90 0.10718 -0.00002 -0.00022 -0.00104 -0.00126 0.10592 D91 0.10867 -0.00001 -0.00043 -0.00070 -0.00113 0.10754 D92 -3.03167 -0.00002 -0.00037 -0.00084 -0.00121 -3.03289 D93 -3.14135 -0.00000 0.00006 -0.00013 -0.00007 -3.14141 D94 0.00053 0.00000 -0.00006 0.00009 0.00004 0.00057 D95 -0.00023 -0.00000 0.00005 -0.00014 -0.00009 -0.00032 D96 -3.14153 0.00000 -0.00007 0.00008 0.00001 -3.14152 D97 3.14112 0.00000 -0.00010 0.00021 0.00011 3.14123 D98 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D99 -0.00283 0.00000 -0.00005 0.00011 0.00006 -0.00277 D100 3.13848 -0.00000 0.00007 -0.00012 -0.00005 3.13843 D101 -3.13610 -0.00000 0.00002 -0.00012 -0.00010 -3.13620 D102 0.01227 -0.00000 -0.00002 -0.00014 -0.00016 0.01211 D103 0.00426 0.00000 -0.00004 0.00002 -0.00002 0.00424 D104 -3.13056 -0.00000 -0.00008 0.00000 -0.00008 -3.13064 D105 3.13710 0.00000 -0.00001 0.00009 0.00008 3.13718 D106 -0.00311 0.00000 -0.00002 0.00008 0.00007 -0.00304 D107 -0.00327 -0.00000 0.00005 -0.00005 -0.00000 -0.00328 D108 3.13970 -0.00000 0.00004 -0.00006 -0.00002 3.13968 D109 -0.00238 -0.00000 0.00001 0.00002 0.00003 -0.00235 D110 -3.14044 0.00000 -0.00001 0.00001 -0.00001 -3.14044 D111 3.13256 0.00000 0.00005 0.00004 0.00009 3.13265 D112 -0.00550 0.00000 0.00002 0.00003 0.00005 -0.00545 D113 0.00042 0.00000 -0.00002 0.00003 0.00001 0.00044 D114 -3.13994 -0.00000 -0.00000 0.00001 0.00000 -3.13994 D115 3.14062 0.00000 -0.00002 0.00004 0.00003 3.14065 D116 0.00026 -0.00000 0.00000 0.00002 0.00002 0.00028 D117 -0.00056 0.00000 0.00001 -0.00003 -0.00002 -0.00058 D118 3.14147 0.00000 -0.00001 -0.00000 -0.00002 3.14145 D119 3.13750 0.00000 0.00004 -0.00002 0.00002 3.13752 D120 -0.00365 0.00000 0.00001 0.00001 0.00002 -0.00363 D121 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D122 -3.14050 -0.00000 0.00002 -0.00002 -0.00000 -3.14051 D123 -3.14129 -0.00000 -0.00003 0.00004 0.00001 -3.14128 D124 -0.00014 -0.00000 0.00000 0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006474 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-2.969792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750895 -1.696599 2.557291 2 9 0 -3.579614 -1.143065 1.752433 3 9 0 -7.060545 -1.208864 -1.393143 4 8 0 -0.920681 0.297339 -1.306843 5 7 0 -2.142811 2.083169 0.703578 6 7 0 1.562151 -1.011581 0.218732 7 7 0 -1.829743 2.806493 -0.406334 8 7 0 -3.454555 3.839465 0.765954 9 7 0 8.716387 0.914550 -1.614059 10 6 0 -1.589251 -0.201977 -0.158796 11 6 0 -0.887819 -1.552442 0.237356 12 6 0 -1.452124 0.830322 0.994474 13 6 0 -3.075186 -0.472217 -0.479218 14 6 0 -0.811473 -2.525189 -0.952987 15 6 0 0.483661 -1.366139 0.847167 16 6 0 -3.992243 -0.926998 0.469685 17 6 0 -3.577385 -0.279117 -1.770712 18 6 0 2.668925 -0.965085 1.046900 19 6 0 -5.326558 -1.181798 0.199250 20 6 0 -4.910155 -0.520150 -2.096875 21 6 0 -3.112843 2.717863 1.386014 22 6 0 2.414703 -1.304518 2.352579 23 6 0 -5.757771 -0.967680 -1.099010 24 6 0 3.973894 -0.569368 0.487303 25 6 0 -2.645775 3.845775 -0.324975 26 6 0 5.150187 -0.625873 1.254712 27 6 0 4.061883 -0.121788 -0.841287 28 6 0 6.370609 -0.245400 0.720348 29 6 0 5.278334 0.260656 -1.387428 30 6 0 6.443809 0.202440 -0.608851 31 6 0 7.699029 0.595908 -1.164450 32 1 0 -1.514065 -2.006130 1.007203 33 1 0 -0.394898 1.052930 1.140371 34 1 0 -1.862780 0.444310 1.924624 35 1 0 -0.176657 -2.123303 -1.741533 36 1 0 -1.805430 -2.713084 -1.362661 37 1 0 -0.393917 -3.478281 -0.622013 38 1 0 -1.098571 1.253415 -1.371122 39 1 0 -2.897688 0.061783 -2.539370 40 1 0 -5.996008 -1.531926 0.973459 41 1 0 -5.281206 -0.366470 -3.101836 42 1 0 -3.527090 2.339929 2.307762 43 1 0 3.092412 -1.343661 3.190223 44 1 0 -2.651936 4.625279 -1.071447 45 1 0 5.119604 -0.975624 2.278779 46 1 0 3.163708 -0.075804 -1.441850 47 1 0 7.267942 -0.295722 1.324155 48 1 0 5.330247 0.605041 -2.412776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439314 0.000000 3 F 8.767121 4.692106 0.000000 4 O 4.658486 4.301611 6.322501 0.000000 5 N 5.108468 3.684168 6.278362 2.953740 0.000000 6 N 2.568315 5.367241 8.774277 3.194543 4.851731 7 N 5.976672 4.829217 6.667696 2.816587 1.361291 8 N 7.179325 5.080786 6.568903 4.823242 2.192975 9 N 9.363083 12.913509 15.920719 9.661698 11.165093 10 C 3.884239 2.915474 5.698464 1.419265 2.504398 11 C 2.843988 3.115896 6.393678 2.409838 3.874279 12 C 3.698787 2.999162 6.427549 2.421273 1.459896 13 C 5.035712 2.384271 4.154636 2.432914 2.966197 14 C 3.930599 4.110009 6.401356 2.846719 5.074804 15 C 1.762142 4.168870 7.871390 3.062531 4.337822 16 C 5.239060 1.364694 3.600563 3.753605 3.540651 17 C 6.282904 3.627528 3.624829 2.757817 3.709516 18 C 2.548575 6.290763 10.033735 4.474270 5.706359 19 C 6.539175 2.337881 2.354392 4.885479 4.588093 20 C 7.422452 4.120137 2.365109 4.148294 4.719958 21 C 5.982294 3.906265 6.223122 4.232728 1.345183 22 C 1.721596 6.026449 10.189206 5.204047 5.913253 23 C 7.500840 3.592471 1.357167 5.004090 5.062109 24 C 3.992896 7.680180 11.211774 5.284600 6.670592 25 C 7.110748 5.484177 6.795627 4.065883 2.101825 26 C 4.711362 8.759260 12.508117 6.653519 7.799389 27 C 4.999301 8.134056 11.189043 5.021788 6.763628 28 C 6.087817 10.043801 13.630517 7.587290 8.826145 29 C 6.315803 9.502232 12.426080 6.199647 7.922578 30 C 6.785284 10.385329 13.600532 7.398102 8.887612 31 C 8.208746 11.778796 14.871265 8.626055 10.127354 32 H 2.761997 2.359395 6.095961 3.318567 4.148479 33 H 3.298548 3.916559 7.480993 2.614617 2.075423 34 H 3.437304 2.344553 6.384146 3.369203 2.062822 35 H 4.418407 4.974814 6.953092 2.569443 5.247736 36 H 4.788952 3.913629 5.466245 3.138239 5.233279 37 H 3.820074 4.608676 7.084407 3.873213 5.978759 38 H 5.249337 4.653524 6.450460 0.974607 2.466436 39 H 6.509994 4.509573 4.500862 2.341616 3.895195 40 H 6.932269 2.568457 2.615036 5.857041 5.290452 41 H 8.377423 5.202157 2.606781 4.762019 5.507398 42 H 5.887018 3.527379 6.227033 4.902133 2.134376 43 H 2.451095 6.828134 11.140375 6.246711 6.733062 44 H 8.044449 6.489120 7.319600 4.667303 3.142013 45 H 4.436552 8.716735 12.723735 7.138779 8.036177 46 H 4.943862 7.537565 10.286960 4.103620 6.117448 47 H 6.779010 10.889026 14.612428 8.621334 9.726587 48 H 7.139298 9.989518 12.564300 6.355460 8.230621 6 7 8 9 10 6 N 0.000000 7 N 5.145225 0.000000 8 N 6.999960 2.254175 0.000000 9 N 7.632313 10.782343 12.741720 0.000000 10 C 3.275564 3.028201 4.546182 10.467598 0.000000 11 C 2.509030 4.505760 5.995015 10.087347 1.572482 12 C 3.616661 2.451553 3.621725 10.498103 1.553859 13 C 4.720481 3.508045 4.503885 11.926952 1.543924 14 C 3.049266 5.455505 7.102779 10.151302 2.575460 15 C 1.297606 4.932946 6.527975 8.890273 2.581511 16 C 5.560704 4.402587 4.805835 13.009327 2.587473 17 C 5.559606 3.799575 4.838645 12.352580 2.560645 18 C 1.383103 6.047703 7.788430 6.869172 4.490891 19 C 6.890838 5.338624 5.388750 14.313877 3.880168 20 C 6.891610 4.838741 5.414869 13.710366 3.858211 21 C 6.093181 2.206063 1.326361 12.336250 3.637751 22 C 2.316454 6.521299 7.964052 7.769794 4.853272 23 C 7.437717 5.491228 5.647260 14.605113 4.341298 24 C 2.466614 6.773273 8.642760 5.395274 5.612575 25 C 6.449508 1.323871 1.358047 11.804768 4.186663 26 C 3.754468 7.953592 9.706683 4.829134 6.899110 27 C 2.857278 6.593578 8.647057 4.830692 5.692762 28 C 4.894887 8.822088 10.640585 3.506796 8.008380 29 C 4.243625 7.613710 9.680303 3.507014 6.991945 30 C 5.097973 8.676045 10.634644 2.584986 8.055815 31 C 6.492957 9.811163 11.774955 1.157021 9.376572 32 H 3.327749 5.025841 6.163983 10.957351 2.149460 33 H 2.990261 2.743367 4.155294 9.519536 2.165434 34 H 4.093878 3.318790 3.924709 11.165222 2.198441 35 H 2.846404 5.368271 7.251669 9.398459 2.862162 36 H 4.091029 5.601863 7.084244 11.132455 2.793149 37 H 3.258476 6.450310 8.052538 10.162616 3.518176 38 H 3.838917 1.969131 4.099439 9.823811 1.956698 39 H 5.352513 3.636451 5.050361 11.682044 2.729232 40 H 7.613549 6.171181 5.945913 15.137208 4.740282 41 H 7.633733 5.407959 5.998862 14.134607 4.724307 42 H 6.441819 3.234963 2.151985 12.935035 4.037377 43 H 3.358829 7.374728 8.695093 7.733676 5.868333 44 H 7.155228 2.103892 2.153542 11.970912 5.026394 45 H 4.111029 8.355098 9.949368 5.627059 7.179766 46 H 2.489618 5.857856 8.000321 5.642934 4.924710 47 H 5.855806 9.766586 11.505794 3.492256 8.980968 48 H 4.872048 7.754848 9.886282 3.492805 7.321964 11 12 13 14 15 11 C 0.000000 12 C 2.563051 0.000000 13 C 2.542624 2.550040 0.000000 14 C 1.539150 3.932238 3.092499 0.000000 15 C 1.512461 2.931451 3.901767 2.502264 0.000000 16 C 3.175312 3.133015 1.395793 3.833473 4.513210 17 C 3.589911 3.659760 1.399089 3.655651 4.952475 18 C 3.694696 4.495474 5.963788 4.306581 2.230721 19 C 4.454349 4.437594 2.456114 4.849571 5.849138 20 C 4.763764 4.830962 2.446677 4.704026 6.202930 21 C 4.950318 2.544425 3.695553 6.185210 5.468479 22 C 3.929668 4.621076 6.233031 4.777554 2.449283 23 C 5.083724 5.114107 2.797480 5.187777 6.549951 24 C 4.966403 5.626546 7.115695 5.366508 3.598064 25 C 5.705030 3.501243 4.342031 6.659448 6.191230 26 C 6.192823 6.765999 8.407549 6.634962 4.742420 27 C 5.264009 5.889041 7.154834 5.434925 4.147645 28 C 7.390969 7.901106 9.524360 7.718794 5.994021 29 C 6.629381 7.162195 8.434645 6.710843 5.534326 30 C 7.586070 8.081500 9.543753 7.758705 6.332755 31 C 8.961832 9.405292 10.848693 9.067227 7.743240 32 H 1.091184 2.837157 2.645645 2.146021 2.103832 33 H 2.801137 1.090214 3.483257 4.166368 2.590314 34 H 2.790061 1.087576 2.844012 4.266593 3.153478 35 H 2.178907 4.223322 3.566650 1.089177 2.776812 36 H 2.179255 4.270437 2.722909 1.091370 3.455074 37 H 2.165944 4.721959 4.030635 1.091916 2.718415 38 H 3.241057 2.429002 2.771336 3.812494 3.779726 39 H 3.788865 3.894658 2.135623 3.682571 4.994108 40 H 5.160994 5.121283 3.429935 5.619357 6.483020 41 H 5.644341 5.733580 3.428679 5.408894 7.058871 42 H 5.138374 2.882555 3.984926 6.455729 5.652823 43 H 4.960368 5.495482 7.229348 5.813993 3.506565 44 H 6.556624 4.484337 5.149208 7.384480 7.029235 45 H 6.370970 6.935308 8.661093 6.929872 4.867646 46 H 4.627641 5.297419 6.325156 4.694735 3.753293 47 H 8.323275 8.798648 10.500647 8.685208 6.884749 48 H 7.095230 7.593462 8.691975 7.046279 6.164590 16 17 18 19 20 16 C 0.000000 17 C 2.368805 0.000000 18 C 6.686239 6.886646 0.000000 19 C 1.385082 2.784813 8.043210 0.000000 20 C 2.755961 1.393110 8.217284 2.425563 0.000000 21 C 3.859794 4.377512 6.863523 4.638566 5.083854 22 C 6.688556 7.345618 1.372822 8.036106 8.606185 23 C 2.362107 2.383146 8.695640 1.384655 1.383644 24 C 7.974180 7.886995 1.474002 9.325043 9.252390 25 C 5.022332 4.469092 7.298798 5.721703 5.227652 26 C 9.181011 9.243589 2.512948 10.544440 10.604471 27 C 8.199754 7.697207 2.493338 9.505217 9.068223 28 C 10.388268 10.255199 3.785108 11.746152 11.630472 29 C 9.529061 8.880429 3.773249 10.819517 10.242963 30 C 10.552254 10.099810 4.284201 11.879001 11.473834 31 C 11.902752 11.326551 5.712155 13.216877 12.692775 32 H 2.755871 3.867387 4.310772 3.983392 4.834963 33 H 4.160628 4.514087 3.669896 5.495542 5.774244 34 H 2.920949 4.137478 4.826297 4.197487 5.137035 35 H 4.569391 3.868698 4.148995 5.583417 5.010227 36 H 3.365969 3.038178 5.374136 4.145207 3.871350 37 H 4.544096 4.657105 4.299119 5.502659 5.596621 38 H 4.064001 2.941572 4.996259 5.125641 4.266195 39 H 3.351142 1.081220 6.700968 3.865998 2.141138 40 H 2.152858 3.866489 8.683765 1.081736 3.410237 41 H 3.838148 2.163915 8.987488 3.400586 1.082240 42 H 3.777261 4.847255 7.134669 4.481793 5.430815 43 H 7.600478 8.380353 2.217317 8.935948 9.626664 44 H 5.916020 5.039696 8.003196 6.518467 5.711961 45 H 9.289830 9.618790 2.742893 10.653133 10.952163 46 H 7.455611 6.752172 2.688774 8.717858 8.112569 47 H 11.310190 11.278280 4.655735 12.675644 12.651476 48 H 9.877477 8.974402 4.638673 11.116787 10.306876 21 22 23 24 25 21 C 0.000000 22 C 6.904169 0.000000 23 C 5.172448 8.877853 0.000000 24 C 7.863548 2.539837 9.868148 0.000000 25 C 2.101861 7.700860 5.783857 7.998330 0.000000 26 C 8.914901 3.024689 11.164246 1.405623 9.125133 27 C 8.031262 3.783231 9.859390 1.404715 7.810301 28 C 9.957906 4.408525 12.285331 2.429714 9.956183 29 C 9.172878 4.963648 11.107998 2.430046 8.762042 30 C 10.081489 5.222517 12.267355 2.810289 9.796683 31 C 11.309471 6.626101 13.547493 4.238254 10.875721 32 H 5.001569 4.211593 4.850109 5.696689 6.107393 33 H 3.196805 3.862754 6.152894 4.705814 3.874747 34 H 2.649868 4.640949 5.129039 6.095916 4.152558 35 H 6.468355 4.913991 5.735603 4.960796 6.613098 36 H 6.225730 5.796257 4.328619 6.435718 6.693399 37 H 7.058111 4.632688 5.941513 5.363779 7.668174 38 H 3.715332 5.722942 5.168700 5.701419 3.195088 39 H 4.744437 7.349792 3.363704 7.535100 4.391537 40 H 5.152043 8.526063 2.161078 10.028051 6.467585 41 H 5.861374 9.479325 2.144733 9.928744 5.692053 42 H 1.078913 6.970574 5.246172 8.248808 3.158416 43 H 7.632583 1.078178 9.841982 2.946577 8.497861 44 H 3.144803 8.518056 6.397513 8.562458 1.079299 45 H 9.067086 2.725822 11.389768 2.164967 9.504027 46 H 7.429433 4.058132 8.972501 2.149799 7.097625 47 H 10.809542 5.062534 13.266215 3.409685 10.869838 48 H 9.496346 5.903848 11.275797 3.410189 8.858792 26 27 28 29 30 26 C 0.000000 27 C 2.414896 0.000000 28 C 1.385545 2.790018 0.000000 29 C 2.789849 1.387186 2.427319 0.000000 30 C 2.415042 2.415103 1.404525 1.402820 0.000000 31 C 3.720443 3.721338 2.454581 2.453952 1.427965 32 H 6.810185 6.169186 8.083968 7.550448 8.415294 33 H 5.794775 5.016954 6.901751 6.261232 7.109924 34 H 7.125712 6.562954 8.349531 7.873940 8.687716 35 H 6.292459 4.773021 7.242518 5.963688 7.107926 36 H 7.719307 6.435216 8.790677 7.682672 8.781711 37 H 6.511176 5.582856 7.616578 6.836661 7.765461 38 H 7.033755 5.366768 7.899959 6.453740 7.653307 39 H 8.923913 7.166088 9.829621 8.259168 9.539929 40 H 11.186496 10.317120 12.435933 11.657527 12.659415 41 H 11.307553 9.615782 12.263301 10.716173 12.000609 42 H 9.230386 8.577241 10.352210 9.773090 10.606334 43 H 2.914766 4.322722 4.248887 5.320431 5.296722 44 H 9.688072 8.225752 10.408668 9.057537 10.124628 45 H 1.082577 3.403325 2.127662 3.872293 3.388180 46 H 3.394130 1.081438 3.871443 2.141917 3.395639 47 H 2.144460 3.872751 1.082737 3.408926 2.159600 48 H 3.872730 2.146300 3.409116 1.082882 2.157835 31 32 33 34 35 31 C 0.000000 32 H 9.816709 0.000000 33 H 8.428092 3.260079 0.000000 34 H 10.049555 2.639682 1.772046 0.000000 35 H 8.351860 3.059075 4.294351 4.782923 0.000000 36 H 10.065955 2.490167 4.736837 4.558362 1.773214 37 H 9.076840 2.465017 4.861880 4.902004 1.771014 38 H 8.824557 4.056316 2.615902 3.478592 3.519852 39 H 10.698884 4.332304 4.559257 4.598326 3.579826 40 H 14.023280 4.507086 6.171043 4.679081 6.448702 41 H 13.159261 5.810684 6.624728 6.132561 5.567164 42 H 11.879546 4.963059 3.581870 2.551489 6.895116 43 H 6.629181 5.140434 4.701794 5.417795 5.967987 44 H 11.107969 7.042097 4.769491 5.203818 7.219376 45 H 4.580281 6.832599 5.985043 7.134096 6.747625 46 H 4.593178 5.621884 4.539337 6.072005 3.929389 47 H 2.678431 8.952630 7.782785 9.180321 8.255940 48 H 2.677598 8.084496 6.752981 8.401102 6.182267 36 37 38 39 40 36 H 0.000000 37 H 1.768179 0.000000 38 H 4.028999 4.842174 0.000000 39 H 3.205863 4.741011 2.453897 0.000000 40 H 4.941005 6.141438 6.102464 4.947672 0.000000 41 H 4.540082 6.302260 4.807685 2.486147 4.298518 42 H 6.478353 7.228550 4.540088 5.392660 4.781964 43 H 6.825901 5.589654 6.716771 8.407425 9.356755 44 H 7.392763 8.424271 3.724542 4.800071 7.299016 45 H 8.014670 6.713926 7.546926 9.411043 11.205809 46 H 5.626175 4.990559 4.465294 6.161494 9.584070 47 H 9.766713 8.521756 8.925406 10.880931 13.326048 48 H 7.939180 7.255784 6.544856 8.246822 12.013212 41 42 43 44 45 41 H 0.000000 42 H 6.298037 0.000000 43 H 10.519619 7.626623 0.000000 44 H 5.996091 4.172262 9.315987 0.000000 45 H 11.725994 9.260618 2.252930 10.148447 0.000000 46 H 8.611424 8.041277 4.802983 7.487263 4.298637 47 H 13.306972 11.155575 4.692061 11.329569 2.447229 48 H 10.678089 10.185565 6.340264 9.037518 4.955155 46 47 48 46 H 0.000000 47 H 4.954177 0.000000 48 H 2.469846 4.304728 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702328 0.0615997 0.0586326 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9921137241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000022 -0.000022 -0.000038 Rot= 1.000000 -0.000024 0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3398. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1639 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3179 588. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531374 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024372 0.000012339 0.000061139 2 9 0.000010258 -0.000006005 0.000019789 3 9 0.000049718 0.000009609 0.000008676 4 8 -0.000052630 -0.000010266 0.000016188 5 7 0.000028075 -0.000016371 -0.000035697 6 7 -0.000020512 0.000017158 -0.000010705 7 7 -0.000014523 0.000014936 0.000044662 8 7 -0.000007212 0.000023107 0.000037630 9 7 0.000036741 0.000036933 -0.000025045 10 6 0.000013981 0.000020125 -0.000056772 11 6 0.000001329 -0.000007248 0.000026910 12 6 -0.000012022 -0.000018949 0.000017217 13 6 0.000015519 -0.000004199 0.000083759 14 6 -0.000005102 0.000017139 0.000010910 15 6 0.000004210 -0.000006375 -0.000078534 16 6 0.000011568 0.000016026 -0.000059430 17 6 -0.000015235 0.000001369 -0.000016538 18 6 0.000029016 0.000014708 0.000019341 19 6 0.000015156 0.000004275 -0.000005816 20 6 0.000052571 0.000020817 -0.000006638 21 6 -0.000016912 0.000003982 0.000007297 22 6 -0.000013842 -0.000031612 -0.000032083 23 6 -0.000098540 -0.000025973 0.000011809 24 6 -0.000028979 0.000000373 0.000000019 25 6 0.000006753 -0.000021161 -0.000048350 26 6 -0.000015048 -0.000004780 0.000013050 27 6 0.000007553 -0.000021513 0.000018343 28 6 0.000040539 0.000010255 -0.000006871 29 6 -0.000007689 0.000012545 -0.000026905 30 6 0.000001103 0.000017514 0.000002912 31 6 -0.000039518 -0.000058119 0.000030753 32 1 -0.000010614 0.000009947 -0.000011078 33 1 -0.000000372 0.000001454 0.000004952 34 1 0.000002743 -0.000008979 0.000003248 35 1 0.000003190 -0.000000336 -0.000011732 36 1 0.000002573 -0.000001363 -0.000000238 37 1 0.000005300 -0.000000059 -0.000001421 38 1 0.000011282 -0.000014443 0.000012110 39 1 -0.000007972 -0.000000805 -0.000009029 40 1 0.000000861 -0.000001180 0.000001941 41 1 -0.000000290 0.000002785 -0.000000946 42 1 0.000007971 -0.000009653 -0.000001942 43 1 -0.000012122 -0.000010195 0.000001837 44 1 0.000001091 0.000001094 0.000005748 45 1 0.000007985 0.000008671 -0.000013505 46 1 -0.000003914 0.000003644 -0.000004269 47 1 -0.000008067 -0.000000550 -0.000005527 48 1 -0.000000346 -0.000000672 0.000008831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098540 RMS 0.000023529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051531 RMS 0.000011701 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= -2.88D-07 DEPred=-2.97D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 3.73D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00173 0.00253 0.00309 0.00625 0.00755 Eigenvalues --- 0.00875 0.00951 0.01210 0.01483 0.01547 Eigenvalues --- 0.01597 0.01649 0.01754 0.01899 0.02038 Eigenvalues --- 0.02046 0.02100 0.02117 0.02127 0.02142 Eigenvalues --- 0.02152 0.02156 0.02160 0.02165 0.02188 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02290 0.02362 0.02469 0.02479 0.02865 Eigenvalues --- 0.03059 0.03668 0.04666 0.04822 0.05157 Eigenvalues --- 0.05341 0.05464 0.05538 0.05639 0.05837 Eigenvalues --- 0.07061 0.07713 0.08445 0.09438 0.12985 Eigenvalues --- 0.14923 0.15861 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16026 0.16058 0.16131 0.16911 Eigenvalues --- 0.17600 0.18550 0.19311 0.21039 0.22037 Eigenvalues --- 0.22446 0.22856 0.23275 0.23632 0.23946 Eigenvalues --- 0.24080 0.24416 0.24725 0.24939 0.24977 Eigenvalues --- 0.24996 0.25012 0.25301 0.25651 0.25953 Eigenvalues --- 0.26416 0.26976 0.27298 0.28537 0.29791 Eigenvalues --- 0.30855 0.31330 0.32509 0.32715 0.34574 Eigenvalues --- 0.34683 0.34698 0.34847 0.35037 0.35219 Eigenvalues --- 0.35386 0.35618 0.35633 0.35683 0.35709 Eigenvalues --- 0.35790 0.35800 0.35997 0.36092 0.36277 Eigenvalues --- 0.36299 0.38135 0.40847 0.40970 0.41444 Eigenvalues --- 0.42216 0.42685 0.43753 0.45029 0.45479 Eigenvalues --- 0.45726 0.46459 0.46943 0.47229 0.47513 Eigenvalues --- 0.47556 0.48117 0.48554 0.49632 0.50064 Eigenvalues --- 0.51576 0.52217 0.53425 0.54117 0.59515 Eigenvalues --- 0.61582 0.65308 1.30424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.62006268D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55384 -0.11377 -0.07442 -0.49080 -0.00646 RFO-DIIS coefs: 0.08798 0.04575 -0.01549 -0.00009 0.01346 Iteration 1 RMS(Cart)= 0.00177857 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32997 0.00005 0.00024 -0.00002 0.00022 3.33019 R2 3.25334 -0.00003 0.00014 -0.00014 0.00000 3.25335 R3 2.57890 0.00002 0.00007 -0.00002 0.00005 2.57895 R4 2.56467 -0.00005 -0.00036 0.00013 -0.00024 2.56444 R5 2.68202 -0.00005 -0.00011 -0.00001 -0.00012 2.68190 R6 1.84174 -0.00002 -0.00000 -0.00002 -0.00003 1.84171 R7 2.57247 -0.00002 -0.00013 0.00005 -0.00007 2.57239 R8 2.75880 0.00000 -0.00012 0.00009 -0.00003 2.75877 R9 2.54203 0.00001 0.00025 -0.00013 0.00012 2.54215 R10 2.45212 -0.00000 -0.00012 0.00007 -0.00005 2.45207 R11 2.61369 0.00003 0.00001 0.00003 0.00004 2.61372 R12 2.50175 -0.00001 0.00004 -0.00003 0.00001 2.50176 R13 2.50646 0.00001 -0.00023 0.00017 -0.00006 2.50640 R14 2.56634 0.00003 -0.00004 0.00005 0.00002 2.56635 R15 2.18645 0.00005 -0.00001 0.00003 0.00003 2.18648 R16 2.97156 -0.00002 0.00030 -0.00020 0.00011 2.97167 R17 2.93637 -0.00001 0.00007 -0.00007 -0.00000 2.93637 R18 2.91759 -0.00004 0.00036 -0.00040 -0.00004 2.91755 R19 2.90857 -0.00001 0.00010 -0.00011 -0.00002 2.90856 R20 2.85814 -0.00001 -0.00001 0.00001 0.00000 2.85814 R21 2.06204 -0.00001 -0.00008 0.00004 -0.00004 2.06200 R22 2.06021 0.00000 0.00002 -0.00002 -0.00000 2.06021 R23 2.05522 0.00000 -0.00006 0.00005 -0.00000 2.05522 R24 2.63767 -0.00004 0.00006 -0.00013 -0.00007 2.63760 R25 2.64389 0.00002 0.00009 -0.00003 0.00005 2.64395 R26 2.05825 0.00001 -0.00000 0.00001 0.00001 2.05826 R27 2.06239 -0.00000 -0.00007 0.00004 -0.00003 2.06236 R28 2.06342 0.00000 -0.00003 0.00003 -0.00001 2.06342 R29 2.61743 0.00000 -0.00011 0.00005 -0.00006 2.61737 R30 2.63260 -0.00002 -0.00008 0.00001 -0.00007 2.63253 R31 2.04321 0.00000 -0.00002 0.00002 -0.00000 2.04321 R32 2.59426 -0.00001 -0.00004 0.00002 -0.00003 2.59423 R33 2.78546 -0.00001 0.00013 -0.00009 0.00004 2.78550 R34 2.61662 0.00000 0.00014 -0.00005 0.00008 2.61670 R35 2.04419 0.00000 0.00002 -0.00001 0.00001 2.04420 R36 2.61471 0.00003 0.00004 0.00004 0.00007 2.61478 R37 2.04514 0.00000 0.00004 -0.00002 0.00002 2.04516 R38 2.03885 -0.00000 -0.00003 0.00001 -0.00002 2.03883 R39 2.03746 -0.00001 0.00001 -0.00002 -0.00001 2.03745 R40 2.65624 0.00001 0.00001 0.00002 0.00003 2.65628 R41 2.65453 -0.00001 0.00018 -0.00012 0.00006 2.65459 R42 2.03958 -0.00000 -0.00004 0.00003 -0.00001 2.03957 R43 2.61830 0.00002 -0.00006 0.00007 0.00001 2.61831 R44 2.04577 -0.00001 -0.00001 -0.00003 -0.00004 2.04574 R45 2.62140 0.00001 -0.00010 0.00006 -0.00004 2.62137 R46 2.04362 0.00000 -0.00006 0.00004 -0.00002 2.04360 R47 2.65417 -0.00001 0.00008 -0.00006 0.00003 2.65419 R48 2.04608 -0.00001 0.00002 -0.00003 -0.00001 2.04607 R49 2.65094 0.00001 0.00002 0.00000 0.00002 2.65096 R50 2.04635 -0.00001 0.00004 -0.00004 -0.00000 2.04635 R51 2.69846 -0.00001 -0.00005 0.00001 -0.00005 2.69841 A1 1.55925 -0.00001 -0.00008 0.00002 -0.00006 1.55919 A2 1.88861 -0.00001 -0.00001 -0.00009 -0.00010 1.88852 A3 2.10558 0.00001 0.00002 0.00012 0.00014 2.10572 A4 1.90580 -0.00001 0.00006 -0.00012 -0.00006 1.90574 A5 2.27180 -0.00000 -0.00009 -0.00000 -0.00009 2.27172 A6 1.96523 -0.00001 0.00008 -0.00006 0.00002 1.96524 A7 1.79801 0.00002 -0.00021 0.00026 0.00005 1.79806 A8 1.79880 -0.00001 -0.00012 0.00011 -0.00001 1.79879 A9 1.87109 0.00000 -0.00021 0.00025 0.00004 1.87113 A10 1.90188 0.00002 -0.00014 0.00026 0.00012 1.90200 A11 1.92525 -0.00001 0.00034 -0.00029 0.00006 1.92531 A12 1.92219 -0.00002 -0.00024 0.00015 -0.00009 1.92209 A13 1.90845 0.00001 0.00007 -0.00013 -0.00006 1.90839 A14 1.93398 -0.00000 0.00017 -0.00022 -0.00006 1.93392 A15 1.94987 0.00001 0.00014 -0.00010 0.00005 1.94992 A16 1.98261 -0.00000 -0.00019 0.00019 -0.00000 1.98261 A17 1.85335 -0.00001 -0.00011 -0.00006 -0.00017 1.85318 A18 1.92270 -0.00001 -0.00015 0.00007 -0.00008 1.92263 A19 1.88738 0.00000 0.00028 -0.00018 0.00010 1.88749 A20 1.86207 0.00001 0.00006 0.00005 0.00011 1.86218 A21 1.96112 -0.00002 -0.00001 -0.00008 -0.00009 1.96103 A22 1.88623 0.00000 0.00022 -0.00009 0.00013 1.88636 A23 1.87168 0.00001 -0.00019 0.00014 -0.00005 1.87164 A24 1.89711 0.00001 -0.00019 0.00012 -0.00007 1.89704 A25 1.94512 0.00000 0.00009 -0.00006 0.00004 1.94516 A26 1.90094 -0.00000 0.00008 -0.00004 0.00005 1.90099 A27 2.15110 0.00002 0.00019 -0.00013 0.00006 2.15116 A28 2.10934 -0.00002 -0.00008 0.00004 -0.00004 2.10930 A29 2.02271 -0.00000 -0.00011 0.00009 -0.00002 2.02268 A30 1.93438 0.00001 -0.00002 0.00005 0.00003 1.93441 A31 1.93258 0.00000 0.00007 -0.00005 0.00002 1.93260 A32 1.91367 -0.00000 -0.00012 0.00003 -0.00009 1.91358 A33 1.89925 -0.00000 0.00006 -0.00003 0.00003 1.89928 A34 1.89509 -0.00000 0.00005 -0.00003 0.00002 1.89510 A35 1.88786 0.00000 -0.00004 0.00003 -0.00001 1.88785 A36 1.97709 -0.00000 -0.00002 0.00001 -0.00001 1.97708 A37 2.10100 -0.00002 0.00021 -0.00015 0.00005 2.10105 A38 2.20440 0.00002 -0.00020 0.00015 -0.00004 2.20436 A39 2.08511 -0.00001 0.00008 -0.00010 -0.00002 2.08509 A40 2.03273 -0.00000 -0.00013 0.00013 0.00000 2.03273 A41 2.16535 0.00001 0.00004 -0.00002 0.00002 2.16537 A42 2.13606 0.00000 0.00006 -0.00005 0.00001 2.13607 A43 2.06475 0.00001 -0.00013 0.00015 0.00002 2.06477 A44 2.08233 -0.00001 0.00006 -0.00009 -0.00003 2.08230 A45 1.99653 -0.00000 -0.00002 0.00001 -0.00001 1.99652 A46 2.08306 -0.00001 0.00008 -0.00008 0.00000 2.08306 A47 2.20359 0.00001 -0.00007 0.00008 0.00001 2.20360 A48 2.04275 0.00001 0.00009 -0.00002 0.00006 2.04281 A49 2.11295 -0.00001 0.00007 -0.00005 0.00002 2.11297 A50 2.12748 -0.00000 -0.00015 0.00007 -0.00008 2.12740 A51 2.06369 0.00001 0.00007 -0.00002 0.00005 2.06374 A52 2.11863 -0.00000 0.00009 -0.00007 0.00002 2.11866 A53 2.10086 -0.00000 -0.00016 0.00009 -0.00008 2.10078 A54 1.92581 0.00001 0.00002 0.00001 0.00003 1.92584 A55 2.14720 -0.00001 0.00001 -0.00009 -0.00007 2.14713 A56 2.21016 0.00001 -0.00003 0.00008 0.00004 2.21021 A57 1.92663 0.00002 0.00004 0.00002 0.00006 1.92669 A58 2.10229 -0.00002 0.00002 -0.00011 -0.00009 2.10219 A59 2.25426 0.00001 -0.00006 0.00009 0.00003 2.25429 A60 2.06538 0.00002 0.00008 -0.00001 0.00007 2.06545 A61 2.08200 0.00001 0.00007 -0.00002 0.00005 2.08205 A62 2.13581 -0.00002 -0.00015 0.00003 -0.00012 2.13568 A63 2.12095 0.00002 -0.00012 0.00015 0.00003 2.12098 A64 2.09447 -0.00001 0.00004 -0.00008 -0.00004 2.09443 A65 2.06776 -0.00001 0.00008 -0.00008 0.00001 2.06777 A66 1.99634 -0.00001 0.00024 -0.00025 -0.00002 1.99632 A67 2.12703 0.00000 -0.00019 0.00016 -0.00003 2.12700 A68 2.15981 0.00000 -0.00005 0.00009 0.00005 2.15986 A69 2.11241 0.00000 -0.00004 0.00004 -0.00000 2.11241 A70 2.10110 0.00001 0.00006 0.00001 0.00007 2.10117 A71 2.06966 -0.00001 -0.00002 -0.00005 -0.00007 2.06959 A72 2.11197 0.00001 -0.00006 0.00006 0.00001 2.11198 A73 2.07918 -0.00000 -0.00005 0.00001 -0.00004 2.07914 A74 2.09203 -0.00001 0.00011 -0.00007 0.00004 2.09207 A75 2.09261 -0.00001 -0.00006 0.00001 -0.00004 2.09256 A76 2.09689 0.00000 0.00002 -0.00001 0.00002 2.09690 A77 2.09368 0.00001 0.00003 -0.00001 0.00003 2.09371 A78 2.09278 -0.00000 -0.00005 0.00001 -0.00004 2.09275 A79 2.09729 0.00000 0.00002 0.00000 0.00002 2.09731 A80 2.09311 0.00000 0.00003 -0.00001 0.00001 2.09313 A81 2.08883 0.00000 0.00012 -0.00005 0.00007 2.08890 A82 2.09658 -0.00001 -0.00009 0.00003 -0.00005 2.09652 A83 2.09777 0.00000 -0.00003 0.00002 -0.00001 2.09776 A84 3.14102 0.00002 -0.00040 0.00073 0.00033 3.14135 A85 3.14163 -0.00004 0.00008 -0.00116 -0.00108 3.14055 D1 0.00922 -0.00001 0.00001 -0.00019 -0.00018 0.00903 D2 3.11313 -0.00001 -0.00022 0.00008 -0.00015 3.11298 D3 -0.00604 0.00001 -0.00012 0.00036 0.00024 -0.00580 D4 3.13229 0.00000 0.00026 0.00002 0.00027 3.13256 D5 -2.77797 0.00001 -0.00096 0.00008 -0.00087 -2.77885 D6 -0.69800 0.00001 -0.00144 0.00055 -0.00090 -0.69890 D7 1.42876 0.00000 -0.00111 0.00025 -0.00085 1.42791 D8 -3.14119 -0.00001 0.00073 -0.00016 0.00057 -3.14062 D9 -0.00337 -0.00001 -0.00023 0.00017 -0.00006 -0.00343 D10 -1.00617 0.00000 0.00065 0.00013 0.00078 -1.00539 D11 1.08692 -0.00000 0.00056 0.00017 0.00073 1.08765 D12 3.13381 0.00000 0.00067 0.00016 0.00083 3.13464 D13 2.14008 0.00000 0.00185 -0.00028 0.00156 2.14164 D14 -2.05001 0.00000 0.00175 -0.00024 0.00151 -2.04850 D15 -0.00312 0.00000 0.00186 -0.00026 0.00161 -0.00151 D16 -0.00013 -0.00000 0.00028 -0.00032 -0.00004 -0.00017 D17 -3.13684 0.00000 0.00021 -0.00019 0.00002 -3.13682 D18 3.13722 -0.00000 -0.00081 0.00005 -0.00075 3.13646 D19 0.00051 0.00000 -0.00088 0.00018 -0.00069 -0.00019 D20 -0.00968 0.00001 0.00011 -0.00004 0.00007 -0.00961 D21 -3.11093 0.00000 0.00034 -0.00032 0.00003 -3.11091 D22 0.00497 0.00000 -0.00021 0.00034 0.00013 0.00510 D23 -3.13416 -0.00000 -0.00018 0.00014 -0.00005 -3.13420 D24 0.00589 0.00001 0.00012 0.00003 0.00015 0.00604 D25 -3.13861 -0.00000 0.00022 -0.00020 0.00002 -3.13859 D26 0.00348 0.00001 -0.00019 0.00032 0.00013 0.00361 D27 3.13997 0.00001 -0.00012 0.00018 0.00006 3.14003 D28 -0.00600 -0.00001 0.00004 -0.00022 -0.00018 -0.00618 D29 3.13856 0.00000 -0.00006 0.00002 -0.00005 3.13852 D30 -0.92220 0.00001 0.00004 0.00010 0.00015 -0.92206 D31 1.26594 0.00001 -0.00020 0.00027 0.00008 1.26602 D32 -2.97618 0.00001 -0.00030 0.00040 0.00010 -2.97608 D33 -2.98906 -0.00000 0.00047 -0.00044 0.00003 -2.98903 D34 -0.80092 -0.00001 0.00023 -0.00026 -0.00003 -0.80095 D35 1.24015 -0.00000 0.00012 -0.00013 -0.00001 1.24014 D36 1.16505 0.00001 0.00037 -0.00017 0.00020 1.16525 D37 -2.93000 0.00000 0.00013 0.00000 0.00013 -2.92986 D38 -0.88893 0.00000 0.00002 0.00013 0.00016 -0.88877 D39 1.14163 -0.00001 0.00089 -0.00047 0.00042 1.14205 D40 -0.94514 -0.00000 0.00075 -0.00039 0.00036 -0.94478 D41 -3.04028 -0.00000 0.00071 -0.00038 0.00033 -3.03996 D42 -3.09371 -0.00000 0.00041 0.00007 0.00049 -3.09323 D43 1.10271 0.00000 0.00027 0.00015 0.00042 1.10313 D44 -0.99244 0.00000 0.00023 0.00016 0.00039 -0.99205 D45 -0.97983 0.00000 0.00045 -0.00014 0.00031 -0.97952 D46 -3.06660 0.00000 0.00031 -0.00006 0.00025 -3.06635 D47 1.12144 0.00000 0.00027 -0.00006 0.00021 1.12166 D48 -3.10382 -0.00000 0.00042 -0.00016 0.00026 -3.10356 D49 0.04781 -0.00000 0.00023 0.00008 0.00031 0.04812 D50 1.12582 -0.00001 0.00044 -0.00022 0.00022 1.12604 D51 -2.00574 -0.00001 0.00025 0.00002 0.00027 -2.00547 D52 -0.99615 0.00001 0.00058 -0.00017 0.00041 -0.99575 D53 2.15547 0.00001 0.00040 0.00006 0.00046 2.15593 D54 1.12944 0.00000 0.00015 -0.00034 -0.00019 1.12926 D55 -0.98005 -0.00000 0.00004 -0.00031 -0.00027 -0.98032 D56 -3.06186 -0.00000 0.00012 -0.00033 -0.00021 -3.06207 D57 -1.09144 0.00000 0.00041 -0.00058 -0.00016 -1.09160 D58 3.08224 -0.00000 0.00030 -0.00054 -0.00024 3.08200 D59 1.00044 0.00000 0.00038 -0.00056 -0.00018 1.00026 D60 -3.12031 -0.00000 0.00027 -0.00058 -0.00031 -3.12062 D61 1.05338 -0.00001 0.00015 -0.00054 -0.00039 1.05299 D62 -1.02842 -0.00001 0.00023 -0.00056 -0.00033 -1.02875 D63 1.92037 -0.00001 -0.00029 -0.00008 -0.00038 1.91999 D64 -1.26418 -0.00000 -0.00055 0.00021 -0.00034 -1.26451 D65 -2.16025 -0.00000 -0.00037 -0.00000 -0.00038 -2.16063 D66 0.93839 0.00000 -0.00063 0.00029 -0.00034 0.93805 D67 -0.11560 0.00000 -0.00009 -0.00015 -0.00024 -0.11583 D68 2.98304 0.00001 -0.00034 0.00015 -0.00019 2.98285 D69 0.00694 -0.00000 -0.00001 0.00001 -0.00001 0.00693 D70 -3.13517 0.00000 0.00002 0.00005 0.00007 -3.13511 D71 3.13896 -0.00000 0.00016 -0.00022 -0.00006 3.13890 D72 -0.00315 -0.00000 0.00020 -0.00018 0.00002 -0.00314 D73 3.13517 0.00000 -0.00002 -0.00000 -0.00002 3.13515 D74 0.00271 0.00000 -0.00003 0.00001 -0.00001 0.00270 D75 0.00291 0.00000 -0.00019 0.00022 0.00003 0.00293 D76 -3.12955 0.00000 -0.00020 0.00024 0.00003 -3.12952 D77 -3.14060 0.00000 -0.00006 0.00009 0.00003 -3.14057 D78 0.00148 0.00000 -0.00001 0.00005 0.00004 0.00152 D79 0.00150 -0.00000 -0.00010 0.00005 -0.00004 0.00145 D80 -3.13960 -0.00000 -0.00004 0.00001 -0.00003 -3.13963 D81 -0.00109 -0.00000 0.00009 -0.00014 -0.00005 -0.00113 D82 -3.14024 0.00000 0.00008 -0.00006 0.00002 -3.14022 D83 3.13128 -0.00000 0.00010 -0.00015 -0.00005 3.13123 D84 -0.00787 -0.00000 0.00009 -0.00008 0.00002 -0.00786 D85 0.00213 -0.00001 0.00021 -0.00048 -0.00026 0.00187 D86 -3.13584 -0.00000 -0.00021 -0.00009 -0.00029 -3.13613 D87 3.14105 -0.00001 0.00018 -0.00026 -0.00007 3.14098 D88 0.00308 0.00000 -0.00024 0.00013 -0.00010 0.00298 D89 -3.03684 -0.00001 -0.00216 -0.00040 -0.00256 -3.03940 D90 0.10592 -0.00001 -0.00220 -0.00046 -0.00266 0.10325 D91 0.10754 -0.00002 -0.00213 -0.00063 -0.00276 0.10478 D92 -3.03289 -0.00002 -0.00217 -0.00069 -0.00286 -3.03574 D93 -3.14141 -0.00000 -0.00004 -0.00002 -0.00005 -3.14147 D94 0.00057 0.00000 -0.00002 0.00004 0.00002 0.00059 D95 -0.00032 -0.00000 -0.00009 0.00003 -0.00006 -0.00038 D96 -3.14152 0.00000 -0.00007 0.00008 0.00001 -3.14151 D97 3.14123 0.00000 0.00004 0.00006 0.00009 3.14133 D98 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00074 D99 -0.00277 0.00000 0.00005 -0.00002 0.00003 -0.00274 D100 3.13843 -0.00000 0.00003 -0.00007 -0.00005 3.13838 D101 -3.13620 -0.00000 -0.00013 -0.00005 -0.00018 -3.13638 D102 0.01211 -0.00000 -0.00023 -0.00010 -0.00033 0.01178 D103 0.00424 -0.00000 -0.00009 0.00001 -0.00008 0.00416 D104 -3.13064 -0.00000 -0.00019 -0.00004 -0.00023 -3.13086 D105 3.13718 0.00000 0.00010 0.00005 0.00015 3.13733 D106 -0.00304 0.00000 0.00004 0.00009 0.00013 -0.00291 D107 -0.00328 0.00000 0.00006 -0.00001 0.00005 -0.00323 D108 3.13968 0.00000 -0.00000 0.00003 0.00003 3.13971 D109 -0.00235 -0.00000 0.00008 -0.00004 0.00004 -0.00231 D110 -3.14044 0.00000 -0.00001 -0.00000 -0.00001 -3.14046 D111 3.13265 0.00000 0.00018 0.00001 0.00018 3.13283 D112 -0.00545 0.00000 0.00009 0.00004 0.00013 -0.00531 D113 0.00044 0.00000 -0.00002 0.00003 0.00002 0.00045 D114 -3.13994 -0.00000 -0.00000 -0.00002 -0.00002 -3.13996 D115 3.14065 0.00000 0.00004 -0.00000 0.00004 3.14069 D116 0.00028 -0.00000 0.00006 -0.00006 -0.00000 0.00028 D117 -0.00058 0.00000 -0.00003 0.00007 0.00003 -0.00055 D118 3.14145 0.00000 -0.00006 0.00009 0.00003 3.14149 D119 3.13752 0.00000 0.00005 0.00003 0.00008 3.13760 D120 -0.00363 0.00000 0.00003 0.00006 0.00008 -0.00355 D121 0.00153 -0.00000 0.00000 -0.00006 -0.00006 0.00147 D122 -3.14051 -0.00000 0.00003 -0.00009 -0.00006 -3.14057 D123 -3.14128 -0.00000 -0.00001 -0.00001 -0.00002 -3.14130 D124 -0.00013 -0.00000 0.00002 -0.00004 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011532 0.001800 NO RMS Displacement 0.001779 0.001200 NO Predicted change in Energy=-1.997867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750749 -1.696283 2.557136 2 9 0 -3.579621 -1.142727 1.752117 3 9 0 -7.060269 -1.208865 -1.393736 4 8 0 -0.920674 0.298048 -1.306902 5 7 0 -2.143508 2.082941 0.704249 6 7 0 1.562254 -1.011484 0.218516 7 7 0 -1.831733 2.806414 -0.405881 8 7 0 -3.454856 3.839523 0.768625 9 7 0 8.716567 0.913885 -1.614322 10 6 0 -1.589205 -0.201580 -0.159048 11 6 0 -0.887709 -1.552157 0.236834 12 6 0 -1.452235 0.830309 0.994606 13 6 0 -3.075101 -0.471882 -0.479488 14 6 0 -0.811060 -2.524590 -0.953735 15 6 0 0.483696 -1.365932 0.846841 16 6 0 -3.992196 -0.926671 0.469321 17 6 0 -3.577230 -0.278865 -1.771053 18 6 0 2.668979 -0.965046 1.046786 19 6 0 -5.326440 -1.181581 0.198800 20 6 0 -4.909931 -0.519956 -2.097299 21 6 0 -3.112618 2.717746 1.388013 22 6 0 2.414644 -1.304573 2.352403 23 6 0 -5.757674 -0.967535 -1.099512 24 6 0 3.974054 -0.569496 0.487266 25 6 0 -2.647522 3.845804 -0.323385 26 6 0 5.149841 -0.623175 1.255686 27 6 0 4.062649 -0.125053 -0.842371 28 6 0 6.370364 -0.243077 0.721270 29 6 0 5.279172 0.257012 -1.388568 30 6 0 6.444125 0.201553 -0.608991 31 6 0 7.699437 0.594573 -1.164635 32 1 0 -1.514129 -2.005945 1.006452 33 1 0 -0.395043 1.053178 1.140350 34 1 0 -1.862615 0.443833 1.924683 35 1 0 -0.176291 -2.122389 -1.742165 36 1 0 -1.804932 -2.712692 -1.363478 37 1 0 -0.393275 -3.477618 -0.622879 38 1 0 -1.099329 1.253959 -1.371310 39 1 0 -2.897509 0.062017 -2.539697 40 1 0 -5.995939 -1.531749 0.972959 41 1 0 -5.280932 -0.366364 -3.102306 42 1 0 -3.525740 2.339696 2.310206 43 1 0 3.092301 -1.344025 3.190067 44 1 0 -2.654464 4.625390 -1.069758 45 1 0 5.118828 -0.970256 2.280626 46 1 0 3.164855 -0.081257 -1.443648 47 1 0 7.267294 -0.291178 1.325843 48 1 0 5.331570 0.598938 -2.414712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439210 0.000000 3 F 8.766925 4.692087 0.000000 4 O 4.658518 4.301561 6.322417 0.000000 5 N 5.108077 3.683121 6.277903 2.953962 0.000000 6 N 2.568391 5.367312 8.774179 3.194793 4.852223 7 N 5.976869 4.827814 6.666027 2.816694 1.361252 8 N 7.178512 5.079925 6.569706 4.824100 2.193025 9 N 9.363135 12.913513 15.920530 9.661789 11.166185 10 C 3.884221 2.915487 5.698387 1.419200 2.504310 11 C 2.844137 3.116104 6.393520 2.409868 3.874202 12 C 3.698419 2.998744 6.427477 2.421321 1.459881 13 C 5.035610 2.384247 4.154583 2.432891 2.965842 14 C 3.930847 4.110488 6.401355 2.846757 5.074807 15 C 1.762259 4.168920 7.871230 3.062628 4.337887 16 C 5.238969 1.364721 3.600512 3.753552 3.539859 17 C 6.282809 3.627532 3.624753 2.757817 3.709556 18 C 2.548621 6.290792 10.033637 4.474468 5.706802 19 C 6.539028 2.337879 2.354374 4.885408 4.587334 20 C 7.422319 4.120143 2.365069 4.148257 4.719835 21 C 5.981313 3.905626 6.224175 4.233453 1.345245 22 C 1.721598 6.026421 10.189048 5.204157 5.913410 23 C 7.500781 3.592547 1.357042 5.004126 5.061734 24 C 3.992957 7.680264 11.211746 5.284888 6.671362 25 C 7.110582 5.482879 6.794680 4.066434 2.101844 26 C 4.711406 8.758989 12.507968 6.653320 7.798724 27 C 4.999409 8.134576 11.189190 5.022780 6.766362 28 C 6.087880 10.043616 13.630403 7.587195 8.825909 29 C 6.315897 9.502704 12.426207 6.200519 7.925281 30 C 6.785328 10.385442 13.600506 7.398423 8.888851 31 C 8.208767 11.778913 14.871240 8.626382 10.128748 32 H 2.762279 2.359538 6.095564 3.318460 4.148064 33 H 3.298432 3.916350 7.480887 2.614489 2.075506 34 H 3.436534 2.344155 6.384272 3.369220 2.062774 35 H 4.418705 4.975179 6.953063 2.569450 5.247826 36 H 4.789135 3.914237 5.466349 3.138418 5.233376 37 H 3.820267 4.609243 7.084509 3.873201 5.978661 38 H 5.249705 4.653144 6.449714 0.974593 2.466874 39 H 6.509924 4.509585 4.500771 2.341660 3.895617 40 H 6.932134 2.568466 2.615013 5.856981 5.289556 41 H 8.377299 5.202175 2.606734 4.762013 5.507484 42 H 5.885444 3.527270 6.229315 4.902873 2.134382 43 H 2.451030 6.828086 11.140206 6.246847 6.733281 44 H 8.044463 6.487686 7.318102 4.667779 3.142010 45 H 4.436630 8.716197 12.723532 7.138244 8.034208 46 H 4.943934 7.538408 10.287233 4.105377 6.121759 47 H 6.779068 10.888637 14.612232 8.620983 9.725534 48 H 7.139413 9.990254 12.564562 6.356755 8.234499 6 7 8 9 10 6 N 0.000000 7 N 5.146393 0.000000 8 N 7.000448 2.254176 0.000000 9 N 7.632204 10.784647 12.742893 0.000000 10 C 3.275697 3.027833 4.546619 10.467618 0.000000 11 C 2.508980 4.505708 5.995270 10.087134 1.572539 12 C 3.616858 2.451607 3.621730 10.498477 1.553858 13 C 4.720533 3.506937 4.504466 11.926928 1.543901 14 C 3.048980 5.455412 7.103388 10.150624 2.575541 15 C 1.297579 4.933457 6.528022 8.890166 2.581559 16 C 5.560756 4.401080 4.805718 13.009299 2.587464 17 C 5.559623 3.798605 4.840048 12.352516 2.560620 18 C 1.383123 6.049013 7.788621 6.869148 4.490996 19 C 6.890821 5.336921 5.388786 14.313785 3.880127 20 C 6.891573 4.837452 5.416256 13.710238 3.858161 21 C 6.093382 2.206034 1.326331 12.336837 3.638220 22 C 2.316451 6.522275 7.963737 7.769858 4.853328 23 C 7.437773 5.489702 5.648072 14.605082 4.341347 24 C 2.466650 6.775075 8.643339 5.395231 5.612748 25 C 6.450513 1.323877 1.358055 11.806997 4.186689 26 C 3.754636 7.953946 9.705345 4.829186 6.898838 27 C 2.857135 6.597557 8.650205 4.830554 5.693526 28 C 4.895011 8.822939 10.639775 3.506882 8.008209 29 C 4.243499 7.617748 9.683548 3.506869 6.992612 30 C 5.097931 8.678501 10.635905 2.584976 8.056014 31 C 6.492884 9.813824 11.776478 1.157036 9.376776 32 H 3.327751 5.025372 6.163804 10.957235 2.149363 33 H 2.990588 2.743856 4.155039 9.519930 2.165381 34 H 4.093736 3.318776 3.924591 11.165330 2.198465 35 H 2.846211 5.368356 7.252410 9.397778 2.862183 36 H 4.090814 5.601629 7.085170 11.131798 2.793363 37 H 3.257891 6.450217 8.052957 10.161569 3.518211 38 H 3.839765 1.969413 4.100363 9.824790 1.956566 39 H 5.352535 3.636037 5.052246 11.681984 2.729219 40 H 7.613549 6.169398 5.945537 15.137139 4.740263 41 H 7.633690 5.406867 6.000679 14.134465 4.724275 42 H 6.441525 3.234906 2.151971 12.934795 4.038002 43 H 3.358831 7.375845 8.694700 7.733866 5.868411 44 H 7.156445 2.103876 2.153571 11.973811 5.026312 45 H 4.111352 8.354092 9.946264 5.627107 7.179177 46 H 2.489266 5.863573 8.005451 5.642778 4.926029 47 H 5.855980 9.766588 11.503811 3.492441 8.980563 48 H 4.871867 7.760235 9.891223 3.492566 7.322976 11 12 13 14 15 11 C 0.000000 12 C 2.563016 0.000000 13 C 2.542596 2.549970 0.000000 14 C 1.539141 3.932237 3.092636 0.000000 15 C 1.512462 2.931406 3.901732 2.502191 0.000000 16 C 3.175393 3.132779 1.395756 3.833805 4.513212 17 C 3.589764 3.659883 1.399117 3.655541 4.952394 18 C 3.694693 4.495601 5.963822 4.306383 2.230728 19 C 4.454335 4.437395 2.456069 4.849811 5.849071 20 C 4.763600 4.831021 2.446677 4.703939 6.202810 21 C 4.950505 2.544417 3.696308 6.185712 5.468342 22 C 3.929691 4.621049 6.233000 4.777464 2.449294 23 C 5.083715 5.114135 2.797553 5.187934 6.549940 24 C 4.966396 5.626852 7.115809 5.366209 3.598084 25 C 5.705153 3.501289 4.341614 6.659719 6.191620 26 C 6.192987 6.765219 8.407341 6.635456 4.742547 27 C 5.263778 5.890768 7.155379 5.433528 4.147544 28 C 7.391075 7.900628 9.524231 7.719054 5.994116 29 C 6.629137 7.163800 8.435140 6.709495 5.534220 30 C 7.585955 8.082039 9.543896 7.758120 6.332706 31 C 8.961676 9.405902 10.848844 9.066544 7.743160 32 H 1.091163 2.836954 2.645373 2.146074 2.103901 33 H 2.801220 1.090214 3.483159 4.166376 2.590449 34 H 2.789848 1.087575 2.844063 4.266450 3.153121 35 H 2.178926 4.223313 3.566739 1.089183 2.776826 36 H 2.179252 4.270576 2.723232 1.091354 3.455010 37 H 2.165865 4.721852 4.030781 1.091912 2.718156 38 H 3.241172 2.429318 2.770839 3.812466 3.780211 39 H 3.788665 3.894919 2.135662 3.682266 4.994020 40 H 5.161037 5.121038 3.429900 5.619684 6.482983 41 H 5.644145 5.733728 3.428702 5.408701 7.058742 42 H 5.138540 2.882442 3.986281 6.456320 5.652317 43 H 4.960381 5.495505 7.229323 5.813868 3.506566 44 H 6.556729 4.484372 5.148548 7.384701 7.029747 45 H 6.371356 6.933596 8.660662 6.931134 4.867930 46 H 4.627186 5.300335 6.326076 4.692312 3.753045 47 H 8.323466 8.797593 10.500334 8.685875 6.884892 48 H 7.094881 7.595853 8.692747 7.044344 6.164440 16 17 18 19 20 16 C 0.000000 17 C 2.368781 0.000000 18 C 6.686269 6.886667 0.000000 19 C 1.385052 2.784772 8.043177 0.000000 20 C 2.755938 1.393074 8.217254 2.425552 0.000000 21 C 3.859977 4.378954 6.863399 4.638964 5.085318 22 C 6.688528 7.345578 1.372808 8.036014 8.606096 23 C 2.362164 2.383185 8.695693 1.384700 1.383682 24 C 7.974274 7.887101 1.474023 9.325077 9.252439 25 C 5.021260 4.469116 7.299783 5.720480 5.227345 26 C 9.180813 9.243455 2.513005 10.544254 10.604348 27 C 8.200223 7.697653 2.493355 9.505540 9.068517 28 C 10.388139 10.255124 3.785162 11.746020 11.630393 29 C 9.529487 8.880839 3.773259 10.819810 10.243232 30 C 10.552367 10.099938 4.284189 11.879049 11.473894 31 C 11.902868 11.326687 5.712118 13.216926 12.692840 32 H 2.755750 3.867004 4.310858 3.983163 4.834553 33 H 4.160479 4.514080 3.670179 5.495393 5.774196 34 H 2.920869 4.137712 4.826074 4.197467 5.137253 35 H 4.569633 3.868566 4.148885 5.583592 5.010116 36 H 3.366474 3.038202 5.373967 4.145604 3.871382 37 H 4.544498 4.657026 4.298628 5.503004 5.596593 38 H 4.063465 2.940975 4.997131 5.124995 4.265504 39 H 3.351125 1.081219 6.701008 3.865956 2.141087 40 H 2.152848 3.866454 8.683744 1.081742 3.410223 41 H 3.838138 2.163907 8.987462 3.400581 1.082252 42 H 3.778305 4.849349 7.133869 4.483296 5.433203 43 H 7.600443 8.380329 2.217314 8.935841 9.626580 44 H 5.914700 5.039348 8.004485 6.516872 5.711179 45 H 9.289428 9.618500 2.743018 10.652806 10.951941 46 H 7.456377 6.752921 2.688724 8.718397 8.113069 47 H 11.309889 11.278059 4.655800 12.675377 12.651287 48 H 9.878144 8.975051 4.638685 11.117278 10.307328 21 22 23 24 25 21 C 0.000000 22 C 6.903602 0.000000 23 C 5.173528 8.877843 0.000000 24 C 7.863728 2.539850 9.868274 0.000000 25 C 2.101836 7.701413 5.783049 7.999832 0.000000 26 C 8.913332 3.024631 11.164203 1.405641 9.124917 27 C 8.033715 3.783354 9.859749 1.404746 7.814311 28 C 9.956805 4.408525 12.285332 2.429734 9.956532 29 C 9.175333 4.963762 11.108332 2.430062 8.766215 30 C 10.082192 5.222546 12.267489 2.810257 9.798989 31 C 11.310367 6.626111 13.547629 4.238196 10.878316 32 H 5.001401 4.211742 4.849850 5.696762 6.107047 33 H 3.196456 3.862953 6.152891 4.706230 3.874912 34 H 2.649755 4.640562 5.129249 6.095877 4.152505 35 H 6.468921 4.913986 5.735724 4.960565 6.613566 36 H 6.226588 5.796154 4.328905 6.435467 6.693701 37 H 7.058402 4.632369 5.941756 5.363130 7.668366 38 H 3.716164 5.723647 5.168084 5.702500 3.195734 39 H 4.746164 7.349775 3.363727 7.535231 4.392218 40 H 5.152088 8.525983 2.161074 10.028090 6.466102 41 H 5.863130 9.479240 2.144732 9.928800 5.692066 42 H 1.078903 6.969264 5.248379 8.248237 3.158390 43 H 7.631932 1.078172 9.841965 2.946611 8.498484 44 H 3.144782 8.518891 6.396219 8.564369 1.079294 45 H 9.063929 2.725716 11.389628 2.165007 9.502184 46 H 7.433666 4.058242 8.973040 2.149794 7.103557 47 H 10.807407 5.062510 13.266107 3.409707 10.869138 48 H 9.500230 5.903998 11.276299 3.410214 8.864632 26 27 28 29 30 26 C 0.000000 27 C 2.414944 0.000000 28 C 1.385551 2.790062 0.000000 29 C 2.789899 1.387167 2.427386 0.000000 30 C 2.415030 2.415070 1.404539 1.402830 0.000000 31 C 3.720390 3.721282 2.454532 2.453930 1.427940 32 H 6.810483 6.168984 8.084199 7.550234 8.415255 33 H 5.793894 5.019007 6.901206 6.263068 7.110533 34 H 7.124648 6.564219 8.348772 7.875129 8.687930 35 H 6.293047 4.771540 7.242859 5.962269 7.107369 36 H 7.719779 6.433968 8.790941 7.681426 8.781175 37 H 6.511758 5.580603 7.616810 6.834501 7.764441 38 H 7.033979 5.369122 7.900400 6.455964 7.654566 39 H 8.923804 7.166570 9.829571 8.259615 9.540085 40 H 11.186324 10.317432 12.435814 11.657812 12.659466 41 H 11.307479 9.616031 12.263263 10.716403 12.000672 42 H 9.228018 8.578891 10.350280 9.774710 10.606204 43 H 2.914606 4.322965 4.248852 5.320679 5.296828 44 H 9.688256 8.230311 10.409480 9.062391 10.127535 45 H 1.082556 3.403379 2.127610 3.872323 3.388132 46 H 3.394150 1.081429 3.871478 2.141914 3.395622 47 H 2.144470 3.872789 1.082731 3.408984 2.159624 48 H 3.872778 2.146294 3.409173 1.082880 2.157851 31 32 33 34 35 31 C 0.000000 32 H 9.816624 0.000000 33 H 8.428753 3.260141 0.000000 34 H 10.049848 2.639319 1.772074 0.000000 35 H 8.351198 3.059128 4.294295 4.782777 0.000000 36 H 10.065315 2.490106 4.736953 4.558397 1.773227 37 H 9.075694 2.465127 4.861799 4.901714 1.771025 38 H 8.825858 4.056203 2.616251 3.478862 3.519837 39 H 10.699050 4.331903 4.559330 4.598639 3.579486 40 H 14.023332 4.506950 6.170891 4.679003 6.448957 41 H 13.159329 5.810243 6.624737 6.132857 5.566953 42 H 11.879586 4.962957 3.581194 2.551256 6.895703 43 H 6.629275 5.140575 4.702073 5.417455 5.967952 44 H 11.111244 7.041706 4.769723 5.203761 7.219834 45 H 4.580180 6.833176 5.983083 7.132103 6.748966 46 H 4.593150 5.621415 4.542782 6.074276 3.926651 47 H 2.678392 8.952979 7.781588 9.179003 8.256692 48 H 2.677593 8.084143 6.755657 8.403017 6.180167 36 37 38 39 40 36 H 0.000000 37 H 1.768156 0.000000 38 H 4.028927 4.842156 0.000000 39 H 3.205655 4.740717 2.453427 0.000000 40 H 4.941467 6.141900 6.101848 4.947637 0.000000 41 H 4.539972 6.302114 4.807036 2.486110 4.298504 42 H 6.479487 7.228862 4.540909 5.394817 4.783115 43 H 6.825754 5.589276 6.717547 8.407436 9.356650 44 H 7.392931 8.424453 3.725041 4.800434 7.297157 45 H 8.015862 6.715689 7.546472 9.410779 11.205503 46 H 5.624026 4.986905 4.468925 6.162314 9.584574 47 H 9.767368 8.522631 8.925383 10.880734 13.325798 48 H 7.937358 7.252780 6.547839 8.247524 12.013683 41 42 43 44 45 41 H 0.000000 42 H 6.300694 0.000000 43 H 10.519544 7.625117 0.000000 44 H 5.995598 4.172251 9.316938 0.000000 45 H 11.725854 9.256630 2.252465 10.146940 0.000000 46 H 8.611838 8.044656 4.803245 7.493783 4.298668 47 H 13.306846 11.152580 4.691949 11.329290 2.447175 48 H 10.678473 10.188573 6.340582 9.044222 4.955182 46 47 48 46 H 0.000000 47 H 4.954206 0.000000 48 H 2.469875 4.304775 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702286 0.0615918 0.0586341 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9726583287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000066 0.000017 0.000037 Rot= 1.000000 -0.000043 -0.000002 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3567 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2561 2101. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531390 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023276 0.000001004 0.000012172 2 9 0.000002013 -0.000007153 0.000010150 3 9 -0.000019158 -0.000000245 -0.000003960 4 8 -0.000039672 0.000001169 0.000006252 5 7 -0.000016011 0.000043178 0.000008676 6 7 -0.000005107 0.000015588 -0.000003389 7 7 -0.000004842 0.000017042 0.000018522 8 7 -0.000027086 0.000014678 0.000008288 9 7 0.000022227 -0.000013021 -0.000013105 10 6 0.000005435 -0.000029716 -0.000007393 11 6 -0.000000138 0.000030153 0.000011036 12 6 -0.000010252 -0.000023750 -0.000017322 13 6 0.000015923 0.000000890 0.000033988 14 6 -0.000003580 0.000014667 0.000021528 15 6 -0.000010536 -0.000003531 -0.000040123 16 6 0.000027788 0.000008833 -0.000033243 17 6 0.000005739 0.000003822 0.000001943 18 6 0.000042469 0.000013386 0.000005182 19 6 -0.000039014 0.000002327 -0.000032633 20 6 0.000004870 0.000006470 -0.000009763 21 6 0.000030740 -0.000031848 0.000011649 22 6 -0.000025987 -0.000017012 -0.000014919 23 6 0.000017007 -0.000011738 0.000044698 24 6 -0.000030686 -0.000009221 -0.000011907 25 6 0.000033116 -0.000023793 -0.000036224 26 6 -0.000016554 0.000007412 -0.000004021 27 6 -0.000001935 -0.000023858 0.000049772 28 6 0.000013494 0.000005746 -0.000027622 29 6 0.000008196 0.000006400 -0.000017178 30 6 0.000015081 -0.000019126 0.000013195 31 6 -0.000022958 0.000037216 0.000008101 32 1 -0.000004194 -0.000008968 -0.000000315 33 1 0.000000131 0.000011604 0.000008792 34 1 0.000006903 -0.000009614 0.000001481 35 1 0.000000331 -0.000001396 -0.000006904 36 1 -0.000006885 0.000000548 -0.000005441 37 1 0.000006807 -0.000005755 -0.000007532 38 1 0.000011923 -0.000001339 0.000010680 39 1 -0.000006565 0.000000187 -0.000007243 40 1 0.000006121 -0.000000838 0.000002946 41 1 0.000005886 0.000003863 0.000003886 42 1 0.000002584 -0.000008594 0.000006165 43 1 -0.000007862 -0.000006624 0.000001897 44 1 -0.000002258 0.000004806 0.000005221 45 1 0.000003919 0.000003817 -0.000000383 46 1 -0.000006521 0.000005037 -0.000008304 47 1 -0.000005358 -0.000001070 -0.000005149 48 1 0.000001181 -0.000001630 0.000007850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049772 RMS 0.000016777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036925 RMS 0.000009647 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.65D-07 DEPred=-2.00D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.93D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00251 0.00310 0.00619 0.00726 Eigenvalues --- 0.00855 0.00894 0.01219 0.01484 0.01523 Eigenvalues --- 0.01622 0.01663 0.01757 0.01926 0.02037 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02146 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02289 Eigenvalues --- 0.02356 0.02384 0.02472 0.02496 0.02911 Eigenvalues --- 0.03625 0.03994 0.04736 0.04893 0.05143 Eigenvalues --- 0.05381 0.05490 0.05560 0.05644 0.05956 Eigenvalues --- 0.07092 0.07751 0.08456 0.09480 0.13131 Eigenvalues --- 0.15145 0.15746 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16027 0.16086 0.16152 0.16908 Eigenvalues --- 0.17647 0.18740 0.19325 0.21041 0.22022 Eigenvalues --- 0.22454 0.22813 0.23478 0.23647 0.23954 Eigenvalues --- 0.24173 0.24409 0.24722 0.24930 0.24988 Eigenvalues --- 0.24997 0.25052 0.25277 0.25691 0.25949 Eigenvalues --- 0.26741 0.27014 0.27708 0.28586 0.29982 Eigenvalues --- 0.30801 0.31254 0.32330 0.33116 0.34572 Eigenvalues --- 0.34688 0.34748 0.34851 0.35029 0.35247 Eigenvalues --- 0.35446 0.35632 0.35642 0.35655 0.35733 Eigenvalues --- 0.35789 0.35815 0.35994 0.36107 0.36272 Eigenvalues --- 0.36350 0.38242 0.40860 0.41034 0.41440 Eigenvalues --- 0.42164 0.42686 0.43925 0.45031 0.45604 Eigenvalues --- 0.45760 0.46456 0.46996 0.47278 0.47489 Eigenvalues --- 0.47562 0.48143 0.48562 0.49750 0.50740 Eigenvalues --- 0.51196 0.52871 0.53384 0.54237 0.60841 Eigenvalues --- 0.62770 0.65349 1.30003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.36288629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17621 0.40446 -0.32311 -0.24622 -0.18497 RFO-DIIS coefs: 0.08697 0.08879 0.02200 -0.02380 -0.00033 Iteration 1 RMS(Cart)= 0.00089846 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33019 0.00001 0.00029 -0.00015 0.00014 3.33033 R2 3.25335 -0.00003 0.00003 -0.00007 -0.00004 3.25331 R3 2.57895 0.00001 0.00008 -0.00004 0.00004 2.57899 R4 2.56444 0.00002 -0.00030 0.00020 -0.00010 2.56433 R5 2.68190 -0.00003 -0.00016 0.00006 -0.00009 2.68181 R6 1.84171 -0.00001 -0.00004 0.00002 -0.00002 1.84170 R7 2.57239 -0.00000 -0.00016 0.00011 -0.00004 2.57235 R8 2.75877 0.00001 -0.00009 0.00009 -0.00000 2.75877 R9 2.54215 -0.00003 0.00022 -0.00018 0.00004 2.54218 R10 2.45207 0.00001 -0.00009 0.00007 -0.00002 2.45205 R11 2.61372 0.00002 0.00002 0.00002 0.00004 2.61377 R12 2.50176 -0.00003 0.00003 -0.00005 -0.00002 2.50175 R13 2.50640 0.00003 -0.00017 0.00016 -0.00001 2.50639 R14 2.56635 0.00003 0.00000 0.00004 0.00004 2.56639 R15 2.18648 0.00002 0.00002 0.00000 0.00002 2.18651 R16 2.97167 -0.00003 0.00009 -0.00009 0.00000 2.97167 R17 2.93637 -0.00001 0.00000 -0.00001 -0.00000 2.93636 R18 2.91755 -0.00002 0.00009 -0.00013 -0.00004 2.91751 R19 2.90856 -0.00001 0.00001 -0.00004 -0.00002 2.90853 R20 2.85814 -0.00001 -0.00005 0.00002 -0.00003 2.85811 R21 2.06200 0.00001 -0.00005 0.00003 -0.00002 2.06198 R22 2.06021 0.00000 0.00001 -0.00000 0.00000 2.06021 R23 2.05522 0.00000 -0.00001 0.00001 -0.00000 2.05522 R24 2.63760 -0.00002 -0.00007 0.00001 -0.00006 2.63754 R25 2.64395 0.00001 0.00009 -0.00005 0.00004 2.64399 R26 2.05826 0.00000 0.00002 -0.00001 0.00001 2.05827 R27 2.06236 0.00001 -0.00005 0.00004 -0.00001 2.06236 R28 2.06342 0.00001 -0.00002 0.00002 0.00000 2.06342 R29 2.61737 0.00002 -0.00007 0.00006 -0.00000 2.61737 R30 2.63253 -0.00000 -0.00009 0.00005 -0.00004 2.63249 R31 2.04321 0.00000 -0.00001 0.00001 -0.00000 2.04321 R32 2.59423 0.00000 -0.00003 0.00001 -0.00002 2.59421 R33 2.78550 -0.00002 0.00005 -0.00007 -0.00001 2.78549 R34 2.61670 -0.00003 0.00010 -0.00009 0.00001 2.61671 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61478 0.00002 0.00008 -0.00003 0.00005 2.61483 R37 2.04516 -0.00000 0.00003 -0.00002 0.00001 2.04517 R38 2.03883 0.00000 -0.00004 0.00003 -0.00001 2.03882 R39 2.03745 -0.00000 -0.00001 0.00000 -0.00001 2.03744 R40 2.65628 -0.00000 0.00003 -0.00001 0.00002 2.65629 R41 2.65459 -0.00003 0.00008 -0.00008 -0.00000 2.65458 R42 2.03957 0.00000 -0.00004 0.00003 -0.00000 2.03957 R43 2.61831 0.00002 0.00000 0.00002 0.00003 2.61834 R44 2.04574 -0.00000 -0.00004 0.00002 -0.00002 2.04571 R45 2.62137 0.00002 -0.00005 0.00005 -0.00000 2.62137 R46 2.04360 0.00001 -0.00002 0.00002 0.00000 2.04361 R47 2.65419 -0.00002 0.00003 -0.00004 -0.00001 2.65419 R48 2.04607 -0.00001 -0.00001 -0.00001 -0.00001 2.04605 R49 2.65096 -0.00000 0.00003 -0.00001 0.00001 2.65098 R50 2.04635 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R51 2.69841 0.00001 -0.00005 0.00003 -0.00002 2.69840 A1 1.55919 0.00000 -0.00011 0.00007 -0.00003 1.55916 A2 1.88852 -0.00000 -0.00002 0.00000 -0.00001 1.88850 A3 2.10572 -0.00002 -0.00002 0.00005 0.00003 2.10575 A4 1.90574 0.00001 -0.00000 -0.00001 -0.00001 1.90573 A5 2.27172 0.00000 0.00001 -0.00004 -0.00002 2.27169 A6 1.96524 -0.00000 0.00001 -0.00000 0.00000 1.96525 A7 1.79806 0.00001 -0.00019 0.00021 0.00002 1.79808 A8 1.79879 -0.00001 -0.00026 0.00024 -0.00002 1.79877 A9 1.87113 0.00001 -0.00008 0.00010 0.00002 1.87115 A10 1.90200 -0.00000 0.00012 -0.00007 0.00005 1.90205 A11 1.92531 -0.00001 0.00022 -0.00023 -0.00001 1.92530 A12 1.92209 -0.00000 -0.00027 0.00020 -0.00006 1.92203 A13 1.90839 0.00000 -0.00000 0.00002 0.00002 1.90841 A14 1.93392 0.00001 0.00000 -0.00002 -0.00002 1.93390 A15 1.94992 -0.00000 0.00006 -0.00005 0.00001 1.94993 A16 1.98261 -0.00001 -0.00014 0.00012 -0.00002 1.98259 A17 1.85318 0.00001 -0.00015 0.00010 -0.00005 1.85313 A18 1.92263 0.00001 -0.00015 0.00012 -0.00003 1.92260 A19 1.88749 -0.00000 0.00024 -0.00021 0.00003 1.88752 A20 1.86218 -0.00000 0.00017 -0.00011 0.00006 1.86225 A21 1.96103 -0.00001 -0.00007 0.00003 -0.00004 1.96099 A22 1.88636 -0.00001 0.00014 -0.00015 -0.00001 1.88635 A23 1.87164 0.00002 -0.00005 0.00008 0.00004 1.87167 A24 1.89704 0.00002 -0.00014 0.00016 0.00002 1.89706 A25 1.94516 -0.00001 0.00007 -0.00008 -0.00001 1.94515 A26 1.90099 -0.00000 0.00005 -0.00005 -0.00000 1.90099 A27 2.15116 0.00002 0.00012 -0.00004 0.00008 2.15125 A28 2.10930 -0.00001 -0.00006 0.00001 -0.00005 2.10925 A29 2.02268 -0.00001 -0.00007 0.00003 -0.00004 2.02265 A30 1.93441 0.00001 0.00002 0.00001 0.00003 1.93444 A31 1.93260 -0.00000 0.00004 -0.00003 0.00001 1.93261 A32 1.91358 0.00001 -0.00012 0.00010 -0.00002 1.91356 A33 1.89928 -0.00000 0.00005 -0.00005 -0.00000 1.89928 A34 1.89510 -0.00001 0.00002 -0.00004 -0.00002 1.89508 A35 1.88785 -0.00000 -0.00002 0.00001 -0.00000 1.88785 A36 1.97708 -0.00000 0.00002 -0.00003 -0.00001 1.97707 A37 2.10105 -0.00002 0.00007 -0.00010 -0.00003 2.10102 A38 2.20436 0.00003 -0.00010 0.00014 0.00004 2.20440 A39 2.08509 -0.00000 -0.00001 0.00000 -0.00001 2.08508 A40 2.03273 -0.00001 -0.00004 0.00001 -0.00003 2.03270 A41 2.16537 0.00001 0.00005 -0.00002 0.00003 2.16540 A42 2.13607 0.00000 0.00003 -0.00002 0.00001 2.13609 A43 2.06477 0.00001 -0.00004 0.00008 0.00004 2.06481 A44 2.08230 -0.00001 0.00001 -0.00006 -0.00005 2.08225 A45 1.99652 -0.00001 -0.00001 -0.00001 -0.00002 1.99651 A46 2.08306 -0.00001 -0.00001 -0.00001 -0.00002 2.08304 A47 2.20360 0.00002 0.00001 0.00002 0.00003 2.20363 A48 2.04281 0.00000 0.00008 -0.00004 0.00003 2.04285 A49 2.11297 -0.00001 0.00002 -0.00003 -0.00001 2.11296 A50 2.12740 0.00001 -0.00009 0.00008 -0.00002 2.12738 A51 2.06374 0.00000 0.00007 -0.00003 0.00004 2.06378 A52 2.11866 -0.00001 0.00004 -0.00005 -0.00001 2.11865 A53 2.10078 0.00000 -0.00012 0.00009 -0.00003 2.10076 A54 1.92584 -0.00001 0.00014 -0.00014 0.00001 1.92585 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0.00000 -0.00041 0.00005 -0.00037 1.05263 D62 -1.02875 -0.00000 -0.00035 -0.00001 -0.00035 -1.02911 D63 1.91999 0.00000 0.00002 -0.00001 0.00001 1.92000 D64 -1.26451 0.00001 -0.00014 0.00027 0.00014 -1.26437 D65 -2.16063 -0.00000 -0.00014 0.00011 -0.00002 -2.16065 D66 0.93805 0.00000 -0.00029 0.00040 0.00011 0.93816 D67 -0.11583 -0.00000 0.00017 -0.00013 0.00003 -0.11580 D68 2.98285 0.00000 0.00001 0.00015 0.00017 2.98301 D69 0.00693 -0.00000 0.00001 -0.00001 -0.00001 0.00693 D70 -3.13511 -0.00000 0.00011 -0.00010 0.00001 -3.13510 D71 3.13890 -0.00000 -0.00005 0.00002 -0.00004 3.13887 D72 -0.00314 -0.00000 0.00005 -0.00006 -0.00002 -0.00316 D73 3.13515 0.00000 -0.00004 0.00004 0.00001 3.13516 D74 0.00270 0.00000 -0.00004 0.00006 0.00002 0.00272 D75 0.00293 0.00000 0.00002 0.00001 0.00004 0.00297 D76 -3.12952 0.00000 0.00002 0.00003 0.00005 -3.12947 D77 -3.14057 0.00000 0.00002 -0.00000 0.00002 -3.14055 D78 0.00152 0.00000 0.00005 -0.00003 0.00001 0.00154 D79 0.00145 0.00000 -0.00008 0.00008 0.00000 0.00146 D80 -3.13963 0.00000 -0.00005 0.00005 -0.00000 -3.13964 D81 -0.00113 -0.00000 -0.00005 0.00002 -0.00003 -0.00117 D82 -3.14022 -0.00000 0.00004 -0.00004 -0.00000 -3.14022 D83 3.13123 -0.00000 -0.00004 -0.00000 -0.00005 3.13119 D84 -0.00786 -0.00000 0.00004 -0.00005 -0.00001 -0.00787 D85 0.00187 -0.00000 0.00019 -0.00030 -0.00011 0.00175 D86 -3.13613 -0.00000 -0.00003 -0.00010 -0.00013 -3.13626 D87 3.14098 -0.00000 0.00006 -0.00009 -0.00003 3.14094 D88 0.00298 -0.00000 -0.00016 0.00011 -0.00005 0.00293 D89 -3.03940 -0.00001 -0.00133 -0.00019 -0.00152 -3.04093 D90 0.10325 -0.00001 -0.00145 -0.00010 -0.00155 0.10170 D91 0.10478 -0.00001 -0.00120 -0.00040 -0.00160 0.10318 D92 -3.03574 -0.00001 -0.00132 -0.00031 -0.00163 -3.03738 D93 -3.14147 0.00000 -0.00010 0.00009 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00005 -0.00005 -0.00000 0.00059 D95 -0.00038 0.00000 -0.00013 0.00012 -0.00001 -0.00039 D96 -3.14151 0.00000 0.00002 -0.00001 0.00000 -3.14151 D97 3.14133 -0.00000 0.00016 -0.00014 0.00003 3.14135 D98 -0.00074 0.00000 0.00001 0.00000 0.00002 -0.00072 D99 -0.00274 -0.00000 0.00008 -0.00008 -0.00001 -0.00275 D100 3.13838 0.00000 -0.00007 0.00005 -0.00002 3.13836 D101 -3.13638 -0.00000 -0.00014 0.00004 -0.00010 -3.13648 D102 0.01178 -0.00000 -0.00020 0.00001 -0.00019 0.01159 D103 0.00416 -0.00000 -0.00002 -0.00005 -0.00007 0.00410 D104 -3.13086 -0.00000 -0.00008 -0.00008 -0.00016 -3.13102 D105 3.13733 0.00000 0.00011 -0.00003 0.00008 3.13741 D106 -0.00291 0.00000 0.00009 -0.00002 0.00007 -0.00284 D107 -0.00323 0.00000 -0.00001 0.00006 0.00005 -0.00317 D108 3.13971 0.00000 -0.00002 0.00007 0.00005 3.13976 D109 -0.00231 0.00000 0.00003 0.00001 0.00004 -0.00227 D110 -3.14046 -0.00000 -0.00000 -0.00001 -0.00001 -3.14047 D111 3.13283 0.00000 0.00009 0.00004 0.00013 3.13296 D112 -0.00531 0.00000 0.00006 0.00002 0.00008 -0.00524 D113 0.00045 -0.00000 0.00002 -0.00003 -0.00001 0.00044 D114 -3.13996 -0.00000 0.00000 -0.00002 -0.00002 -3.13998 D115 3.14069 -0.00000 0.00003 -0.00004 -0.00001 3.14068 D116 0.00028 -0.00000 0.00002 -0.00003 -0.00001 0.00027 D117 -0.00055 -0.00000 -0.00002 0.00001 -0.00000 -0.00055 D118 3.14149 -0.00000 -0.00001 -0.00003 -0.00003 3.14145 D119 3.13760 0.00000 0.00001 0.00004 0.00005 3.13765 D120 -0.00355 -0.00000 0.00002 -0.00000 0.00002 -0.00353 D121 0.00147 0.00000 -0.00000 -0.00001 -0.00001 0.00146 D122 -3.14057 0.00000 -0.00002 0.00004 0.00002 -3.14055 D123 -3.14130 0.00000 0.00001 -0.00002 -0.00001 -3.14131 D124 -0.00015 0.00000 -0.00000 0.00002 0.00002 -0.00013 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005901 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-9.787104D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750628 -1.696792 2.556901 2 9 0 -3.579580 -1.143281 1.751977 3 9 0 -7.060427 -1.208484 -1.393658 4 8 0 -0.920844 0.298022 -1.306984 5 7 0 -2.143203 2.082779 0.704421 6 7 0 1.562162 -1.011511 0.218380 7 7 0 -1.831431 2.806267 -0.405672 8 7 0 -3.454158 3.839663 0.769144 9 7 0 8.716557 0.913642 -1.614286 10 6 0 -1.589249 -0.201686 -0.159155 11 6 0 -0.887774 -1.552329 0.236541 12 6 0 -1.452133 0.830009 0.994655 13 6 0 -3.075170 -0.471863 -0.479469 14 6 0 -0.811062 -2.524568 -0.954167 15 6 0 0.483616 -1.366181 0.846575 16 6 0 -3.992222 -0.926853 0.469242 17 6 0 -3.577399 -0.278523 -1.770970 18 6 0 2.668868 -0.965158 1.046719 19 6 0 -5.326494 -1.181651 0.198759 20 6 0 -4.910115 -0.519463 -2.097177 21 6 0 -3.112010 2.717813 1.388440 22 6 0 2.414494 -1.305026 2.352231 23 6 0 -5.757862 -0.967276 -1.099458 24 6 0 3.973928 -0.569427 0.487310 25 6 0 -2.647035 3.845782 -0.323050 26 6 0 5.149459 -0.621428 1.256252 27 6 0 4.062782 -0.126523 -0.842821 28 6 0 6.369975 -0.241264 0.721829 29 6 0 5.279277 0.255609 -1.389035 30 6 0 6.443969 0.201786 -0.608942 31 6 0 7.699243 0.594900 -1.164579 32 1 0 -1.514253 -2.006193 1.006054 33 1 0 -0.394912 1.052709 1.140461 34 1 0 -1.862588 0.443450 1.924663 35 1 0 -0.176501 -2.122133 -1.742654 36 1 0 -1.804944 -2.712875 -1.363785 37 1 0 -0.392987 -3.477533 -0.623486 38 1 0 -1.099331 1.253971 -1.371163 39 1 0 -2.897748 0.062488 -2.539620 40 1 0 -5.995935 -1.531994 0.972890 41 1 0 -5.281166 -0.365615 -3.102130 42 1 0 -3.525017 2.339766 2.310681 43 1 0 3.092098 -1.344726 3.189919 44 1 0 -2.653934 4.625386 -1.069401 45 1 0 5.118291 -0.967150 2.281634 46 1 0 3.165187 -0.083983 -1.444491 47 1 0 7.266686 -0.288055 1.326817 48 1 0 5.331863 0.596318 -2.415565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439028 0.000000 3 F 8.766866 4.692076 0.000000 4 O 4.658617 4.301567 6.322307 0.000000 5 N 5.107944 3.683478 6.278012 2.953857 0.000000 6 N 2.568439 5.367196 8.774196 3.194829 4.851866 7 N 5.976739 4.828085 6.666089 2.816527 1.361229 8 N 7.178345 5.080494 6.570135 4.824025 2.193042 9 N 9.363183 12.913467 15.920595 9.661932 11.165916 10 C 3.884240 2.915552 5.698371 1.419150 2.504278 11 C 2.844169 3.116036 6.393546 2.409848 3.874148 12 C 3.698309 2.998906 6.427477 2.421326 1.459879 13 C 5.035546 2.384236 4.154591 2.432823 2.965864 14 C 3.930864 4.110458 6.401547 2.846673 5.074757 15 C 1.762332 4.168812 7.871220 3.062662 4.337708 16 C 5.238869 1.364744 3.600499 3.753487 3.540065 17 C 6.282816 3.627530 3.624732 2.757711 3.709478 18 C 2.548644 6.290645 10.033635 4.474548 5.706410 19 C 6.538930 2.337877 2.354366 4.885330 4.587541 20 C 7.422301 4.120129 2.365065 4.148129 4.719790 21 C 5.981137 3.906254 6.224619 4.233427 1.345264 22 C 1.721575 6.026224 10.188971 5.204239 5.913130 23 C 7.500773 3.592572 1.356986 5.004077 5.061874 24 C 3.992971 7.680115 11.211754 5.284955 6.670879 25 C 7.110439 5.483258 6.794839 4.066259 2.101838 26 C 4.711456 8.758664 12.507917 6.653131 7.797447 27 C 4.999423 8.134647 11.189274 5.023168 6.766774 28 C 6.087949 10.043330 13.630353 7.587025 8.824720 29 C 6.315928 9.502746 12.426258 6.200808 7.925548 30 C 6.785374 10.385310 13.600491 7.398445 8.888340 31 C 8.208807 11.778769 14.871198 8.626373 10.128212 32 H 2.762343 2.359363 6.095491 3.318386 4.148042 33 H 3.298230 3.916431 7.480899 2.614602 2.075499 34 H 3.436460 2.344268 6.384174 3.369210 2.062797 35 H 4.418897 4.975092 6.953057 2.569242 5.247607 36 H 4.789066 3.914196 5.466644 3.138529 5.233564 37 H 3.820177 4.609331 7.084949 3.873063 5.978600 38 H 5.249670 4.653219 6.449718 0.974584 2.466706 39 H 6.510011 4.509609 4.500722 2.341584 3.895474 40 H 6.931980 2.568433 2.615025 5.856905 5.289820 41 H 8.377302 5.202165 2.606737 4.761866 5.507383 42 H 5.885198 3.527994 6.229874 4.902850 2.134367 43 H 2.450948 6.827851 11.140086 6.246957 6.733043 44 H 8.044317 6.488028 7.318221 4.667561 3.141997 45 H 4.436736 8.715762 12.723490 7.137926 8.032369 46 H 4.943924 7.538660 10.287385 4.106152 6.123046 47 H 6.779135 10.888235 14.612131 8.620675 9.723901 48 H 7.139432 9.990417 12.564652 6.357222 8.235320 6 7 8 9 10 6 N 0.000000 7 N 5.146003 0.000000 8 N 7.000050 2.254184 0.000000 9 N 7.632185 10.784379 12.742396 0.000000 10 C 3.275628 3.027739 4.546661 10.467617 0.000000 11 C 2.508984 4.505584 5.995296 10.087108 1.572539 12 C 3.616597 2.451608 3.621737 10.498372 1.553856 13 C 4.720494 3.506917 4.504655 11.926956 1.543878 14 C 3.049000 5.455255 7.103464 10.150496 2.575539 15 C 1.297568 4.933243 6.527854 8.890149 2.581532 16 C 5.560691 4.401213 4.806155 13.009288 2.587476 17 C 5.559665 3.798470 4.840127 12.352618 2.560585 18 C 1.383146 6.048618 7.788120 6.869162 4.490944 19 C 6.890785 5.337068 5.389302 14.313793 3.880133 20 C 6.891610 4.837352 5.416419 13.710331 3.858117 21 C 6.093011 2.206024 1.326326 12.336385 3.638313 22 C 2.316450 6.522012 7.963358 7.769926 4.853285 23 C 7.437836 5.489793 5.648485 14.605195 4.341386 24 C 2.466652 6.774579 8.642683 5.395251 5.612672 25 C 6.450099 1.323868 1.358077 11.806606 4.186617 26 C 3.754736 7.952604 9.703651 4.829142 6.898532 27 C 2.857001 6.598038 8.650634 4.830603 5.693725 28 C 4.895080 8.821664 10.638130 3.506806 8.007930 29 C 4.243385 7.618072 9.683805 3.506942 6.992737 30 C 5.097901 8.677954 10.635140 2.584978 8.055910 31 C 6.492834 9.813247 11.775658 1.157049 9.376647 32 H 3.327785 5.025270 6.163878 10.957239 2.149321 33 H 2.990214 2.743917 4.154994 9.519813 2.165398 34 H 4.093559 3.318785 3.924613 11.165283 2.198456 35 H 2.846416 5.368002 7.252253 9.397813 2.862070 36 H 4.090879 5.601751 7.085553 11.131773 2.793516 37 H 3.257700 6.450016 8.053046 10.161098 3.518213 38 H 3.839609 1.969205 4.100235 9.824795 1.956507 39 H 5.352648 3.635807 5.052184 11.682157 2.729207 40 H 7.613476 6.169606 5.946162 15.137108 4.740267 41 H 7.633748 5.406699 6.000757 14.134583 4.724217 42 H 6.441131 3.234877 2.151987 12.934270 4.038101 43 H 3.358837 7.375646 8.694338 7.734025 5.868377 44 H 7.156008 2.103863 2.153595 11.973388 5.026204 45 H 4.111574 8.352181 9.943840 5.626997 7.178751 46 H 2.489003 5.865056 8.006929 5.642853 4.926521 47 H 5.856075 9.764839 11.501546 3.492318 8.980154 48 H 4.871696 7.761207 9.892211 3.492692 7.323250 11 12 13 14 15 11 C 0.000000 12 C 2.562961 0.000000 13 C 2.542593 2.549933 0.000000 14 C 1.539130 3.932183 3.092754 0.000000 15 C 1.512449 2.931262 3.901686 2.502143 0.000000 16 C 3.175369 3.132838 1.395726 3.833871 4.513149 17 C 3.589814 3.659820 1.399139 3.655750 4.952412 18 C 3.694707 4.495329 5.963771 4.306416 2.230741 19 C 4.454331 4.437443 2.456064 4.849927 5.849025 20 C 4.763642 4.830957 2.446686 4.704164 6.202817 21 C 4.950576 2.544418 3.696548 6.185849 5.468194 22 C 3.929666 4.620843 6.232904 4.777422 2.449292 23 C 5.083791 5.114180 2.797616 5.188169 6.549978 24 C 4.966400 5.626540 7.115754 5.366242 3.598078 25 C 5.705062 3.501289 4.341638 6.659614 6.191409 26 C 6.193107 6.764327 8.407118 6.635940 4.742635 27 C 5.263645 5.891142 7.155533 5.432990 4.147438 28 C 7.391165 7.899837 9.524026 7.719439 5.994183 29 C 6.629001 7.164062 8.435242 6.709002 5.534123 30 C 7.585922 8.081745 9.543824 7.758070 6.332682 31 C 8.961618 9.405596 10.848748 9.066457 7.743116 32 H 1.091154 2.836904 2.645262 2.146079 2.103931 33 H 2.801108 1.090216 3.483141 4.166241 2.590214 34 H 2.789829 1.087573 2.843941 4.266439 3.153047 35 H 2.178945 4.223178 3.566695 1.089189 2.776926 36 H 2.179246 4.270684 2.723532 1.091351 3.454965 37 H 2.165842 4.721767 4.030992 1.091915 2.717962 38 H 3.241109 2.429260 2.770841 3.812393 3.780116 39 H 3.788760 3.894867 2.135704 3.682497 4.994100 40 H 5.161001 5.121100 3.429882 5.619757 6.482903 41 H 5.644192 5.733642 3.428711 5.408942 7.058761 42 H 5.138629 2.882385 3.986547 6.456511 5.652149 43 H 4.960335 5.495334 7.229212 5.813789 3.506552 44 H 6.556597 4.484366 5.148534 7.384531 7.029513 45 H 6.371629 6.932284 8.660358 6.932040 4.868145 46 H 4.626922 5.301364 6.326435 4.691208 3.752844 47 H 8.323600 8.796488 10.500021 8.686477 6.884986 48 H 7.094663 7.596500 8.692968 7.043518 6.164289 16 17 18 19 20 16 C 0.000000 17 C 2.368747 0.000000 18 C 6.686185 6.886704 0.000000 19 C 1.385050 2.784746 8.043116 0.000000 20 C 2.755903 1.393053 8.217281 2.425529 0.000000 21 C 3.860478 4.379097 6.862914 4.639515 5.085535 22 C 6.688398 7.345562 1.372799 8.035892 8.606058 23 C 2.362189 2.383218 8.695738 1.384703 1.383711 24 C 7.974185 7.887141 1.474015 9.325016 9.252475 25 C 5.021483 4.468998 7.299331 5.720740 5.227277 26 C 9.180578 9.243360 2.513044 10.544086 10.604288 27 C 8.200313 7.697853 2.493325 9.505614 9.068666 28 C 10.387924 10.255032 3.785204 11.745864 11.630332 29 C 9.529538 8.880984 3.773248 10.819851 10.243335 30 C 10.552269 10.099941 4.284199 11.878976 11.473895 31 C 11.902750 11.326660 5.712118 13.216832 12.692811 32 H 2.755626 3.866947 4.310905 3.983061 4.834490 33 H 4.160510 4.514070 3.669785 5.495422 5.774174 34 H 2.920843 4.137575 4.825873 4.197421 5.137102 35 H 4.569563 3.868566 4.149134 5.583549 5.010124 36 H 3.366608 3.038662 5.374015 4.145782 3.871823 37 H 4.544724 4.657345 4.298438 5.503331 5.596998 38 H 4.063484 2.940953 4.997000 5.125018 4.265471 39 H 3.351107 1.081219 6.701127 3.865929 2.141038 40 H 2.152841 3.866430 8.683638 1.081744 3.410211 41 H 3.838106 2.163884 8.987516 3.400565 1.082256 42 H 3.778886 4.849542 7.133326 4.483962 5.433498 43 H 7.600283 8.380299 2.217319 8.935677 9.626519 44 H 5.914879 5.039177 8.004022 6.517092 5.711055 45 H 9.289124 9.618359 2.743117 10.652601 10.951865 46 H 7.456629 6.753288 2.688667 8.718589 8.113332 47 H 11.309576 11.277879 4.655841 12.675142 12.651157 48 H 9.878296 8.975288 4.638660 11.117394 10.307495 21 22 23 24 25 21 C 0.000000 22 C 6.903214 0.000000 23 C 5.173978 8.877817 0.000000 24 C 7.863109 2.539856 9.868325 0.000000 25 C 2.101835 7.701105 5.783215 7.999243 0.000000 26 C 8.911783 3.024651 11.164168 1.405649 9.123348 27 C 8.034078 3.783396 9.859908 1.404745 7.814794 28 C 9.955327 4.408587 12.285301 2.429760 9.955008 29 C 9.175538 4.963833 11.108453 2.430081 8.766532 30 C 10.081501 5.222615 12.267518 2.810275 9.798305 31 C 11.309635 6.626179 13.547631 4.238204 10.877585 32 H 5.001527 4.211754 4.849819 5.696798 6.106989 33 H 3.196355 3.862650 6.152951 4.705815 3.874942 34 H 2.649777 4.640410 5.129192 6.095639 4.152521 35 H 6.468851 4.914163 5.735764 4.960816 6.613231 36 H 6.227001 5.796073 4.329266 6.435548 6.693895 37 H 7.058558 4.632130 5.942207 5.362918 7.668242 38 H 3.716062 5.723556 5.168140 5.702338 3.195530 39 H 4.746189 7.349845 3.363737 7.535354 4.391964 40 H 5.152724 8.525808 2.161067 10.027985 6.466457 41 H 5.863274 9.479226 2.144745 9.928866 5.691906 42 H 1.078899 6.968789 5.248921 8.247560 3.158397 43 H 7.631547 1.078168 9.841901 2.946660 8.498233 44 H 3.144782 8.518587 6.396338 8.563760 1.079292 45 H 9.061710 2.725741 11.389578 2.165029 9.499945 46 H 7.434969 4.058273 8.973297 2.149784 7.105111 47 H 10.805386 5.062557 13.266009 3.409721 10.867039 48 H 9.501062 5.904069 11.276478 3.410225 8.865689 26 27 28 29 30 26 C 0.000000 27 C 2.414934 0.000000 28 C 1.385565 2.790060 0.000000 29 C 2.789908 1.387167 2.427396 0.000000 30 C 2.415033 2.415064 1.404536 1.402836 0.000000 31 C 3.720386 3.721266 2.454518 2.453922 1.427930 32 H 6.810670 6.168859 8.084356 7.550115 8.415264 33 H 5.792771 5.019466 6.900240 6.263397 7.110188 34 H 7.123871 6.564590 8.348098 7.875411 8.687718 35 H 6.293759 4.771130 7.243459 5.961896 7.107497 36 H 7.720263 6.433571 8.791357 7.681062 8.781207 37 H 6.512255 5.579539 7.617150 6.833519 7.764120 38 H 7.033336 5.369574 7.899802 6.456290 7.654374 39 H 8.923785 7.166857 9.829548 8.259835 9.540157 40 H 11.186118 10.317459 12.435624 11.657813 12.659360 41 H 11.307470 9.616185 12.263246 10.716508 12.000696 42 H 9.226431 8.579153 10.348770 9.774825 10.605463 43 H 2.914612 4.323106 4.248950 5.320869 5.296988 44 H 9.686623 8.230811 10.407868 9.062723 10.126801 45 H 1.082545 3.403377 2.127585 3.872321 3.388107 46 H 3.394141 1.081431 3.871478 2.141908 3.395617 47 H 2.144473 3.872779 1.082723 3.408991 2.159623 48 H 3.872779 2.146296 3.409173 1.082872 2.157851 31 32 33 34 35 31 C 0.000000 32 H 9.816610 0.000000 33 H 8.428413 3.260041 0.000000 34 H 10.049624 2.639304 1.772073 0.000000 35 H 8.351274 3.059153 4.294144 4.782710 0.000000 36 H 10.065318 2.489987 4.736989 4.558464 1.773230 37 H 9.075333 2.465254 4.861543 4.901723 1.771020 38 H 8.825642 4.056104 2.616288 3.478788 3.519616 39 H 10.699085 4.331894 4.559355 4.598533 3.579513 40 H 14.023207 4.506821 6.170918 4.678975 6.448896 41 H 13.159320 5.810190 6.624703 6.132691 5.566968 42 H 11.878804 4.963122 3.580990 2.551215 6.895696 43 H 6.629448 5.140552 4.701831 5.417321 5.968113 44 H 11.110452 7.041607 4.769768 5.203772 7.219415 45 H 4.580142 6.833546 5.981431 7.130910 6.750089 46 H 4.593135 5.621140 4.544046 6.075187 3.925536 47 H 2.678389 8.953199 7.780261 9.178026 8.257513 48 H 2.677584 8.083925 6.756447 8.403634 6.179390 36 37 38 39 40 36 H 0.000000 37 H 1.768153 0.000000 38 H 4.029120 4.842011 0.000000 39 H 3.206158 4.741007 2.453412 0.000000 40 H 4.941552 6.142195 6.101878 4.947612 0.000000 41 H 4.540440 6.302539 4.806979 2.486034 4.298503 42 H 6.479933 7.229102 4.540801 5.394894 4.783895 43 H 6.825619 5.588984 6.717497 8.407505 9.356422 44 H 7.393073 8.424252 3.724821 4.800107 7.297483 45 H 8.016721 6.716839 7.545536 9.410713 11.205261 46 H 5.623148 4.985061 4.470080 6.162788 9.584708 47 H 9.767987 8.523324 8.924527 10.880622 13.325531 48 H 7.936688 7.251325 6.548553 8.247840 12.013757 41 42 43 44 45 41 H 0.000000 42 H 6.300926 0.000000 43 H 10.519510 7.624615 0.000000 44 H 5.995366 4.172266 9.316702 0.000000 45 H 11.725846 9.254367 2.252332 10.144623 0.000000 46 H 8.612082 8.045788 4.803391 7.495400 4.298675 47 H 13.306772 11.150529 4.692003 11.327068 2.447131 48 H 10.678627 10.189276 6.340793 9.045358 4.955172 46 47 48 46 H 0.000000 47 H 4.954198 0.000000 48 H 2.469874 4.304774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702224 0.0615932 0.0586361 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9807888080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000012 -0.000053 0.000011 Rot= 1.000000 -0.000030 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1480 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1652 1447. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531401 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014103 -0.000005349 -0.000017208 2 9 -0.000000455 -0.000003390 0.000002138 3 9 -0.000047827 -0.000005267 -0.000009339 4 8 -0.000021617 0.000002732 -0.000005499 5 7 -0.000024099 0.000058420 0.000042555 6 7 0.000001001 0.000007311 0.000004864 7 7 -0.000011895 0.000008608 -0.000002341 8 7 -0.000016639 0.000011090 -0.000005099 9 7 -0.000009099 0.000005488 -0.000001218 10 6 0.000004432 -0.000041869 0.000017996 11 6 -0.000000217 0.000036920 0.000001184 12 6 -0.000003898 -0.000016554 -0.000025719 13 6 0.000009727 0.000001962 -0.000001653 14 6 -0.000002378 0.000006649 0.000017633 15 6 -0.000010918 0.000000807 -0.000008820 16 6 0.000027664 0.000003208 -0.000007187 17 6 0.000012613 0.000004475 0.000009340 18 6 0.000034873 0.000012845 -0.000002146 19 6 -0.000053415 -0.000000229 -0.000034628 20 6 -0.000021732 -0.000002924 -0.000007702 21 6 0.000031360 -0.000050496 -0.000001869 22 6 -0.000022075 -0.000009753 -0.000002424 23 6 0.000071246 0.000001615 0.000046013 24 6 -0.000020930 -0.000010056 -0.000013798 25 6 0.000033372 -0.000009427 -0.000017184 26 6 -0.000008542 0.000010593 -0.000013947 27 6 -0.000004827 -0.000021251 0.000039880 28 6 -0.000006639 0.000004536 -0.000025181 29 6 0.000010295 0.000004718 -0.000001046 30 6 0.000004369 0.000003231 0.000007645 31 6 0.000021574 -0.000003932 -0.000006689 32 1 0.000001772 -0.000016410 0.000005230 33 1 -0.000000561 0.000010129 0.000007667 34 1 0.000004273 -0.000007541 0.000002046 35 1 -0.000001602 -0.000000847 -0.000001918 36 1 -0.000009832 0.000001785 -0.000007137 37 1 0.000004290 -0.000006129 -0.000008979 38 1 0.000010909 0.000010416 0.000004403 39 1 -0.000003344 0.000001332 -0.000002898 40 1 0.000007449 -0.000000795 0.000003207 41 1 0.000006575 0.000003930 0.000005002 42 1 -0.000000624 -0.000005593 0.000008999 43 1 -0.000001663 -0.000005055 0.000000167 44 1 -0.000003693 0.000005969 0.000005150 45 1 0.000002164 -0.000000095 0.000006858 46 1 -0.000004464 0.000003763 -0.000007288 47 1 -0.000001611 -0.000000268 -0.000002459 48 1 0.000000539 0.000000697 0.000003399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071246 RMS 0.000016935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048919 RMS 0.000008660 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.09D-07 DEPred=-9.79D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.60D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00250 0.00323 0.00512 0.00653 Eigenvalues --- 0.00808 0.00886 0.01218 0.01459 0.01487 Eigenvalues --- 0.01616 0.01735 0.01759 0.02006 0.02034 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02144 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02360 0.02470 0.02477 0.02856 0.02931 Eigenvalues --- 0.03631 0.04645 0.04787 0.05109 0.05394 Eigenvalues --- 0.05496 0.05526 0.05648 0.05968 0.06100 Eigenvalues --- 0.07123 0.07792 0.08674 0.09475 0.12973 Eigenvalues --- 0.15027 0.15770 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16012 Eigenvalues --- 0.16022 0.16040 0.16088 0.16169 0.17226 Eigenvalues --- 0.17615 0.18900 0.19399 0.21880 0.22018 Eigenvalues --- 0.22550 0.22857 0.23561 0.23733 0.23972 Eigenvalues --- 0.24399 0.24469 0.24643 0.24913 0.24992 Eigenvalues --- 0.25001 0.25219 0.25402 0.25733 0.26178 Eigenvalues --- 0.26471 0.27014 0.28292 0.28675 0.29846 Eigenvalues --- 0.30982 0.31226 0.31948 0.33241 0.34573 Eigenvalues --- 0.34698 0.34776 0.34858 0.35013 0.35239 Eigenvalues --- 0.35375 0.35629 0.35638 0.35674 0.35765 Eigenvalues --- 0.35785 0.35828 0.35876 0.36111 0.36245 Eigenvalues --- 0.36368 0.38467 0.40962 0.41435 0.42026 Eigenvalues --- 0.42560 0.42881 0.44095 0.45091 0.45462 Eigenvalues --- 0.46128 0.46449 0.47021 0.47338 0.47466 Eigenvalues --- 0.47685 0.48157 0.48545 0.49130 0.50704 Eigenvalues --- 0.51405 0.52954 0.54104 0.55555 0.61261 Eigenvalues --- 0.63617 0.66196 1.31206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.88168993D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13339 -0.71694 0.09347 -0.50198 -0.12426 RFO-DIIS coefs: 0.11632 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00192182 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33033 -0.00001 0.00041 -0.00021 0.00019 3.33052 R2 3.25331 -0.00002 -0.00004 -0.00004 -0.00008 3.25323 R3 2.57899 0.00000 0.00012 -0.00006 0.00006 2.57905 R4 2.56433 0.00005 -0.00037 0.00023 -0.00014 2.56420 R5 2.68181 0.00000 -0.00026 0.00013 -0.00013 2.68168 R6 1.84170 0.00001 -0.00005 0.00004 -0.00001 1.84168 R7 2.57235 0.00001 -0.00013 0.00006 -0.00007 2.57228 R8 2.75877 0.00001 -0.00006 0.00007 0.00002 2.75879 R9 2.54218 -0.00004 0.00018 -0.00014 0.00004 2.54222 R10 2.45205 0.00001 -0.00009 0.00006 -0.00003 2.45201 R11 2.61377 0.00001 0.00008 -0.00001 0.00007 2.61384 R12 2.50175 -0.00002 -0.00000 -0.00003 -0.00003 2.50172 R13 2.50639 0.00003 -0.00009 0.00008 -0.00001 2.50639 R14 2.56639 0.00002 0.00006 0.00001 0.00007 2.56646 R15 2.18651 -0.00001 0.00005 -0.00002 0.00003 2.18654 R16 2.97167 -0.00002 0.00010 -0.00011 -0.00001 2.97165 R17 2.93636 -0.00000 -0.00000 0.00000 0.00000 2.93636 R18 2.91751 -0.00001 -0.00012 0.00005 -0.00007 2.91744 R19 2.90853 -0.00000 -0.00005 0.00001 -0.00004 2.90850 R20 2.85811 -0.00001 -0.00004 -0.00000 -0.00004 2.85807 R21 2.06198 0.00001 -0.00004 0.00003 -0.00002 2.06197 R22 2.06021 0.00000 -0.00000 0.00001 0.00001 2.06022 R23 2.05522 0.00000 0.00000 -0.00001 -0.00000 2.05521 R24 2.63754 -0.00000 -0.00016 0.00007 -0.00009 2.63745 R25 2.64399 -0.00000 0.00011 -0.00004 0.00006 2.64405 R26 2.05827 -0.00000 0.00002 -0.00001 0.00002 2.05828 R27 2.06236 0.00001 -0.00003 0.00003 0.00000 2.06236 R28 2.06342 0.00001 0.00000 0.00001 0.00001 2.06343 R29 2.61737 0.00003 -0.00005 0.00006 0.00001 2.61737 R30 2.63249 0.00001 -0.00012 0.00006 -0.00005 2.63243 R31 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R32 2.59421 0.00000 -0.00005 0.00002 -0.00002 2.59419 R33 2.78549 -0.00002 0.00001 -0.00004 -0.00003 2.78546 R34 2.61671 -0.00004 0.00008 -0.00009 -0.00001 2.61670 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61483 0.00000 0.00014 -0.00006 0.00008 2.61492 R37 2.04517 -0.00001 0.00003 -0.00002 0.00001 2.04517 R38 2.03882 0.00001 -0.00003 0.00002 -0.00001 2.03882 R39 2.03744 0.00000 -0.00002 0.00001 -0.00001 2.03743 R40 2.65629 -0.00001 0.00004 -0.00001 0.00003 2.65632 R41 2.65458 -0.00003 0.00004 -0.00005 -0.00001 2.65457 R42 2.03957 0.00000 -0.00002 0.00001 -0.00001 2.03956 R43 2.61834 0.00001 0.00005 -0.00001 0.00004 2.61838 R44 2.04571 0.00001 -0.00006 0.00003 -0.00002 2.04569 R45 2.62137 0.00002 -0.00003 0.00004 0.00001 2.62137 R46 2.04361 0.00001 -0.00000 0.00001 0.00001 2.04362 R47 2.65419 -0.00002 0.00000 -0.00002 -0.00002 2.65417 R48 2.04605 -0.00000 -0.00003 0.00000 -0.00002 2.04603 R49 2.65098 -0.00001 0.00003 -0.00002 0.00001 2.65099 R50 2.04633 -0.00000 -0.00002 -0.00000 -0.00002 2.04631 R51 2.69840 0.00001 -0.00005 0.00003 -0.00002 2.69837 A1 1.55916 0.00001 -0.00011 0.00007 -0.00004 1.55912 A2 1.88850 0.00001 -0.00003 0.00002 -0.00001 1.88849 A3 2.10575 -0.00002 0.00010 -0.00005 0.00005 2.10580 A4 1.90573 0.00001 -0.00008 0.00008 -0.00000 1.90573 A5 2.27169 0.00000 -0.00002 -0.00003 -0.00005 2.27164 A6 1.96525 0.00000 0.00002 -0.00001 0.00001 1.96526 A7 1.79808 0.00000 0.00005 -0.00003 0.00002 1.79811 A8 1.79877 0.00000 -0.00008 0.00004 -0.00004 1.79874 A9 1.87115 0.00000 0.00009 -0.00006 0.00003 1.87118 A10 1.90205 -0.00001 0.00026 -0.00017 0.00009 1.90214 A11 1.92530 -0.00000 0.00002 -0.00001 0.00001 1.92530 A12 1.92203 0.00000 -0.00016 0.00009 -0.00008 1.92196 A13 1.90841 -0.00000 -0.00009 0.00009 -0.00000 1.90841 A14 1.93390 0.00000 -0.00011 0.00006 -0.00005 1.93386 A15 1.94993 -0.00001 -0.00000 -0.00001 -0.00001 1.94992 A16 1.98259 -0.00000 0.00000 -0.00002 -0.00001 1.98258 A17 1.85313 0.00001 -0.00020 0.00016 -0.00004 1.85309 A18 1.92260 0.00001 -0.00013 0.00010 -0.00003 1.92257 A19 1.88752 -0.00001 0.00014 -0.00013 0.00001 1.88753 A20 1.86225 -0.00001 0.00021 -0.00012 0.00009 1.86233 A21 1.96099 0.00000 -0.00011 0.00008 -0.00003 1.96096 A22 1.88635 -0.00001 0.00009 -0.00010 -0.00001 1.88634 A23 1.87167 0.00001 0.00003 -0.00001 0.00003 1.87170 A24 1.89706 0.00001 -0.00006 0.00012 0.00007 1.89713 A25 1.94515 -0.00001 0.00001 -0.00005 -0.00004 1.94511 A26 1.90099 -0.00000 0.00004 -0.00005 -0.00001 1.90098 A27 2.15125 0.00000 0.00016 -0.00005 0.00011 2.15135 A28 2.10925 0.00000 -0.00010 0.00005 -0.00004 2.10921 A29 2.02265 -0.00001 -0.00006 -0.00000 -0.00006 2.02258 A30 1.93444 0.00000 0.00004 0.00002 0.00005 1.93450 A31 1.93261 -0.00000 0.00003 -0.00002 0.00000 1.93261 A32 1.91356 0.00001 -0.00010 0.00009 -0.00001 1.91355 A33 1.89928 -0.00000 0.00004 -0.00005 -0.00001 1.89927 A34 1.89508 -0.00001 0.00000 -0.00003 -0.00003 1.89505 A35 1.88785 -0.00000 -0.00000 0.00000 -0.00000 1.88784 A36 1.97707 -0.00000 -0.00001 -0.00000 -0.00002 1.97705 A37 2.10102 -0.00002 0.00000 -0.00006 -0.00005 2.10097 A38 2.20440 0.00002 0.00001 0.00007 0.00008 2.20448 A39 2.08508 0.00000 -0.00005 0.00003 -0.00002 2.08507 A40 2.03270 -0.00000 -0.00002 -0.00002 -0.00004 2.03266 A41 2.16540 0.00000 0.00007 -0.00001 0.00006 2.16546 A42 2.13609 -0.00000 0.00001 0.00000 0.00002 2.13610 A43 2.06481 0.00001 0.00003 0.00004 0.00007 2.06488 A44 2.08225 -0.00000 -0.00004 -0.00004 -0.00008 2.08217 A45 1.99651 -0.00001 -0.00003 -0.00002 -0.00004 1.99646 A46 2.08304 -0.00001 -0.00004 0.00002 -0.00003 2.08302 A47 2.20363 0.00002 0.00007 0.00000 0.00007 2.20371 A48 2.04285 -0.00000 0.00010 -0.00006 0.00004 2.04289 A49 2.11296 -0.00001 -0.00001 -0.00002 -0.00003 2.11293 A50 2.12738 0.00001 -0.00009 0.00008 -0.00001 2.12737 A51 2.06378 0.00000 0.00010 -0.00005 0.00006 2.06384 A52 2.11865 -0.00001 0.00001 -0.00004 -0.00003 2.11862 A53 2.10076 0.00001 -0.00012 0.00009 -0.00003 2.10073 A54 1.92585 -0.00001 0.00008 -0.00007 0.00001 1.92586 A55 2.14708 0.00000 -0.00014 0.00006 -0.00008 2.14700 A56 2.21025 0.00001 0.00006 0.00001 0.00006 2.21031 A57 1.92675 0.00000 0.00013 -0.00004 0.00009 1.92684 A58 2.10211 -0.00001 -0.00018 0.00003 -0.00015 2.10196 A59 2.25433 0.00000 0.00005 0.00001 0.00006 2.25438 A60 2.06550 -0.00000 0.00014 -0.00007 0.00007 2.06558 A61 2.08207 -0.00000 0.00008 -0.00005 0.00004 2.08211 A62 2.13561 0.00001 -0.00022 0.00011 -0.00011 2.13550 A63 2.12104 0.00001 0.00011 -0.00001 0.00010 2.12114 A64 2.09440 -0.00000 -0.00009 0.00005 -0.00005 2.09435 A65 2.06775 -0.00001 -0.00002 -0.00004 -0.00005 2.06769 A66 1.99632 -0.00001 0.00003 -0.00002 0.00001 1.99632 A67 2.12699 0.00001 -0.00004 0.00004 -0.00000 2.12699 A68 2.15987 0.00000 0.00002 -0.00002 -0.00000 2.15987 A69 2.11242 0.00000 0.00001 0.00001 0.00002 2.11243 A70 2.10121 -0.00000 0.00009 -0.00001 0.00007 2.10128 A71 2.06955 -0.00000 -0.00009 0.00000 -0.00009 2.06945 A72 2.11201 0.00001 0.00003 0.00002 0.00005 2.11206 A73 2.07912 -0.00000 -0.00007 0.00005 -0.00002 2.07910 A74 2.09206 -0.00001 0.00004 -0.00007 -0.00003 2.09203 A75 2.09256 0.00001 -0.00004 0.00004 -0.00000 2.09256 A76 2.09690 -0.00001 0.00002 -0.00004 -0.00002 2.09688 A77 2.09373 -0.00000 0.00002 -0.00001 0.00002 2.09374 A78 2.09273 0.00001 -0.00004 0.00002 -0.00002 2.09271 A79 2.09733 -0.00000 0.00004 -0.00002 0.00002 2.09735 A80 2.09313 -0.00000 -0.00000 0.00000 -0.00000 2.09313 A81 2.08891 -0.00002 0.00006 -0.00006 -0.00000 2.08891 A82 2.09652 0.00001 -0.00004 0.00004 0.00000 2.09652 A83 2.09776 0.00001 -0.00002 0.00002 -0.00000 2.09775 A84 3.14117 0.00001 -0.00072 0.00071 -0.00002 3.14115 A85 3.14125 -0.00001 0.00058 -0.00065 -0.00008 3.14117 D1 0.00893 0.00000 0.00006 0.00002 0.00008 0.00901 D2 3.11299 0.00000 0.00005 0.00009 0.00014 3.11313 D3 -0.00568 -0.00000 0.00002 -0.00005 -0.00004 -0.00572 D4 3.13269 0.00000 0.00017 0.00002 0.00019 3.13288 D5 -2.77865 0.00001 0.00020 0.00000 0.00020 -2.77844 D6 -0.69873 0.00001 0.00020 -0.00002 0.00018 -0.69855 D7 1.42808 0.00001 0.00025 -0.00007 0.00018 1.42826 D8 -3.14063 -0.00000 0.00036 -0.00023 0.00014 -3.14049 D9 -0.00360 0.00000 -0.00002 -0.00009 -0.00011 -0.00372 D10 -1.00524 -0.00000 0.00035 -0.00006 0.00028 -1.00496 D11 1.08780 0.00000 0.00027 0.00007 0.00034 1.08814 D12 3.13479 -0.00000 0.00038 -0.00005 0.00034 3.13513 D13 2.14199 -0.00001 0.00083 -0.00023 0.00060 2.14258 D14 -2.04816 -0.00000 0.00075 -0.00010 0.00065 -2.04750 D15 -0.00116 -0.00001 0.00086 -0.00021 0.00065 -0.00051 D16 -0.00003 0.00000 0.00005 0.00013 0.00018 0.00015 D17 -3.13679 -0.00000 0.00001 -0.00004 -0.00003 -3.13682 D18 3.13643 0.00001 -0.00039 0.00029 -0.00010 3.13633 D19 -0.00033 0.00000 -0.00043 0.00011 -0.00031 -0.00064 D20 -0.00955 -0.00000 -0.00012 0.00002 -0.00009 -0.00964 D21 -3.11097 -0.00000 -0.00010 -0.00005 -0.00016 -3.11113 D22 0.00513 0.00000 0.00014 -0.00007 0.00007 0.00519 D23 -3.13424 -0.00000 0.00005 -0.00009 -0.00005 -3.13429 D24 0.00619 -0.00000 -0.00001 0.00002 0.00001 0.00620 D25 -3.13855 -0.00000 0.00003 0.00003 0.00006 -3.13849 D26 0.00355 -0.00000 -0.00005 -0.00011 -0.00016 0.00339 D27 3.14010 -0.00000 -0.00001 0.00007 0.00006 3.14015 D28 -0.00624 0.00001 0.00004 0.00006 0.00009 -0.00615 D29 3.13856 0.00000 0.00000 0.00004 0.00004 3.13860 D30 -0.92189 -0.00001 0.00014 -0.00026 -0.00013 -0.92202 D31 1.26613 0.00000 -0.00003 -0.00015 -0.00018 1.26595 D32 -2.97593 0.00000 0.00009 -0.00021 -0.00011 -2.97604 D33 -2.98890 -0.00000 -0.00014 -0.00007 -0.00021 -2.98911 D34 -0.80088 0.00000 -0.00031 0.00004 -0.00026 -0.80114 D35 1.24025 0.00000 -0.00018 -0.00001 -0.00019 1.24006 D36 1.16543 -0.00001 0.00016 -0.00026 -0.00010 1.16532 D37 -2.92974 -0.00000 -0.00001 -0.00015 -0.00016 -2.92989 D38 -0.88861 -0.00000 0.00012 -0.00021 -0.00009 -0.88870 D39 1.14188 -0.00001 0.00002 -0.00030 -0.00028 1.14160 D40 -0.94493 -0.00000 0.00001 -0.00030 -0.00029 -0.94522 D41 -3.04011 -0.00000 -0.00000 -0.00029 -0.00030 -3.04041 D42 -3.09338 -0.00001 0.00019 -0.00043 -0.00024 -3.09362 D43 1.10300 0.00000 0.00018 -0.00043 -0.00025 1.10275 D44 -0.99219 0.00000 0.00017 -0.00042 -0.00025 -0.99244 D45 -0.97970 -0.00000 -0.00011 -0.00021 -0.00032 -0.98002 D46 -3.06651 0.00000 -0.00011 -0.00022 -0.00033 -3.06684 D47 1.12149 0.00000 -0.00013 -0.00020 -0.00033 1.12116 D48 -3.10370 0.00000 -0.00000 -0.00019 -0.00019 -3.10389 D49 0.04801 0.00000 0.00014 -0.00028 -0.00014 0.04787 D50 1.12587 -0.00000 -0.00007 -0.00016 -0.00023 1.12564 D51 -2.00561 -0.00000 0.00007 -0.00026 -0.00018 -2.00579 D52 -0.99583 -0.00001 0.00026 -0.00037 -0.00011 -0.99594 D53 2.15587 -0.00001 0.00040 -0.00046 -0.00006 2.15581 D54 1.12895 -0.00000 -0.00050 0.00011 -0.00039 1.12856 D55 -0.98065 0.00000 -0.00059 0.00017 -0.00041 -0.98107 D56 -3.06239 -0.00000 -0.00054 0.00013 -0.00040 -3.06279 D57 -1.09187 -0.00000 -0.00040 0.00006 -0.00034 -1.09221 D58 3.08171 0.00000 -0.00049 0.00012 -0.00037 3.08135 D59 0.99998 -0.00000 -0.00044 0.00008 -0.00036 0.99962 D60 -3.12096 0.00000 -0.00066 0.00022 -0.00044 -3.12139 D61 1.05263 0.00000 -0.00075 0.00029 -0.00046 1.05216 D62 -1.02911 0.00000 -0.00070 0.00025 -0.00045 -1.02956 D63 1.92000 0.00001 0.00003 0.00014 0.00017 1.92017 D64 -1.26437 0.00001 0.00002 0.00022 0.00024 -1.26413 D65 -2.16065 0.00000 -0.00007 0.00020 0.00013 -2.16052 D66 0.93816 0.00000 -0.00008 0.00028 0.00020 0.93836 D67 -0.11580 -0.00000 0.00015 0.00003 0.00017 -0.11563 D68 2.98301 -0.00000 0.00013 0.00011 0.00024 2.98326 D69 0.00693 -0.00000 0.00003 -0.00005 -0.00002 0.00690 D70 -3.13510 -0.00000 0.00011 -0.00011 -0.00001 -3.13510 D71 3.13887 -0.00000 -0.00011 0.00004 -0.00007 3.13880 D72 -0.00316 -0.00000 -0.00003 -0.00002 -0.00005 -0.00321 D73 3.13516 0.00000 -0.00003 0.00005 0.00002 3.13518 D74 0.00272 0.00000 -0.00003 0.00006 0.00004 0.00275 D75 0.00297 0.00000 0.00010 -0.00003 0.00007 0.00303 D76 -3.12947 0.00000 0.00011 -0.00003 0.00008 -3.12939 D77 -3.14055 0.00000 0.00004 -0.00001 0.00004 -3.14052 D78 0.00154 0.00000 0.00005 -0.00003 0.00002 0.00156 D79 0.00146 0.00000 -0.00004 0.00006 0.00002 0.00148 D80 -3.13964 0.00000 -0.00003 0.00003 0.00001 -3.13963 D81 -0.00117 0.00000 -0.00010 0.00006 -0.00005 -0.00121 D82 -3.14022 -0.00000 0.00001 -0.00002 -0.00001 -3.14023 D83 3.13119 0.00000 -0.00011 0.00005 -0.00006 3.13113 D84 -0.00787 -0.00000 0.00000 -0.00002 -0.00002 -0.00789 D85 0.00175 0.00000 -0.00009 0.00008 -0.00001 0.00175 D86 -3.13626 -0.00000 -0.00025 -0.00001 -0.00026 -3.13652 D87 3.14094 0.00000 0.00001 0.00011 0.00012 3.14106 D88 0.00293 -0.00000 -0.00016 0.00002 -0.00014 0.00279 D89 -3.04093 -0.00001 -0.00309 -0.00019 -0.00328 -3.04421 D90 0.10170 -0.00001 -0.00322 -0.00009 -0.00331 0.09839 D91 0.10318 -0.00001 -0.00320 -0.00021 -0.00341 0.09977 D92 -3.03738 -0.00001 -0.00333 -0.00011 -0.00344 -3.04082 D93 -3.14148 0.00000 -0.00008 0.00007 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00004 -0.00003 0.00000 0.00059 D95 -0.00039 0.00000 -0.00009 0.00010 0.00000 -0.00038 D96 -3.14151 0.00000 0.00002 -0.00001 0.00001 -3.14149 D97 3.14135 -0.00000 0.00015 -0.00013 0.00002 3.14137 D98 -0.00072 -0.00000 0.00003 -0.00002 0.00001 -0.00071 D99 -0.00275 -0.00000 0.00004 -0.00006 -0.00002 -0.00277 D100 3.13836 0.00000 -0.00008 0.00005 -0.00002 3.13834 D101 -3.13648 -0.00000 -0.00023 0.00004 -0.00018 -3.13666 D102 0.01159 -0.00000 -0.00041 0.00004 -0.00037 0.01122 D103 0.00410 -0.00000 -0.00010 -0.00005 -0.00015 0.00394 D104 -3.13102 -0.00000 -0.00028 -0.00006 -0.00034 -3.13136 D105 3.13741 0.00000 0.00019 -0.00004 0.00015 3.13757 D106 -0.00284 0.00000 0.00017 -0.00005 0.00013 -0.00271 D107 -0.00317 0.00000 0.00006 0.00006 0.00012 -0.00305 D108 3.13976 0.00000 0.00004 0.00005 0.00010 3.13985 D109 -0.00227 0.00000 0.00007 0.00001 0.00008 -0.00219 D110 -3.14047 -0.00000 -0.00002 0.00000 -0.00002 -3.14049 D111 3.13296 0.00000 0.00025 0.00001 0.00026 3.13322 D112 -0.00524 0.00000 0.00016 0.00001 0.00016 -0.00507 D113 0.00044 -0.00000 0.00000 -0.00002 -0.00002 0.00042 D114 -3.13998 -0.00000 -0.00002 -0.00002 -0.00005 -3.14002 D115 3.14068 0.00000 0.00002 -0.00001 0.00001 3.14069 D116 0.00027 -0.00000 -0.00001 -0.00002 -0.00002 0.00025 D117 -0.00055 0.00000 -0.00000 0.00003 0.00003 -0.00052 D118 3.14145 0.00000 -0.00003 0.00002 -0.00001 3.14145 D119 3.13765 0.00000 0.00008 0.00004 0.00013 3.13778 D120 -0.00353 0.00000 0.00006 0.00003 0.00009 -0.00344 D121 0.00146 -0.00000 -0.00003 -0.00003 -0.00006 0.00140 D122 -3.14055 -0.00000 -0.00001 -0.00002 -0.00002 -3.14057 D123 -3.14131 -0.00000 -0.00001 -0.00002 -0.00003 -3.14134 D124 -0.00013 -0.00000 0.00002 -0.00001 0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012626 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-1.136002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750643 -1.697796 2.556587 2 9 0 -3.579776 -1.144306 1.751513 3 9 0 -7.060360 -1.207891 -1.394431 4 8 0 -0.920817 0.298287 -1.306629 5 7 0 -2.142987 2.082551 0.705137 6 7 0 1.562049 -1.011606 0.218221 7 7 0 -1.831023 2.806202 -0.404751 8 7 0 -3.453334 3.839897 0.770415 9 7 0 8.716221 0.913779 -1.614815 10 6 0 -1.589276 -0.201723 -0.159048 11 6 0 -0.887884 -1.552492 0.236334 12 6 0 -1.452260 0.829534 0.995166 13 6 0 -3.075155 -0.471750 -0.479516 14 6 0 -0.811273 -2.524456 -0.954580 15 6 0 0.483543 -1.366554 0.846291 16 6 0 -3.992299 -0.927193 0.468820 17 6 0 -3.577301 -0.277817 -1.770997 18 6 0 2.668783 -0.965384 1.046595 19 6 0 -5.326560 -1.181847 0.198125 20 6 0 -4.909972 -0.518560 -2.097415 21 6 0 -3.111449 2.717829 1.389454 22 6 0 2.414404 -1.305739 2.351967 23 6 0 -5.757889 -0.966857 -1.099999 24 6 0 3.973785 -0.569424 0.487254 25 6 0 -2.646236 3.845978 -0.321842 26 6 0 5.148809 -0.617785 1.257233 27 6 0 4.063136 -0.129987 -0.843987 28 6 0 6.369285 -0.237609 0.722672 29 6 0 5.279562 0.252155 -1.390354 30 6 0 6.443744 0.201859 -0.609252 31 6 0 7.698945 0.594969 -1.165025 32 1 0 -1.514403 -2.006453 1.005744 33 1 0 -0.395045 1.051987 1.141414 34 1 0 -1.863091 0.442705 1.924895 35 1 0 -0.177029 -2.121753 -1.743196 36 1 0 -1.805227 -2.712932 -1.363948 37 1 0 -0.392868 -3.477387 -0.624203 38 1 0 -1.099136 1.254285 -1.370425 39 1 0 -2.897640 0.063498 -2.539500 40 1 0 -5.996032 -1.532566 0.972061 41 1 0 -5.280910 -0.364231 -3.102339 42 1 0 -3.524490 2.339624 2.311612 43 1 0 3.091977 -1.345872 3.189651 44 1 0 -2.652917 4.625737 -1.068031 45 1 0 5.117344 -0.960469 2.283613 46 1 0 3.165943 -0.090171 -1.446449 47 1 0 7.265561 -0.281569 1.328495 48 1 0 5.332504 0.590120 -2.417760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439259 0.000000 3 F 8.767116 4.692065 0.000000 4 O 4.658601 4.301555 6.322205 0.000000 5 N 5.108032 3.684003 6.278197 2.953727 0.000000 6 N 2.568500 5.367212 8.774117 3.194623 4.851617 7 N 5.976665 4.828470 6.666212 2.816291 1.361192 8 N 7.178432 5.081419 6.570948 4.823977 2.193065 9 N 9.363299 12.913537 15.920131 9.661590 11.165599 10 C 3.884344 2.915612 5.698360 1.419081 2.504260 11 C 2.844197 3.115873 6.393560 2.409814 3.874093 12 C 3.698407 2.999071 6.427445 2.421346 1.459888 13 C 5.035657 2.384212 4.154616 2.432744 2.965939 14 C 3.930807 4.110031 6.401398 2.846721 5.074706 15 C 1.762435 4.168859 7.871244 3.062513 4.337616 16 C 5.239093 1.364777 3.600486 3.753401 3.540390 17 C 6.282947 3.627518 3.624713 2.757615 3.709425 18 C 2.548679 6.290740 10.033625 4.474344 5.706104 19 C 6.539185 2.337879 2.354353 4.885248 4.587864 20 C 7.422459 4.120101 2.365066 4.148004 4.719776 21 C 5.981279 3.907238 6.225367 4.233429 1.345283 22 C 1.721534 6.026342 10.189025 5.204029 5.912899 23 C 7.501059 3.592602 1.356915 5.004054 5.062107 24 C 3.992995 7.680177 11.211634 5.284701 6.670483 25 C 7.110385 5.483908 6.795332 4.066078 2.101814 26 C 4.711540 8.758409 12.507732 6.652288 7.795313 27 C 4.999455 8.135083 11.189148 5.023669 6.768388 28 C 6.088065 10.043128 13.630075 7.586226 8.822824 29 C 6.315993 9.503121 12.425998 6.201116 7.926895 30 C 6.785472 10.385390 13.600174 7.398134 8.888002 31 C 8.208902 11.778829 14.870777 8.626028 10.127884 32 H 2.762393 2.359075 6.095587 3.318319 4.147944 33 H 3.297973 3.916432 7.480908 2.614845 2.075500 34 H 3.436915 2.344286 6.383886 3.369196 2.062825 35 H 4.419100 4.974644 6.952484 2.569126 5.247428 36 H 4.788900 3.913529 5.466489 3.138934 5.233723 37 H 3.819946 4.609086 7.085147 3.873003 5.978543 38 H 5.249561 4.653312 6.449735 0.974576 2.466497 39 H 6.510163 4.509645 4.500651 2.341565 3.895349 40 H 6.932218 2.568382 2.615052 5.856814 5.290206 41 H 8.377438 5.202140 2.606752 4.761713 5.507284 42 H 5.885366 3.529099 6.230730 4.902840 2.134338 43 H 2.450810 6.827969 11.140143 6.246784 6.732885 44 H 8.044199 6.488628 7.318696 4.667325 3.141965 45 H 4.436919 8.715321 12.723432 7.136785 8.028945 46 H 4.943929 7.539422 10.287336 4.107561 6.126564 47 H 6.779238 10.887818 14.611790 8.619564 9.721029 48 H 7.139477 9.990986 12.564359 6.357971 8.237888 6 7 8 9 10 6 N 0.000000 7 N 5.145550 0.000000 8 N 6.999719 2.254204 0.000000 9 N 7.632123 10.783778 12.741647 0.000000 10 C 3.275530 3.027610 4.546790 10.467420 0.000000 11 C 2.508996 4.505409 5.995384 10.087025 1.572531 12 C 3.616560 2.451620 3.621753 10.498434 1.553857 13 C 4.720376 3.506910 4.505069 11.926657 1.543842 14 C 3.049072 5.455100 7.103596 10.150395 2.575509 15 C 1.297550 4.932972 6.527778 8.890104 2.581495 16 C 5.560639 4.401418 4.806931 13.009120 2.587478 17 C 5.559528 3.798327 4.840425 12.352124 2.560549 18 C 1.383184 6.048100 7.787638 6.869197 4.490859 19 C 6.890742 5.337300 5.390213 14.313563 3.880142 20 C 6.891467 4.837259 5.416861 13.709764 3.858066 21 C 6.092788 2.206009 1.326322 12.335884 3.638496 22 C 2.316440 6.521595 7.962991 7.770104 4.853195 23 C 7.437823 5.489956 5.649275 14.604852 4.341446 24 C 2.466652 6.773944 8.642013 5.395302 5.612536 25 C 6.449609 1.323851 1.358113 11.805719 4.186592 26 C 3.754928 7.950090 9.700762 4.829159 6.897880 27 C 2.856742 6.599640 8.652375 4.830613 5.694213 28 C 4.895207 8.819349 10.635421 3.506801 8.007335 29 C 4.243172 7.619382 9.685262 3.506958 6.993073 30 C 5.097857 8.677338 10.634424 2.584984 8.055742 31 C 6.492761 9.812638 11.774924 1.157066 9.376448 32 H 3.327833 5.025076 6.163979 10.957224 2.149278 33 H 2.990137 2.744071 4.154902 9.520036 2.165451 34 H 4.093817 3.318794 3.924616 11.165720 2.198426 35 H 2.846749 5.367669 7.252151 9.397917 2.861902 36 H 4.091005 5.601925 7.085995 11.131794 2.793669 37 H 3.257524 6.449802 8.053202 10.160668 3.518201 38 H 3.839266 1.968916 4.100102 9.824302 1.956433 39 H 5.352542 3.635553 5.052278 11.681600 2.729233 40 H 7.613427 6.169913 5.947212 15.136939 4.740258 41 H 7.633564 5.406509 6.001079 14.133850 4.724143 42 H 6.440955 3.234835 2.152016 12.933865 4.038274 43 H 3.358840 7.375322 8.694021 7.734406 5.868304 44 H 7.155419 2.103844 2.153624 11.972256 5.026127 45 H 4.112004 8.348348 9.939306 5.626940 7.177816 46 H 2.488502 5.868882 8.010915 5.642858 4.927673 47 H 5.856253 9.761471 11.497506 3.492326 8.979271 48 H 4.871370 7.763977 9.895274 3.492710 7.323922 11 12 13 14 15 11 C 0.000000 12 C 2.562888 0.000000 13 C 2.542558 2.549865 0.000000 14 C 1.539110 3.932127 3.092644 0.000000 15 C 1.512426 2.931263 3.901637 2.502083 0.000000 16 C 3.175286 3.132878 1.395680 3.833567 4.513168 17 C 3.589866 3.659737 1.399172 3.655794 4.952372 18 C 3.694739 4.495261 5.963682 4.306529 2.230769 19 C 4.454288 4.437468 2.456066 4.849653 5.849062 20 C 4.763674 4.830857 2.446700 4.704149 6.202781 21 C 4.950714 2.544411 3.696996 6.186021 5.468197 22 C 3.929617 4.620757 6.232823 4.777396 2.449282 23 C 5.083868 5.114213 2.797712 5.188089 6.550060 24 C 4.966408 5.626458 7.115598 5.366360 3.598070 25 C 5.704984 3.501289 4.341844 6.659570 6.191166 26 C 6.193349 6.762953 8.406617 6.637024 4.742808 27 C 5.263385 5.892603 7.155756 5.431904 4.147243 28 C 7.391342 7.898710 9.523524 7.720315 5.994310 29 C 6.628745 7.165299 8.435340 6.708036 5.533949 30 C 7.585877 8.081771 9.543585 7.758049 6.332655 31 C 8.961530 9.405637 10.848458 9.066362 7.743061 32 H 1.091145 2.836687 2.645233 2.146063 2.103969 33 H 2.800959 1.090219 3.483127 4.166219 2.590049 34 H 2.789817 1.087573 2.843681 4.266350 3.153331 35 H 2.178971 4.223143 3.566305 1.089197 2.777071 36 H 2.179230 4.270722 2.723570 1.091352 3.454903 37 H 2.165823 4.721677 4.031061 1.091920 2.717732 38 H 3.241034 2.429224 2.770842 3.812437 3.779880 39 H 3.788905 3.894842 2.135775 3.682717 4.994099 40 H 5.160898 5.121124 3.429859 5.619387 6.482922 41 H 5.644234 5.733513 3.428719 5.408983 7.058700 42 H 5.138777 2.882280 3.986994 6.456688 5.652189 43 H 4.960248 5.495294 7.229135 5.813697 3.506522 44 H 6.556464 4.484363 5.148690 7.384428 7.029193 45 H 6.372174 6.929929 8.659721 6.934007 4.868564 46 H 4.626408 5.304257 6.327074 4.688916 3.752476 47 H 8.323864 8.794661 10.499308 8.687820 6.885164 48 H 7.094238 7.598579 8.693278 7.041837 6.164009 16 17 18 19 20 16 C 0.000000 17 C 2.368690 0.000000 18 C 6.686201 6.886590 0.000000 19 C 1.385055 2.784711 8.043150 0.000000 20 C 2.755843 1.393025 8.217175 2.425489 0.000000 21 C 3.861301 4.379425 6.862557 4.640415 5.085976 22 C 6.688451 7.345473 1.372788 8.035975 8.605994 23 C 2.362219 2.383271 8.695784 1.384699 1.383754 24 C 7.974135 7.886928 1.474000 9.324970 9.252256 25 C 5.021971 4.469074 7.298716 5.721322 5.227461 26 C 9.180260 9.242875 2.513110 10.543871 10.603894 27 C 8.200551 7.697888 2.493273 9.505725 9.068558 28 C 10.387607 10.254490 3.785274 11.745617 11.629852 29 C 9.529680 8.880866 3.773234 10.819863 10.243072 30 C 10.552155 10.099558 4.284229 11.878828 11.473469 31 C 11.902588 11.326194 5.712136 13.216619 12.692284 32 H 2.755550 3.867042 4.310978 3.983060 4.834595 33 H 4.160501 4.514118 3.669580 5.495420 5.774183 34 H 2.920668 4.137304 4.826179 4.197204 5.136778 35 H 4.569056 3.868168 4.149550 5.582993 5.009636 36 H 3.366182 3.039032 5.374142 4.145368 3.872039 37 H 4.544677 4.657574 4.298306 5.503366 5.597253 38 H 4.063503 2.940935 4.996611 5.125056 4.265438 39 H 3.351080 1.081218 6.701025 3.865893 2.140960 40 H 2.152830 3.866397 8.683678 1.081747 3.410194 41 H 3.838050 2.163845 8.987360 3.400536 1.082259 42 H 3.779791 4.849895 7.133019 4.484979 5.433994 43 H 7.600340 8.380217 2.217331 8.935765 9.626458 44 H 5.915310 5.039196 8.003296 6.517633 5.711192 45 H 9.288712 9.617834 2.743300 10.652389 10.951518 46 H 7.457163 6.753657 2.688574 8.718886 8.113425 47 H 11.309079 11.277168 4.655904 12.674768 12.650558 48 H 9.878589 8.975312 4.638615 11.117479 10.307283 21 22 23 24 25 21 C 0.000000 22 C 6.902940 0.000000 23 C 5.174740 8.877910 0.000000 24 C 7.862604 2.539878 9.868273 0.000000 25 C 2.101828 7.700619 5.783710 7.998443 0.000000 26 C 8.909302 3.024681 11.163980 1.405663 9.120383 27 C 8.035732 3.783495 9.859941 1.404740 7.816432 28 C 9.953067 4.408694 12.285043 2.429803 9.952202 29 C 9.176925 4.963984 11.108359 2.430115 8.767871 30 C 10.081005 5.222763 12.267298 2.810320 9.797446 31 C 11.309135 6.626334 13.547322 4.238238 10.876709 32 H 5.001663 4.211750 4.849958 5.696849 6.106921 33 H 3.196154 3.862295 6.153028 4.705696 3.874966 34 H 2.649771 4.640734 5.128967 6.095928 4.152519 35 H 6.468839 4.914444 5.735285 4.961239 6.612946 36 H 6.227407 5.795990 4.329202 6.435725 6.694220 37 H 7.058768 4.631891 5.942440 5.362765 7.668166 38 H 3.715952 5.723188 5.168228 5.701878 3.195296 39 H 4.746353 7.349766 3.363751 7.535138 4.391852 40 H 5.153726 8.525903 2.161058 10.027958 6.467153 41 H 5.863604 9.479121 2.144769 9.928578 5.691970 42 H 1.078896 6.968555 5.249760 8.247118 3.158404 43 H 7.631309 1.078161 9.841996 2.946762 8.497822 44 H 3.144773 8.518012 6.396795 8.562814 1.079289 45 H 9.057728 2.725761 11.389450 2.165075 9.495447 46 H 7.438606 4.058371 8.973483 2.149767 7.109110 47 H 10.801965 5.062622 13.265650 3.409741 10.862964 48 H 9.503808 5.904225 11.276413 3.410244 8.868696 26 27 28 29 30 26 C 0.000000 27 C 2.414904 0.000000 28 C 1.385587 2.790040 0.000000 29 C 2.789913 1.387170 2.427395 0.000000 30 C 2.415044 2.415060 1.404527 1.402844 0.000000 31 C 3.720390 3.721254 2.454503 2.453917 1.427918 32 H 6.811023 6.168596 8.084644 7.549871 8.415281 33 H 5.791017 5.021381 6.898881 6.265042 7.110316 34 H 7.123001 6.566190 8.347465 7.876844 8.688119 35 H 6.295160 4.770190 7.244634 5.961067 7.107717 36 H 7.721324 6.432702 8.792260 7.680278 8.781292 37 H 6.513625 5.577578 7.618198 6.831760 7.763784 38 H 7.031788 5.370512 7.898361 6.456969 7.653889 39 H 8.923265 7.166910 9.828953 8.259707 9.539730 40 H 11.185957 10.317564 12.435440 11.657841 12.659258 41 H 11.307042 9.615936 12.262698 10.716081 12.000144 42 H 9.224104 8.580726 10.346673 9.776165 10.605054 43 H 2.914602 4.323398 4.249115 5.321247 5.297308 44 H 9.683403 8.232404 10.404752 9.064013 10.125730 45 H 1.082533 3.403371 2.127538 3.872313 3.388068 46 H 3.394117 1.081435 3.871462 2.141896 3.395609 47 H 2.144472 3.872748 1.082712 3.408987 2.159617 48 H 3.872770 2.146300 3.409159 1.082859 2.157847 31 32 33 34 35 31 C 0.000000 32 H 9.816589 0.000000 33 H 8.428595 3.259667 0.000000 34 H 10.050041 2.639090 1.772068 0.000000 35 H 8.351397 3.059172 4.294314 4.782692 0.000000 36 H 10.065340 2.489805 4.737095 4.558276 1.773231 37 H 9.074911 2.465403 4.861342 4.901691 1.771010 38 H 8.825141 4.055988 2.616486 3.478710 3.519499 39 H 10.698563 4.332066 4.559519 4.598360 3.579267 40 H 14.023051 4.506740 6.170871 4.678760 6.448299 41 H 13.158643 5.810320 6.624710 6.132350 5.566485 42 H 11.878397 4.963278 3.580614 2.551097 6.895712 43 H 6.629798 5.140482 4.701524 5.417685 5.968364 44 H 11.109345 7.041498 4.769834 5.203766 7.219037 45 H 4.580082 6.834260 5.978381 7.129099 6.752345 46 H 4.593117 5.620589 4.547768 6.077919 3.923117 47 H 2.678392 8.953611 7.778063 9.176739 8.259159 48 H 2.677576 8.083483 6.759131 8.405769 6.177721 36 37 38 39 40 36 H 0.000000 37 H 1.768155 0.000000 38 H 4.029567 4.841940 0.000000 39 H 3.206845 4.741320 2.453431 0.000000 40 H 4.940957 6.142136 6.101916 4.947577 0.000000 41 H 4.540790 6.302845 4.806907 2.485903 4.298506 42 H 6.480272 7.229362 4.540672 5.395088 4.785057 43 H 6.825447 5.588648 6.717182 8.407437 9.356520 44 H 7.393389 8.424098 3.724563 4.799910 7.298157 45 H 8.018592 6.719577 7.543325 9.410148 11.205115 46 H 5.621229 4.981412 4.472610 6.163231 9.584961 47 H 9.769338 8.525129 8.922509 10.879848 13.325235 48 H 7.935229 7.248541 6.550115 8.247873 12.013842 41 42 43 44 45 41 H 0.000000 42 H 6.301326 0.000000 43 H 10.519410 7.624399 0.000000 44 H 5.995376 4.172282 9.316210 0.000000 45 H 11.725513 9.250551 2.252011 10.139831 0.000000 46 H 8.611992 8.049150 4.803715 7.499474 4.298691 47 H 13.306128 11.147303 4.692062 11.322596 2.447037 48 H 10.678201 10.191862 6.341221 9.048476 4.955151 46 47 48 46 H 0.000000 47 H 4.954171 0.000000 48 H 2.469863 4.304762 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701819 0.0615945 0.0586404 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9778480470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.02D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000019 -0.000094 -0.000042 Rot= 1.000000 -0.000072 -0.000005 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3561 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1640 721. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82531414 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005311 0.000004330 -0.000052778 2 9 -0.000006576 0.000000949 -0.000009076 3 9 -0.000084359 -0.000012019 -0.000016361 4 8 -0.000002323 0.000006571 -0.000023568 5 7 -0.000033778 0.000061651 0.000086466 6 7 0.000010163 0.000004202 0.000018308 7 7 -0.000004905 0.000009845 -0.000019188 8 7 0.000016494 0.000011216 -0.000016002 9 7 -0.000041785 -0.000007810 0.000011597 10 6 0.000003300 -0.000054235 0.000055204 11 6 -0.000000570 0.000040679 -0.000013342 12 6 0.000002258 -0.000007062 -0.000035197 13 6 -0.000002538 0.000006360 -0.000054085 14 6 -0.000000364 -0.000007799 0.000007334 15 6 -0.000006197 -0.000006630 0.000032658 16 6 0.000023694 -0.000004722 0.000032409 17 6 0.000020500 0.000006024 0.000019820 18 6 0.000015101 0.000015855 -0.000011929 19 6 -0.000066598 -0.000004351 -0.000031532 20 6 -0.000057320 -0.000015409 -0.000003415 21 6 0.000023047 -0.000076199 -0.000020317 22 6 -0.000009419 -0.000014353 0.000014176 23 6 0.000143094 0.000021225 0.000041220 24 6 -0.000004498 -0.000008543 -0.000014222 25 6 0.000007854 0.000003647 -0.000007626 26 6 0.000004075 0.000016621 -0.000023514 27 6 -0.000008234 -0.000011496 0.000019513 28 6 -0.000034894 -0.000003639 -0.000019460 29 6 0.000013580 -0.000003091 0.000018908 30 6 -0.000001355 0.000002741 -0.000002028 31 6 0.000059954 0.000014427 -0.000020304 32 1 0.000008923 -0.000022672 0.000011972 33 1 -0.000000664 0.000007137 0.000003477 34 1 0.000002401 -0.000003877 0.000003001 35 1 -0.000003268 0.000000719 0.000003708 36 1 -0.000009928 0.000002312 -0.000008383 37 1 0.000000651 -0.000004996 -0.000010410 38 1 0.000010496 0.000021629 -0.000002325 39 1 0.000002993 0.000003533 0.000003747 40 1 0.000008601 -0.000000763 0.000003194 41 1 0.000006479 0.000003749 0.000005902 42 1 -0.000004348 -0.000000105 0.000012537 43 1 0.000007885 -0.000004416 -0.000003357 44 1 -0.000004631 0.000007986 0.000004978 45 1 -0.000000550 -0.000004577 0.000015595 46 1 -0.000000726 0.000002459 -0.000004595 47 1 0.000004146 -0.000000280 0.000001322 48 1 -0.000000553 0.000003177 -0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143094 RMS 0.000025453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086706 RMS 0.000011658 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.32D-07 DEPred=-1.14D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.14D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00251 0.00324 0.00412 0.00646 Eigenvalues --- 0.00803 0.00884 0.01220 0.01441 0.01492 Eigenvalues --- 0.01633 0.01749 0.01758 0.02016 0.02033 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02145 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02298 Eigenvalues --- 0.02361 0.02470 0.02488 0.02906 0.03086 Eigenvalues --- 0.03666 0.04677 0.04795 0.05132 0.05408 Eigenvalues --- 0.05496 0.05550 0.05654 0.05843 0.06184 Eigenvalues --- 0.07088 0.07813 0.08706 0.09437 0.12852 Eigenvalues --- 0.14822 0.15783 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16053 0.16071 0.16267 0.17290 Eigenvalues --- 0.17598 0.18941 0.19316 0.21951 0.22197 Eigenvalues --- 0.22595 0.23051 0.23569 0.23822 0.23966 Eigenvalues --- 0.24356 0.24444 0.24689 0.24915 0.24992 Eigenvalues --- 0.25005 0.25174 0.25454 0.25736 0.25944 Eigenvalues --- 0.26870 0.27009 0.28494 0.28588 0.29851 Eigenvalues --- 0.31031 0.31822 0.32173 0.33333 0.34576 Eigenvalues --- 0.34704 0.34787 0.34869 0.35025 0.35267 Eigenvalues --- 0.35314 0.35628 0.35641 0.35693 0.35777 Eigenvalues --- 0.35786 0.35826 0.35920 0.36120 0.36254 Eigenvalues --- 0.36378 0.38359 0.40992 0.41436 0.42027 Eigenvalues --- 0.42655 0.43422 0.44288 0.45163 0.45518 Eigenvalues --- 0.46397 0.46603 0.47007 0.47412 0.47472 Eigenvalues --- 0.47858 0.48288 0.48636 0.49049 0.50596 Eigenvalues --- 0.51689 0.52898 0.54111 0.58642 0.61644 Eigenvalues --- 0.62766 0.67557 1.34133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.12847603D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16366 -0.76555 -0.57478 0.17667 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229530 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33052 -0.00004 0.00024 -0.00015 0.00009 3.33061 R2 3.25323 -0.00000 -0.00011 0.00000 -0.00011 3.25312 R3 2.57905 -0.00001 0.00008 -0.00004 0.00004 2.57909 R4 2.56420 0.00009 -0.00016 0.00016 0.00000 2.56420 R5 2.68168 0.00004 -0.00017 0.00012 -0.00005 2.68163 R6 1.84168 0.00002 -0.00002 0.00003 0.00001 1.84169 R7 2.57228 0.00003 -0.00009 0.00005 -0.00004 2.57224 R8 2.75879 0.00002 0.00002 0.00003 0.00006 2.75884 R9 2.54222 -0.00006 0.00004 -0.00008 -0.00004 2.54218 R10 2.45201 0.00000 -0.00004 0.00002 -0.00002 2.45200 R11 2.61384 -0.00001 0.00009 -0.00002 0.00007 2.61391 R12 2.50172 -0.00001 -0.00005 0.00000 -0.00004 2.50167 R13 2.50639 0.00003 -0.00000 0.00004 0.00004 2.50643 R14 2.56646 -0.00001 0.00009 -0.00003 0.00006 2.56653 R15 2.18654 -0.00004 0.00004 -0.00002 0.00002 2.18655 R16 2.97165 -0.00001 -0.00004 -0.00003 -0.00007 2.97159 R17 2.93636 0.00000 0.00000 0.00000 0.00000 2.93637 R18 2.91744 0.00001 -0.00009 0.00003 -0.00006 2.91738 R19 2.90850 0.00001 -0.00005 0.00003 -0.00002 2.90848 R20 2.85807 0.00000 -0.00006 0.00002 -0.00004 2.85803 R21 2.06197 0.00001 -0.00002 0.00003 0.00001 2.06197 R22 2.06022 0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05521 0.00000 -0.00000 0.00001 0.00001 2.05522 R24 2.63745 0.00002 -0.00011 0.00004 -0.00007 2.63738 R25 2.64405 -0.00002 0.00008 -0.00004 0.00004 2.64410 R26 2.05828 -0.00001 0.00002 -0.00001 0.00001 2.05830 R27 2.06236 0.00001 0.00000 0.00001 0.00002 2.06237 R28 2.06343 0.00000 0.00002 -0.00000 0.00001 2.06344 R29 2.61737 0.00003 0.00002 0.00003 0.00005 2.61742 R30 2.63243 0.00002 -0.00007 0.00004 -0.00002 2.63241 R31 2.04321 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R32 2.59419 0.00001 -0.00003 0.00002 -0.00000 2.59419 R33 2.78546 -0.00001 -0.00005 -0.00000 -0.00005 2.78541 R34 2.61670 -0.00004 -0.00002 -0.00004 -0.00006 2.61664 R35 2.04420 -0.00000 0.00000 -0.00001 -0.00000 2.04420 R36 2.61492 -0.00002 0.00010 -0.00005 0.00005 2.61497 R37 2.04517 -0.00001 0.00001 -0.00001 -0.00001 2.04517 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03743 0.00000 -0.00002 0.00001 -0.00001 2.03742 R40 2.65632 -0.00001 0.00003 -0.00001 0.00002 2.65634 R41 2.65457 -0.00002 -0.00002 -0.00000 -0.00003 2.65454 R42 2.03956 0.00001 -0.00001 0.00001 -0.00000 2.03956 R43 2.61838 -0.00001 0.00006 -0.00003 0.00002 2.61840 R44 2.04569 0.00002 -0.00003 0.00003 -0.00000 2.04569 R45 2.62137 0.00001 0.00001 0.00001 0.00002 2.62139 R46 2.04362 0.00000 0.00001 -0.00000 0.00001 2.04363 R47 2.65417 -0.00001 -0.00003 0.00000 -0.00003 2.65415 R48 2.04603 0.00001 -0.00003 0.00002 -0.00001 2.04601 R49 2.65099 -0.00001 0.00002 -0.00001 0.00000 2.65099 R50 2.04631 0.00000 -0.00003 0.00001 -0.00002 2.04629 R51 2.69837 0.00002 -0.00002 0.00002 -0.00000 2.69837 A1 1.55912 0.00001 -0.00005 0.00004 -0.00001 1.55910 A2 1.88849 0.00002 -0.00000 0.00007 0.00007 1.88856 A3 2.10580 -0.00002 0.00005 -0.00004 0.00001 2.10581 A4 1.90573 0.00001 0.00001 0.00001 0.00001 1.90574 A5 2.27164 0.00001 -0.00006 0.00003 -0.00002 2.27162 A6 1.96526 0.00001 0.00002 0.00000 0.00002 1.96528 A7 1.79811 0.00000 0.00002 -0.00001 0.00002 1.79812 A8 1.79874 0.00002 -0.00005 0.00001 -0.00004 1.79869 A9 1.87118 0.00000 0.00004 0.00002 0.00005 1.87123 A10 1.90214 -0.00001 0.00010 0.00003 0.00013 1.90226 A11 1.92530 0.00000 -0.00001 -0.00001 -0.00001 1.92529 A12 1.92196 0.00001 -0.00010 0.00004 -0.00006 1.92190 A13 1.90841 -0.00000 0.00002 -0.00001 0.00001 1.90842 A14 1.93386 -0.00000 -0.00005 -0.00006 -0.00011 1.93375 A15 1.94992 -0.00002 -0.00001 -0.00001 -0.00002 1.94990 A16 1.98258 0.00000 -0.00002 0.00005 0.00003 1.98261 A17 1.85309 0.00002 -0.00003 0.00007 0.00003 1.85312 A18 1.92257 0.00002 -0.00003 0.00007 0.00004 1.92260 A19 1.88753 -0.00001 0.00001 -0.00008 -0.00007 1.88745 A20 1.86233 -0.00001 0.00011 -0.00011 -0.00001 1.86232 A21 1.96096 0.00002 -0.00003 0.00006 0.00003 1.96099 A22 1.88634 -0.00001 -0.00004 0.00000 -0.00004 1.88630 A23 1.87170 -0.00000 0.00005 -0.00005 0.00000 1.87170 A24 1.89713 0.00001 0.00010 0.00005 0.00014 1.89727 A25 1.94511 -0.00001 -0.00006 -0.00004 -0.00010 1.94501 A26 1.90098 0.00000 -0.00002 -0.00001 -0.00004 1.90094 A27 2.15135 -0.00001 0.00015 -0.00010 0.00004 2.15139 A28 2.10921 0.00001 -0.00006 0.00007 0.00000 2.10921 A29 2.02258 -0.00000 -0.00008 0.00004 -0.00005 2.02254 A30 1.93450 -0.00001 0.00007 -0.00001 0.00005 1.93455 A31 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93260 A32 1.91355 0.00001 -0.00000 0.00005 0.00005 1.91360 A33 1.89927 0.00000 -0.00002 -0.00002 -0.00004 1.89924 A34 1.89505 -0.00000 -0.00005 -0.00000 -0.00005 1.89500 A35 1.88784 -0.00000 -0.00001 -0.00000 -0.00001 1.88784 A36 1.97705 -0.00000 -0.00002 0.00000 -0.00002 1.97703 A37 2.10097 -0.00002 -0.00008 -0.00004 -0.00012 2.10084 A38 2.20448 0.00002 0.00011 0.00004 0.00015 2.20463 A39 2.08507 0.00001 -0.00002 0.00000 -0.00002 2.08505 A40 2.03266 -0.00000 -0.00006 0.00002 -0.00004 2.03262 A41 2.16546 -0.00000 0.00008 -0.00002 0.00005 2.16552 A42 2.13610 -0.00000 0.00002 -0.00002 0.00001 2.13611 A43 2.06488 -0.00000 0.00009 -0.00001 0.00008 2.06495 A44 2.08217 0.00001 -0.00011 0.00003 -0.00008 2.08209 A45 1.99646 -0.00001 -0.00006 -0.00001 -0.00006 1.99640 A46 2.08302 -0.00000 -0.00004 0.00001 -0.00002 2.08299 A47 2.20371 0.00001 0.00009 -0.00001 0.00009 2.20379 A48 2.04289 -0.00001 0.00005 -0.00005 -0.00000 2.04289 A49 2.11293 -0.00000 -0.00004 -0.00002 -0.00006 2.11287 A50 2.12737 0.00001 -0.00001 0.00007 0.00006 2.12743 A51 2.06384 -0.00000 0.00007 -0.00005 0.00003 2.06386 A52 2.11862 -0.00000 -0.00004 -0.00001 -0.00005 2.11857 A53 2.10073 0.00001 -0.00003 0.00006 0.00002 2.10075 A54 1.92586 -0.00001 0.00001 -0.00000 0.00001 1.92587 A55 2.14700 0.00001 -0.00010 0.00005 -0.00005 2.14695 A56 2.21031 0.00000 0.00009 -0.00005 0.00004 2.21035 A57 1.92684 -0.00001 0.00012 -0.00004 0.00008 1.92692 A58 2.10196 0.00001 -0.00019 0.00006 -0.00013 2.10183 A59 2.25438 -0.00000 0.00007 -0.00002 0.00005 2.25443 A60 2.06558 -0.00001 0.00009 -0.00005 0.00004 2.06562 A61 2.08211 -0.00001 0.00004 -0.00005 -0.00000 2.08211 A62 2.13550 0.00002 -0.00014 0.00010 -0.00004 2.13546 A63 2.12114 -0.00000 0.00013 -0.00004 0.00009 2.12123 A64 2.09435 0.00001 -0.00006 0.00004 -0.00002 2.09434 A65 2.06769 -0.00001 -0.00007 -0.00001 -0.00008 2.06762 A66 1.99632 -0.00002 0.00001 -0.00001 0.00000 1.99632 A67 2.12699 0.00002 -0.00000 0.00003 0.00003 2.12702 A68 2.15987 0.00000 -0.00001 -0.00003 -0.00003 2.15983 A69 2.11243 0.00000 0.00002 -0.00000 0.00002 2.11246 A70 2.10128 -0.00000 0.00009 -0.00000 0.00009 2.10137 A71 2.06945 -0.00000 -0.00011 0.00000 -0.00011 2.06935 A72 2.11206 0.00000 0.00007 -0.00001 0.00007 2.11213 A73 2.07910 0.00000 -0.00003 0.00003 0.00001 2.07910 A74 2.09203 -0.00000 -0.00005 -0.00003 -0.00007 2.09195 A75 2.09256 0.00001 0.00000 0.00003 0.00003 2.09259 A76 2.09688 -0.00001 -0.00003 -0.00003 -0.00005 2.09683 A77 2.09374 -0.00001 0.00002 -0.00000 0.00002 2.09377 A78 2.09271 0.00001 -0.00002 0.00002 -0.00001 2.09271 A79 2.09735 -0.00000 0.00002 -0.00003 -0.00000 2.09735 A80 2.09313 -0.00000 -0.00000 0.00001 0.00001 2.09313 A81 2.08891 -0.00002 -0.00001 -0.00003 -0.00004 2.08887 A82 2.09652 0.00001 0.00001 0.00003 0.00004 2.09656 A83 2.09775 0.00001 -0.00000 0.00000 0.00000 2.09775 A84 3.14115 0.00001 -0.00015 0.00019 0.00003 3.14118 A85 3.14117 -0.00000 0.00038 -0.00031 0.00007 3.14124 D1 0.00901 0.00000 0.00008 -0.00013 -0.00005 0.00895 D2 3.11313 0.00000 0.00019 -0.00020 -0.00000 3.11313 D3 -0.00572 -0.00000 -0.00004 0.00017 0.00013 -0.00559 D4 3.13288 0.00000 0.00023 0.00011 0.00034 3.13322 D5 -2.77844 0.00000 0.00047 0.00015 0.00062 -2.77782 D6 -0.69855 0.00001 0.00043 0.00022 0.00066 -0.69789 D7 1.42826 0.00000 0.00043 0.00016 0.00059 1.42885 D8 -3.14049 0.00000 0.00006 -0.00006 -0.00001 -3.14050 D9 -0.00372 0.00001 -0.00019 0.00025 0.00006 -0.00366 D10 -1.00496 -0.00001 0.00025 -0.00034 -0.00008 -1.00504 D11 1.08814 0.00000 0.00033 -0.00024 0.00008 1.08822 D12 3.13513 -0.00000 0.00031 -0.00029 0.00002 3.13515 D13 2.14258 -0.00001 0.00056 -0.00071 -0.00016 2.14243 D14 -2.04750 -0.00000 0.00063 -0.00062 0.00001 -2.04749 D15 -0.00051 -0.00001 0.00061 -0.00067 -0.00005 -0.00057 D16 0.00015 -0.00001 0.00028 -0.00039 -0.00011 0.00004 D17 -3.13682 -0.00000 -0.00002 -0.00003 -0.00005 -3.13687 D18 3.13633 -0.00000 0.00000 -0.00005 -0.00004 3.13628 D19 -0.00064 0.00001 -0.00030 0.00032 0.00002 -0.00063 D20 -0.00964 -0.00000 -0.00010 0.00005 -0.00004 -0.00969 D21 -3.11113 -0.00000 -0.00021 0.00012 -0.00009 -3.11122 D22 0.00519 0.00000 0.00007 0.00008 0.00015 0.00535 D23 -3.13429 -0.00000 -0.00006 -0.00006 -0.00012 -3.13441 D24 0.00620 -0.00000 0.00005 -0.00003 0.00002 0.00622 D25 -3.13849 -0.00000 0.00008 -0.00014 -0.00005 -3.13854 D26 0.00339 0.00001 -0.00023 0.00035 0.00012 0.00351 D27 3.14015 -0.00000 0.00008 -0.00003 0.00005 3.14020 D28 -0.00615 -0.00000 0.00011 -0.00020 -0.00008 -0.00623 D29 3.13860 -0.00000 0.00008 -0.00009 -0.00001 3.13859 D30 -0.92202 -0.00001 -0.00011 0.00000 -0.00011 -0.92213 D31 1.26595 0.00000 -0.00018 0.00013 -0.00006 1.26589 D32 -2.97604 0.00000 -0.00009 0.00006 -0.00003 -2.97607 D33 -2.98911 -0.00000 -0.00020 -0.00006 -0.00026 -2.98937 D34 -0.80114 0.00001 -0.00027 0.00006 -0.00021 -0.80135 D35 1.24006 0.00000 -0.00018 -0.00000 -0.00018 1.23988 D36 1.16532 -0.00001 -0.00008 -0.00000 -0.00009 1.16524 D37 -2.92989 0.00000 -0.00016 0.00012 -0.00004 -2.92993 D38 -0.88870 -0.00000 -0.00006 0.00005 -0.00001 -0.88870 D39 1.14160 -0.00000 -0.00047 0.00008 -0.00039 1.14121 D40 -0.94522 -0.00000 -0.00046 0.00002 -0.00045 -0.94567 D41 -3.04041 -0.00000 -0.00047 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-0.00049 0.00022 -0.00027 0.99935 D60 -3.12139 0.00000 -0.00059 0.00034 -0.00025 -3.12164 D61 1.05216 0.00001 -0.00061 0.00039 -0.00023 1.05194 D62 -1.02956 0.00000 -0.00061 0.00036 -0.00024 -1.02980 D63 1.92017 0.00001 0.00027 0.00011 0.00038 1.92055 D64 -1.26413 0.00001 0.00040 0.00004 0.00043 -1.26370 D65 -2.16052 0.00000 0.00021 0.00019 0.00040 -2.16012 D66 0.93836 0.00000 0.00033 0.00012 0.00045 0.93881 D67 -0.11563 -0.00000 0.00026 0.00007 0.00033 -0.11530 D68 2.98326 -0.00000 0.00038 -0.00000 0.00038 2.98364 D69 0.00690 0.00000 -0.00003 -0.00003 -0.00006 0.00685 D70 -3.13510 -0.00000 -0.00001 -0.00006 -0.00008 -3.13518 D71 3.13880 0.00000 -0.00008 0.00006 -0.00002 3.13878 D72 -0.00321 -0.00000 -0.00007 0.00003 -0.00004 -0.00325 D73 3.13518 0.00000 0.00003 0.00004 0.00007 3.13525 D74 0.00275 0.00000 0.00005 0.00003 0.00008 0.00283 D75 0.00303 -0.00000 0.00009 -0.00005 0.00003 0.00307 D76 -3.12939 -0.00000 0.00010 -0.00006 0.00004 -3.12935 D77 -3.14052 -0.00000 0.00004 -0.00004 0.00001 -3.14051 D78 0.00156 -0.00000 0.00003 -0.00003 -0.00001 0.00156 D79 0.00148 0.00000 0.00003 -0.00001 0.00002 0.00150 D80 -3.13963 0.00000 0.00001 -0.00000 0.00001 -3.13962 D81 -0.00121 0.00000 -0.00006 0.00005 -0.00001 -0.00122 D82 -3.14023 -0.00000 -0.00002 0.00001 -0.00001 -3.14024 D83 3.13113 0.00000 -0.00008 0.00006 -0.00002 3.13111 D84 -0.00789 -0.00000 -0.00004 0.00002 -0.00002 -0.00791 D85 0.00175 -0.00000 -0.00001 -0.00018 -0.00019 0.00156 D86 -3.13652 -0.00000 -0.00030 -0.00012 -0.00042 -3.13694 D87 3.14106 0.00000 0.00014 -0.00003 0.00011 3.14117 D88 0.00279 -0.00000 -0.00016 0.00003 -0.00013 0.00267 D89 -3.04421 -0.00001 -0.00397 -0.00017 -0.00414 -3.04834 D90 0.09839 -0.00001 -0.00400 -0.00016 -0.00416 0.09423 D91 0.09977 -0.00001 -0.00412 -0.00033 -0.00444 0.09533 D92 -3.04082 -0.00001 -0.00415 -0.00032 -0.00447 -3.04529 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14148 D94 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D95 -0.00038 0.00000 0.00001 0.00001 0.00002 -0.00036 D96 -3.14149 -0.00000 0.00002 -0.00000 0.00001 -3.14148 D97 3.14137 -0.00000 0.00002 -0.00003 -0.00001 3.14136 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00000 -0.00071 D99 -0.00277 -0.00000 -0.00003 0.00001 -0.00001 -0.00278 D100 3.13834 0.00000 -0.00003 0.00002 -0.00000 3.13833 D101 -3.13666 -0.00000 -0.00022 -0.00001 -0.00023 -3.13689 D102 0.01122 -0.00000 -0.00044 -0.00001 -0.00046 0.01077 D103 0.00394 -0.00000 -0.00019 -0.00002 -0.00021 0.00374 D104 -3.13136 -0.00000 -0.00041 -0.00002 -0.00043 -3.13179 D105 3.13757 0.00000 0.00018 0.00001 0.00020 3.13776 D106 -0.00271 -0.00000 0.00015 -0.00001 0.00014 -0.00257 D107 -0.00305 0.00000 0.00015 0.00002 0.00017 -0.00288 D108 3.13985 0.00000 0.00012 -0.00000 0.00012 3.13997 D109 -0.00219 0.00000 0.00010 0.00001 0.00011 -0.00208 D110 -3.14049 -0.00000 -0.00002 -0.00001 -0.00003 -3.14052 D111 3.13322 0.00000 0.00032 0.00001 0.00033 3.13355 D112 -0.00507 0.00000 0.00020 -0.00001 0.00019 -0.00488 D113 0.00042 -0.00000 -0.00003 -0.00001 -0.00004 0.00038 D114 -3.14002 -0.00000 -0.00006 -0.00001 -0.00007 -3.14009 D115 3.14069 0.00000 0.00000 0.00001 0.00001 3.14071 D116 0.00025 0.00000 -0.00003 0.00001 -0.00002 0.00023 D117 -0.00052 0.00000 0.00003 0.00000 0.00003 -0.00049 D118 3.14145 -0.00000 -0.00003 0.00001 -0.00002 3.14142 D119 3.13778 0.00000 0.00015 0.00002 0.00017 3.13795 D120 -0.00344 0.00000 0.00010 0.00002 0.00012 -0.00332 D121 0.00140 -0.00000 -0.00007 0.00000 -0.00006 0.00133 D122 -3.14057 0.00000 -0.00001 -0.00000 -0.00001 -3.14058 D123 -3.14134 -0.00000 -0.00003 -0.00000 -0.00003 -3.14137 D124 -0.00012 0.00000 0.00002 -0.00001 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015137 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-1.059548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750664 -1.699316 2.555858 2 9 0 -3.579615 -1.145328 1.751135 3 9 0 -7.060582 -1.207048 -1.394448 4 8 0 -0.920927 0.298572 -1.306567 5 7 0 -2.142689 2.082354 0.705794 6 7 0 1.561989 -1.011546 0.217908 7 7 0 -1.830215 2.806402 -0.403666 8 7 0 -3.452660 3.839977 0.771444 9 7 0 8.716097 0.914026 -1.615017 10 6 0 -1.589300 -0.201776 -0.159114 11 6 0 -0.887964 -1.552653 0.235857 12 6 0 -1.452333 0.829027 0.995512 13 6 0 -3.075181 -0.471626 -0.479561 14 6 0 -0.811602 -2.524321 -0.955302 15 6 0 0.483512 -1.366990 0.845730 16 6 0 -3.992254 -0.927509 0.468576 17 6 0 -3.577477 -0.277015 -1.770907 18 6 0 2.668742 -0.965701 1.046340 19 6 0 -5.326590 -1.181944 0.197919 20 6 0 -4.910189 -0.517506 -2.097291 21 6 0 -3.111259 2.717494 1.390044 22 6 0 2.414348 -1.307071 2.351442 23 6 0 -5.758063 -0.966270 -1.100009 24 6 0 3.973697 -0.569406 0.487193 25 6 0 -2.645200 3.846317 -0.320587 26 6 0 5.148028 -0.613393 1.258514 27 6 0 4.063787 -0.134065 -0.845329 28 6 0 6.368490 -0.233168 0.723924 29 6 0 5.280192 0.248121 -1.391739 30 6 0 6.443678 0.202058 -0.609337 31 6 0 7.698846 0.595221 -1.165143 32 1 0 -1.514434 -2.006814 1.005193 33 1 0 -0.395134 1.051228 1.142269 34 1 0 -1.863564 0.441883 1.924938 35 1 0 -0.177631 -2.121414 -1.744043 36 1 0 -1.805665 -2.712781 -1.364435 37 1 0 -0.393008 -3.477313 -0.625317 38 1 0 -1.098733 1.254706 -1.369791 39 1 0 -2.897946 0.064630 -2.539376 40 1 0 -5.995934 -1.533027 0.971801 41 1 0 -5.281183 -0.362626 -3.102107 42 1 0 -3.524677 2.338898 2.311874 43 1 0 3.091903 -1.348048 3.189093 44 1 0 -2.651447 4.626431 -1.066406 45 1 0 5.116106 -0.952458 2.286081 46 1 0 3.167167 -0.097500 -1.448858 47 1 0 7.264165 -0.273729 1.330858 48 1 0 5.333644 0.582831 -2.420172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439122 0.000000 3 F 8.767144 4.692082 0.000000 4 O 4.658766 4.301513 6.322181 0.000000 5 N 5.108352 3.684485 6.278284 2.953671 0.000000 6 N 2.568518 5.367008 8.774203 3.194574 4.851276 7 N 5.976723 4.829052 6.666796 2.816247 1.361171 8 N 7.178846 5.082242 6.571198 4.823832 2.193074 9 N 9.363433 12.913422 15.920150 9.661581 11.165320 10 C 3.884473 2.915596 5.698381 1.419055 2.504307 11 C 2.844120 3.115601 6.393633 2.409811 3.874074 12 C 3.698701 2.999062 6.427283 2.421434 1.459917 13 C 5.035681 2.384184 4.154670 2.432685 2.966045 14 C 3.930592 4.109541 6.401391 2.846763 5.074691 15 C 1.762484 4.168681 7.871298 3.062503 4.337567 16 C 5.239056 1.364798 3.600505 3.753326 3.540683 17 C 6.283044 3.627500 3.624735 2.757566 3.709351 18 C 2.548698 6.290547 10.033715 4.474403 5.705829 19 C 6.539157 2.337893 2.354356 4.885210 4.588116 20 C 7.422515 4.120070 2.365089 4.147944 4.719705 21 C 5.981788 3.907831 6.225156 4.233255 1.345262 22 C 1.721478 6.026120 10.189013 5.204150 5.912947 23 C 7.501084 3.592593 1.356917 5.004036 5.062209 24 C 3.992996 7.679959 11.211711 5.284723 6.670067 25 C 7.110546 5.484677 6.795975 4.065928 2.101794 26 C 4.711596 8.757704 12.507629 6.651581 7.792759 27 C 4.999487 8.135471 11.189478 5.024668 6.770439 28 C 6.088147 10.042509 13.629964 7.585594 8.820552 29 C 6.316063 9.503449 12.426271 6.201909 7.928632 30 C 6.785579 10.385263 13.600258 7.398166 8.887676 31 C 8.209018 11.778704 14.870826 8.626035 10.127575 32 H 2.762207 2.358721 6.095708 3.318326 4.147968 33 H 3.297966 3.916185 7.480839 2.615291 2.075495 34 H 3.437584 2.343988 6.383282 3.369232 2.062855 35 H 4.419168 4.974185 6.952215 2.569086 5.247363 36 H 4.788594 3.912874 5.466469 3.139165 5.233809 37 H 3.819572 4.608703 7.085351 3.872997 5.978556 38 H 5.249499 4.653507 6.450154 0.974580 2.466353 39 H 6.510397 4.509674 4.500618 2.341613 3.895221 40 H 6.932061 2.568320 2.615124 5.856741 5.290485 41 H 8.377499 5.202107 2.606801 4.761615 5.507102 42 H 5.886021 3.529487 6.230022 4.902607 2.134291 43 H 2.450669 6.827736 11.140094 6.247009 6.733156 44 H 8.044267 6.489472 7.319670 4.667199 3.141951 45 H 4.437078 8.714295 12.723319 7.135682 8.024805 46 H 4.943992 7.540357 10.287901 4.109700 6.130975 47 H 6.779279 10.886868 14.611528 8.618542 9.717548 48 H 7.139522 9.991623 12.564737 6.359291 8.241103 6 7 8 9 10 6 N 0.000000 7 N 5.144913 0.000000 8 N 6.999313 2.254216 0.000000 9 N 7.632084 10.783003 12.741077 0.000000 10 C 3.275437 3.027703 4.546847 10.467371 0.000000 11 C 2.509061 4.505351 5.995413 10.087033 1.572495 12 C 3.616422 2.451634 3.621786 10.498526 1.553858 13 C 4.720310 3.507303 4.505266 11.926589 1.543810 14 C 3.049400 5.455134 7.103600 10.150590 2.575450 15 C 1.297541 4.932700 6.527747 8.890093 2.581469 16 C 5.560531 4.401967 4.807474 13.009027 2.587445 17 C 5.559589 3.798649 4.840325 12.352118 2.560544 18 C 1.383223 6.047471 7.787277 6.869257 4.490838 19 C 6.890715 5.337925 5.390754 14.313521 3.880147 20 C 6.891539 4.837662 5.416797 13.709760 3.858047 21 C 6.092527 2.205986 1.326344 12.335689 3.638459 22 C 2.316423 6.521319 7.963057 7.770335 4.853222 23 C 7.437884 5.490532 5.649533 14.604864 4.341466 24 C 2.466645 6.773117 8.641426 5.395388 5.612468 25 C 6.448972 1.323829 1.358147 11.804785 4.186652 26 C 3.755138 7.946932 9.697504 4.829214 6.897150 27 C 2.856474 6.601567 8.654707 4.830621 5.694986 28 C 4.895343 8.816418 10.632392 3.506845 8.006694 29 C 4.242966 7.620957 9.687285 3.506954 6.993689 30 C 5.097849 8.676533 10.633839 2.584991 8.055713 31 C 6.492730 9.811839 11.774332 1.157075 9.376404 32 H 3.327875 5.025102 6.164116 10.957215 2.149274 33 H 2.989951 2.744087 4.154889 9.520292 2.165560 34 H 4.093998 3.318804 3.924642 11.166173 2.198361 35 H 2.847339 5.367590 7.252012 9.398347 2.861786 36 H 4.091345 5.602238 7.086128 11.132115 2.793700 37 H 3.257767 6.449789 8.053269 10.160667 3.518181 38 H 3.838766 1.968813 4.099937 9.823802 1.956460 39 H 5.352736 3.635742 5.051978 11.681690 2.729318 40 H 7.613310 6.170556 5.947903 15.136827 4.740213 41 H 7.633649 5.406801 6.000814 14.133828 4.724096 42 H 6.440833 3.234798 2.152057 12.933958 4.038129 43 H 3.358841 7.375272 8.694363 7.734857 5.868398 44 H 7.154669 2.103842 2.153636 11.970964 5.026223 45 H 4.112491 8.343570 9.934049 5.626923 7.176696 46 H 2.488009 5.873577 8.015958 5.642819 4.929330 47 H 5.856437 9.757231 11.492862 3.492427 8.978254 48 H 4.871026 7.767332 9.899220 3.492700 7.324967 11 12 13 14 15 11 C 0.000000 12 C 2.562808 0.000000 13 C 2.542510 2.549740 0.000000 14 C 1.539100 3.932067 3.092520 0.000000 15 C 1.512403 2.931283 3.901586 2.502089 0.000000 16 C 3.175150 3.132775 1.395642 3.833248 4.513078 17 C 3.589962 3.659596 1.399196 3.655908 4.952420 18 C 3.694802 4.495208 5.963652 4.306816 2.230809 19 C 4.454241 4.437344 2.456089 4.849435 5.849033 20 C 4.763759 4.830668 2.446714 4.704239 6.202822 21 C 4.950691 2.544406 3.696919 6.185927 5.468242 22 C 3.929539 4.620896 6.232775 4.777343 2.449263 23 C 5.083920 5.114060 2.797764 5.188058 6.550095 24 C 4.966457 5.626349 7.115537 5.366709 3.598066 25 C 5.704943 3.501298 4.342210 6.659577 6.190937 26 C 6.193645 6.761250 8.406079 6.638509 4.742995 27 C 5.263193 5.894389 7.156299 5.430915 4.147066 28 C 7.391575 7.897296 9.523034 7.721586 5.994444 29 C 6.628575 7.166820 8.435779 6.707224 5.533804 30 C 7.585931 8.081808 9.543552 7.758345 6.332670 31 C 8.961555 9.405699 10.848403 9.066603 7.743057 32 H 1.091148 2.836537 2.645228 2.146002 2.103946 33 H 2.800832 1.090221 3.483113 4.166269 2.589929 34 H 2.789797 1.087577 2.843261 4.266236 3.153645 35 H 2.179006 4.223166 3.566022 1.089204 2.777263 36 H 2.179221 4.270667 2.723499 1.091361 3.454897 37 H 2.165852 4.721633 4.031061 1.091927 2.717669 38 H 3.240956 2.429176 2.771116 3.812518 3.779593 39 H 3.789135 3.894809 2.135842 3.683041 4.994270 40 H 5.160751 5.120954 3.429842 5.619047 6.482799 41 H 5.644336 5.733290 3.428713 5.409145 7.058744 42 H 5.138703 2.882209 3.986628 6.456478 5.652324 43 H 4.960123 5.495592 7.229113 5.813517 3.506482 44 H 6.556435 4.484380 5.149187 7.384486 7.028893 45 H 6.372795 6.927023 8.658936 6.936500 4.869022 46 H 4.625995 5.307842 6.328225 4.686540 3.752166 47 H 8.324175 8.792376 10.498518 8.689632 6.885334 48 H 7.093884 7.601118 8.694032 7.040190 6.163741 16 17 18 19 20 16 C 0.000000 17 C 2.368643 0.000000 18 C 6.686116 6.886684 0.000000 19 C 1.385079 2.784703 8.043129 0.000000 20 C 2.755791 1.393013 8.217268 2.425460 0.000000 21 C 3.861515 4.379047 6.862396 4.640524 5.085556 22 C 6.688333 7.345525 1.372786 8.035885 8.606014 23 C 2.362212 2.383303 8.695854 1.384667 1.383781 24 C 7.974018 7.886998 1.473975 9.324925 9.252334 25 C 5.022623 4.469276 7.298081 5.722072 5.227791 26 C 9.179729 9.242563 2.513164 10.543516 10.603695 27 C 8.200958 7.698445 2.493227 9.506083 9.068996 28 C 10.387123 10.254187 3.785325 11.745286 11.629648 29 C 9.530012 8.881319 3.773230 10.820163 10.243429 30 C 10.552085 10.099619 4.284281 11.878819 11.473538 31 C 11.902502 11.326217 5.712187 13.216589 12.692313 32 H 2.755440 3.867180 4.310982 3.983044 4.834729 33 H 4.160353 4.514214 3.669406 5.495281 5.774202 34 H 2.920196 4.136856 4.826492 4.196660 5.136213 35 H 4.568637 3.868007 4.150151 5.582616 5.009432 36 H 3.365754 3.039324 5.374425 4.145036 3.872258 37 H 4.544522 4.657803 4.298482 5.503332 5.597507 38 H 4.063757 2.941298 4.996175 5.125403 4.265817 39 H 3.351064 1.081217 6.701266 3.865882 2.140898 40 H 2.152817 3.866387 8.683549 1.081746 3.410198 41 H 3.837996 2.163801 8.987470 3.400517 1.082256 42 H 3.779654 4.849215 7.133049 4.484643 5.433178 43 H 7.600221 8.380295 2.217351 8.935645 9.626481 44 H 5.916096 5.039607 8.002503 6.518599 5.711806 45 H 9.287959 9.617368 2.743487 10.651901 10.951243 46 H 7.458069 6.754714 2.688534 8.719622 8.114219 47 H 11.308313 11.276620 4.655930 12.674207 12.650160 48 H 9.879189 8.976021 4.638573 11.117977 10.307818 21 22 23 24 25 21 C 0.000000 22 C 6.903169 0.000000 23 C 5.174558 8.877892 0.000000 24 C 7.862281 2.539910 9.868327 0.000000 25 C 2.101835 7.700401 5.784324 7.997557 0.000000 26 C 8.906623 3.024679 11.163779 1.405676 9.116851 27 C 8.038008 3.783640 9.860333 1.404725 7.818524 28 C 9.950667 4.408777 12.284847 2.429842 9.948860 29 C 9.178920 4.964180 11.108687 2.430157 8.769619 30 C 10.080763 5.222947 12.267365 2.810399 9.796515 31 C 11.308908 6.626537 13.547358 4.238314 10.875762 32 H 5.001704 4.211574 4.850052 5.696845 6.107001 33 H 3.196118 3.862235 6.152977 4.705556 3.874954 34 H 2.649766 4.641258 5.128384 6.096182 4.152530 35 H 6.468671 4.914724 5.735012 4.961922 6.612786 36 H 6.227328 5.795884 4.329165 6.436118 6.694490 37 H 7.058767 4.631662 5.942600 5.362995 7.668167 38 H 3.715736 5.722937 5.168644 5.701344 3.195127 39 H 4.745896 7.349975 3.363748 7.535356 4.391817 40 H 5.153950 8.525685 2.161064 10.027809 6.468000 41 H 5.863030 9.479154 2.144807 9.928677 5.692140 42 H 1.078897 6.968979 5.249104 8.247018 3.158424 43 H 7.631804 1.078156 9.841954 2.946881 8.497861 44 H 3.144776 8.517653 6.397695 8.561713 1.079289 45 H 9.053230 2.725714 11.389177 2.165139 9.490039 46 H 7.443265 4.058581 8.974196 2.149763 7.114092 47 H 10.798165 5.062619 13.265262 3.409747 10.858065 48 H 9.507414 5.904432 11.276902 3.410261 8.872460 26 27 28 29 30 26 C 0.000000 27 C 2.414847 0.000000 28 C 1.385599 2.789987 0.000000 29 C 2.789896 1.387181 2.427358 0.000000 30 C 2.415065 2.415068 1.404514 1.402846 0.000000 31 C 3.720422 3.721262 2.454517 2.453918 1.427916 32 H 6.811327 6.168320 8.084888 7.549632 8.415305 33 H 5.788878 5.023688 6.897194 6.267016 7.110454 34 H 7.121808 6.568074 8.346547 7.878524 8.688518 35 H 6.296993 4.769368 7.246243 5.960423 7.108292 36 H 7.722767 6.431930 8.793551 7.679652 8.781693 37 H 6.515668 5.575727 7.619894 6.830187 7.763910 38 H 7.029922 5.371719 7.896634 6.457892 7.653387 39 H 8.923081 7.167636 9.828766 8.260307 9.539910 40 H 11.185518 10.317802 12.435033 11.658037 12.659165 41 H 11.306915 9.616327 12.262551 10.716389 12.000214 42 H 9.221789 8.583022 10.344654 9.778231 10.605077 43 H 2.914533 4.323757 4.249239 5.321691 5.297669 44 H 9.679505 8.234414 10.400974 9.065668 10.124490 45 H 1.082533 3.403361 2.127481 3.872296 3.388037 46 H 3.394086 1.081440 3.871415 2.141866 3.395594 47 H 2.144445 3.872688 1.082704 3.408961 2.159613 48 H 3.872743 2.146301 3.409121 1.082849 2.157844 31 32 33 34 35 31 C 0.000000 32 H 9.816591 0.000000 33 H 8.428796 3.259332 0.000000 34 H 10.050463 2.638928 1.772050 0.000000 35 H 8.351893 3.059162 4.294620 4.782707 0.000000 36 H 10.065700 2.489647 4.737186 4.557986 1.773221 37 H 9.074968 2.465466 4.861280 4.901676 1.770988 38 H 8.824636 4.055967 2.616658 3.478633 3.519472 39 H 10.698693 4.332315 4.559820 4.598083 3.579309 40 H 14.022944 4.506599 6.170607 4.678164 6.447841 41 H 13.158664 5.810479 6.624741 6.131764 5.566319 42 H 11.878448 4.963235 3.580518 2.551016 6.895474 43 H 6.630203 5.140207 4.701642 5.418358 5.968566 44 H 11.108059 7.041610 4.769830 5.203782 7.218890 45 H 4.580044 6.834939 5.974682 7.126739 6.755147 46 H 4.593089 5.620074 4.552308 6.081258 3.920592 47 H 2.678440 8.953962 7.775342 9.174992 8.261313 48 H 2.677579 8.083041 6.762342 8.408309 6.176103 36 37 38 39 40 36 H 0.000000 37 H 1.768164 0.000000 38 H 4.029980 4.841931 0.000000 39 H 3.207425 4.741698 2.453850 0.000000 40 H 4.940463 6.141971 6.102220 4.947566 0.000000 41 H 4.541140 6.303175 4.807241 2.485766 4.298539 42 H 6.479947 7.229298 4.540411 5.394415 4.784841 43 H 6.825195 5.588211 6.717082 8.407694 9.356248 44 H 7.393795 8.424119 3.724445 4.800045 7.299233 45 H 8.020967 6.723203 7.540636 9.409810 11.204545 46 H 5.619243 4.977570 4.475781 6.164504 9.585549 47 H 9.771152 8.527712 8.920072 10.879416 13.324601 48 H 7.933812 7.245745 6.552113 8.248746 12.014228 41 42 43 44 45 41 H 0.000000 42 H 6.300376 0.000000 43 H 10.519450 7.625104 0.000000 44 H 5.995855 4.172304 9.316102 0.000000 45 H 11.725361 9.246449 2.251515 10.134005 0.000000 46 H 8.612673 8.053566 4.804178 7.504537 4.298731 47 H 13.305820 11.143937 4.692011 11.317147 2.446892 48 H 10.678645 10.195385 6.341731 9.052351 4.955124 46 47 48 46 H 0.000000 47 H 4.954117 0.000000 48 H 2.469802 4.304746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701608 0.0615951 0.0586424 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9695767364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000049 -0.000107 -0.000022 Rot= 1.000000 -0.000085 -0.000008 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1283 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3202 623. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82531433 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022623 -0.000002335 -0.000068257 2 9 -0.000014358 0.000001139 -0.000014870 3 9 -0.000080713 -0.000012192 -0.000014398 4 8 0.000013140 0.000012813 -0.000024885 5 7 -0.000030528 0.000025964 0.000087958 6 7 0.000013647 0.000000789 0.000025542 7 7 0.000012638 0.000005838 -0.000032630 8 7 0.000028887 -0.000017732 -0.000033157 9 7 -0.000059073 -0.000011586 0.000020895 10 6 -0.000002229 -0.000041371 0.000072384 11 6 -0.000001698 0.000028020 -0.000023919 12 6 0.000001533 0.000010367 -0.000033368 13 6 -0.000015366 0.000010288 -0.000092117 14 6 0.000004611 -0.000019116 -0.000009168 15 6 0.000005542 -0.000006180 0.000059648 16 6 0.000004971 -0.000013379 0.000058984 17 6 0.000019073 0.000004499 0.000022793 18 6 -0.000014577 0.000003826 -0.000022034 19 6 -0.000046652 -0.000006563 -0.000010293 20 6 -0.000067785 -0.000020565 0.000005208 21 6 0.000016319 -0.000050360 -0.000010039 22 6 0.000007660 -0.000003713 0.000028105 23 6 0.000148607 0.000031066 0.000012500 24 6 0.000016806 -0.000005096 -0.000010380 25 6 -0.000013517 0.000026850 0.000016967 26 6 0.000014147 0.000017686 -0.000023422 27 6 -0.000009309 0.000000763 -0.000013098 28 6 -0.000048602 -0.000010778 -0.000004616 29 6 0.000012139 -0.000008636 0.000035390 30 6 -0.000007675 0.000006620 -0.000013169 31 6 0.000076692 0.000016310 -0.000028926 32 1 0.000012478 -0.000017702 0.000012047 33 1 -0.000000277 0.000003400 -0.000005274 34 1 0.000004191 0.000001207 0.000001375 35 1 -0.000003596 0.000003998 0.000007837 36 1 -0.000005197 0.000002926 -0.000005637 37 1 -0.000003365 -0.000001125 -0.000007594 38 1 0.000005513 0.000017273 -0.000002189 39 1 0.000010883 0.000005811 0.000010404 40 1 0.000005205 -0.000000770 0.000001022 41 1 0.000001787 0.000002529 0.000005265 42 1 -0.000006353 0.000005573 0.000012955 43 1 0.000013658 -0.000002276 -0.000007514 44 1 -0.000003889 0.000006188 0.000003262 45 1 -0.000002255 -0.000005640 0.000016456 46 1 0.000001916 -0.000000200 0.000001495 47 1 0.000008901 0.000000197 0.000002530 48 1 -0.000001308 0.000005372 -0.000010068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148607 RMS 0.000027650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082809 RMS 0.000012849 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.83D-07 DEPred=-1.06D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 8.96D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00259 0.00319 0.00367 0.00643 Eigenvalues --- 0.00804 0.00889 0.01223 0.01452 0.01495 Eigenvalues --- 0.01625 0.01758 0.01763 0.02020 0.02036 Eigenvalues --- 0.02050 0.02110 0.02115 0.02140 0.02151 Eigenvalues --- 0.02153 0.02156 0.02162 0.02187 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02296 Eigenvalues --- 0.02362 0.02470 0.02484 0.02904 0.03261 Eigenvalues --- 0.03685 0.04635 0.04779 0.05123 0.05419 Eigenvalues --- 0.05492 0.05603 0.05687 0.05858 0.06221 Eigenvalues --- 0.07074 0.07821 0.08733 0.09439 0.12941 Eigenvalues --- 0.14903 0.15891 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16018 Eigenvalues --- 0.16024 0.16049 0.16125 0.16410 0.17306 Eigenvalues --- 0.17598 0.18878 0.19280 0.21798 0.22167 Eigenvalues --- 0.22529 0.23156 0.23568 0.23751 0.23967 Eigenvalues --- 0.24101 0.24470 0.24879 0.24984 0.25002 Eigenvalues --- 0.25083 0.25304 0.25365 0.25748 0.25856 Eigenvalues --- 0.26941 0.27064 0.28091 0.28588 0.29915 Eigenvalues --- 0.31033 0.31786 0.33155 0.33687 0.34585 Eigenvalues --- 0.34706 0.34762 0.34858 0.35052 0.35278 Eigenvalues --- 0.35376 0.35630 0.35650 0.35707 0.35761 Eigenvalues --- 0.35791 0.35831 0.36081 0.36173 0.36340 Eigenvalues --- 0.36425 0.38285 0.41016 0.41430 0.41939 Eigenvalues --- 0.42667 0.43042 0.44219 0.45187 0.45546 Eigenvalues --- 0.46316 0.46590 0.46979 0.47383 0.47575 Eigenvalues --- 0.47772 0.48254 0.48664 0.49692 0.50660 Eigenvalues --- 0.52037 0.53056 0.54128 0.59674 0.61567 Eigenvalues --- 0.64482 0.73208 1.37477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.17687930D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66157 0.39427 -0.52411 -0.53173 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00399716 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 -0.00005 0.00034 -0.00023 0.00011 3.33072 R2 3.25312 0.00002 -0.00017 0.00003 -0.00015 3.25297 R3 2.57909 -0.00002 0.00011 -0.00007 0.00005 2.57914 R4 2.56420 0.00008 -0.00020 0.00021 0.00002 2.56422 R5 2.68163 0.00004 -0.00022 0.00015 -0.00007 2.68156 R6 1.84169 0.00002 -0.00002 0.00003 0.00001 1.84170 R7 2.57224 0.00005 -0.00012 0.00008 -0.00004 2.57220 R8 2.75884 -0.00000 0.00005 0.00003 0.00008 2.75892 R9 2.54218 -0.00004 0.00003 -0.00010 -0.00007 2.54211 R10 2.45200 -0.00000 -0.00006 0.00004 -0.00002 2.45198 R11 2.61391 -0.00002 0.00015 -0.00005 0.00010 2.61401 R12 2.50167 0.00001 -0.00007 0.00002 -0.00005 2.50162 R13 2.50643 0.00001 0.00002 0.00005 0.00007 2.50649 R14 2.56653 -0.00003 0.00014 -0.00005 0.00008 2.56661 R15 2.18655 -0.00006 0.00006 -0.00003 0.00002 2.18658 R16 2.97159 0.00001 -0.00006 -0.00004 -0.00010 2.97149 R17 2.93637 0.00000 0.00000 -0.00001 -0.00001 2.93635 R18 2.91738 0.00004 -0.00013 0.00005 -0.00009 2.91729 R19 2.90848 0.00002 -0.00006 0.00003 -0.00003 2.90845 R20 2.85803 0.00001 -0.00009 0.00004 -0.00005 2.85798 R21 2.06197 0.00001 -0.00002 0.00003 0.00001 2.06198 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05522 -0.00000 0.00000 0.00001 0.00001 2.05523 R24 2.63738 0.00005 -0.00017 0.00009 -0.00008 2.63730 R25 2.64410 -0.00003 0.00012 -0.00007 0.00005 2.64415 R26 2.05830 -0.00001 0.00003 -0.00001 0.00002 2.05831 R27 2.06237 0.00001 0.00001 0.00001 0.00002 2.06240 R28 2.06344 -0.00000 0.00002 -0.00000 0.00002 2.06346 R29 2.61742 0.00001 0.00004 0.00002 0.00006 2.61748 R30 2.63241 0.00003 -0.00009 0.00007 -0.00003 2.63239 R31 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R32 2.59419 0.00001 -0.00003 0.00004 0.00000 2.59419 R33 2.78541 0.00001 -0.00007 0.00001 -0.00006 2.78535 R34 2.61664 -0.00002 -0.00004 -0.00003 -0.00008 2.61656 R35 2.04420 -0.00000 0.00001 -0.00001 -0.00000 2.04420 R36 2.61497 -0.00004 0.00015 -0.00009 0.00006 2.61503 R37 2.04517 -0.00000 0.00001 -0.00001 -0.00001 2.04516 R38 2.03882 0.00001 -0.00001 0.00001 0.00000 2.03883 R39 2.03742 0.00000 -0.00002 0.00001 -0.00002 2.03740 R40 2.65634 -0.00001 0.00005 -0.00001 0.00004 2.65638 R41 2.65454 -0.00000 -0.00003 -0.00001 -0.00004 2.65451 R42 2.03956 0.00000 -0.00001 0.00001 0.00000 2.03956 R43 2.61840 -0.00002 0.00007 -0.00004 0.00003 2.61843 R44 2.04569 0.00002 -0.00004 0.00003 -0.00000 2.04569 R45 2.62139 0.00000 0.00002 0.00001 0.00003 2.62142 R46 2.04363 -0.00000 0.00002 -0.00001 0.00001 2.04364 R47 2.65415 0.00000 -0.00004 0.00000 -0.00003 2.65412 R48 2.04601 0.00001 -0.00004 0.00002 -0.00002 2.04599 R49 2.65099 -0.00001 0.00002 -0.00002 0.00000 2.65100 R50 2.04629 0.00001 -0.00005 0.00002 -0.00003 2.04626 R51 2.69837 0.00002 -0.00004 0.00003 -0.00001 2.69836 A1 1.55910 0.00001 -0.00007 0.00006 -0.00001 1.55909 A2 1.88856 0.00001 0.00003 0.00000 0.00003 1.88859 A3 2.10581 -0.00002 0.00008 -0.00003 0.00005 2.10586 A4 1.90574 0.00001 0.00000 0.00001 0.00002 1.90576 A5 2.27162 0.00001 -0.00008 0.00002 -0.00007 2.27155 A6 1.96528 0.00001 0.00003 -0.00000 0.00003 1.96531 A7 1.79812 -0.00000 0.00005 0.00000 0.00005 1.79817 A8 1.79869 0.00003 -0.00008 0.00005 -0.00003 1.79866 A9 1.87123 -0.00000 0.00008 -0.00002 0.00005 1.87128 A10 1.90226 -0.00001 0.00020 -0.00009 0.00012 1.90238 A11 1.92529 0.00000 -0.00001 -0.00004 -0.00005 1.92524 A12 1.92190 0.00001 -0.00015 0.00012 -0.00003 1.92187 A13 1.90842 -0.00000 0.00002 0.00003 0.00004 1.90846 A14 1.93375 0.00000 -0.00013 0.00000 -0.00013 1.93361 A15 1.94990 -0.00001 -0.00002 -0.00001 -0.00003 1.94987 A16 1.98261 0.00000 -0.00001 0.00005 0.00005 1.98265 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-3.04133 D42 -3.09390 -0.00000 -0.00052 0.00023 -0.00029 -3.09419 D43 1.10240 -0.00000 -0.00056 0.00021 -0.00035 1.10206 D44 -0.99277 -0.00000 -0.00056 0.00020 -0.00036 -0.99313 D45 -0.98040 0.00000 -0.00069 0.00035 -0.00034 -0.98074 D46 -3.06728 0.00001 -0.00073 0.00033 -0.00040 -3.06768 D47 1.12072 0.00001 -0.00073 0.00032 -0.00041 1.12032 D48 -3.10405 0.00001 -0.00038 0.00022 -0.00016 -3.10421 D49 0.04767 0.00000 -0.00034 0.00013 -0.00021 0.04745 D50 1.12541 0.00001 -0.00048 0.00026 -0.00022 1.12519 D51 -2.00606 0.00001 -0.00044 0.00017 -0.00028 -2.00633 D52 -0.99603 -0.00001 -0.00022 0.00009 -0.00013 -0.99617 D53 2.15569 -0.00001 -0.00018 -0.00001 -0.00019 2.15550 D54 1.12833 -0.00000 -0.00073 0.00040 -0.00032 1.12801 D55 -0.98128 0.00000 -0.00075 0.00046 -0.00030 -0.98158 D56 -3.06302 -0.00000 -0.00075 0.00043 -0.00032 -3.06334 D57 -1.09249 -0.00000 -0.00068 0.00029 -0.00039 -1.09288 D58 3.08109 -0.00000 -0.00071 0.00034 -0.00037 3.08072 D59 0.99935 -0.00000 -0.00071 0.00032 -0.00039 0.99896 D60 -3.12164 0.00001 -0.00080 0.00046 -0.00034 -3.12198 D61 1.05194 0.00001 -0.00083 0.00051 -0.00032 1.05162 D62 -1.02980 0.00001 -0.00083 0.00049 -0.00034 -1.03014 D63 1.92055 0.00001 0.00044 0.00005 0.00049 1.92104 D64 -1.26370 0.00000 0.00061 -0.00007 0.00055 -1.26315 D65 -2.16012 0.00000 0.00039 0.00013 0.00052 -2.15960 D66 0.93881 -0.00000 0.00056 0.00001 0.00058 0.93939 D67 -0.11530 -0.00000 0.00042 -0.00000 0.00042 -0.11488 D68 2.98364 -0.00000 0.00060 -0.00012 0.00048 2.98411 D69 0.00685 0.00000 -0.00007 -0.00003 -0.00009 0.00675 D70 -3.13518 -0.00000 -0.00005 -0.00006 -0.00011 -3.13529 D71 3.13878 0.00000 -0.00011 0.00006 -0.00004 3.13873 D72 -0.00325 0.00000 -0.00009 0.00003 -0.00006 -0.00330 D73 3.13525 -0.00000 0.00007 0.00003 0.00010 3.13534 D74 0.00283 -0.00000 0.00010 0.00001 0.00011 0.00295 D75 0.00307 -0.00000 0.00011 -0.00006 0.00005 0.00311 D76 -3.12935 -0.00000 0.00014 -0.00007 0.00006 -3.12929 D77 -3.14051 -0.00000 0.00005 -0.00003 0.00002 -3.14049 D78 0.00156 -0.00000 0.00003 -0.00003 -0.00000 0.00155 D79 0.00150 0.00000 0.00004 -0.00000 0.00004 0.00154 D80 -3.13962 0.00000 0.00001 -0.00000 0.00001 -3.13961 D81 -0.00122 0.00000 -0.00008 0.00006 -0.00002 -0.00124 D82 -3.14024 -0.00000 -0.00002 0.00000 -0.00002 -3.14026 D83 3.13111 0.00000 -0.00010 0.00007 -0.00003 3.13107 D84 -0.00791 0.00000 -0.00005 0.00001 -0.00003 -0.00794 D85 0.00156 0.00000 -0.00019 0.00002 -0.00017 0.00139 D86 -3.13694 -0.00000 -0.00062 -0.00007 -0.00069 -3.13763 D87 3.14117 0.00000 0.00018 0.00008 0.00025 3.14142 D88 0.00267 -0.00000 -0.00025 -0.00001 -0.00027 0.00240 D89 -3.04834 -0.00001 -0.00701 -0.00013 -0.00714 -3.05549 D90 0.09423 -0.00001 -0.00708 -0.00010 -0.00718 0.08705 D91 0.09533 -0.00001 -0.00739 -0.00019 -0.00758 0.08774 D92 -3.04529 -0.00001 -0.00746 -0.00016 -0.00762 -3.05291 D93 -3.14148 0.00000 -0.00001 0.00002 0.00002 -3.14146 D94 0.00059 -0.00000 0.00000 -0.00001 -0.00000 0.00059 D95 -0.00036 0.00000 0.00002 0.00002 0.00004 -0.00032 D96 -3.14148 -0.00000 0.00003 -0.00000 0.00002 -3.14146 D97 3.14136 -0.00000 0.00003 -0.00005 -0.00002 3.14134 D98 -0.00071 -0.00000 0.00002 -0.00002 -0.00001 -0.00072 D99 -0.00278 -0.00000 -0.00003 0.00000 -0.00003 -0.00280 D100 3.13833 0.00000 -0.00004 0.00003 -0.00001 3.13833 D101 -3.13689 -0.00000 -0.00040 0.00001 -0.00039 -3.13728 D102 0.01077 -0.00000 -0.00079 0.00002 -0.00077 0.00999 D103 0.00374 -0.00000 -0.00033 -0.00002 -0.00035 0.00339 D104 -3.13179 -0.00000 -0.00072 -0.00001 -0.00074 -3.13253 D105 3.13776 -0.00000 0.00033 -0.00001 0.00033 3.13809 D106 -0.00257 -0.00000 0.00027 -0.00004 0.00023 -0.00234 D107 -0.00288 0.00000 0.00027 0.00002 0.00029 -0.00259 D108 3.13997 0.00000 0.00020 -0.00001 0.00020 3.14017 D109 -0.00208 0.00000 0.00018 0.00001 0.00018 -0.00190 D110 -3.14052 -0.00000 -0.00005 -0.00001 -0.00005 -3.14057 D111 3.13355 0.00000 0.00056 0.00000 0.00056 3.13412 D112 -0.00488 0.00000 0.00034 -0.00001 0.00033 -0.00455 D113 0.00038 -0.00000 -0.00005 -0.00001 -0.00006 0.00032 D114 -3.14009 -0.00000 -0.00011 -0.00001 -0.00011 -3.14020 D115 3.14071 0.00000 0.00002 0.00001 0.00003 3.14074 D116 0.00023 0.00000 -0.00004 0.00002 -0.00002 0.00021 D117 -0.00049 0.00000 0.00005 0.00000 0.00005 -0.00044 D118 3.14142 -0.00000 -0.00004 0.00000 -0.00004 3.14139 D119 3.13795 0.00000 0.00027 0.00002 0.00029 3.13824 D120 -0.00332 0.00000 0.00018 0.00002 0.00020 -0.00312 D121 0.00133 -0.00000 -0.00011 0.00000 -0.00011 0.00122 D122 -3.14058 0.00000 -0.00002 0.00000 -0.00002 -3.14060 D123 -3.14137 -0.00000 -0.00006 -0.00000 -0.00006 -3.14143 D124 -0.00010 0.00000 0.00003 -0.00000 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.026382 0.001800 NO RMS Displacement 0.003997 0.001200 NO Predicted change in Energy=-1.403558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.701942 2.554561 2 9 0 -3.579425 -1.146825 1.750551 3 9 0 -7.060960 -1.205407 -1.394487 4 8 0 -0.921120 0.299078 -1.306489 5 7 0 -2.142261 2.081919 0.706924 6 7 0 1.561931 -1.011610 0.217330 7 7 0 -1.829610 2.806462 -0.402134 8 7 0 -3.451593 3.839977 0.773643 9 7 0 8.715956 0.914423 -1.615150 10 6 0 -1.589315 -0.201873 -0.159241 11 6 0 -0.888062 -1.552976 0.234900 12 6 0 -1.452277 0.828194 0.996024 13 6 0 -3.075226 -0.471354 -0.479638 14 6 0 -0.812002 -2.523990 -0.956790 15 6 0 0.483475 -1.367822 0.844729 16 6 0 -3.992218 -0.927868 0.468209 17 6 0 -3.577730 -0.275654 -1.770766 18 6 0 2.668669 -0.966303 1.045898 19 6 0 -5.326676 -1.181878 0.197595 20 6 0 -4.910523 -0.515671 -2.097109 21 6 0 -3.110517 2.717002 1.391605 22 6 0 2.414198 -1.309198 2.350585 23 6 0 -5.758346 -0.965107 -1.100041 24 6 0 3.973569 -0.569449 0.487099 25 6 0 -2.644161 3.846632 -0.318462 26 6 0 5.146637 -0.605778 1.260778 27 6 0 4.064999 -0.141312 -0.847642 28 6 0 6.367091 -0.225486 0.726175 29 6 0 5.281387 0.240936 -1.394084 30 6 0 6.443609 0.202290 -0.609402 31 6 0 7.698741 0.595530 -1.165226 32 1 0 -1.514476 -2.007572 1.004027 33 1 0 -0.395088 1.050109 1.143302 34 1 0 -1.863875 0.440525 1.925075 35 1 0 -0.178398 -2.120635 -1.745608 36 1 0 -1.806207 -2.712356 -1.365654 37 1 0 -0.393147 -3.477126 -0.627523 38 1 0 -1.098512 1.255346 -1.368919 39 1 0 -2.898365 0.066465 -2.539172 40 1 0 -5.995863 -1.533488 0.971372 41 1 0 -5.281598 -0.359913 -3.101755 42 1 0 -3.524014 2.337932 2.313208 43 1 0 3.091692 -1.351471 3.188210 44 1 0 -2.650186 4.627174 -1.063838 45 1 0 5.113850 -0.938498 2.290388 46 1 0 3.169407 -0.110459 -1.453024 47 1 0 7.261694 -0.260086 1.335037 48 1 0 5.335787 0.569931 -2.424295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438942 0.000000 3 F 8.767149 4.692097 0.000000 4 O 4.659038 4.301478 6.322093 0.000000 5 N 5.108850 3.685021 6.278220 2.953564 0.000000 6 N 2.568535 5.366805 8.774381 3.194601 4.850842 7 N 5.977084 4.829532 6.666850 2.816058 1.361148 8 N 7.179377 5.083196 6.571470 4.823713 2.193073 9 N 9.363644 12.913290 15.920221 9.661633 11.164943 10 C 3.884636 2.915609 5.698405 1.419019 2.504336 11 C 2.844015 3.115380 6.393777 2.409788 3.874053 12 C 3.699128 2.999128 6.427083 2.421499 1.459960 13 C 5.035683 2.384160 4.154739 2.432575 2.966068 14 C 3.930300 4.109124 6.401540 2.846737 5.074636 15 C 1.762540 4.168514 7.871402 3.062546 4.337533 16 C 5.238981 1.364822 3.600534 3.753211 3.540924 17 C 6.283128 3.627480 3.624765 2.757434 3.709133 18 C 2.548724 6.290294 10.033859 4.474540 5.705401 19 C 6.539094 2.337902 2.354362 4.885123 4.588277 20 C 7.422550 4.120032 2.365121 4.147798 4.719465 21 C 5.982324 3.908692 6.225239 4.233146 1.345227 22 C 1.721400 6.025771 10.188962 5.204334 5.912919 23 C 7.501078 3.592574 1.356925 5.003952 5.062170 24 C 3.993006 7.679674 11.211853 5.284817 6.669442 25 C 7.110959 5.485449 6.796252 4.065735 2.101793 26 C 4.711697 8.756528 12.507415 6.650362 7.788357 27 C 4.999541 8.136270 11.190099 5.026517 6.774180 28 C 6.088287 10.041483 13.629747 7.584518 8.816663 29 C 6.316176 9.504136 12.426804 6.203399 7.931835 30 C 6.785754 10.385119 13.600418 7.398280 8.887232 31 C 8.209205 11.778564 14.870935 8.626114 10.127172 32 H 2.761955 2.358431 6.095886 3.318312 4.148050 33 H 3.298207 3.916027 7.480747 2.615766 2.075493 34 H 3.438343 2.343769 6.382654 3.369243 2.062902 35 H 4.419265 4.973773 6.952021 2.568944 5.247202 36 H 4.788171 3.912278 5.466640 3.139366 5.233888 37 H 3.819061 4.608460 7.085808 3.872915 5.978556 38 H 5.249636 4.653649 6.450329 0.974583 2.466123 39 H 6.510664 4.509727 4.500574 2.341604 3.894983 40 H 6.931840 2.568229 2.615216 5.856617 5.290685 41 H 8.377533 5.202066 2.606867 4.761408 5.506724 42 H 5.886566 3.530324 6.229947 4.902467 2.134228 43 H 2.450465 6.827338 11.139964 6.247343 6.733439 44 H 8.044642 6.490250 7.320059 4.667008 3.141960 45 H 4.437350 8.712511 12.723032 7.133721 8.017569 46 H 4.944077 7.542127 10.288962 4.113588 6.138869 47 H 6.779363 10.885256 14.611035 8.616773 9.711533 48 H 7.139595 9.992877 12.565495 6.361740 8.246929 6 7 8 9 10 6 N 0.000000 7 N 5.144314 0.000000 8 N 6.998772 2.254203 0.000000 9 N 7.632015 10.782401 12.740268 0.000000 10 C 3.275337 3.027676 4.546967 10.467301 0.000000 11 C 2.509153 4.505222 5.995488 10.087016 1.572444 12 C 3.616172 2.451687 3.621816 10.498506 1.553852 13 C 4.720262 3.507370 4.505545 11.926514 1.543764 14 C 3.049822 5.454988 7.103655 10.150769 2.575369 15 C 1.297530 4.932512 6.527709 8.890072 2.581443 16 C 5.560443 4.402226 4.808109 13.008923 2.587413 17 C 5.559701 3.798489 4.840283 12.352133 2.560518 18 C 1.383274 6.046905 7.786659 6.869351 4.490783 19 C 6.890740 5.338165 5.391363 14.313491 3.880157 20 C 6.891680 4.837513 5.416767 13.709791 3.858008 21 C 6.092064 2.205952 1.326380 12.335125 3.638545 22 C 2.316397 6.521198 7.962930 7.770695 4.853196 23 C 7.438016 5.490608 5.649835 14.604909 4.341481 24 C 2.466633 6.772326 8.640497 5.395513 5.612356 25 C 6.448318 1.323800 1.358192 11.803876 4.186699 26 C 3.755476 7.942083 9.691832 4.829286 6.895842 27 C 2.856034 6.605624 8.659006 4.830636 5.696387 28 C 4.895556 8.812020 10.627172 3.506902 8.005555 29 C 4.242626 7.624446 9.691083 3.506952 6.994817 30 C 5.097825 8.675876 10.632996 2.584999 8.055673 31 C 6.492672 9.811218 11.773512 1.157087 9.376344 32 H 3.327930 5.025089 6.164359 10.957184 2.149265 33 H 2.989655 2.744267 4.154784 9.520430 2.165699 34 H 4.094049 3.318845 3.924655 11.166494 2.198279 35 H 2.848124 5.367281 7.251849 9.398836 2.861624 36 H 4.091788 5.602345 7.086392 11.132461 2.793743 37 H 3.258048 6.449629 8.053407 10.160554 3.518151 38 H 3.838390 1.968538 4.099742 9.823473 1.956450 39 H 5.353017 3.635486 5.051752 11.681836 2.729412 40 H 7.613225 6.170847 5.948658 15.136709 4.740164 41 H 7.633801 5.406487 6.000558 14.133840 4.724015 42 H 6.440418 3.234750 2.152125 12.933493 4.038153 43 H 3.358839 7.375512 8.694587 7.735560 5.868460 44 H 7.153965 2.103851 2.153665 11.969864 5.026276 45 H 4.113276 8.335828 9.924774 5.626874 7.174657 46 H 2.487194 5.882429 8.025062 5.642772 4.932308 47 H 5.856735 9.750553 11.484780 3.492557 8.976447 48 H 4.870466 7.773939 9.906465 3.492697 7.326881 11 12 13 14 15 11 C 0.000000 12 C 2.562737 0.000000 13 C 2.542471 2.549582 0.000000 14 C 1.539083 3.931994 3.092438 0.000000 15 C 1.512378 2.931299 3.901533 2.502091 0.000000 16 C 3.175055 3.132673 1.395597 3.833014 4.512998 17 C 3.590064 3.659393 1.399221 3.656067 4.952477 18 C 3.694893 4.494987 5.963604 4.307229 2.230865 19 C 4.454257 4.437212 2.456118 4.849345 5.849036 20 C 4.763870 4.830415 2.446731 4.704418 6.202885 21 C 4.950756 2.544373 3.697081 6.185962 5.468239 22 C 3.929436 4.620921 6.232650 4.777323 2.449230 23 C 5.084027 5.113868 2.797825 5.188155 6.550163 24 C 4.966526 5.626031 7.115457 5.367191 3.598063 25 C 5.704898 3.501347 4.342442 6.659512 6.190772 26 C 6.194127 6.758110 8.405127 6.640974 4.743300 27 C 5.262842 5.897405 7.157316 5.429016 4.146777 28 C 7.391943 7.894655 9.522174 7.723656 5.994658 29 C 6.628258 7.169360 8.436620 6.705627 5.533565 30 C 7.585987 8.081719 9.543525 7.758684 6.332689 31 C 8.961563 9.405651 10.848347 9.066841 7.743044 32 H 1.091151 2.836459 2.645216 2.145917 2.103917 33 H 2.800762 1.090223 3.483091 4.166340 2.589866 34 H 2.789794 1.087582 2.842805 4.266138 3.153937 35 H 2.179053 4.223139 3.565729 1.089213 2.777526 36 H 2.179203 4.270630 2.723513 1.091373 3.454882 37 H 2.165887 4.721593 4.031140 1.091936 2.717564 38 H 3.240864 2.429108 2.771230 3.812522 3.779409 39 H 3.789377 3.894741 2.135933 3.683381 4.994478 40 H 5.160659 5.120773 3.429821 5.618835 6.482693 41 H 5.644451 5.732982 3.428701 5.409380 7.058802 42 H 5.138753 2.882078 3.986664 6.456484 5.652346 43 H 4.959948 5.495841 7.229011 5.813317 3.506417 44 H 6.556376 4.484448 5.149460 7.384412 7.028687 45 H 6.373818 6.921748 8.657496 6.940725 4.869765 46 H 4.625256 5.314026 6.330337 4.682200 3.751648 47 H 8.324685 8.788206 10.497123 8.692658 6.885617 48 H 7.093260 7.605465 8.695465 7.037132 6.163305 16 17 18 19 20 16 C 0.000000 17 C 2.368585 0.000000 18 C 6.686001 6.886806 0.000000 19 C 1.385111 2.784691 8.043111 0.000000 20 C 2.755730 1.392999 8.217403 2.425424 0.000000 21 C 3.862012 4.378911 6.861868 4.640936 5.085403 22 C 6.688117 7.345539 1.372786 8.035715 8.605998 23 C 2.362203 2.383339 8.695955 1.384626 1.383814 24 C 7.973869 7.887103 1.473945 9.324883 9.252466 25 C 5.023143 4.469225 7.297396 5.722597 5.227779 26 C 9.178811 9.241960 2.513261 10.542891 10.603301 27 C 8.201761 7.699449 2.493159 9.506780 9.069802 28 C 10.386297 10.253618 3.785414 11.744712 11.629261 29 C 9.530686 8.882157 3.773226 10.820760 10.244107 30 C 10.552013 10.099724 4.284368 11.878838 11.473668 31 C 11.902410 11.326271 5.712269 13.216579 12.692388 32 H 2.755370 3.867303 4.310997 3.983086 4.834868 33 H 4.160226 4.514271 3.669061 5.495151 5.774174 34 H 2.919726 4.136357 4.826600 4.196114 5.135595 35 H 4.568249 3.867821 4.150998 5.582300 5.009238 36 H 3.365426 3.039725 5.374831 4.144854 3.872625 37 H 4.544519 4.658111 4.298754 5.503517 5.597909 38 H 4.063865 2.941422 4.995870 5.125564 4.265934 39 H 3.351052 1.081217 6.701582 3.865870 2.140813 40 H 2.152799 3.866373 8.683396 1.081744 3.410204 41 H 3.837931 2.163746 8.987629 3.400495 1.082252 42 H 3.780038 4.848975 7.132557 4.484917 5.432896 43 H 7.599975 8.380335 2.217386 8.935405 9.626453 44 H 5.916648 5.039624 8.001762 6.519195 5.711885 45 H 9.286598 9.616438 2.743800 10.650990 10.950660 46 H 7.459769 6.756634 2.688460 8.721004 8.115683 47 H 11.306982 11.275609 4.655987 12.673221 12.649419 48 H 9.880367 8.977354 4.638510 11.118960 10.308853 21 22 23 24 25 21 C 0.000000 22 C 6.903072 0.000000 23 C 5.174672 8.877820 0.000000 24 C 7.861499 2.539970 9.868421 0.000000 25 C 2.101876 7.700221 5.784622 7.996565 0.000000 26 C 8.901605 3.024683 11.163389 1.405698 9.111229 27 C 8.041904 3.783882 9.861057 1.404705 7.822823 28 C 9.946159 4.408912 12.284475 2.429900 9.943645 29 C 9.182321 4.964498 11.109307 2.430219 8.773387 30 C 10.080135 5.223244 12.267488 2.810515 9.795583 31 C 11.308319 6.626863 13.547436 4.238426 10.874847 32 H 5.001915 4.211344 4.850182 5.696846 6.107116 33 H 3.195894 3.862117 6.152903 4.705182 3.875000 34 H 2.649727 4.641605 5.127771 6.096194 4.152574 35 H 6.468551 4.915159 5.734790 4.962861 6.612488 36 H 6.227489 5.795783 4.329299 6.436658 6.694707 37 H 7.058909 4.631438 5.942969 5.363318 7.668117 38 H 3.715521 5.722825 5.168826 5.700938 3.194879 39 H 4.745668 7.350204 3.363738 7.535661 4.391564 40 H 5.154462 8.525354 2.161070 10.027635 6.468637 41 H 5.862702 9.479157 2.144856 9.928842 5.691907 42 H 1.078900 6.968882 5.249055 8.246290 3.158481 43 H 7.632015 1.078146 9.841826 2.947077 8.498060 44 H 3.144816 8.517441 6.398092 8.560633 1.079290 45 H 9.044926 2.725649 11.388606 2.165245 9.481049 46 H 7.451435 4.058911 8.975510 2.149751 7.123438 47 H 10.791153 5.062627 13.264543 3.409760 10.850122 48 H 9.513730 5.904768 11.277844 3.410285 8.879801 26 27 28 29 30 26 C 0.000000 27 C 2.414768 0.000000 28 C 1.385615 2.789912 0.000000 29 C 2.789870 1.387196 2.427303 0.000000 30 C 2.415095 2.415079 1.404497 1.402847 0.000000 31 C 3.720466 3.721273 2.454537 2.453917 1.427912 32 H 6.811856 6.167832 8.085303 7.549204 8.415329 33 H 5.785022 5.027497 6.894070 6.270204 7.110454 34 H 7.119222 6.571000 8.344443 7.881080 8.688764 35 H 6.299933 4.767649 7.248774 5.959013 7.109003 36 H 7.725145 6.430371 8.795628 7.678329 8.782172 37 H 6.519166 5.572358 7.622760 6.827293 7.763998 38 H 7.027160 5.374405 7.894144 6.460091 7.653064 39 H 8.922645 7.168883 9.828346 8.261356 9.540175 40 H 11.184798 10.318329 12.434372 11.658487 12.659077 41 H 11.306645 9.617052 12.262261 10.716987 12.000349 42 H 9.217008 8.586661 10.340394 9.781436 10.604534 43 H 2.914421 4.324339 4.249435 5.322400 5.298243 44 H 9.673577 8.238866 10.395371 9.069620 10.123400 45 H 1.082531 3.403355 2.127384 3.872269 3.387985 46 H 3.394039 1.081446 3.871346 2.141825 3.395572 47 H 2.144407 3.872603 1.082693 3.408920 2.159606 48 H 3.872703 2.146300 3.409066 1.082835 2.157838 31 32 33 34 35 31 C 0.000000 32 H 9.816576 0.000000 33 H 8.428879 3.259116 0.000000 34 H 10.050751 2.638861 1.772032 0.000000 35 H 8.352467 3.059148 4.294924 4.782707 0.000000 36 H 10.066097 2.489421 4.737326 4.557728 1.773207 37 H 9.074927 2.465548 4.861243 4.901713 1.770961 38 H 8.824313 4.055926 2.616903 3.478522 3.519339 39 H 10.698892 4.332556 4.560106 4.597781 3.579297 40 H 14.022836 4.506512 6.170349 4.677564 6.447451 41 H 13.158731 5.810631 6.624699 6.131113 5.566141 42 H 11.877950 4.963427 3.580132 2.550855 6.895357 43 H 6.630845 5.139835 4.701794 5.418893 5.968891 44 H 11.106967 7.041716 4.769941 5.203837 7.218550 45 H 4.579975 6.836106 5.968145 7.122064 6.759778 46 H 4.593051 5.619154 4.559983 6.086794 3.915892 47 H 2.678508 8.954576 7.770436 9.171423 8.264804 48 H 2.677585 8.082266 6.767662 8.412425 6.173005 36 37 38 39 40 36 H 0.000000 37 H 1.768178 0.000000 38 H 4.030323 4.841849 0.000000 39 H 3.208083 4.742105 2.454058 0.000000 40 H 4.940105 6.142037 6.102344 4.947551 0.000000 41 H 4.541627 6.303634 4.807285 2.485578 4.298583 42 H 6.479992 7.229463 4.540167 5.394126 4.785233 43 H 6.824888 5.587694 6.717196 8.407985 9.355808 44 H 7.394058 8.424030 3.724244 4.799820 7.299959 45 H 8.024986 6.729476 7.536373 9.409048 11.203550 46 H 5.615535 4.970683 4.481922 6.166755 9.586703 47 H 9.774159 8.532149 8.916330 10.878553 13.323536 48 H 7.931091 7.240700 6.556204 8.250329 12.015041 41 42 43 44 45 41 H 0.000000 42 H 6.299943 0.000000 43 H 10.519450 7.625280 0.000000 44 H 5.995704 4.172367 9.316291 0.000000 45 H 11.724986 9.238409 2.250722 10.124613 0.000000 46 H 8.613943 8.061079 4.804914 7.514273 4.298795 47 H 13.305234 11.137235 4.691938 11.308637 2.446665 48 H 10.679533 10.201266 6.342551 9.060234 4.955083 46 47 48 46 H 0.000000 47 H 4.954037 0.000000 48 H 2.469717 4.304721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701352 0.0615948 0.0586459 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9588266813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000047 -0.000195 -0.000006 Rot= 1.000000 -0.000151 -0.000013 0.000015 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1636 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1456 725. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82531451 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048742 0.000000600 -0.000084169 2 9 -0.000019680 0.000002830 -0.000022914 3 9 -0.000072891 -0.000012202 -0.000011256 4 8 0.000038573 0.000018375 -0.000029476 5 7 -0.000018132 -0.000007632 0.000096449 6 7 0.000014736 0.000001196 0.000036392 7 7 0.000044906 -0.000004265 -0.000051984 8 7 0.000053358 -0.000038279 -0.000037216 9 7 -0.000081860 -0.000020413 0.000031754 10 6 -0.000005248 -0.000023168 0.000088006 11 6 -0.000001944 0.000009881 -0.000034920 12 6 0.000001935 0.000033060 -0.000031707 13 6 -0.000034063 0.000009518 -0.000133940 14 6 0.000009642 -0.000034643 -0.000031990 15 6 0.000021222 -0.000011778 0.000091200 16 6 -0.000019146 -0.000024208 0.000090313 17 6 0.000014079 0.000002204 0.000021992 18 6 -0.000053458 -0.000006408 -0.000032536 19 6 -0.000020135 -0.000009578 0.000016706 20 6 -0.000079480 -0.000027411 0.000016895 21 6 -0.000012699 -0.000019465 -0.000021216 22 6 0.000033082 0.000001115 0.000042146 23 6 0.000150050 0.000043691 -0.000024932 24 6 0.000046055 0.000000573 -0.000004111 25 6 -0.000053554 0.000035338 0.000055719 26 6 0.000026331 0.000018685 -0.000023645 27 6 -0.000009905 0.000017616 -0.000056808 28 6 -0.000066570 -0.000020358 0.000014108 29 6 0.000009366 -0.000016624 0.000056288 30 6 -0.000016226 0.000008584 -0.000028385 31 6 0.000099151 0.000026042 -0.000037625 32 1 0.000015717 -0.000011137 0.000014208 33 1 0.000001867 -0.000005160 -0.000016410 34 1 0.000004678 0.000009039 0.000000318 35 1 -0.000004254 0.000008014 0.000013826 36 1 0.000000422 0.000003529 -0.000002705 37 1 -0.000009018 0.000003896 -0.000003872 38 1 0.000001848 0.000016357 -0.000005685 39 1 0.000019881 0.000008106 0.000020847 40 1 0.000000605 -0.000000735 -0.000001713 41 1 -0.000004639 0.000000921 0.000004268 42 1 -0.000008375 0.000014961 0.000013441 43 1 0.000021506 -0.000002346 -0.000013445 44 1 -0.000002102 0.000002968 0.000003129 45 1 -0.000004894 -0.000006240 0.000019015 46 1 0.000005572 -0.000003797 0.000009220 47 1 0.000014818 0.000000627 0.000004597 48 1 -0.000002387 0.000008120 -0.000018178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150050 RMS 0.000035610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090492 RMS 0.000017427 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= -1.83D-07 DEPred=-1.40D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00030 0.00260 0.00294 0.00345 0.00643 Eigenvalues --- 0.00792 0.00889 0.01225 0.01440 0.01497 Eigenvalues --- 0.01619 0.01757 0.01760 0.02019 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02159 0.02162 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02297 Eigenvalues --- 0.02363 0.02470 0.02495 0.02909 0.03304 Eigenvalues --- 0.03656 0.04655 0.04784 0.05076 0.05399 Eigenvalues --- 0.05482 0.05556 0.05648 0.05876 0.06223 Eigenvalues --- 0.07155 0.07795 0.08770 0.09461 0.13068 Eigenvalues --- 0.15054 0.15917 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16038 0.16147 0.16510 0.17297 Eigenvalues --- 0.17611 0.18890 0.19255 0.21641 0.22115 Eigenvalues --- 0.22516 0.23080 0.23548 0.23664 0.23973 Eigenvalues --- 0.24110 0.24486 0.24869 0.24986 0.25002 Eigenvalues --- 0.25031 0.25340 0.25492 0.25754 0.25906 Eigenvalues --- 0.26967 0.27195 0.28033 0.28598 0.29963 Eigenvalues --- 0.31040 0.31743 0.33041 0.33982 0.34590 Eigenvalues --- 0.34720 0.34780 0.34862 0.35046 0.35278 Eigenvalues --- 0.35468 0.35632 0.35659 0.35717 0.35751 Eigenvalues --- 0.35791 0.35830 0.36108 0.36201 0.36371 Eigenvalues --- 0.36694 0.38384 0.41035 0.41420 0.41781 Eigenvalues --- 0.42553 0.42814 0.44114 0.45199 0.45614 Eigenvalues --- 0.46180 0.46527 0.46990 0.47362 0.47584 Eigenvalues --- 0.47689 0.48236 0.48665 0.49954 0.50785 Eigenvalues --- 0.52090 0.53118 0.54121 0.57998 0.61316 Eigenvalues --- 0.65180 0.75993 1.35905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.20112687D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.84566 -1.84566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00744703 RMS(Int)= 0.00002647 Iteration 2 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33072 -0.00007 0.00020 -0.00014 0.00006 3.33078 R2 3.25297 0.00004 -0.00027 0.00012 -0.00015 3.25283 R3 2.57914 -0.00003 0.00008 -0.00004 0.00005 2.57919 R4 2.56422 0.00007 0.00003 0.00005 0.00008 2.56430 R5 2.68156 0.00006 -0.00013 0.00008 -0.00005 2.68151 R6 1.84170 0.00002 0.00001 -0.00000 0.00001 1.84171 R7 2.57220 0.00005 -0.00008 0.00007 -0.00001 2.57219 R8 2.75892 -0.00002 0.00015 -0.00008 0.00007 2.75900 R9 2.54211 -0.00001 -0.00012 0.00003 -0.00009 2.54202 R10 2.45198 -0.00001 -0.00004 -0.00002 -0.00006 2.45192 R11 2.61401 -0.00004 0.00018 -0.00008 0.00010 2.61410 R12 2.50162 0.00003 -0.00010 0.00005 -0.00005 2.50157 R13 2.50649 -0.00002 0.00012 -0.00006 0.00007 2.50656 R14 2.56661 -0.00006 0.00016 -0.00009 0.00006 2.56667 R15 2.18658 -0.00009 0.00004 -0.00004 0.00000 2.18658 R16 2.97149 0.00003 -0.00018 0.00007 -0.00011 2.97138 R17 2.93635 0.00001 -0.00002 0.00000 -0.00002 2.93633 R18 2.91729 0.00007 -0.00016 0.00014 -0.00002 2.91727 R19 2.90845 0.00003 -0.00006 0.00005 -0.00000 2.90844 R20 2.85798 0.00002 -0.00009 0.00005 -0.00004 2.85794 R21 2.06198 0.00001 0.00001 0.00001 0.00002 2.06199 R22 2.06022 -0.00000 0.00001 -0.00001 0.00000 2.06022 R23 2.05523 -0.00001 0.00002 -0.00001 0.00001 2.05524 R24 2.63730 0.00007 -0.00016 0.00010 -0.00006 2.63724 R25 2.64415 -0.00004 0.00009 -0.00006 0.00003 2.64418 R26 2.05831 -0.00001 0.00003 -0.00002 0.00001 2.05832 R27 2.06240 -0.00000 0.00004 -0.00001 0.00003 2.06243 R28 2.06346 -0.00001 0.00003 -0.00002 0.00001 2.06347 R29 2.61748 -0.00001 0.00011 -0.00003 0.00008 2.61756 R30 2.63239 0.00003 -0.00005 0.00004 -0.00001 2.63238 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04321 R32 2.59419 0.00001 0.00000 0.00002 0.00002 2.59421 R33 2.78535 0.00003 -0.00010 0.00007 -0.00003 2.78532 R34 2.61656 0.00001 -0.00014 0.00004 -0.00010 2.61646 R35 2.04420 -0.00000 -0.00001 -0.00000 -0.00001 2.04419 R36 2.61503 -0.00006 0.00011 -0.00008 0.00003 2.61506 R37 2.04516 -0.00000 -0.00001 0.00000 -0.00001 2.04515 R38 2.03883 0.00001 0.00001 0.00000 0.00001 2.03884 R39 2.03740 0.00000 -0.00003 -0.00000 -0.00003 2.03737 R40 2.65638 -0.00001 0.00008 -0.00002 0.00006 2.65645 R41 2.65451 0.00002 -0.00007 0.00004 -0.00003 2.65448 R42 2.03956 0.00000 0.00001 0.00000 0.00001 2.03957 R43 2.61843 -0.00004 0.00005 -0.00006 -0.00000 2.61843 R44 2.04569 0.00002 -0.00000 0.00003 0.00002 2.04571 R45 2.62142 -0.00001 0.00005 -0.00002 0.00003 2.62145 R46 2.04364 -0.00001 0.00002 -0.00002 -0.00000 2.04364 R47 2.65412 0.00002 -0.00006 0.00003 -0.00003 2.65409 R48 2.04599 0.00002 -0.00004 0.00003 -0.00001 2.04598 R49 2.65100 -0.00002 0.00000 -0.00002 -0.00002 2.65097 R50 2.04626 0.00002 -0.00005 0.00003 -0.00001 2.04625 R51 2.69836 0.00002 -0.00001 0.00002 0.00001 2.69837 A1 1.55909 0.00001 -0.00003 0.00001 -0.00001 1.55907 A2 1.88859 0.00001 0.00005 0.00002 0.00008 1.88867 A3 2.10586 -0.00002 0.00009 -0.00009 0.00001 2.10587 A4 1.90576 0.00000 0.00003 -0.00001 0.00002 1.90578 A5 2.27155 0.00002 -0.00013 0.00009 -0.00003 2.27152 A6 1.96531 0.00002 0.00005 0.00002 0.00007 1.96538 A7 1.79817 -0.00002 0.00009 -0.00004 0.00005 1.79822 A8 1.79866 0.00004 -0.00005 0.00006 0.00001 1.79868 A9 1.87128 -0.00001 0.00010 -0.00006 0.00003 1.87132 A10 1.90238 -0.00002 0.00021 -0.00011 0.00010 1.90248 A11 1.92524 0.00001 -0.00009 0.00000 -0.00009 1.92515 A12 1.92187 0.00002 -0.00005 0.00006 0.00001 1.92188 A13 1.90846 -0.00001 0.00008 -0.00000 0.00008 1.90854 A14 1.93361 0.00001 -0.00024 0.00011 -0.00013 1.93348 A15 1.94987 -0.00001 -0.00005 0.00001 -0.00005 1.94982 A16 1.98265 0.00000 0.00008 -0.00002 0.00006 1.98272 A17 1.85317 0.00001 0.00008 0.00002 0.00010 1.85327 A18 1.92265 0.00001 0.00008 -0.00002 0.00006 1.92270 A19 1.88736 0.00000 -0.00018 0.00007 -0.00011 1.88725 A20 1.86231 -0.00001 -0.00002 -0.00005 -0.00008 1.86223 A21 1.96099 0.00002 -0.00000 0.00002 0.00002 1.96101 A22 1.88624 0.00000 -0.00010 0.00002 -0.00008 1.88616 A23 1.87171 -0.00001 0.00002 -0.00000 0.00001 1.87172 A24 1.89747 -0.00001 0.00036 -0.00015 0.00021 1.89767 A25 1.94490 0.00000 -0.00021 0.00007 -0.00014 1.94476 A26 1.90090 0.00001 -0.00007 0.00004 -0.00003 1.90087 A27 2.15146 -0.00001 0.00012 -0.00005 0.00007 2.15153 A28 2.10920 0.00000 -0.00002 -0.00000 -0.00002 2.10918 A29 2.02248 0.00001 -0.00010 0.00006 -0.00005 2.02243 A30 1.93463 -0.00002 0.00014 -0.00010 0.00004 1.93466 A31 1.93258 0.00000 -0.00003 0.00001 -0.00003 1.93256 A32 1.91366 0.00000 0.00011 -0.00002 0.00009 1.91375 A33 1.89919 0.00001 -0.00009 0.00004 -0.00005 1.89913 A34 1.89493 0.00001 -0.00012 0.00007 -0.00005 1.89488 A35 1.88783 -0.00000 -0.00001 0.00001 0.00000 1.88783 A36 1.97699 0.00000 -0.00006 0.00002 -0.00003 1.97696 A37 2.10068 0.00002 -0.00031 0.00009 -0.00022 2.10046 A38 2.20482 -0.00002 0.00036 -0.00011 0.00026 2.20508 A39 2.08504 0.00003 -0.00002 0.00004 0.00003 2.08506 A40 2.03257 -0.00000 -0.00010 0.00002 -0.00008 2.03249 A41 2.16558 -0.00002 0.00012 -0.00006 0.00005 2.16563 A42 2.13612 -0.00000 0.00002 -0.00001 0.00001 2.13612 A43 2.06506 -0.00003 0.00020 -0.00015 0.00005 2.06511 A44 2.08197 0.00003 -0.00022 0.00016 -0.00006 2.08191 A45 1.99631 -0.00000 -0.00017 0.00002 -0.00015 1.99616 A46 2.08295 0.00001 -0.00008 0.00001 -0.00007 2.08288 A47 2.20393 -0.00001 0.00025 -0.00003 0.00022 2.20415 A48 2.04288 -0.00001 -0.00000 -0.00002 -0.00002 2.04286 A49 2.11280 0.00001 -0.00014 0.00004 -0.00010 2.11270 A50 2.12750 0.00000 0.00014 -0.00002 0.00012 2.12763 A51 2.06389 -0.00001 0.00005 -0.00004 0.00001 2.06390 A52 2.11850 0.00001 -0.00012 0.00007 -0.00006 2.11845 A53 2.10079 0.00000 0.00007 -0.00002 0.00005 2.10084 A54 1.92587 -0.00001 -0.00000 -0.00002 -0.00002 1.92585 A55 2.14689 0.00003 -0.00011 0.00010 -0.00001 2.14688 A56 2.21041 -0.00001 0.00011 -0.00008 0.00003 2.21045 A57 1.92703 -0.00003 0.00020 -0.00008 0.00012 1.92715 A58 2.10164 0.00004 -0.00035 0.00014 -0.00021 2.10143 A59 2.25452 -0.00001 0.00015 -0.00006 0.00009 2.25460 A60 2.06567 -0.00002 0.00009 -0.00006 0.00003 2.06570 A61 2.08210 -0.00001 -0.00001 -0.00002 -0.00003 2.08207 A62 2.13542 0.00004 -0.00008 0.00008 0.00000 2.13542 A63 2.12138 -0.00003 0.00027 -0.00007 0.00020 2.12158 A64 2.09430 0.00002 -0.00006 0.00001 -0.00005 2.09425 A65 2.06751 0.00001 -0.00021 0.00006 -0.00015 2.06735 A66 1.99629 -0.00000 -0.00007 0.00000 -0.00006 1.99623 A67 2.12708 0.00000 0.00011 -0.00001 0.00010 2.12718 A68 2.15981 0.00000 -0.00004 0.00001 -0.00004 2.15977 A69 2.11250 -0.00000 0.00007 -0.00002 0.00004 2.11254 A70 2.10151 -0.00000 0.00026 -0.00002 0.00025 2.10175 A71 2.06917 0.00001 -0.00033 0.00004 -0.00029 2.06888 A72 2.11222 -0.00002 0.00018 -0.00007 0.00011 2.11233 A73 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 A74 2.09186 0.00002 -0.00018 0.00009 -0.00009 2.09177 A75 2.09263 0.00001 0.00008 0.00001 0.00009 2.09272 A76 2.09676 -0.00000 -0.00013 0.00003 -0.00011 2.09665 A77 2.09380 -0.00001 0.00005 -0.00003 0.00002 2.09381 A78 2.09270 0.00001 -0.00001 0.00004 0.00003 2.09273 A79 2.09734 -0.00001 -0.00001 -0.00003 -0.00004 2.09730 A80 2.09314 -0.00000 0.00002 -0.00001 0.00001 2.09315 A81 2.08881 -0.00001 -0.00011 -0.00000 -0.00011 2.08870 A82 2.09662 0.00000 0.00010 -0.00001 0.00009 2.09671 A83 2.09776 0.00001 0.00001 0.00001 0.00002 2.09778 A84 3.14122 0.00001 0.00006 -0.00002 0.00004 3.14126 A85 3.14123 -0.00000 -0.00002 0.00018 0.00015 3.14138 D1 0.00903 0.00000 0.00014 -0.00012 0.00002 0.00905 D2 3.11326 -0.00000 0.00025 -0.00001 0.00024 3.11351 D3 -0.00554 -0.00000 0.00010 0.00011 0.00020 -0.00533 D4 3.13374 0.00000 0.00096 0.00015 0.00112 3.13486 D5 -2.77734 -0.00000 0.00088 -0.00001 0.00088 -2.77647 D6 -0.69735 0.00000 0.00100 -0.00003 0.00096 -0.69639 D7 1.42927 0.00000 0.00078 0.00003 0.00081 1.43008 D8 -3.14040 -0.00000 0.00019 -0.00015 0.00004 -3.14035 D9 -0.00366 0.00000 -0.00000 0.00008 0.00007 -0.00359 D10 -1.00484 -0.00000 0.00038 -0.00045 -0.00007 -1.00491 D11 1.08863 -0.00001 0.00076 -0.00061 0.00014 1.08878 D12 3.13549 -0.00001 0.00063 -0.00055 0.00008 3.13557 D13 2.14276 -0.00001 0.00062 -0.00073 -0.00011 2.14265 D14 -2.04695 -0.00001 0.00100 -0.00089 0.00011 -2.04685 D15 -0.00009 -0.00001 0.00087 -0.00083 0.00004 -0.00005 D16 0.00007 -0.00000 0.00005 -0.00015 -0.00010 -0.00003 D17 -3.13696 0.00000 -0.00018 0.00009 -0.00008 -3.13704 D18 3.13619 0.00000 -0.00017 0.00010 -0.00007 3.13612 D19 -0.00084 0.00001 -0.00039 0.00035 -0.00005 -0.00089 D20 -0.00987 -0.00000 -0.00034 0.00010 -0.00024 -0.01012 D21 -3.11145 0.00000 -0.00044 -0.00003 -0.00047 -3.11192 D22 0.00558 -0.00000 0.00043 -0.00001 0.00041 0.00599 D23 -3.13457 -0.00000 -0.00029 -0.00003 -0.00032 -3.13489 D24 0.00619 -0.00000 -0.00004 0.00002 -0.00003 0.00617 D25 -3.13854 -0.00000 0.00000 -0.00005 -0.00005 -3.13858 D26 0.00347 0.00000 -0.00007 0.00015 0.00008 0.00355 D27 3.14029 -0.00000 0.00016 -0.00010 0.00006 3.14035 D28 -0.00619 0.00000 0.00007 -0.00010 -0.00003 -0.00622 D29 3.13861 -0.00000 0.00003 -0.00004 -0.00001 3.13859 D30 -0.92216 -0.00001 -0.00006 0.00025 0.00019 -0.92197 D31 1.26593 -0.00000 0.00007 0.00021 0.00028 1.26622 D32 -2.97599 -0.00001 0.00014 0.00015 0.00029 -2.97570 D33 -2.98955 0.00001 -0.00034 0.00038 0.00004 -2.98951 D34 -0.80146 0.00001 -0.00022 0.00035 0.00013 -0.80133 D35 1.23980 0.00001 -0.00015 0.00028 0.00014 1.23994 D36 1.16520 -0.00000 -0.00006 0.00021 0.00015 1.16535 D37 -2.92989 -0.00000 0.00006 0.00018 0.00024 -2.92965 D38 -0.88863 -0.00001 0.00013 0.00011 0.00024 -0.88839 D39 1.14080 0.00001 -0.00075 0.00033 -0.00042 1.14038 D40 -0.94614 0.00000 -0.00086 0.00039 -0.00047 -0.94661 D41 -3.04133 0.00001 -0.00088 0.00039 -0.00049 -3.04182 D42 -3.09419 -0.00000 -0.00054 0.00022 -0.00031 -3.09451 D43 1.10206 -0.00000 -0.00064 0.00028 -0.00036 1.10169 D44 -0.99313 -0.00000 -0.00066 0.00028 -0.00038 -0.99351 D45 -0.98074 0.00001 -0.00063 0.00033 -0.00030 -0.98104 D46 -3.06768 0.00000 -0.00073 0.00039 -0.00035 -3.06803 D47 1.12032 0.00000 -0.00075 0.00039 -0.00036 1.11995 D48 -3.10421 0.00000 -0.00029 0.00011 -0.00018 -3.10439 D49 0.04745 0.00000 -0.00039 0.00008 -0.00031 0.04714 D50 1.12519 0.00001 -0.00041 0.00019 -0.00022 1.12497 D51 -2.00633 0.00001 -0.00051 0.00016 -0.00035 -2.00668 D52 -0.99617 -0.00001 -0.00024 0.00005 -0.00019 -0.99636 D53 2.15550 -0.00001 -0.00034 0.00002 -0.00033 2.15517 D54 1.12801 -0.00000 -0.00059 0.00050 -0.00009 1.12792 D55 -0.98158 0.00000 -0.00055 0.00052 -0.00003 -0.98161 D56 -3.06334 -0.00000 -0.00059 0.00051 -0.00008 -3.06341 D57 -1.09288 -0.00000 -0.00072 0.00053 -0.00019 -1.09307 D58 3.08072 0.00000 -0.00068 0.00055 -0.00013 3.08059 D59 0.99896 -0.00000 -0.00072 0.00054 -0.00017 0.99879 D60 -3.12198 0.00001 -0.00063 0.00057 -0.00007 -3.12205 D61 1.05162 0.00001 -0.00059 0.00059 -0.00001 1.05161 D62 -1.03014 0.00001 -0.00063 0.00058 -0.00005 -1.03019 D63 1.92104 0.00000 0.00090 -0.00008 0.00082 1.92186 D64 -1.26315 0.00000 0.00101 0.00006 0.00107 -1.26208 D65 -2.15960 0.00000 0.00096 -0.00010 0.00086 -2.15874 D66 0.93939 -0.00000 0.00107 0.00004 0.00110 0.94049 D67 -0.11488 -0.00000 0.00077 -0.00005 0.00072 -0.11416 D68 2.98411 -0.00000 0.00088 0.00008 0.00096 2.98507 D69 0.00675 0.00000 -0.00017 0.00004 -0.00013 0.00662 D70 -3.13529 -0.00000 -0.00020 0.00003 -0.00017 -3.13545 D71 3.13873 0.00000 -0.00008 0.00007 -0.00001 3.13873 D72 -0.00330 0.00000 -0.00010 0.00006 -0.00004 -0.00335 D73 3.13534 -0.00000 0.00018 -0.00004 0.00014 3.13549 D74 0.00295 -0.00000 0.00021 -0.00008 0.00013 0.00308 D75 0.00311 -0.00000 0.00009 -0.00007 0.00002 0.00313 D76 -3.12929 -0.00000 0.00012 -0.00011 0.00001 -3.12928 D77 -3.14049 -0.00000 0.00004 -0.00004 0.00000 -3.14049 D78 0.00155 -0.00000 -0.00000 -0.00001 -0.00002 0.00154 D79 0.00154 -0.00000 0.00007 -0.00003 0.00004 0.00157 D80 -3.13961 0.00000 0.00002 -0.00000 0.00002 -3.13959 D81 -0.00124 0.00000 -0.00003 0.00004 0.00001 -0.00123 D82 -3.14026 0.00000 -0.00003 0.00001 -0.00002 -3.14028 D83 3.13107 0.00000 -0.00006 0.00008 0.00002 3.13109 D84 -0.00794 0.00000 -0.00006 0.00005 -0.00001 -0.00796 D85 0.00139 0.00000 -0.00031 -0.00008 -0.00039 0.00101 D86 -3.13763 -0.00000 -0.00127 -0.00013 -0.00140 -3.13903 D87 3.14142 0.00000 0.00047 -0.00006 0.00041 -3.14136 D88 0.00240 -0.00000 -0.00049 -0.00011 -0.00061 0.00179 D89 -3.05549 -0.00001 -0.01318 -0.00017 -0.01335 -3.06883 D90 0.08705 -0.00001 -0.01325 -0.00016 -0.01341 0.07364 D91 0.08774 -0.00001 -0.01399 -0.00018 -0.01418 0.07356 D92 -3.05291 -0.00001 -0.01406 -0.00018 -0.01424 -3.06715 D93 -3.14146 0.00000 0.00003 0.00000 0.00003 -3.14143 D94 0.00059 -0.00000 -0.00001 -0.00000 -0.00001 0.00058 D95 -0.00032 0.00000 0.00007 -0.00002 0.00005 -0.00027 D96 -3.14146 -0.00000 0.00004 -0.00002 0.00001 -3.14144 D97 3.14134 -0.00000 -0.00004 -0.00001 -0.00005 3.14128 D98 -0.00072 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D99 -0.00280 0.00000 -0.00005 0.00003 -0.00002 -0.00282 D100 3.13833 0.00000 -0.00001 0.00003 0.00002 3.13834 D101 -3.13728 -0.00000 -0.00071 -0.00002 -0.00073 -3.13801 D102 0.00999 -0.00000 -0.00143 -0.00004 -0.00147 0.00852 D103 0.00339 -0.00000 -0.00065 -0.00002 -0.00067 0.00272 D104 -3.13253 -0.00000 -0.00136 -0.00005 -0.00141 -3.13394 D105 3.13809 0.00000 0.00060 0.00003 0.00063 3.13871 D106 -0.00234 -0.00000 0.00043 -0.00006 0.00037 -0.00196 D107 -0.00259 0.00000 0.00054 0.00003 0.00057 -0.00203 D108 3.14017 -0.00000 0.00037 -0.00005 0.00031 3.14048 D109 -0.00190 0.00000 0.00034 0.00001 0.00035 -0.00156 D110 -3.14057 -0.00000 -0.00010 -0.00001 -0.00011 -3.14068 D111 3.13412 0.00000 0.00104 0.00003 0.00107 3.13519 D112 -0.00455 0.00000 0.00060 0.00002 0.00062 -0.00393 D113 0.00032 -0.00000 -0.00012 -0.00002 -0.00014 0.00018 D114 -3.14020 -0.00000 -0.00021 -0.00002 -0.00023 -3.14043 D115 3.14074 0.00000 0.00006 0.00006 0.00012 3.14085 D116 0.00021 0.00000 -0.00004 0.00007 0.00003 0.00024 D117 -0.00044 -0.00000 0.00009 0.00000 0.00010 -0.00034 D118 3.14139 -0.00000 -0.00007 -0.00000 -0.00008 3.14131 D119 3.13824 0.00000 0.00053 0.00002 0.00055 3.13878 D120 -0.00312 0.00000 0.00037 0.00001 0.00037 -0.00275 D121 0.00122 0.00000 -0.00021 0.00001 -0.00020 0.00102 D122 -3.14060 0.00000 -0.00004 0.00001 -0.00003 -3.14063 D123 -3.14143 -0.00000 -0.00011 0.00000 -0.00011 -3.14154 D124 -0.00007 0.00000 0.00005 0.00001 0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.049242 0.001800 NO RMS Displacement 0.007448 0.001200 NO Predicted change in Energy=-2.101028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750588 -1.706983 2.552112 2 9 0 -3.579116 -1.149112 1.749696 3 9 0 -7.061762 -1.202165 -1.394224 4 8 0 -0.921430 0.299877 -1.306486 5 7 0 -2.141286 2.081070 0.709006 6 7 0 1.561765 -1.011798 0.216310 7 7 0 -1.828293 2.806686 -0.399250 8 7 0 -3.449835 3.839605 0.777588 9 7 0 8.715674 0.915188 -1.615154 10 6 0 -1.589294 -0.202098 -0.159523 11 6 0 -0.888235 -1.553702 0.233010 12 6 0 -1.451815 0.826716 0.996792 13 6 0 -3.075368 -0.470814 -0.479750 14 6 0 -0.812603 -2.523387 -0.959786 15 6 0 0.483384 -1.369547 0.842903 16 6 0 -3.992204 -0.928271 0.467747 17 6 0 -3.578269 -0.273226 -1.770455 18 6 0 2.668461 -0.967502 1.045073 19 6 0 -5.326897 -1.181434 0.197279 20 6 0 -4.911257 -0.512336 -2.096646 21 6 0 -3.109303 2.715741 1.394310 22 6 0 2.413937 -1.313340 2.348986 23 6 0 -5.758914 -0.962787 -1.099869 24 6 0 3.973265 -0.569513 0.486904 25 6 0 -2.642344 3.847129 -0.314510 26 6 0 5.143858 -0.591545 1.264919 27 6 0 4.067247 -0.154762 -0.851866 28 6 0 6.364281 -0.211091 0.730363 29 6 0 5.283632 0.227624 -1.398258 30 6 0 6.443393 0.202826 -0.609407 31 6 0 7.698490 0.596259 -1.165182 32 1 0 -1.514578 -2.009155 1.001702 33 1 0 -0.394582 1.048140 1.144488 34 1 0 -1.863666 0.438162 1.925367 35 1 0 -0.179162 -2.119254 -1.748345 36 1 0 -1.806956 -2.711116 -1.368625 37 1 0 -0.393796 -3.476989 -0.631784 38 1 0 -1.097947 1.256404 -1.367489 39 1 0 -2.899100 0.069678 -2.538687 40 1 0 -5.995843 -1.533831 0.970900 41 1 0 -5.282576 -0.355077 -3.100959 42 1 0 -3.523034 2.335770 2.315445 43 1 0 3.091442 -1.358121 3.186449 44 1 0 -2.648017 4.628538 -1.058985 45 1 0 5.109311 -0.912440 2.298230 46 1 0 3.173630 -0.134648 -1.460609 47 1 0 7.256835 -0.234541 1.342744 48 1 0 5.339892 0.545988 -2.431696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438629 0.000000 3 F 8.767053 4.692108 0.000000 4 O 4.659604 4.301524 6.321986 0.000000 5 N 5.109729 3.685711 6.278080 2.953456 0.000000 6 N 2.568514 5.366449 8.774695 3.194629 4.849862 7 N 5.977824 4.830288 6.667088 2.815949 1.361144 8 N 7.180330 5.084192 6.571319 4.823471 2.193046 9 N 9.363999 12.912993 15.920411 9.661659 11.163986 10 C 3.884932 2.915706 5.698467 1.418994 2.504375 11 C 2.843848 3.115264 6.394052 2.409752 3.874052 12 C 3.699897 2.999362 6.426882 2.421560 1.459998 13 C 5.035697 2.384173 4.154813 2.432469 2.966102 14 C 3.929823 4.108956 6.402058 2.846553 5.074573 15 C 1.762572 4.168305 7.871593 3.062735 4.337462 16 C 5.238802 1.364846 3.600575 3.753119 3.541220 17 C 6.283252 3.627484 3.624803 2.757265 3.708821 18 C 2.548772 6.289809 10.034066 4.474751 5.704420 19 C 6.538904 2.337901 2.354372 4.885052 4.588454 20 C 7.422575 4.120003 2.365150 4.147621 4.719128 21 C 5.983290 3.909490 6.224776 4.232905 1.345179 22 C 1.721321 6.025181 10.188859 5.204768 5.912835 23 C 7.500961 3.592529 1.356967 5.003825 5.062047 24 C 3.993066 7.679130 11.212079 5.284896 6.668033 25 C 7.111799 5.486430 6.796500 4.065533 2.101811 26 C 4.711889 8.754208 12.506841 6.647892 7.779797 27 C 4.999669 8.137796 11.191338 5.029938 6.780940 28 C 6.088515 10.039425 13.629187 7.582310 8.809037 29 C 6.316377 9.505436 12.427915 6.206161 7.937584 30 C 6.786060 10.384786 13.600704 7.398375 8.886098 31 C 8.209540 11.778252 14.871174 8.626171 10.126127 32 H 2.761532 2.358280 6.096142 3.318311 4.148298 33 H 3.299019 3.916050 7.480657 2.616245 2.075468 34 H 3.439300 2.343730 6.382050 3.369244 2.062948 35 H 4.419088 4.973645 6.952455 2.568734 5.247020 36 H 4.787640 3.912075 5.467227 3.139124 5.233868 37 H 3.818342 4.608332 7.086460 3.872769 5.978584 38 H 5.249955 4.653982 6.450765 0.974589 2.465859 39 H 6.510990 4.509778 4.500570 2.341472 3.894545 40 H 6.931418 2.568093 2.615339 5.856505 5.290908 41 H 8.377586 5.202031 2.606915 4.761166 5.506210 42 H 5.887590 3.530952 6.229063 4.902202 2.134185 43 H 2.450242 6.826733 11.139768 6.248084 6.734033 44 H 8.045457 6.491293 7.320563 4.666869 3.142000 45 H 4.437817 8.708942 12.722153 7.129763 8.003618 46 H 4.944219 7.545513 10.291125 4.120932 6.153452 47 H 6.779522 10.882090 14.609912 8.613248 9.699916 48 H 7.139744 9.995304 12.567156 6.366382 8.257634 6 7 8 9 10 6 N 0.000000 7 N 5.143172 0.000000 8 N 6.997662 2.254167 0.000000 9 N 7.631903 10.781068 12.738800 0.000000 10 C 3.275062 3.027767 4.546994 10.467070 0.000000 11 C 2.509270 4.505158 5.995509 10.086932 1.572387 12 C 3.615377 2.451723 3.621827 10.497996 1.553841 13 C 4.720186 3.507661 4.505646 11.926391 1.543752 14 C 3.050529 5.454861 7.103600 10.150930 2.575277 15 C 1.297501 4.932313 6.527614 8.890031 2.581431 16 C 5.560285 4.402737 4.808618 13.008727 2.587426 17 C 5.559917 3.798484 4.839876 12.352226 2.560505 18 C 1.383325 6.045772 7.785459 6.869505 4.490587 19 C 6.890776 5.338649 5.391749 14.313439 3.880217 20 C 6.891969 4.837533 5.416306 13.709956 3.857995 21 C 6.091067 2.205927 1.326416 12.334056 3.638490 22 C 2.316340 6.521038 7.962786 7.771269 4.853178 23 C 7.438217 5.490863 5.649749 14.604999 4.341501 24 C 2.466612 6.770677 8.638706 5.395685 5.612034 25 C 6.447129 1.323776 1.358225 11.802225 4.186786 26 C 3.756007 7.932738 9.681123 4.829382 6.893188 27 C 2.855338 6.613050 8.666984 4.830659 5.698951 28 C 4.895870 8.803481 10.617309 3.506993 8.003208 29 C 4.242086 7.630797 9.698153 3.506950 6.996873 30 C 5.097785 8.674390 10.631363 2.585004 8.055459 31 C 6.492593 9.809803 11.771950 1.157088 9.376122 32 H 3.327979 5.025277 6.164693 10.957088 2.149298 33 H 2.988670 2.744292 4.154692 9.519982 2.165844 34 H 4.093511 3.318885 3.924684 11.166256 2.198177 35 H 2.849062 5.366989 7.251596 9.399132 2.861523 36 H 4.092430 5.602346 7.086412 11.132682 2.793649 37 H 3.258934 6.449529 8.053463 10.160742 3.518119 38 H 3.837607 1.968316 4.099471 9.822674 1.956485 39 H 5.353402 3.635248 5.051073 11.682071 2.729446 40 H 7.613105 6.171375 5.949231 15.136516 4.740153 41 H 7.634171 5.406298 5.999786 14.134079 4.723959 42 H 6.439546 3.234730 2.152180 12.932658 4.038019 43 H 3.358806 7.376086 8.695244 7.736621 5.868663 44 H 7.152764 2.103888 2.153678 11.967947 5.026428 45 H 4.114529 8.320976 9.907233 5.626779 7.170526 46 H 2.485872 5.898912 8.042046 5.642720 4.937896 47 H 5.857202 9.737719 11.469562 3.492742 8.972840 48 H 4.869587 7.786172 9.920016 3.492700 7.330486 11 12 13 14 15 11 C 0.000000 12 C 2.562690 0.000000 13 C 2.542484 2.549448 0.000000 14 C 1.539081 3.931918 3.092506 0.000000 15 C 1.512356 2.931254 3.901518 2.502122 0.000000 16 C 3.175042 3.132642 1.395567 3.833029 4.512910 17 C 3.590234 3.659144 1.399239 3.656408 4.952634 18 C 3.695019 4.494244 5.963502 4.307905 2.230936 19 C 4.454389 4.437132 2.456162 4.849586 5.849066 20 C 4.764078 4.830129 2.446745 4.704863 6.203056 21 C 4.950748 2.544347 3.696943 6.185876 5.468183 22 C 3.929309 4.620857 6.232501 4.777316 2.449180 23 C 5.084217 5.113649 2.797857 5.188554 6.550275 24 C 4.966616 5.625028 7.115293 5.367968 3.598064 25 C 5.704880 3.501394 4.342747 6.659416 6.190597 26 C 6.194895 6.751760 8.403221 6.645356 4.743775 27 C 5.262204 5.902617 7.159281 5.425401 4.146326 28 C 7.392493 7.889195 9.520441 7.727288 5.994967 29 C 6.627677 7.173662 8.438267 6.702567 5.533185 30 C 7.586028 8.081054 9.543449 7.759155 6.332714 31 C 8.961536 9.405069 10.848247 9.067144 7.743033 32 H 1.091160 2.836570 2.645233 2.145842 2.103846 33 H 2.800727 1.090223 3.483101 4.166356 2.589785 34 H 2.789814 1.087588 2.842367 4.266101 3.154074 35 H 2.179082 4.223051 3.565766 1.089219 2.777695 36 H 2.179195 4.270548 2.723585 1.091389 3.454898 37 H 2.165957 4.721604 4.031256 1.091944 2.717620 38 H 3.240721 2.428925 2.771562 3.812410 3.779161 39 H 3.789623 3.894528 2.135982 3.683801 4.994769 40 H 5.160673 5.120649 3.429806 5.618963 6.482574 41 H 5.644669 5.732620 3.428688 5.409885 7.059001 42 H 5.138745 2.882020 3.986281 6.456391 5.652357 43 H 4.959726 5.496299 7.228961 5.812975 3.506324 44 H 6.556385 4.484525 5.149907 7.384350 7.028505 45 H 6.375493 6.911352 8.654547 6.948301 4.870947 46 H 4.623938 5.325203 6.334435 4.674073 3.750809 47 H 8.325495 8.779895 10.494367 8.698063 6.886053 48 H 7.092173 7.613188 8.698309 7.031414 6.162625 16 17 18 19 20 16 C 0.000000 17 C 2.368539 0.000000 18 C 6.685754 6.887007 0.000000 19 C 1.385153 2.784694 8.043026 0.000000 20 C 2.755680 1.392993 8.217646 2.425395 0.000000 21 C 3.862234 4.378309 6.860817 4.640967 5.084711 22 C 6.687749 7.345623 1.372799 8.035406 8.606028 23 C 2.362177 2.383357 8.696060 1.384572 1.383832 24 C 7.973567 7.887277 1.473927 9.324771 9.252715 25 C 5.023793 4.469123 7.296149 5.723216 5.227706 26 C 9.176955 9.240689 2.513417 10.541562 10.602440 27 C 8.203320 7.701413 2.493096 9.508139 9.071431 28 C 10.384609 10.252427 3.785536 11.743482 11.628434 29 C 9.532009 8.883844 3.773236 10.821946 10.245538 30 C 10.551840 10.099920 4.284516 11.878832 11.473945 31 C 11.902226 11.326414 5.712422 13.216550 12.692609 32 H 2.755367 3.867445 4.311002 3.983214 4.835044 33 H 4.160176 4.514285 3.668096 5.495083 5.774114 34 H 2.919327 4.135824 4.826074 4.195634 5.134963 35 H 4.568237 3.868105 4.151948 5.582484 5.009612 36 H 3.365428 3.040119 5.375453 4.145113 3.873155 37 H 4.544610 4.658492 4.299627 5.503854 5.598432 38 H 4.064188 2.941793 4.995203 5.125970 4.266314 39 H 3.351033 1.081218 6.702001 3.865875 2.140774 40 H 2.152774 3.866370 8.683110 1.081741 3.410223 41 H 3.837874 2.163701 8.987972 3.400472 1.082245 42 H 3.779957 4.848143 7.131625 4.484559 5.431888 43 H 7.599615 8.380510 2.217428 8.935031 9.626506 44 H 5.917422 5.039727 8.000480 6.519998 5.712056 45 H 9.283776 9.614408 2.744300 10.648981 10.949283 46 H 7.463081 6.760426 2.688361 8.723721 8.118657 47 H 11.304325 11.273553 4.656073 12.671188 12.647887 48 H 9.882724 8.980086 4.638439 11.120966 10.311079 21 22 23 24 25 21 C 0.000000 22 C 6.902977 0.000000 23 C 5.174257 8.877668 0.000000 24 C 7.859966 2.540105 9.868527 0.000000 25 C 2.101941 7.700041 5.784902 7.994703 0.000000 26 C 8.892107 3.024675 11.162459 1.405731 9.100625 27 C 8.049098 3.784335 9.862447 1.404691 7.830868 28 C 9.937604 4.409094 12.283593 2.429958 9.933791 29 C 9.188609 4.965033 11.110533 2.430293 8.780457 30 C 10.078871 5.223731 12.267661 2.810683 9.793801 31 C 11.307148 6.627401 13.547569 4.238598 10.873116 32 H 5.002193 4.211005 4.850348 5.696842 6.107400 33 H 3.195781 3.862018 6.152807 4.703967 3.874978 34 H 2.649717 4.641670 5.127151 6.095437 4.152643 35 H 6.468321 4.915464 5.735117 4.963939 6.612176 36 H 6.227415 5.795718 4.329764 6.437423 6.694745 37 H 7.058962 4.631386 5.943468 5.364336 7.668073 38 H 3.715206 5.722684 5.169240 5.699995 3.194649 39 H 4.744923 7.350541 3.363735 7.536058 4.391130 40 H 5.154634 8.524796 2.161091 10.027327 6.469387 41 H 5.861782 9.479266 2.144894 9.929217 5.691544 42 H 1.078907 6.968842 5.248239 8.244922 3.158557 43 H 7.632650 1.078129 9.841627 2.947381 8.498685 44 H 3.144875 8.517251 6.398615 8.558674 1.079294 45 H 9.029197 2.725498 11.387183 2.165433 9.464041 46 H 7.466628 4.059490 8.978101 2.149728 7.140984 47 H 10.777925 5.062607 13.262973 3.409765 10.835141 48 H 9.525495 5.905356 11.279790 3.410314 8.893599 26 27 28 29 30 26 C 0.000000 27 C 2.414674 0.000000 28 C 1.385614 2.789801 0.000000 29 C 2.789818 1.387211 2.427200 0.000000 30 C 2.415142 2.415104 1.404482 1.402836 0.000000 31 C 3.720540 3.721307 2.454592 2.453927 1.427916 32 H 6.812758 6.166949 8.085980 7.548420 8.415333 33 H 5.777316 5.033917 6.887625 6.275422 7.109754 34 H 7.113500 6.575737 8.339585 7.885092 8.688365 35 H 6.304617 4.763916 7.252705 5.955881 7.109675 36 H 7.729292 6.427150 8.799148 7.675514 8.782695 37 H 6.526016 5.566555 7.628443 6.822377 7.764579 38 H 7.021725 5.379265 7.889194 6.464046 7.652224 39 H 8.921536 7.171174 9.827296 8.263331 9.540547 40 H 11.183349 10.319404 12.433027 11.659425 12.658908 41 H 11.306076 9.618614 12.261690 10.718372 12.000727 42 H 9.208030 8.593427 10.332376 9.787402 10.603485 43 H 2.914160 4.325304 4.249648 5.323516 5.299118 44 H 9.662459 8.247280 10.384859 9.077126 10.121403 45 H 1.082543 3.403392 2.127215 3.872229 3.387911 46 H 3.393973 1.081445 3.871234 2.141783 3.395554 47 H 2.144337 3.872487 1.082688 3.408845 2.159600 48 H 3.872644 2.146285 3.408983 1.082827 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.816527 0.000000 33 H 8.428320 3.259115 0.000000 34 H 10.050439 2.639011 1.772020 0.000000 35 H 8.352933 3.059120 4.295029 4.782686 0.000000 36 H 10.066461 2.489314 4.737357 4.557582 1.773190 37 H 9.075294 2.465556 4.861269 4.901832 1.770938 38 H 8.823493 4.055925 2.616893 3.478326 3.519131 39 H 10.699193 4.332759 4.560239 4.597356 3.579682 40 H 14.022657 4.506509 6.170157 4.677035 6.447542 41 H 13.159041 5.810819 6.624601 6.130427 5.566571 42 H 11.877006 4.963687 3.579993 2.550800 6.895151 43 H 6.631831 5.139298 4.702345 5.419414 5.968950 44 H 11.104988 7.042023 4.769960 5.203924 7.218252 45 H 4.579874 6.838105 5.955487 7.112353 6.767505 46 H 4.593023 5.617477 4.573582 6.096499 3.906747 47 H 2.678616 8.955627 7.760719 9.163816 8.270492 48 H 2.677605 8.080887 6.776831 8.419434 6.166882 36 37 38 39 40 36 H 0.000000 37 H 1.768197 0.000000 38 H 4.030374 4.841705 0.000000 39 H 3.208526 4.742539 2.454419 0.000000 40 H 4.940259 6.142263 6.102693 4.947551 0.000000 41 H 4.542228 6.304231 4.807589 2.485463 4.298634 42 H 6.479842 7.229555 4.539833 5.393242 4.785018 43 H 6.824485 5.587073 6.717520 8.408471 9.355121 44 H 7.394173 8.423989 3.724135 4.799559 7.300902 45 H 8.032174 6.741371 7.528044 9.407177 11.201446 46 H 5.608288 4.958299 4.493336 6.171066 9.589014 47 H 9.779431 8.540749 8.909022 10.876630 13.321408 48 H 7.925672 7.231819 6.563764 8.253442 12.016747 41 42 43 44 45 41 H 0.000000 42 H 6.298737 0.000000 43 H 10.519590 7.625928 0.000000 44 H 5.995581 4.172436 9.316930 0.000000 45 H 11.724045 9.223262 2.249302 10.106902 0.000000 46 H 8.616656 8.075077 4.806119 7.532650 4.298917 47 H 13.304055 11.124668 4.691714 11.292650 2.446295 48 H 10.681604 10.212254 6.343872 9.075144 4.955036 46 47 48 46 H 0.000000 47 H 4.953921 0.000000 48 H 2.469608 4.304683 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701035 0.0615949 0.0586529 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9461918583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.06D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000043 -0.000357 0.000050 Rot= 1.000000 -0.000279 -0.000025 0.000030 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2533 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1455 724. Error on total polarization charges = 0.02219 SCF Done: E(RB3LYP) = -1795.82531498 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000065394 -0.000003510 -0.000090536 2 9 -0.000017608 0.000006464 -0.000035369 3 9 -0.000048584 -0.000010071 -0.000004238 4 8 0.000067229 0.000026368 -0.000032454 5 7 -0.000001209 -0.000048755 0.000080769 6 7 0.000023785 0.000003123 0.000029448 7 7 0.000079793 -0.000016764 -0.000065120 8 7 0.000054411 -0.000055180 -0.000038937 9 7 -0.000080731 -0.000016375 0.000033543 10 6 -0.000014704 0.000001795 0.000090257 11 6 -0.000004683 -0.000016526 -0.000041982 12 6 -0.000003430 0.000049972 -0.000022778 13 6 -0.000045676 0.000007163 -0.000154567 14 6 0.000013522 -0.000043179 -0.000052080 15 6 0.000023870 -0.000010849 0.000125095 16 6 -0.000046748 -0.000035300 0.000115825 17 6 0.000008200 -0.000000498 0.000018641 18 6 -0.000095107 -0.000021930 -0.000039239 19 6 0.000024974 -0.000010450 0.000049571 20 6 -0.000076198 -0.000028509 0.000026718 21 6 -0.000035196 0.000030297 -0.000024004 22 6 0.000061676 0.000012685 0.000049870 23 6 0.000116804 0.000050110 -0.000068936 24 6 0.000072225 0.000007336 0.000005141 25 6 -0.000086062 0.000035745 0.000102209 26 6 0.000031918 0.000014342 -0.000013638 27 6 -0.000007244 0.000028106 -0.000095262 28 6 -0.000063553 -0.000026166 0.000035153 29 6 0.000003906 -0.000018312 0.000061748 30 6 -0.000025076 0.000014415 -0.000039917 31 6 0.000091740 0.000015449 -0.000034620 32 1 0.000014185 0.000000613 0.000011417 33 1 0.000003890 -0.000015596 -0.000026454 34 1 0.000004929 0.000016483 0.000000494 35 1 -0.000004339 0.000010545 0.000016485 36 1 0.000007818 0.000003629 0.000001814 37 1 -0.000013553 0.000009417 0.000002209 38 1 -0.000006869 0.000010364 -0.000008901 39 1 0.000023879 0.000008670 0.000027855 40 1 -0.000007091 -0.000000849 -0.000005963 41 1 -0.000011371 -0.000000738 0.000001836 42 1 -0.000007101 0.000022043 0.000010215 43 1 0.000023057 -0.000004711 -0.000015760 44 1 0.000001669 -0.000003470 0.000002527 45 1 -0.000007965 -0.000001385 0.000013486 46 1 0.000008845 -0.000006404 0.000015701 47 1 0.000016987 0.000001052 0.000004793 48 1 -0.000003821 0.000009340 -0.000022068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154567 RMS 0.000042030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089005 RMS 0.000021407 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= -4.76D-07 DEPred=-2.10D-07 R= 2.26D+00 Trust test= 2.26D+00 RLast= 2.80D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.00048 0.00071 0.00259 0.00327 0.00641 Eigenvalues --- 0.00771 0.00887 0.01217 0.01401 0.01496 Eigenvalues --- 0.01623 0.01754 0.01759 0.02003 0.02034 Eigenvalues --- 0.02050 0.02110 0.02115 0.02139 0.02152 Eigenvalues --- 0.02155 0.02161 0.02163 0.02188 0.02191 Eigenvalues --- 0.02227 0.02239 0.02280 0.02284 0.02297 Eigenvalues --- 0.02364 0.02470 0.02493 0.02908 0.03148 Eigenvalues --- 0.03638 0.04567 0.04735 0.04815 0.05151 Eigenvalues --- 0.05444 0.05506 0.05631 0.05899 0.06116 Eigenvalues --- 0.07205 0.07745 0.08815 0.09464 0.12986 Eigenvalues --- 0.14540 0.15520 0.15950 0.15979 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16017 0.16025 0.16107 0.16572 0.17109 Eigenvalues --- 0.17622 0.18302 0.19044 0.20757 0.22031 Eigenvalues --- 0.22463 0.22681 0.23306 0.23654 0.23975 Eigenvalues --- 0.24018 0.24482 0.24788 0.24914 0.25002 Eigenvalues --- 0.25011 0.25325 0.25619 0.25765 0.25897 Eigenvalues --- 0.26949 0.27137 0.28006 0.28599 0.29827 Eigenvalues --- 0.30888 0.31421 0.32729 0.34098 0.34586 Eigenvalues --- 0.34724 0.34785 0.34859 0.35032 0.35272 Eigenvalues --- 0.35373 0.35590 0.35634 0.35685 0.35730 Eigenvalues --- 0.35788 0.35831 0.36097 0.36179 0.36288 Eigenvalues --- 0.36911 0.37881 0.40319 0.41047 0.41496 Eigenvalues --- 0.42201 0.42746 0.43714 0.44959 0.45208 Eigenvalues --- 0.45712 0.46474 0.46996 0.47351 0.47552 Eigenvalues --- 0.47665 0.48069 0.48686 0.49813 0.50797 Eigenvalues --- 0.51607 0.53155 0.54141 0.56350 0.61374 Eigenvalues --- 0.65063 0.84029 1.32938 Use linear search instead of GDIIS. RFO step: Lambda=-4.81323596D-04 EMin=-4.81183525D-04 I= 1 Eig= -4.81D-04 Dot1= -4.91D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.91D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.53D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13038683 RMS(Int)= 0.01188099 Iteration 2 RMS(Cart)= 0.04499994 RMS(Int)= 0.00090106 Iteration 3 RMS(Cart)= 0.00162919 RMS(Int)= 0.00006047 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00006047 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33078 -0.00007 0.00000 0.00793 0.00791 3.33868 R2 3.25283 0.00006 0.00000 -0.00146 -0.00143 3.25139 R3 2.57919 -0.00004 0.00000 0.00081 0.00081 2.58000 R4 2.56430 0.00005 0.00000 -0.01010 -0.01010 2.55420 R5 2.68151 0.00008 0.00000 -0.00402 -0.00402 2.67749 R6 1.84171 0.00001 0.00000 -0.00021 -0.00021 1.84150 R7 2.57219 0.00004 0.00000 -0.00508 -0.00503 2.56716 R8 2.75900 -0.00004 0.00000 0.00059 0.00059 2.75959 R9 2.54202 0.00002 0.00000 0.00453 0.00459 2.54661 R10 2.45192 -0.00001 0.00000 -0.00008 -0.00011 2.45181 R11 2.61410 -0.00006 0.00000 0.00247 0.00247 2.61658 R12 2.50157 0.00005 0.00000 -0.00026 -0.00030 2.50127 R13 2.50656 -0.00006 0.00000 -0.00206 -0.00207 2.50450 R14 2.56667 -0.00008 0.00000 0.00171 0.00164 2.56831 R15 2.18658 -0.00009 0.00000 0.00250 0.00250 2.18908 R16 2.97138 0.00004 0.00000 0.00216 0.00216 2.97354 R17 2.93633 0.00001 0.00000 0.00021 0.00021 2.93654 R18 2.91727 0.00009 0.00000 -0.00416 -0.00416 2.91311 R19 2.90844 0.00003 0.00000 -0.00191 -0.00191 2.90653 R20 2.85794 0.00002 0.00000 -0.00034 -0.00034 2.85760 R21 2.06199 0.00000 0.00000 -0.00176 -0.00176 2.06023 R22 2.06022 -0.00000 0.00000 0.00044 0.00044 2.06066 R23 2.05524 -0.00001 0.00000 -0.00026 -0.00026 2.05499 R24 2.63724 0.00009 0.00000 -0.00369 -0.00370 2.63354 R25 2.64418 -0.00004 0.00000 0.00216 0.00216 2.64634 R26 2.05832 -0.00001 0.00000 0.00034 0.00034 2.05867 R27 2.06243 -0.00001 0.00000 -0.00121 -0.00121 2.06121 R28 2.06347 -0.00001 0.00000 0.00011 0.00011 2.06359 R29 2.61756 -0.00003 0.00000 -0.00284 -0.00284 2.61472 R30 2.63238 0.00003 0.00000 -0.00237 -0.00237 2.63001 R31 2.04321 -0.00000 0.00000 -0.00042 -0.00042 2.04279 R32 2.59421 0.00002 0.00000 -0.00109 -0.00106 2.59315 R33 2.78532 0.00005 0.00000 0.00156 0.00156 2.78687 R34 2.61646 0.00004 0.00000 0.00363 0.00363 2.62009 R35 2.04419 0.00000 0.00000 0.00061 0.00061 2.04480 R36 2.61506 -0.00007 0.00000 0.00351 0.00351 2.61857 R37 2.04515 0.00000 0.00000 0.00091 0.00091 2.04605 R38 2.03884 0.00000 0.00000 -0.00097 -0.00097 2.03787 R39 2.03737 0.00000 0.00000 -0.00080 -0.00080 2.03657 R40 2.65645 -0.00001 0.00000 0.00152 0.00152 2.65797 R41 2.65448 0.00005 0.00000 0.00181 0.00180 2.65629 R42 2.03957 -0.00000 0.00000 -0.00069 -0.00069 2.03888 R43 2.61843 -0.00005 0.00000 0.00189 0.00190 2.62033 R44 2.04571 0.00001 0.00000 -0.00289 -0.00289 2.04281 R45 2.62145 -0.00003 0.00000 -0.00088 -0.00088 2.62057 R46 2.04364 -0.00002 0.00000 -0.00049 -0.00049 2.04314 R47 2.65409 0.00003 0.00000 0.00092 0.00093 2.65501 R48 2.04598 0.00002 0.00000 -0.00141 -0.00141 2.04457 R49 2.65097 -0.00002 0.00000 0.00088 0.00088 2.65186 R50 2.04625 0.00002 0.00000 -0.00115 -0.00115 2.04510 R51 2.69837 0.00001 0.00000 -0.00287 -0.00287 2.69550 A1 1.55907 0.00000 0.00000 -0.00163 -0.00163 1.55744 A2 1.88867 0.00001 0.00000 -0.00794 -0.00794 1.88073 A3 2.10587 -0.00003 0.00000 0.00891 0.00846 2.11433 A4 1.90578 -0.00000 0.00000 -0.00056 -0.00078 1.90500 A5 2.27152 0.00003 0.00000 -0.00859 -0.00902 2.26250 A6 1.96538 0.00002 0.00000 0.00005 0.00001 1.96539 A7 1.79822 -0.00005 0.00000 -0.00034 -0.00025 1.79797 A8 1.79868 0.00003 0.00000 -0.00349 -0.00353 1.79515 A9 1.87132 -0.00001 0.00000 0.00296 0.00298 1.87430 A10 1.90248 -0.00002 0.00000 0.00315 0.00316 1.90564 A11 1.92515 0.00001 0.00000 0.00877 0.00877 1.93393 A12 1.92188 0.00001 0.00000 -0.00726 -0.00728 1.91460 A13 1.90854 -0.00001 0.00000 -0.00513 -0.00517 1.90337 A14 1.93348 0.00001 0.00000 -0.00232 -0.00238 1.93111 A15 1.94982 0.00001 0.00000 0.00490 0.00490 1.95472 A16 1.98272 -0.00000 0.00000 -0.00272 -0.00272 1.97999 A17 1.85327 0.00000 0.00000 -0.00896 -0.00896 1.84431 A18 1.92270 -0.00000 0.00000 -0.00178 -0.00177 1.92093 A19 1.88725 0.00000 0.00000 0.00304 0.00305 1.89030 A20 1.86223 -0.00001 0.00000 0.00564 0.00562 1.86786 A21 1.96101 0.00002 0.00000 -0.00236 -0.00236 1.95865 A22 1.88616 0.00001 0.00000 0.00640 0.00641 1.89257 A23 1.87172 -0.00002 0.00000 -0.00380 -0.00380 1.86792 A24 1.89767 -0.00003 0.00000 -0.00159 -0.00158 1.89609 A25 1.94476 0.00001 0.00000 0.00072 0.00071 1.94548 A26 1.90087 0.00001 0.00000 0.00091 0.00092 1.90179 A27 2.15153 -0.00003 0.00000 -0.00163 -0.00163 2.14990 A28 2.10918 0.00001 0.00000 0.00275 0.00275 2.11192 A29 2.02243 0.00001 0.00000 -0.00114 -0.00115 2.02129 A30 1.93466 -0.00002 0.00000 0.00392 0.00392 1.93859 A31 1.93256 0.00000 0.00000 0.00060 0.00060 1.93316 A32 1.91375 -0.00001 0.00000 -0.00467 -0.00467 1.90908 A33 1.89913 0.00001 0.00000 0.00092 0.00091 1.90004 A34 1.89488 0.00002 0.00000 -0.00016 -0.00015 1.89473 A35 1.88783 0.00000 0.00000 -0.00070 -0.00071 1.88712 A36 1.97696 0.00001 0.00000 -0.00087 -0.00094 1.97603 A37 2.10046 0.00004 0.00000 0.00332 0.00333 2.10379 A38 2.20508 -0.00005 0.00000 -0.00276 -0.00275 2.20234 A39 2.08506 0.00002 0.00000 -0.00400 -0.00400 2.08107 A40 2.03249 0.00001 0.00000 0.00250 0.00250 2.03499 A41 2.16563 -0.00003 0.00000 0.00150 0.00149 2.16712 A42 2.13612 -0.00000 0.00000 0.00019 0.00019 2.13631 A43 2.06511 -0.00004 0.00000 0.00491 0.00491 2.07002 A44 2.08191 0.00004 0.00000 -0.00511 -0.00511 2.07680 A45 1.99616 0.00001 0.00000 -0.00056 -0.00054 1.99562 A46 2.08288 0.00001 0.00000 -0.00052 -0.00055 2.08233 A47 2.20415 -0.00002 0.00000 0.00109 0.00106 2.20521 A48 2.04286 -0.00001 0.00000 0.00296 0.00296 2.04582 A49 2.11270 0.00001 0.00000 0.00256 0.00256 2.11526 A50 2.12763 -0.00000 0.00000 -0.00552 -0.00552 2.12211 A51 2.06390 -0.00001 0.00000 0.00268 0.00268 2.06658 A52 2.11845 0.00002 0.00000 0.00016 0.00015 2.11860 A53 2.10084 -0.00000 0.00000 -0.00285 -0.00285 2.09799 A54 1.92585 -0.00000 0.00000 0.00174 0.00175 1.92760 A55 2.14688 0.00003 0.00000 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-0.02174 -0.02174 -1.05193 D63 1.92186 -0.00000 0.00000 -0.02585 -0.02586 1.89600 D64 -1.26208 -0.00000 0.00000 -0.03575 -0.03575 -1.29783 D65 -2.15874 0.00000 0.00000 -0.02284 -0.02285 -2.18160 D66 0.94049 -0.00000 0.00000 -0.03274 -0.03274 0.90775 D67 -0.11416 0.00000 0.00000 -0.01697 -0.01697 -0.13113 D68 2.98507 -0.00000 0.00000 -0.02687 -0.02685 2.95822 D69 0.00662 0.00000 0.00000 -0.00159 -0.00159 0.00503 D70 -3.13545 0.00000 0.00000 0.00176 0.00176 -3.13370 D71 3.13873 0.00000 0.00000 -0.00492 -0.00491 3.13381 D72 -0.00335 0.00000 0.00000 -0.00157 -0.00157 -0.00491 D73 3.13549 -0.00000 0.00000 -0.00052 -0.00052 3.13496 D74 0.00308 -0.00000 0.00000 0.00114 0.00114 0.00422 D75 0.00313 -0.00000 0.00000 0.00275 0.00275 0.00588 D76 -3.12928 -0.00000 0.00000 0.00441 0.00441 -3.12487 D77 -3.14049 -0.00000 0.00000 0.00330 0.00331 -3.13718 D78 0.00154 -0.00000 0.00000 0.00294 0.00294 0.00448 D79 0.00157 -0.00000 0.00000 0.00004 0.00004 0.00161 D80 -3.13959 -0.00000 0.00000 -0.00032 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-0.00003 D99 -0.00282 0.00000 0.00000 -0.00067 -0.00067 -0.00349 D100 3.13834 0.00000 0.00000 -0.00225 -0.00225 3.13610 D101 -3.13801 -0.00000 0.00000 -0.01490 -0.01490 3.13028 D102 0.00852 -0.00000 0.00000 -0.03218 -0.03222 -0.02369 D103 0.00272 -0.00000 0.00000 -0.01157 -0.01157 -0.00885 D104 -3.13394 -0.00000 0.00000 -0.02886 -0.02889 3.12036 D105 3.13871 0.00000 0.00000 0.01196 0.01194 -3.13253 D106 -0.00196 -0.00000 0.00000 0.00898 0.00897 0.00701 D107 -0.00203 0.00000 0.00000 0.00868 0.00867 0.00665 D108 3.14048 -0.00000 0.00000 0.00570 0.00570 -3.13700 D109 -0.00156 0.00000 0.00000 0.00657 0.00657 0.00502 D110 -3.14068 -0.00000 0.00000 -0.00162 -0.00161 3.14090 D111 3.13519 0.00000 0.00000 0.02355 0.02352 -3.12448 D112 -0.00393 0.00000 0.00000 0.01537 0.01534 0.01140 D113 0.00018 -0.00000 0.00000 -0.00083 -0.00084 -0.00065 D114 -3.14043 -0.00000 0.00000 -0.00336 -0.00336 3.13939 D115 3.14085 0.00000 0.00000 0.00217 0.00216 -3.14017 D116 0.00024 0.00000 0.00000 -0.00036 -0.00037 -0.00013 D117 -0.00034 0.00000 0.00000 0.00152 0.00152 0.00118 D118 3.14131 0.00000 0.00000 -0.00079 -0.00079 3.14052 D119 3.13878 0.00000 0.00000 0.00970 0.00969 -3.13471 D120 -0.00275 0.00000 0.00000 0.00738 0.00738 0.00463 D121 0.00102 -0.00000 0.00000 -0.00437 -0.00436 -0.00334 D122 -3.14063 -0.00000 0.00000 -0.00205 -0.00205 3.14051 D123 -3.14154 -0.00000 0.00000 -0.00184 -0.00184 3.13980 D124 -0.00001 -0.00000 0.00000 0.00047 0.00047 0.00046 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 1.142541 0.001800 NO RMS Displacement 0.169986 0.001200 NO Predicted change in Energy=-9.131171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737190 -1.703151 2.520166 2 9 0 -3.560746 -1.194834 1.703534 3 9 0 -7.049906 -1.202168 -1.433478 4 8 0 -0.919380 0.368326 -1.297025 5 7 0 -2.175942 2.063613 0.778537 6 7 0 1.566146 -1.010257 0.186740 7 7 0 -1.923311 2.810067 -0.328013 8 7 0 -3.445615 3.843529 0.978532 9 7 0 8.752810 0.809687 -1.621046 10 6 0 -1.591819 -0.175543 -0.174731 11 6 0 -0.885573 -1.535369 0.183158 12 6 0 -1.468639 0.809244 1.021006 13 6 0 -3.072922 -0.448895 -0.503343 14 6 0 -0.793214 -2.473834 -1.031921 15 6 0 0.480652 -1.357936 0.806561 16 6 0 -3.982899 -0.941639 0.430090 17 6 0 -3.579902 -0.224040 -1.789222 18 6 0 2.665756 -0.959575 1.026678 19 6 0 -5.313593 -1.202714 0.155177 20 6 0 -4.909597 -0.468088 -2.119815 21 6 0 -3.074477 2.706762 1.549930 22 6 0 2.398595 -1.298654 2.329245 23 6 0 -5.754815 -0.955248 -1.135732 24 6 0 3.977795 -0.572416 0.475725 25 6 0 -2.712334 3.860326 -0.165648 26 6 0 5.077524 -0.294382 1.307374 27 6 0 4.151236 -0.477013 -0.915913 28 6 0 6.308278 0.055462 0.772992 29 6 0 5.375760 -0.125726 -1.463817 30 6 0 6.465163 0.141398 -0.620547 31 6 0 7.728944 0.502180 -1.174894 32 1 0 -1.519767 -2.008037 0.933476 33 1 0 -0.413486 1.033565 1.180459 34 1 0 -1.880818 0.382331 1.932272 35 1 0 -0.168220 -2.042764 -1.813172 36 1 0 -1.783810 -2.673236 -1.442638 37 1 0 -0.355927 -3.425406 -0.722468 38 1 0 -1.165142 1.308946 -1.363670 39 1 0 -2.908989 0.143216 -2.553130 40 1 0 -5.979216 -1.584002 0.918344 41 1 0 -5.283803 -0.289995 -3.120088 42 1 0 -3.429692 2.307664 2.486665 43 1 0 3.066703 -1.360166 3.172630 44 1 0 -2.755968 4.653276 -0.895998 45 1 0 4.979608 -0.337556 2.383076 46 1 0 3.311218 -0.684435 -1.564221 47 1 0 7.144257 0.266924 1.426459 48 1 0 5.493486 -0.058619 -2.537519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404262 0.000000 3 F 8.747637 4.692029 0.000000 4 O 4.648245 4.292276 6.329962 0.000000 5 N 5.070318 3.659341 6.270077 2.959882 0.000000 6 N 2.571410 5.349744 8.769167 3.206226 4.878742 7 N 5.963181 4.779917 6.603186 2.812288 1.358481 8 N 7.116048 5.091560 6.653403 4.861795 2.195488 9 N 9.365583 12.911026 15.931371 9.687675 11.259127 10 C 3.875608 2.905771 5.694657 1.416867 2.502747 11 C 2.850108 3.095813 6.381500 2.411667 3.869393 12 C 3.664054 2.976421 6.420344 2.422677 1.460312 13 C 5.023119 2.380064 4.153188 2.436293 2.959812 14 C 3.943781 4.096070 6.397232 2.857284 5.077216 15 C 1.766756 4.142953 7.858203 3.060252 4.331890 16 C 5.218003 1.365277 3.598235 3.752876 3.523926 17 C 6.276613 3.625211 3.622736 2.769753 3.714545 18 C 2.550054 6.267599 10.025233 4.473937 5.713429 19 C 6.515795 2.338791 2.353425 4.887347 4.571906 20 C 7.412220 4.118926 2.364499 4.159135 4.720469 21 C 5.909102 3.934781 6.323330 4.268241 1.347610 22 C 1.720562 5.992999 10.170623 5.190146 5.885229 23 C 7.488062 3.596216 1.351623 5.015904 5.058288 24 C 3.994975 7.663193 11.209453 5.292444 6.701405 25 C 7.075668 5.456032 6.786072 4.085188 2.099375 26 C 4.721652 8.694105 12.466391 6.571524 7.645428 27 C 4.996575 8.176273 11.236517 5.154706 7.025605 28 C 6.097734 9.991335 13.597471 7.524752 8.718640 29 C 6.314802 9.541292 12.472242 6.316700 8.176158 30 C 6.787939 10.378136 13.605996 7.418935 8.962200 31 C 8.209846 11.773798 14.879049 8.650222 10.215710 32 H 2.775680 2.328064 6.069129 3.314015 4.127094 33 H 3.257067 3.891608 7.474840 2.614650 2.080575 34 H 3.398355 2.315584 6.368547 3.369408 2.060319 35 H 4.439924 4.959379 6.943225 2.577596 5.254544 36 H 4.795865 3.904045 5.467714 3.165366 5.246439 37 H 3.830894 4.596934 7.089265 3.878144 5.974513 38 H 5.270273 4.627696 6.398516 0.974477 2.486019 39 H 6.514755 4.509363 4.495650 2.363688 3.914753 40 H 6.905805 2.572348 2.612133 5.858445 5.271578 41 H 8.370295 5.201441 2.606882 4.775472 5.513398 42 H 5.783655 3.591373 6.386892 4.937510 2.132874 43 H 2.443354 6.790335 11.116968 6.233326 6.703676 44 H 8.017262 6.450242 7.281004 4.679175 3.137969 45 H 4.458896 8.610130 12.650014 6.988524 7.716349 46 H 4.934128 7.626442 10.374875 4.367798 6.568806 47 H 6.791752 10.807895 14.553754 8.511750 9.513885 48 H 7.134915 10.062635 12.643705 6.545682 8.620917 6 7 8 9 10 6 N 0.000000 7 N 5.199631 0.000000 8 N 7.021675 2.256659 0.000000 9 N 7.630755 10.938602 12.836026 0.000000 10 C 3.286358 3.007866 4.573786 10.491608 0.000000 11 C 2.507325 4.496778 6.009907 10.082304 1.573529 12 C 3.635451 2.455581 3.621757 10.557389 1.553952 13 C 4.723589 3.460228 4.556287 11.944925 1.541549 14 C 3.032124 5.449057 7.140464 10.112129 2.579667 15 C 1.297442 4.943536 6.519231 8.889345 2.579946 16 C 5.554802 4.346484 4.846369 13.018163 2.582630 17 C 5.568157 3.753030 4.921749 12.377102 2.561525 18 C 1.384632 6.091381 7.773093 6.869713 4.492775 19 C 6.882503 5.275405 5.443512 14.320210 3.874987 20 C 6.895606 4.782757 5.507544 13.731090 3.857018 21 C 6.099992 2.205114 1.325322 12.391073 3.671568 22 C 2.316565 6.528513 7.900712 7.773413 4.843002 23 C 7.439652 5.432350 5.729815 14.622643 4.343040 24 C 2.468050 6.849106 8.652190 5.395129 5.621495 25 C 6.492468 1.323617 1.359092 11.952995 4.188541 26 C 3.754740 7.830951 9.480207 4.827249 6.833073 27 C 2.860574 6.931858 8.942491 4.829833 5.798527 28 C 4.895637 8.749807 10.465664 3.503713 7.960092 29 C 4.244984 7.948923 9.976808 3.507732 7.085999 30 C 5.096900 8.807603 10.699829 2.584751 8.075528 31 C 6.490115 9.960401 11.860549 1.158409 9.398737 32 H 3.328069 4.996832 6.160498 10.954040 2.142742 33 H 3.013906 2.776873 4.138898 9.587467 2.164936 34 H 4.107036 3.317318 3.916389 11.219747 2.198682 35 H 2.841433 5.369918 7.292693 9.367932 2.863152 36 H 4.079531 5.597184 7.147858 11.098781 2.807653 37 H 3.217759 6.441539 8.079418 10.085264 3.519809 38 H 3.904153 1.975037 4.136493 9.933845 1.949189 39 H 5.372543 3.610374 5.143240 11.717957 2.737395 40 H 7.602428 6.108323 5.990062 15.139710 4.735802 41 H 7.640399 5.357143 6.104396 14.159199 4.724297 42 H 6.423134 3.231719 2.152580 12.943360 4.077637 43 H 3.360007 7.385499 8.619906 7.747219 5.857472 44 H 7.206150 2.100795 2.155265 12.155280 5.019260 45 H 4.114382 8.056539 9.509920 5.620161 7.053529 46 H 2.493451 6.414052 8.521904 5.643275 5.121467 47 H 5.855204 9.579486 11.186515 3.488455 8.892615 48 H 4.873520 8.253494 10.368071 3.495293 7.469804 11 12 13 14 15 11 C 0.000000 12 C 2.557179 0.000000 13 C 2.536968 2.545639 0.000000 14 C 1.538072 3.930561 3.094647 0.000000 15 C 1.512179 2.922736 3.894881 2.499597 0.000000 16 C 3.163372 3.120301 1.393611 3.828732 4.498702 17 C 3.587378 3.663672 1.400383 3.660697 4.950950 18 C 3.695267 4.496885 5.961055 4.300614 2.231999 19 C 4.440587 4.425077 2.454078 4.843426 5.832810 20 C 4.757683 4.830789 2.446778 4.706499 6.197604 21 C 4.965384 2.541466 3.764851 6.221631 5.450991 22 C 3.930328 4.594586 6.219578 4.781854 2.449609 23 C 5.077946 5.112363 2.801581 5.189832 6.543371 24 C 4.966410 5.645349 7.119442 5.352656 3.599515 25 C 5.707210 3.502003 4.337446 6.674955 6.194401 26 C 6.193742 6.644716 8.350590 6.684900 4.744807 27 C 5.262843 6.081868 7.235985 5.333699 4.149233 28 C 7.391220 7.817297 9.481051 7.751531 5.996669 29 C 6.626003 7.341275 8.509241 6.614862 5.534893 30 C 7.582269 8.129325 9.557052 7.726105 6.332378 31 C 8.955770 9.461068 10.864430 9.027972 7.741055 32 H 1.090227 2.819103 2.628243 2.146540 2.107230 33 H 2.795871 1.090455 3.479292 4.164212 2.580418 34 H 2.779835 1.087451 2.836242 4.257581 3.142020 35 H 2.181142 4.225826 3.562775 1.089400 2.784426 36 H 2.178252 4.277445 2.737111 1.090747 3.452057 37 H 2.161695 4.712759 4.036050 1.092003 2.704114 38 H 3.249764 2.455299 2.733091 3.815470 3.811929 39 H 3.794619 3.910582 2.139882 3.693174 5.003064 40 H 5.146656 5.107197 3.428732 5.611590 6.464789 41 H 5.639754 5.736939 3.429373 5.412484 7.056062 42 H 5.152435 2.870391 4.082407 6.495705 5.616953 43 H 4.958641 5.468560 7.213750 5.815279 3.505131 44 H 6.554562 4.484273 5.127064 7.393685 7.036269 45 H 6.377675 6.689564 8.554943 7.039273 4.875159 46 H 4.624984 5.635735 6.475970 4.509064 3.753174 47 H 8.322994 8.639472 10.422441 8.749791 6.886804 48 H 7.090505 7.866859 8.813259 6.900919 6.164382 16 17 18 19 20 16 C 0.000000 17 C 2.367003 0.000000 18 C 6.675391 6.890467 0.000000 19 C 1.383649 2.782836 8.030482 0.000000 20 C 2.754094 1.391740 8.217539 2.424557 0.000000 21 C 3.923022 4.471576 6.831258 4.716246 5.187906 22 C 6.667662 7.338868 1.372236 8.013340 8.596141 23 C 2.364671 2.385783 8.693793 1.386492 1.385690 24 C 7.969383 7.897477 1.474751 9.318258 9.259236 25 C 5.002810 4.480035 7.319626 5.701214 5.232772 26 C 9.125779 9.194829 2.517519 10.494186 10.560227 27 C 8.257830 7.784418 2.492625 9.552847 9.140468 28 C 10.345053 10.218569 3.789805 11.706092 11.596687 29 C 9.583168 8.962111 3.773857 10.864774 10.311940 30 C 10.556458 10.119420 4.284972 11.880550 11.489318 31 C 11.909150 11.348779 5.711351 13.220572 12.710902 32 H 2.730864 3.852257 4.315850 3.955680 4.815077 33 H 4.147914 4.519598 3.671237 5.482991 5.775966 34 H 2.903135 4.135709 4.826193 4.177844 5.129924 35 H 4.560316 3.866252 4.155655 5.572697 5.005426 36 H 3.367719 3.056898 5.369617 4.144251 3.884815 37 H 4.544493 4.666982 4.274390 5.503551 5.606622 38 H 4.027711 2.891747 5.053289 5.081828 4.213139 39 H 3.351089 1.080998 6.716320 3.863752 2.136326 40 H 2.153207 3.864857 8.668170 1.082061 3.408776 41 H 3.836764 2.163061 8.991078 3.400192 1.082725 42 H 3.885036 4.971448 7.068302 4.616023 5.578044 43 H 7.575855 8.371864 2.219537 8.908377 9.613903 44 H 5.879366 5.026423 8.037155 6.476035 5.688956 45 H 9.192693 9.522928 2.753295 10.567025 10.866896 46 H 7.566213 6.910146 2.684228 8.809785 8.242408 47 H 11.236858 11.206660 4.660590 12.608490 12.586171 48 H 9.969368 9.105695 4.638026 11.196094 10.419514 21 22 23 24 25 21 C 0.000000 22 C 6.826800 0.000000 23 C 5.273264 8.865781 0.000000 24 C 7.851208 2.541030 9.872541 0.000000 25 C 2.098825 7.678617 5.778192 8.050987 0.000000 26 C 8.690271 3.038001 11.124076 1.406537 8.950602 27 C 8.272106 3.778611 9.920024 1.405646 8.153772 28 C 9.781059 4.420541 12.254916 2.431820 9.835114 29 C 9.408090 4.962520 11.166264 2.432213 9.109946 30 C 10.114187 5.226089 12.279898 2.810398 9.912810 31 C 11.357762 6.628320 13.562352 4.236793 11.014355 32 H 5.002645 4.219592 4.829659 5.700328 6.088347 33 H 3.164960 3.829720 6.152228 4.728549 3.884235 34 H 2.640831 4.614831 5.119533 6.111990 4.145978 35 H 6.504981 4.929692 5.731637 4.958873 6.635760 36 H 6.290124 5.797334 4.337575 6.425703 6.721628 37 H 7.082217 4.628544 5.951509 5.325071 7.677538 38 H 3.753467 5.756512 5.122853 5.776912 3.215369 39 H 4.840894 7.354388 3.363683 7.557374 4.422177 40 H 5.219872 8.500575 2.159841 10.018048 6.441138 41 H 5.972499 9.472690 2.145247 9.939157 5.706692 42 H 1.078392 6.855599 5.401347 8.198146 3.155967 43 H 7.542356 1.077706 9.825737 2.953631 8.473187 44 H 3.142122 8.508653 6.364440 8.633252 1.078928 45 H 8.650450 2.754676 11.313328 2.167204 9.126016 46 H 7.872436 4.045890 9.080193 2.149013 7.674245 47 H 10.506692 5.078127 13.207747 3.410992 10.611302 48 H 9.887596 5.899274 11.370718 3.411883 9.397839 26 27 28 29 30 26 C 0.000000 27 C 2.415444 0.000000 28 C 1.386618 2.790835 0.000000 29 C 2.792291 1.386744 2.430171 0.000000 30 C 2.415021 2.413282 1.404973 1.403302 0.000000 31 C 3.718359 3.718317 2.451960 2.452594 1.426397 32 H 6.826468 6.158292 8.097041 7.539125 8.413927 33 H 5.650729 5.245314 6.804765 6.469275 7.166268 34 H 7.019042 6.725794 8.277201 8.028042 8.730998 35 H 6.349211 4.681277 7.282570 5.876461 7.084821 36 H 7.765270 6.350245 8.822511 7.599323 8.754630 37 H 6.591356 5.389338 7.665799 6.655053 7.698036 38 H 6.976820 5.626191 7.873281 6.697143 7.754802 39 H 8.881406 7.274060 9.799429 8.360383 9.571291 40 H 11.138490 10.354515 12.397236 11.693449 12.657320 41 H 11.267632 9.690889 12.233223 10.788721 12.019651 42 H 8.974079 8.763700 10.140865 9.953074 10.595076 43 H 2.942530 4.321153 4.274351 5.324682 5.309654 44 H 9.523537 8.604054 10.299804 9.449142 10.269477 45 H 1.081011 3.404258 2.124193 3.873034 3.384970 46 H 3.393824 1.081184 3.872000 2.141161 3.394096 47 H 2.144908 3.872767 1.081941 3.411078 2.160361 48 H 3.874508 2.146228 3.411215 1.082220 2.158459 31 32 33 34 35 31 C 0.000000 32 H 9.812496 0.000000 33 H 8.492893 3.245951 0.000000 34 H 10.100315 2.615685 1.772679 0.000000 35 H 8.321619 3.061366 4.299509 4.779375 0.000000 36 H 10.032320 2.481557 4.743289 4.553670 1.773393 37 H 8.999765 2.470954 4.848388 4.885878 1.771036 38 H 8.932597 4.050310 2.667099 3.497719 3.525601 39 H 10.732848 4.325997 4.578203 4.607943 3.582996 40 H 14.023104 4.479589 6.156111 4.657401 6.437338 41 H 13.181157 5.792323 6.630724 6.128513 5.563220 42 H 11.882001 4.968448 3.525195 2.532443 6.931957 43 H 6.641220 5.144828 4.670161 5.390060 5.982382 44 H 11.280193 7.017710 4.785520 5.196727 7.237030 45 H 4.574184 6.865401 5.693129 6.912807 6.856848 46 H 4.590853 5.597217 4.935404 6.349857 3.743464 47 H 2.676610 8.971276 7.600509 9.039975 8.324794 48 H 2.677409 8.064351 7.064598 8.634455 6.042882 36 37 38 39 40 36 H 0.000000 37 H 1.767273 0.000000 38 H 4.030727 4.845623 0.000000 39 H 3.229803 4.754421 2.411377 0.000000 40 H 4.935797 6.140392 6.062346 4.945776 0.000000 41 H 4.554517 6.313742 4.754470 2.479688 4.297323 42 H 6.554213 7.253596 4.577194 5.509582 4.909660 43 H 6.822926 5.581345 6.753569 8.411503 9.325264 44 H 7.410917 8.429438 3.732826 4.807301 7.251538 45 H 8.113896 6.902693 7.382887 9.318113 11.126315 46 H 5.470779 4.655043 4.904242 6.352474 9.658391 47 H 9.827850 8.631568 8.827047 10.812964 13.263094 48 H 7.809867 6.988941 6.898223 8.404913 12.078603 41 42 43 44 45 41 H 0.000000 42 H 6.451453 0.000000 43 H 10.510686 7.491773 0.000000 44 H 5.981009 4.171116 9.306917 0.000000 45 H 11.645801 8.816135 2.308319 9.772403 0.000000 46 H 8.743609 8.414405 4.791050 8.108541 4.299419 47 H 13.245298 10.821139 4.724721 11.074671 2.442584 48 H 10.795502 10.510225 6.339488 9.641060 4.955213 46 47 48 46 H 0.000000 47 H 4.953932 0.000000 48 H 2.470070 4.306292 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694486 0.0611312 0.0587752 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3071.7099018841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 7.00D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000132 -0.005593 0.002020 Rot= 0.999988 -0.004879 -0.000257 0.000987 Ang= -0.57 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2352 2267. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3020 2586. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82494005 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001113326 0.001246355 -0.001676382 2 9 -0.001045675 -0.000128502 0.000286125 3 9 -0.002856000 -0.000473982 -0.000666089 4 8 -0.000915475 0.000072558 -0.000620351 5 7 0.000199718 0.001640251 0.004022689 6 7 0.000184604 0.000580041 0.000924257 7 7 -0.000630442 0.000296780 -0.001074237 8 7 0.002039580 0.000308890 -0.000492684 9 7 -0.002537572 -0.001397365 0.001022896 10 6 0.000217276 -0.001733577 0.002360867 11 6 0.000489009 0.001249755 -0.000557454 12 6 0.000168478 0.000500476 -0.001235752 13 6 -0.000163098 0.000594511 -0.002975504 14 6 0.000072485 -0.000373612 0.000119176 15 6 0.000689546 -0.001746532 0.000887767 16 6 0.000537636 -0.000155204 0.001091718 17 6 0.000686615 0.000013592 0.000732409 18 6 -0.000138938 0.000874008 -0.000328339 19 6 -0.002572677 -0.000305242 -0.001022606 20 6 -0.002221223 -0.000764560 -0.000022200 21 6 -0.000824320 -0.003296487 -0.001544076 22 6 0.000367529 -0.000974117 0.000496181 23 6 0.005354594 0.001000469 0.001330921 24 6 0.000666700 0.000012749 -0.000324277 25 6 -0.000405708 0.000755230 -0.001052340 26 6 0.000170345 0.000169347 -0.001071172 27 6 -0.000610027 -0.000016509 0.000461887 28 6 -0.001738761 -0.000489621 -0.001159717 29 6 0.000141528 -0.000113000 0.001377959 30 6 -0.000088193 -0.000582570 0.000367854 31 6 0.003503661 0.002262365 -0.001450104 32 1 0.000674740 -0.000831144 0.000491078 33 1 -0.000118308 0.000426537 -0.000187900 34 1 0.000249729 -0.000000592 -0.000068549 35 1 -0.000038609 0.000094293 0.000278182 36 1 -0.000405718 0.000089823 -0.000245720 37 1 -0.000047934 -0.000121450 -0.000319166 38 1 0.000875336 0.000454617 0.000216245 39 1 0.000461067 0.000179729 0.000151283 40 1 0.000372110 0.000019878 0.000138737 41 1 0.000209596 0.000037028 0.000190922 42 1 -0.000177600 0.000283113 0.000525493 43 1 0.001046709 0.000199747 -0.000196640 44 1 -0.000221760 0.000449020 0.000069288 45 1 -0.000804833 -0.000424687 0.001136238 46 1 -0.000149845 -0.000002316 -0.000236247 47 1 0.000391021 0.000138450 0.000211891 48 1 0.000056431 -0.000018545 -0.000364560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005354594 RMS 0.001120886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007694 RMS 0.000613559 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00244 0.00329 0.00489 0.00680 Eigenvalues --- 0.00869 0.00975 0.01247 0.01488 0.01580 Eigenvalues --- 0.01693 0.01760 0.01812 0.02034 0.02051 Eigenvalues --- 0.02080 0.02110 0.02120 0.02144 0.02154 Eigenvalues --- 0.02156 0.02164 0.02169 0.02190 0.02199 Eigenvalues --- 0.02230 0.02245 0.02282 0.02285 0.02300 Eigenvalues --- 0.02365 0.02470 0.02518 0.02947 0.03602 Eigenvalues --- 0.03966 0.04688 0.04824 0.05162 0.05437 Eigenvalues --- 0.05472 0.05643 0.05806 0.06021 0.06968 Eigenvalues --- 0.07563 0.08196 0.08873 0.09488 0.13255 Eigenvalues --- 0.15296 0.15809 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16013 0.16019 Eigenvalues --- 0.16052 0.16242 0.16496 0.16693 0.17430 Eigenvalues --- 0.17644 0.19207 0.19677 0.21456 0.22075 Eigenvalues --- 0.22494 0.23068 0.23494 0.23738 0.24047 Eigenvalues --- 0.24460 0.24534 0.24897 0.24998 0.25047 Eigenvalues --- 0.25276 0.25398 0.25777 0.25871 0.26496 Eigenvalues --- 0.26993 0.27489 0.28498 0.28877 0.30758 Eigenvalues --- 0.31332 0.32302 0.33294 0.34399 0.34596 Eigenvalues --- 0.34773 0.34829 0.34987 0.35159 0.35307 Eigenvalues --- 0.35566 0.35633 0.35684 0.35738 0.35788 Eigenvalues --- 0.35842 0.36014 0.36148 0.36240 0.36495 Eigenvalues --- 0.37224 0.40308 0.40931 0.41539 0.42067 Eigenvalues --- 0.42624 0.42888 0.44406 0.45212 0.45696 Eigenvalues --- 0.46527 0.47014 0.47346 0.47551 0.47711 Eigenvalues --- 0.47766 0.48712 0.49576 0.50150 0.51513 Eigenvalues --- 0.53112 0.53897 0.54853 0.56593 0.61509 Eigenvalues --- 0.66471 1.33531 6.46234 RFO step: Lambda=-3.74948666D-06 EMin= 2.37270874D-04 Quartic linear search produced a step of -0.99126. Iteration 1 RMS(Cart)= 0.13143622 RMS(Int)= 0.00764956 Iteration 2 RMS(Cart)= 0.01642680 RMS(Int)= 0.00008230 Iteration 3 RMS(Cart)= 0.00022361 RMS(Int)= 0.00000634 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00133 -0.00784 -0.00087 -0.00870 3.32998 R2 3.25139 0.00067 0.00142 -0.00003 0.00138 3.25277 R3 2.58000 -0.00003 -0.00081 -0.00012 -0.00093 2.57907 R4 2.55420 0.00297 0.01001 0.00098 0.01099 2.56519 R5 2.67749 0.00050 0.00399 0.00042 0.00440 2.68189 R6 1.84150 0.00020 0.00021 0.00011 0.00032 1.84181 R7 2.56716 0.00199 0.00499 0.00037 0.00536 2.57251 R8 2.75959 0.00030 -0.00059 0.00011 -0.00048 2.75911 R9 2.54661 -0.00178 -0.00455 -0.00048 -0.00503 2.54159 R10 2.45181 -0.00033 0.00011 -0.00024 -0.00012 2.45169 R11 2.61658 -0.00079 -0.00245 -0.00009 -0.00254 2.61403 R12 2.50127 -0.00005 0.00030 0.00005 0.00035 2.50162 R13 2.50450 0.00090 0.00205 0.00014 0.00218 2.50668 R14 2.56831 -0.00053 -0.00162 -0.00024 -0.00187 2.56644 R15 2.18908 -0.00301 -0.00248 -0.00026 -0.00274 2.18634 R16 2.97354 0.00046 -0.00214 -0.00038 -0.00252 2.97102 R17 2.93654 0.00010 -0.00021 -0.00015 -0.00036 2.93619 R18 2.91311 0.00135 0.00413 0.00053 0.00466 2.91777 R19 2.90653 0.00030 0.00189 0.00022 0.00211 2.90865 R20 2.85760 0.00003 0.00033 0.00007 0.00040 2.85800 R21 2.06023 0.00031 0.00175 0.00023 0.00198 2.06221 R22 2.06066 -0.00005 -0.00043 -0.00002 -0.00045 2.06021 R23 2.05499 -0.00015 0.00026 0.00003 0.00029 2.05528 R24 2.63354 0.00215 0.00366 0.00038 0.00405 2.63759 R25 2.64634 -0.00081 -0.00214 -0.00028 -0.00243 2.64391 R26 2.05867 -0.00018 -0.00034 -0.00008 -0.00042 2.05825 R27 2.06121 0.00044 0.00120 0.00012 0.00133 2.06254 R28 2.06359 -0.00000 -0.00011 -0.00001 -0.00012 2.06347 R29 2.61472 0.00096 0.00282 0.00027 0.00309 2.61781 R30 2.63001 0.00079 0.00235 0.00028 0.00263 2.63263 R31 2.04279 0.00024 0.00041 0.00005 0.00047 2.04325 R32 2.59315 -0.00022 0.00105 0.00029 0.00133 2.59448 R33 2.78687 -0.00100 -0.00154 0.00013 -0.00141 2.78546 R34 2.62009 -0.00131 -0.00360 -0.00035 -0.00394 2.61615 R35 2.04480 -0.00014 -0.00060 -0.00006 -0.00066 2.04414 R36 2.61857 -0.00118 -0.00348 -0.00039 -0.00387 2.61471 R37 2.04605 -0.00024 -0.00090 -0.00010 -0.00100 2.04506 R38 2.03787 0.00041 0.00096 0.00012 0.00108 2.03895 R39 2.03657 0.00048 0.00079 -0.00012 0.00067 2.03724 R40 2.65797 -0.00132 -0.00151 0.00013 -0.00138 2.65659 R41 2.65629 -0.00068 -0.00179 -0.00003 -0.00181 2.65447 R42 2.03888 0.00029 0.00069 0.00006 0.00075 2.03962 R43 2.62033 -0.00050 -0.00188 -0.00031 -0.00219 2.61814 R44 2.04281 0.00122 0.00287 0.00030 0.00317 2.04598 R45 2.62057 0.00020 0.00087 0.00008 0.00096 2.62152 R46 2.04314 0.00026 0.00049 -0.00007 0.00042 2.04356 R47 2.65501 -0.00045 -0.00092 -0.00003 -0.00095 2.65406 R48 2.04457 0.00046 0.00140 0.00011 0.00151 2.04609 R49 2.65186 -0.00017 -0.00087 -0.00026 -0.00113 2.65073 R50 2.04510 0.00037 0.00114 0.00012 0.00126 2.04636 R51 2.69550 0.00124 0.00285 0.00024 0.00309 2.69859 A1 1.55744 0.00023 0.00162 0.00010 0.00171 1.55915 A2 1.88073 0.00069 0.00787 0.00017 0.00804 1.88877 A3 2.11433 -0.00048 -0.00838 -0.00028 -0.00867 2.10566 A4 1.90500 0.00003 0.00078 0.00016 0.00093 1.90593 A5 2.26250 0.00047 0.00894 0.00016 0.00909 2.27159 A6 1.96539 0.00016 -0.00001 0.00036 0.00035 1.96574 A7 1.79797 0.00045 0.00025 -0.00006 0.00019 1.79816 A8 1.79515 0.00144 0.00350 0.00034 0.00384 1.79899 A9 1.87430 -0.00053 -0.00296 -0.00029 -0.00324 1.87106 A10 1.90564 -0.00050 -0.00313 -0.00051 -0.00364 1.90200 A11 1.93393 -0.00030 -0.00870 -0.00042 -0.00911 1.92481 A12 1.91460 0.00105 0.00722 0.00071 0.00792 1.92252 A13 1.90337 0.00028 0.00512 0.00038 0.00550 1.90886 A14 1.93111 0.00002 0.00236 0.00013 0.00248 1.93359 A15 1.95472 -0.00115 -0.00486 -0.00027 -0.00513 1.94959 A16 1.97999 0.00044 0.00270 0.00018 0.00288 1.98287 A17 1.84431 0.00080 0.00888 0.00079 0.00967 1.85398 A18 1.92093 0.00052 0.00176 0.00032 0.00208 1.92301 A19 1.89030 -0.00005 -0.00302 -0.00028 -0.00330 1.88699 A20 1.86786 -0.00055 -0.00557 -0.00078 -0.00636 1.86150 A21 1.95865 -0.00001 0.00234 0.00013 0.00247 1.96112 A22 1.89257 -0.00025 -0.00635 -0.00028 -0.00663 1.88594 A23 1.86792 0.00008 0.00377 -0.00001 0.00376 1.87168 A24 1.89609 0.00027 0.00157 0.00025 0.00182 1.89791 A25 1.94548 -0.00012 -0.00071 -0.00021 -0.00091 1.94456 A26 1.90179 0.00002 -0.00091 0.00010 -0.00081 1.90098 A27 2.14990 0.00176 0.00162 -0.00015 0.00147 2.15137 A28 2.11192 -0.00142 -0.00272 0.00001 -0.00271 2.10921 A29 2.02129 -0.00034 0.00114 0.00015 0.00129 2.02257 A30 1.93859 -0.00044 -0.00389 -0.00038 -0.00427 1.93432 A31 1.93316 -0.00009 -0.00059 -0.00014 -0.00073 1.93242 A32 1.90908 0.00061 0.00463 0.00048 0.00511 1.91419 A33 1.90004 0.00012 -0.00090 -0.00012 -0.00102 1.89902 A34 1.89473 -0.00007 0.00015 0.00008 0.00023 1.89496 A35 1.88712 -0.00012 0.00070 0.00008 0.00078 1.88791 A36 1.97603 0.00003 0.00093 0.00001 0.00094 1.97697 A37 2.10379 -0.00005 -0.00330 -0.00050 -0.00381 2.09998 A38 2.20234 0.00003 0.00272 0.00056 0.00328 2.20561 A39 2.08107 0.00160 0.00396 0.00036 0.00433 2.08539 A40 2.03499 -0.00117 -0.00248 -0.00021 -0.00269 2.03231 A41 2.16712 -0.00043 -0.00148 -0.00016 -0.00164 2.16548 A42 2.13631 0.00017 -0.00019 -0.00005 -0.00024 2.13607 A43 2.07002 -0.00054 -0.00487 -0.00043 -0.00530 2.06473 A44 2.07680 0.00037 0.00507 0.00048 0.00555 2.08235 A45 1.99562 0.00030 0.00054 -0.00051 0.00002 1.99563 A46 2.08233 0.00045 0.00054 -0.00031 0.00025 2.08258 A47 2.20521 -0.00075 -0.00105 0.00079 -0.00024 2.20496 A48 2.04582 -0.00029 -0.00294 -0.00031 -0.00325 2.04258 A49 2.11526 -0.00023 -0.00254 -0.00024 -0.00277 2.11248 A50 2.12211 0.00053 0.00547 0.00055 0.00602 2.12813 A51 2.06658 -0.00014 -0.00266 -0.00026 -0.00292 2.06367 A52 2.11860 -0.00008 -0.00015 0.00002 -0.00013 2.11847 A53 2.09799 0.00022 0.00282 0.00024 0.00306 2.10105 A54 1.92760 -0.00063 -0.00173 -0.00021 -0.00195 1.92564 A55 2.14150 0.00072 0.00533 0.00057 0.00590 2.14740 A56 2.21392 -0.00008 -0.00344 -0.00034 -0.00379 2.21013 A57 1.92988 -0.00070 -0.00271 0.00004 -0.00266 1.92723 A58 2.09251 0.00134 0.00885 -0.00013 0.00877 2.10128 A59 2.26043 -0.00063 -0.00577 -0.00003 -0.00575 2.25468 A60 2.06851 -0.00048 -0.00278 -0.00031 -0.00309 2.06541 A61 2.08545 -0.00056 -0.00335 -0.00032 -0.00367 2.08178 A62 2.12923 0.00103 0.00614 0.00063 0.00676 2.13599 A63 2.12540 -0.00145 -0.00379 0.00054 -0.00324 2.12216 A64 2.09147 0.00089 0.00277 -0.00012 0.00265 2.09411 A65 2.06632 0.00056 0.00102 -0.00043 0.00060 2.06692 A66 1.99884 -0.00127 -0.00258 -0.00021 -0.00280 1.99604 A67 2.12261 0.00105 0.00453 0.00041 0.00494 2.12755 A68 2.16174 0.00022 -0.00195 -0.00020 -0.00214 2.15959 A69 2.11296 -0.00016 -0.00041 0.00007 -0.00033 2.11263 A70 2.10558 -0.00071 -0.00379 0.00087 -0.00291 2.10267 A71 2.06459 0.00087 0.00426 -0.00097 0.00330 2.06788 A72 2.11450 -0.00060 -0.00216 0.00010 -0.00205 2.11245 A73 2.07689 0.00040 0.00218 -0.00011 0.00207 2.07896 A74 2.09179 0.00019 -0.00002 0.00001 -0.00002 2.09177 A75 2.09070 0.00050 0.00200 0.00050 0.00250 2.09320 A76 2.09712 -0.00017 -0.00047 -0.00035 -0.00081 2.09631 A77 2.09535 -0.00033 -0.00152 -0.00016 -0.00168 2.09368 A78 2.09013 0.00043 0.00258 0.00039 0.00297 2.09310 A79 2.09874 -0.00021 -0.00142 -0.00033 -0.00176 2.09698 A80 2.09432 -0.00022 -0.00116 -0.00006 -0.00122 2.09310 A81 2.09174 -0.00072 -0.00301 -0.00065 -0.00366 2.08808 A82 2.09425 0.00044 0.00243 0.00044 0.00287 2.09712 A83 2.09719 0.00028 0.00058 0.00021 0.00080 2.09799 A84 3.13817 0.00028 0.00307 0.00031 0.00338 3.14155 A85 3.12580 0.00108 0.01544 0.00123 0.01667 3.14247 D1 0.02589 -0.00061 -0.01669 -0.00060 -0.01728 0.00860 D2 3.12160 -0.00033 -0.00802 0.00112 -0.00691 3.11470 D3 -0.01738 0.00059 0.01194 0.00142 0.01336 -0.00402 D4 -3.13245 0.00022 -0.01574 0.00534 -0.01036 3.14037 D5 -2.85501 0.00026 0.07785 0.00154 0.07939 -2.77561 D6 -0.78018 0.00093 0.08306 0.00194 0.08499 -0.69519 D7 1.35105 0.00042 0.07835 0.00149 0.07984 1.43089 D8 -3.10910 0.00008 -0.03098 -0.00012 -0.03109 -3.14019 D9 -0.01839 0.00054 0.01467 0.00068 0.01535 -0.00303 D10 -0.95227 0.00005 -0.05218 -0.00115 -0.05333 -1.00560 D11 1.14223 0.00021 -0.05299 -0.00094 -0.05393 1.08830 D12 -3.09178 0.00015 -0.05534 -0.00097 -0.05632 3.13509 D13 2.25174 -0.00049 -0.10813 -0.00213 -0.11026 2.14148 D14 -1.93694 -0.00033 -0.10895 -0.00192 -0.11087 -2.04781 D15 0.11223 -0.00039 -0.11130 -0.00195 -0.11325 -0.00102 D16 0.02104 -0.00091 -0.02089 -0.00101 -0.02190 -0.00085 D17 -3.13897 -0.00007 0.00191 -0.00022 0.00170 -3.13728 D18 3.10609 -0.00044 0.02977 -0.00013 0.02965 3.13574 D19 -0.05393 0.00040 0.05258 0.00065 0.05324 -0.00069 D20 -0.02680 0.00045 0.01654 -0.00041 0.01612 -0.01068 D21 -3.11943 0.00015 0.00745 -0.00221 0.00523 -3.11421 D22 0.01327 0.00001 -0.00722 0.00157 -0.00565 0.00763 D23 -3.13589 -0.00015 0.00099 -0.00166 -0.00067 -3.13656 D24 0.01035 -0.00005 -0.00415 -0.00016 -0.00431 0.00604 D25 -3.12908 -0.00034 -0.00942 -0.00037 -0.00979 -3.13887 D26 -0.01368 0.00081 0.01708 0.00084 0.01792 0.00424 D27 -3.13590 -0.00009 -0.00688 0.00001 -0.00685 3.14044 D28 0.00176 -0.00048 -0.00791 -0.00042 -0.00833 -0.00658 D29 3.14114 -0.00018 -0.00252 -0.00020 -0.00273 3.13841 D30 -0.92575 -0.00012 0.00375 0.00151 0.00526 -0.92049 D31 1.26186 -0.00000 0.00432 0.00187 0.00619 1.26805 D32 -2.98036 0.00006 0.00462 0.00151 0.00613 -2.97423 D33 -2.99480 0.00021 0.00524 0.00190 0.00714 -2.98766 D34 -0.80719 0.00033 0.00581 0.00226 0.00807 -0.79912 D35 1.23377 0.00039 0.00611 0.00190 0.00801 1.24179 D36 1.17091 -0.00064 -0.00552 0.00106 -0.00446 1.16645 D37 -2.92466 -0.00052 -0.00495 0.00142 -0.00353 -2.92820 D38 -0.88370 -0.00046 -0.00465 0.00106 -0.00359 -0.88729 D39 1.15187 -0.00006 -0.01139 -0.00105 -0.01244 1.13943 D40 -0.94059 0.00008 -0.00597 -0.00095 -0.00692 -0.94751 D41 -3.03634 -0.00005 -0.00542 -0.00111 -0.00653 -3.04288 D42 -3.08176 -0.00039 -0.01264 -0.00129 -0.01393 -3.09568 D43 1.10897 -0.00025 -0.00722 -0.00119 -0.00841 1.10056 D44 -0.98678 -0.00038 -0.00667 -0.00135 -0.00802 -0.99481 D45 -0.98106 0.00064 0.00002 -0.00028 -0.00026 -0.98132 D46 -3.07351 0.00078 0.00544 -0.00018 0.00526 -3.06826 D47 1.11392 0.00065 0.00598 -0.00034 0.00564 1.11956 D48 -3.10203 0.00022 -0.00234 -0.00088 -0.00321 -3.10524 D49 0.05301 0.00013 -0.00582 -0.00147 -0.00729 0.04573 D50 1.12164 0.00088 0.00331 -0.00050 0.00280 1.12444 D51 -2.00650 0.00079 -0.00018 -0.00109 -0.00127 -2.00777 D52 -0.98575 -0.00061 -0.01051 -0.00171 -0.01222 -0.99797 D53 2.16929 -0.00070 -0.01399 -0.00230 -0.01629 2.15300 D54 1.11319 -0.00009 0.01460 0.00276 0.01736 1.13055 D55 -1.00053 0.00012 0.01875 0.00326 0.02201 -0.97852 D56 -3.07888 -0.00006 0.01533 0.00293 0.01826 -3.06062 D57 -1.10655 -0.00020 0.01337 0.00247 0.01584 -1.09071 D58 3.06291 0.00001 0.01752 0.00297 0.02049 3.08340 D59 0.98456 -0.00017 0.01410 0.00264 0.01674 1.00131 D60 3.14014 0.00020 0.02082 0.00339 0.02421 -3.11883 D61 1.02642 0.00041 0.02497 0.00389 0.02886 1.05528 D62 -1.05193 0.00023 0.02155 0.00357 0.02511 -1.02681 D63 1.89600 0.00049 0.02564 0.00295 0.02859 1.92459 D64 -1.29783 0.00082 0.03544 0.00489 0.04032 -1.25751 D65 -2.18160 -0.00028 0.02265 0.00299 0.02565 -2.15595 D66 0.90775 0.00004 0.03245 0.00493 0.03738 0.94514 D67 -0.13113 -0.00037 0.01682 0.00238 0.01921 -0.11192 D68 2.95822 -0.00005 0.02662 0.00432 0.03094 2.98916 D69 0.00503 0.00008 0.00158 -0.00051 0.00106 0.00610 D70 -3.13370 -0.00004 -0.00174 -0.00062 -0.00236 -3.13606 D71 3.13381 0.00016 0.00487 0.00005 0.00492 3.13874 D72 -0.00491 0.00003 0.00155 -0.00006 0.00150 -0.00342 D73 3.13496 0.00002 0.00052 0.00040 0.00092 3.13588 D74 0.00422 0.00000 -0.00113 0.00013 -0.00100 0.00322 D75 0.00588 -0.00008 -0.00272 -0.00015 -0.00287 0.00301 D76 -3.12487 -0.00010 -0.00437 -0.00042 -0.00479 -3.12966 D77 -3.13718 -0.00012 -0.00328 0.00001 -0.00326 -3.14045 D78 0.00448 -0.00010 -0.00292 -0.00004 -0.00295 0.00152 D79 0.00161 0.00001 -0.00004 0.00012 0.00008 0.00169 D80 -3.13991 0.00003 0.00032 0.00007 0.00039 -3.13952 D81 -0.00361 0.00007 0.00236 0.00028 0.00264 -0.00098 D82 -3.13967 -0.00001 -0.00061 -0.00015 -0.00076 -3.14043 D83 3.12709 0.00009 0.00397 0.00055 0.00451 3.13160 D84 -0.00897 0.00000 0.00100 0.00012 0.00112 -0.00785 D85 0.00670 -0.00048 -0.00564 -0.00199 -0.00763 -0.00093 D86 3.11849 -0.00003 0.02545 -0.00640 0.01906 3.13755 D87 -3.12670 -0.00032 -0.01453 0.00152 -0.01301 -3.13972 D88 -0.01491 0.00013 0.01656 -0.00290 0.01367 -0.00124 D89 2.95964 0.00022 0.25249 -0.05548 0.19701 -3.12654 D90 -0.18445 0.00023 0.25584 -0.05562 0.20022 0.01576 D91 -0.19052 0.00004 0.26177 -0.05914 0.20264 0.01212 D92 2.94858 0.00005 0.26512 -0.05928 0.20585 -3.12876 D93 3.14062 0.00004 0.00113 0.00022 0.00134 -3.14122 D94 0.00101 -0.00002 -0.00042 0.00002 -0.00040 0.00061 D95 -0.00104 0.00002 0.00076 0.00027 0.00103 -0.00001 D96 -3.14065 -0.00003 -0.00079 0.00007 -0.00072 -3.14137 D97 -3.13962 -0.00008 -0.00226 -0.00041 -0.00267 3.14090 D98 -0.00003 -0.00003 -0.00070 -0.00021 -0.00091 -0.00094 D99 -0.00349 -0.00000 0.00066 0.00002 0.00068 -0.00282 D100 3.13610 0.00005 0.00223 0.00021 0.00244 3.13853 D101 3.13028 0.00003 0.01477 -0.00303 0.01173 -3.14118 D102 -0.02369 0.00009 0.03193 -0.00612 0.02583 0.00214 D103 -0.00885 0.00002 0.01147 -0.00290 0.00856 -0.00029 D104 3.12036 0.00008 0.02863 -0.00598 0.02266 -3.14016 D105 -3.13253 0.00001 -0.01184 0.00263 -0.00920 3.14146 D106 0.00701 0.00000 -0.00889 0.00124 -0.00765 -0.00065 D107 0.00665 0.00001 -0.00860 0.00250 -0.00609 0.00056 D108 -3.13700 0.00001 -0.00565 0.00110 -0.00455 -3.14155 D109 0.00502 -0.00002 -0.00652 0.00149 -0.00503 -0.00001 D110 3.14090 -0.00003 0.00159 -0.00047 0.00112 -3.14117 D111 -3.12448 -0.00007 -0.02331 0.00449 -0.01882 3.13989 D112 0.01140 -0.00008 -0.01521 0.00253 -0.01267 -0.00126 D113 -0.00065 -0.00005 0.00083 -0.00070 0.00013 -0.00052 D114 3.13939 -0.00001 0.00333 -0.00103 0.00231 -3.14149 D115 -3.14017 -0.00004 -0.00214 0.00071 -0.00143 3.14159 D116 -0.00013 -0.00001 0.00036 0.00039 0.00075 0.00062 D117 0.00118 -0.00002 -0.00151 0.00039 -0.00112 0.00006 D118 3.14052 -0.00004 0.00078 -0.00037 0.00041 3.14093 D119 -3.13471 -0.00001 -0.00961 0.00234 -0.00726 3.14121 D120 0.00463 -0.00003 -0.00732 0.00158 -0.00573 -0.00110 D121 -0.00334 0.00005 0.00433 -0.00078 0.00354 0.00020 D122 3.14051 0.00007 0.00203 -0.00002 0.00201 -3.14067 D123 3.13980 0.00002 0.00183 -0.00045 0.00138 3.14117 D124 0.00046 0.00004 -0.00047 0.00031 -0.00016 0.00030 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.947183 0.001800 NO RMS Displacement 0.140696 0.001200 NO Predicted change in Energy=-5.671709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749842 -1.729367 2.541254 2 9 0 -3.577865 -1.159367 1.746348 3 9 0 -7.065480 -1.187940 -1.392358 4 8 0 -0.922345 0.303143 -1.306163 5 7 0 -2.136132 2.077347 0.717908 6 7 0 1.560615 -1.012958 0.212242 7 7 0 -1.822107 2.807200 -0.387480 8 7 0 -3.441044 3.837888 0.794467 9 7 0 8.714266 0.918798 -1.613863 10 6 0 -1.589200 -0.203394 -0.160369 11 6 0 -0.889093 -1.557491 0.224435 12 6 0 -1.448704 0.820481 0.999856 13 6 0 -3.076293 -0.468550 -0.480104 14 6 0 -0.814796 -2.520513 -0.973968 15 6 0 0.482742 -1.377916 0.835289 16 6 0 -3.992349 -0.930230 0.466373 17 6 0 -3.580853 -0.262545 -1.768692 18 6 0 2.667040 -0.972946 1.041523 19 6 0 -5.328006 -1.179628 0.196501 20 6 0 -4.914838 -0.497797 -2.094193 21 6 0 -3.102924 2.710389 1.405993 22 6 0 2.412714 -1.331829 2.342095 23 6 0 -5.761270 -0.952588 -1.098610 24 6 0 3.971409 -0.569716 0.485905 25 6 0 -2.634091 3.848881 -0.297848 26 6 0 5.129986 -0.529718 1.281137 27 6 0 4.077421 -0.212801 -0.868539 28 6 0 6.350261 -0.148477 0.747207 29 6 0 5.294011 0.170234 -1.414118 30 6 0 6.441978 0.205519 -0.608819 31 6 0 7.697161 0.599990 -1.163957 32 1 0 -1.515061 -2.017328 0.990980 33 1 0 -0.390990 1.039572 1.147546 34 1 0 -1.860519 0.428823 1.927162 35 1 0 -0.179227 -2.113327 -1.759182 36 1 0 -1.809250 -2.702583 -1.385273 37 1 0 -0.399294 -3.477417 -0.651438 38 1 0 -1.097053 1.260370 -1.362091 39 1 0 -2.902094 0.084187 -2.535602 40 1 0 -5.996119 -1.535483 0.969218 41 1 0 -5.287566 -0.333906 -3.096873 42 1 0 -3.517548 2.327402 2.325542 43 1 0 3.090838 -1.387751 3.178296 44 1 0 -2.638662 4.633874 -1.038592 45 1 0 5.086441 -0.799339 2.328811 46 1 0 3.193180 -0.239564 -1.490500 47 1 0 7.233150 -0.123425 1.373474 48 1 0 5.359321 0.442609 -2.460152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.766168 4.692094 0.000000 4 O 4.661537 4.302156 6.322093 0.000000 5 N 5.113171 3.689526 6.278040 2.952616 0.000000 6 N 2.568052 5.364596 8.775812 3.194177 4.844753 7 N 5.981041 4.834208 6.668124 2.814934 1.361315 8 N 7.183949 5.088945 6.570973 4.821920 2.192752 9 N 9.365353 12.911478 15.921300 9.661158 11.158429 10 C 3.885677 2.916204 5.698838 1.419197 2.504453 11 C 2.843114 3.115159 6.395181 2.409522 3.874361 12 C 3.702869 3.001728 6.426866 2.421243 1.460056 13 C 5.035631 2.384511 4.154917 2.432566 2.966602 14 C 3.928204 4.109427 6.404830 2.845163 5.074317 15 C 1.762152 4.167292 7.872366 3.063665 4.337179 16 C 5.237569 1.364785 3.600753 3.753401 3.543209 17 C 6.283480 3.627645 3.624997 2.757100 3.707491 18 C 2.548925 6.287318 10.034537 4.474787 5.699077 19 C 6.537607 2.337826 2.354434 4.885331 4.589968 20 C 7.422448 4.120065 2.365191 4.147589 4.718102 21 C 5.986991 3.913621 6.223310 4.231495 1.344949 22 C 1.721292 6.022599 10.188376 5.206298 5.912062 23 C 7.499772 3.592187 1.357439 5.003512 5.061805 24 C 3.993463 7.676453 11.212626 5.284148 6.660543 25 C 7.115361 5.491084 6.797405 4.064361 2.101917 26 C 4.713037 8.742971 12.502408 6.634643 7.740187 27 C 4.999944 8.144754 11.197746 5.045331 6.809540 28 C 6.089541 10.029350 13.624988 7.570408 8.773484 29 C 6.316876 9.511391 12.433910 6.218713 7.961761 30 C 6.787279 10.383014 13.601730 7.397910 8.879635 31 C 8.210953 11.776733 14.872270 8.625788 10.120161 32 H 2.759720 2.358354 6.097157 3.318549 4.150501 33 H 3.303172 3.917916 7.480757 2.616362 2.075353 34 H 3.442220 2.346128 6.381595 3.369029 2.062982 35 H 4.416373 4.974889 6.957828 2.568419 5.246637 36 H 4.786827 3.913638 5.470113 3.134845 5.232395 37 H 3.816998 4.607173 7.087221 3.872323 5.978890 38 H 5.252205 4.655314 6.451143 0.974645 2.464454 39 H 6.511535 4.509789 4.501010 2.340699 3.891621 40 H 6.929421 2.567752 2.615599 5.856714 5.292939 41 H 8.377714 5.202044 2.606860 4.761054 5.504383 42 H 5.891904 3.535062 6.226413 4.901223 2.134321 43 H 2.450058 6.824531 11.139191 6.251010 6.736589 44 H 8.049106 6.496125 7.322252 4.666109 3.142238 45 H 4.440291 8.691322 12.714845 7.108728 7.939515 46 H 4.944133 7.561102 10.302870 4.155244 6.216648 47 H 6.780564 10.866934 14.602528 8.595028 9.646586 48 H 7.139947 10.006711 12.576746 6.388307 8.303870 6 7 8 9 10 6 N 0.000000 7 N 5.137712 0.000000 8 N 6.991873 2.253946 0.000000 9 N 7.631583 10.774286 12.730778 0.000000 10 C 3.273465 3.028119 4.546757 10.465820 0.000000 11 C 2.509529 4.505051 5.995624 10.086419 1.572197 12 C 3.610795 2.451772 3.621650 10.494149 1.553764 13 C 4.719814 3.508860 4.505883 11.925914 1.544015 14 C 3.053259 5.453730 7.103084 10.150928 2.575012 15 C 1.297379 4.931804 6.527050 8.889951 2.581430 16 C 5.559392 4.405383 4.811085 13.007858 2.587706 17 C 5.560748 3.797930 4.837653 12.352712 2.560640 18 C 1.383287 6.040198 7.779065 6.870132 4.489136 19 C 6.890655 5.341083 5.393854 14.313148 3.880600 20 C 6.893223 4.837444 5.414295 13.710942 3.858265 21 C 6.085799 2.205994 1.326478 12.327826 3.637991 22 C 2.316036 6.520418 7.961634 7.773318 4.852939 23 C 7.438547 5.491695 5.649411 14.605092 4.341400 24 C 2.466431 6.762484 8.629406 5.396239 5.610012 25 C 6.441525 1.323802 1.358103 11.794172 4.187079 26 C 3.757188 7.889924 9.631998 4.829729 6.879818 27 C 2.853533 6.645017 8.700631 4.830772 5.710708 28 C 4.896348 8.764197 10.571802 3.507456 7.991355 29 C 4.240664 7.658114 9.727832 3.506906 7.006431 30 C 5.097698 8.666766 10.622497 2.584990 8.054076 31 C 6.492513 9.802610 11.763461 1.156960 9.374920 32 H 3.327909 5.026977 6.166975 10.956513 2.149758 33 H 2.982689 2.743886 4.154283 9.515548 2.165944 34 H 4.089479 3.318995 3.924639 11.162662 2.197977 35 H 2.850330 5.365837 7.251037 9.397293 2.862179 36 H 4.094250 5.599417 7.084616 11.131534 2.791909 37 H 3.265080 6.449069 8.053358 10.164150 3.517990 38 H 3.835329 1.966788 4.097394 9.820491 1.956770 39 H 5.354452 3.632575 5.046791 11.682723 2.729125 40 H 7.612508 6.174295 5.952485 15.135761 4.740397 41 H 7.636029 5.405253 5.996335 14.135766 4.724192 42 H 6.435199 3.234999 2.152118 12.927504 4.037723 43 H 3.358500 7.378984 8.698013 7.740020 5.869595 44 H 7.147394 2.104150 2.153489 11.959169 5.027107 45 H 4.117881 8.253084 9.827313 5.626525 7.149501 46 H 2.482486 5.970973 8.115393 5.642643 4.964042 47 H 5.858104 9.679215 11.400249 3.493440 8.955051 48 H 4.867292 7.839654 9.978321 3.492652 7.347671 11 12 13 14 15 11 C 0.000000 12 C 2.563043 0.000000 13 C 2.542836 2.549691 0.000000 14 C 1.539189 3.931928 3.093352 0.000000 15 C 1.512389 2.930958 3.901787 2.502507 0.000000 16 C 3.175247 3.133644 1.395753 3.834114 4.512534 17 C 3.590963 3.658396 1.399099 3.658015 4.953541 18 C 3.695322 4.489707 5.962855 4.310493 2.231074 19 C 4.455054 4.437882 2.456346 4.851498 5.849116 20 C 4.765040 4.829604 2.446709 4.707083 6.204058 21 C 4.950952 2.544237 3.696447 6.185635 5.467809 22 C 3.929037 4.620022 6.232115 4.777663 2.448955 23 C 5.084729 5.113272 2.797489 5.190523 6.550462 24 C 4.966743 5.619112 7.114318 5.370716 3.598062 25 C 5.704968 3.501483 4.343843 6.658540 6.190158 26 C 6.196955 6.721706 8.393374 6.662522 4.745008 27 C 5.260137 5.924241 7.168815 5.410215 4.145146 28 C 7.393703 7.862987 9.511502 7.741255 5.995586 29 C 6.625757 7.191265 8.446444 6.689646 5.532170 30 C 7.585981 8.076440 9.542978 7.760499 6.332867 31 C 8.961368 9.400934 10.847892 9.067913 7.743187 32 H 1.091273 2.838598 2.645798 2.145831 2.103403 33 H 2.800888 1.090217 3.483464 4.165889 2.589432 34 H 2.790768 1.087605 2.842238 4.267162 3.153944 35 H 2.178899 4.222688 3.568519 1.089178 2.776745 36 H 2.179240 4.269756 2.723166 1.091449 3.455267 37 H 2.166373 4.722283 4.031000 1.091940 2.719605 38 H 3.240471 2.428159 2.772085 3.811218 3.779522 39 H 3.790131 3.892805 2.135635 3.685102 4.995775 40 H 5.161095 5.121571 3.429907 5.620709 6.482161 41 H 5.645779 5.731724 3.428606 5.412361 7.060334 42 H 5.139632 2.882424 3.985436 6.457082 5.652659 43 H 4.959229 5.498121 7.229269 5.811921 3.505987 44 H 6.556617 4.484778 5.151520 7.383490 7.028244 45 H 6.380455 6.862803 8.638846 6.978208 4.874362 46 H 4.619836 5.373328 6.354497 4.640409 3.748548 47 H 8.327524 8.741004 10.480433 8.719286 6.887045 48 H 7.088730 7.646153 8.712657 7.007749 6.160784 16 17 18 19 20 16 C 0.000000 17 C 2.368680 0.000000 18 C 6.684317 6.887536 0.000000 19 C 1.385283 2.784882 8.042235 0.000000 20 C 2.755809 1.393129 8.218476 2.425466 0.000000 21 C 3.863686 4.375543 6.855091 4.641777 5.082007 22 C 6.686139 7.346073 1.372941 8.034020 8.606351 23 C 2.361938 2.383146 8.695803 1.384406 1.383643 24 C 7.971938 7.887599 1.474002 9.323886 9.253510 25 C 5.026808 4.468061 7.290125 5.726034 5.227071 26 C 9.167402 9.233177 2.513955 10.534155 10.596809 27 C 8.210839 7.711155 2.493056 9.514784 9.079877 28 C 10.375914 10.245476 3.785827 11.736629 11.623168 29 C 9.538540 8.892481 3.773328 10.827902 10.253260 30 C 10.550884 10.100571 4.285156 11.878539 11.475114 31 C 11.901437 11.327104 5.713177 13.216386 12.693817 32 H 2.755712 3.868145 4.310831 3.983903 4.835881 33 H 4.160998 4.513887 3.662379 5.495767 5.773869 34 H 2.919868 4.134837 4.821629 4.195923 5.134081 35 H 4.570855 3.872537 4.152789 5.586270 5.014795 36 H 3.366860 3.039633 5.377561 4.147655 3.874057 37 H 4.543975 4.658967 4.305914 5.503729 5.599090 38 H 4.065064 2.941743 4.993342 5.126769 4.266450 39 H 3.351053 1.081244 6.702881 3.866092 2.141187 40 H 2.152738 3.866527 8.681706 1.081711 3.410345 41 H 3.837957 2.163799 8.989464 3.400470 1.082198 42 H 3.780755 4.845057 7.126720 4.484398 5.428464 43 H 7.598381 8.381541 2.217536 8.933719 9.627149 44 H 5.920865 5.039414 7.994610 6.523407 5.712208 45 H 9.268778 9.602066 2.746043 10.637296 10.939811 46 H 7.479184 6.779782 2.688087 8.737293 8.134560 47 H 11.290952 11.262114 4.656311 12.660310 12.638769 48 H 9.894593 8.994558 4.638308 11.131416 10.323596 21 22 23 24 25 21 C 0.000000 22 C 6.902034 0.000000 23 C 5.172740 8.876728 0.000000 24 C 7.851868 2.540824 9.868248 0.000000 25 C 2.102152 7.699306 5.785721 7.985669 0.000000 26 C 8.848428 3.025323 11.156230 1.405808 9.052415 27 C 8.079349 3.785715 9.869146 1.404687 7.865580 28 C 9.897970 4.410018 12.277737 2.429950 9.888862 29 C 9.214875 4.966608 11.116632 2.430409 8.810976 30 C 10.071692 5.225543 12.267859 2.811249 9.784980 31 C 11.300454 6.629457 13.547846 4.239279 10.864632 32 H 5.004483 4.209850 4.850809 5.696669 6.109477 33 H 3.195780 3.861509 6.152546 4.696605 3.874647 34 H 2.649667 4.640322 5.126349 6.089802 4.152817 35 H 6.467965 4.914201 5.739588 4.964970 6.611337 36 H 6.226157 5.796311 4.331641 6.439445 6.692125 37 H 7.059149 4.633808 5.943527 5.371342 7.667724 38 H 3.713269 5.723544 5.169286 5.696807 3.193038 39 H 4.740616 7.351478 3.363738 7.536720 4.387743 40 H 5.156432 8.522602 2.161211 10.025862 6.473026 41 H 5.858003 9.480113 2.144812 9.930787 5.689567 42 H 1.078963 6.968376 5.245706 8.237842 3.158729 43 H 7.635344 1.078059 9.840788 2.948484 8.501806 44 H 3.145049 8.516752 6.400222 8.549531 1.079322 45 H 8.957426 2.726268 11.377326 2.166178 9.386795 46 H 7.532119 4.060905 8.991337 2.149609 7.217679 47 H 10.717554 5.063108 13.253440 3.409679 10.767311 48 H 9.575985 5.907004 11.290169 3.410331 8.953932 26 27 28 29 30 26 C 0.000000 27 C 2.414423 0.000000 28 C 1.385459 2.789368 0.000000 29 C 2.789486 1.387250 2.426637 0.000000 30 C 2.415332 2.415280 1.404469 1.402704 0.000000 31 C 3.720902 3.721616 2.454973 2.454059 1.428031 32 H 6.815705 6.163601 8.087974 7.545421 8.415158 33 H 5.741228 5.059617 6.856836 6.295800 7.104218 34 H 7.085429 6.594448 8.315195 7.900526 8.684038 35 H 6.319740 4.745977 7.264767 5.940543 7.109201 36 H 7.744940 6.412404 8.811842 7.662260 8.783092 37 H 6.557188 5.544892 7.654707 6.804466 7.769738 38 H 6.997649 5.402685 7.867432 6.483579 7.649649 39 H 8.913961 7.181987 9.820237 8.272924 9.541431 40 H 11.175826 10.324875 12.426028 11.664339 12.658102 41 H 11.301801 9.627207 12.257665 10.726397 12.002650 42 H 9.166993 8.621968 10.295376 9.812339 10.597407 43 H 2.914371 4.327901 4.250862 5.326495 5.301970 44 H 9.612269 8.284018 10.337345 9.110016 10.112026 45 H 1.082688 3.403703 2.126577 3.872037 3.387756 46 H 3.393727 1.081404 3.870761 2.141789 3.395607 47 H 2.144038 3.872110 1.082742 3.408396 2.159547 48 H 3.872371 2.146174 3.408592 1.082886 2.157728 31 32 33 34 35 31 C 0.000000 32 H 9.816270 0.000000 33 H 8.423448 3.260779 0.000000 34 H 10.046570 2.641861 1.772098 0.000000 35 H 8.351879 3.058932 4.293563 4.783137 0.000000 36 H 10.066173 2.490522 4.736069 4.558570 1.773135 37 H 9.079676 2.464617 4.862057 4.903373 1.770952 38 H 8.821200 4.056473 2.616401 3.477577 3.518794 39 H 10.700079 4.333245 4.558945 4.595642 3.584118 40 H 14.022005 4.506942 6.170914 4.677537 6.450915 41 H 13.160983 5.811733 6.624046 6.129220 5.572332 42 H 11.871406 4.966657 3.580719 2.551285 6.895609 43 H 6.635096 5.137609 4.705206 5.420443 5.966446 44 H 11.095819 7.044156 4.769721 5.204197 7.217534 45 H 4.579674 6.844934 5.897392 7.066113 6.794522 46 H 4.593183 5.611214 4.630523 6.137347 3.867339 47 H 2.679029 8.959038 7.715641 9.127232 8.289547 48 H 2.677758 8.075812 6.814538 8.448361 6.140007 36 37 38 39 40 36 H 0.000000 37 H 1.768293 0.000000 38 H 4.026507 4.841334 0.000000 39 H 3.206814 4.743323 2.453305 0.000000 40 H 4.943240 6.141831 6.103495 4.947736 0.000000 41 H 4.543004 6.305317 4.807450 2.486021 4.298713 42 H 6.479905 7.230618 4.538281 5.389018 4.785897 43 H 6.823915 5.587002 6.720572 8.410141 9.352788 44 H 7.391327 8.423640 3.723136 4.796883 7.305121 45 H 8.060231 6.793179 7.490045 9.394671 11.189886 46 H 5.576903 4.908522 4.546690 6.192691 9.600669 47 H 9.799375 8.579262 8.876401 10.864951 13.310556 48 H 7.901646 7.197201 6.599943 8.269531 12.025783 41 42 43 44 45 41 H 0.000000 42 H 6.294291 0.000000 43 H 10.520741 7.628913 0.000000 44 H 5.994335 4.172487 9.320369 0.000000 45 H 11.716429 9.154516 2.247284 10.026786 0.000000 46 H 8.632056 8.135438 4.808998 7.613475 4.299410 47 H 13.296490 11.067543 4.691977 11.220634 2.444971 48 H 10.694139 10.259343 6.347309 9.140858 4.954903 46 47 48 46 H 0.000000 47 H 4.953503 0.000000 48 H 2.469363 4.304454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699653 0.0616048 0.0586869 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9177993294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.23D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000114 -0.001685 0.000468 Rot= 0.999999 -0.001238 -0.000099 0.000136 Ang= -0.14 deg. B after Tr= -0.000028 0.003906 -0.001582 Rot= 0.999993 0.003605 0.000152 -0.000849 Ang= 0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1651 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2888 1211. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82531948 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017945 -0.000078826 0.000055370 2 9 0.000049399 0.000038504 -0.000049298 3 9 0.000194630 0.000023253 0.000046225 4 8 0.000042753 -0.000013985 -0.000013810 5 7 0.000109895 -0.000205204 -0.000116604 6 7 0.000071688 0.000005663 -0.000152821 7 7 0.000091664 -0.000014804 0.000022117 8 7 -0.000119394 -0.000026416 0.000016262 9 7 0.000173310 0.000095397 -0.000062676 10 6 -0.000034350 0.000128458 -0.000131253 11 6 -0.000019050 -0.000145674 0.000050961 12 6 -0.000073192 0.000009539 0.000065672 13 6 0.000003684 -0.000035227 0.000119904 14 6 0.000002801 0.000012889 -0.000052248 15 6 -0.000081651 0.000064848 0.000079814 16 6 -0.000107906 -0.000025380 0.000011821 17 6 -0.000051349 0.000003049 -0.000049112 18 6 -0.000152734 -0.000089365 0.000029529 19 6 0.000267723 0.000010616 0.000145619 20 6 0.000131939 0.000045689 0.000017498 21 6 -0.000080318 0.000233480 0.000029894 22 6 0.000152852 0.000081613 -0.000018971 23 6 -0.000354275 -0.000026424 -0.000174962 24 6 0.000075994 0.000031325 0.000057522 25 6 -0.000060704 -0.000012003 0.000148871 26 6 -0.000033986 -0.000066916 0.000122056 27 6 0.000036664 -0.000006916 -0.000092436 28 6 0.000165256 0.000020545 0.000070885 29 6 -0.000048100 0.000034022 -0.000110232 30 6 -0.000032513 0.000037089 0.000001608 31 6 -0.000246265 -0.000157095 0.000097299 32 1 -0.000022413 0.000081161 -0.000058088 33 1 -0.000000842 -0.000042215 -0.000029390 34 1 0.000003620 0.000017533 0.000016284 35 1 0.000004208 0.000001279 -0.000020979 36 1 0.000040722 -0.000007023 0.000024080 37 1 -0.000007040 0.000024087 0.000032658 38 1 0.000000242 -0.000026043 -0.000006625 39 1 -0.000021805 -0.000012206 0.000002681 40 1 -0.000041709 -0.000002948 -0.000019004 41 1 -0.000026310 -0.000003427 -0.000019228 42 1 0.000038460 0.000009454 -0.000028143 43 1 0.000019649 0.000003577 0.000016304 44 1 0.000024304 -0.000038967 -0.000002428 45 1 -0.000089030 0.000027992 -0.000076101 46 1 0.000008086 0.000008020 0.000001240 47 1 -0.000010492 -0.000001469 -0.000012329 48 1 -0.000012063 -0.000010547 0.000014564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354275 RMS 0.000083079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204471 RMS 0.000050689 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.79D-04 DEPred=-5.67D-05 R= 6.69D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 6.2942D-01 1.5058D+00 Trust test= 6.69D+00 RLast= 5.02D-01 DXMaxT set to 6.29D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.36110 0.00000 0.00244 0.00321 0.00471 Eigenvalues --- 0.00712 0.00835 0.00906 0.01247 0.01404 Eigenvalues --- 0.01500 0.01626 0.01765 0.01800 0.02034 Eigenvalues --- 0.02051 0.02110 0.02115 0.02119 0.02139 Eigenvalues --- 0.02150 0.02156 0.02162 0.02175 0.02195 Eigenvalues --- 0.02215 0.02230 0.02243 0.02282 0.02285 Eigenvalues --- 0.02307 0.02383 0.02472 0.02515 0.02916 Eigenvalues --- 0.03685 0.04667 0.04793 0.05215 0.05359 Eigenvalues --- 0.05464 0.05525 0.05641 0.05952 0.06296 Eigenvalues --- 0.07096 0.07697 0.08272 0.09567 0.12822 Eigenvalues --- 0.14061 0.14580 0.15771 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16015 0.16018 Eigenvalues --- 0.16053 0.16091 0.16139 0.16517 0.17118 Eigenvalues --- 0.17623 0.18132 0.19019 0.19839 0.22030 Eigenvalues --- 0.22427 0.22734 0.23325 0.23577 0.23918 Eigenvalues --- 0.24142 0.24378 0.24692 0.24889 0.24997 Eigenvalues --- 0.25017 0.25091 0.25873 0.26015 0.26598 Eigenvalues --- 0.27133 0.27345 0.28630 0.30187 0.30713 Eigenvalues --- 0.31315 0.32745 0.32908 0.34531 0.34548 Eigenvalues --- 0.34661 0.34865 0.34883 0.34994 0.35298 Eigenvalues --- 0.35442 0.35626 0.35649 0.35766 0.35778 Eigenvalues --- 0.35816 0.35895 0.36018 0.36134 0.36593 Eigenvalues --- 0.37069 0.38070 0.39653 0.41325 0.42088 Eigenvalues --- 0.42692 0.42943 0.44782 0.45028 0.45774 Eigenvalues --- 0.45911 0.46242 0.46761 0.47419 0.47512 Eigenvalues --- 0.47637 0.48198 0.49248 0.49880 0.50299 Eigenvalues --- 0.51414 0.52492 0.53919 0.54278 0.58971 Eigenvalues --- 0.61694 0.69084 1.31083 Eigenvalue 2 is 1.73D-08 Eigenvector: D92 D91 D90 D89 D102 1 -0.50543 -0.50542 -0.47585 -0.47584 -0.05006 D104 D86 D66 D64 D4 1 -0.05006 -0.04955 0.04750 0.04489 0.03843 Use linear search instead of GDIIS. RFO step: Lambda=-3.61097975D-01 EMin=-3.61097973D-01 I= 1 Eig= -3.61D-01 Dot1= -2.64D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.64D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.10D-05. Quartic linear search produced a step of -0.06499. Iteration 1 RMS(Cart)= 0.16814326 RMS(Int)= 0.00551642 Iteration 2 RMS(Cart)= 0.01144837 RMS(Int)= 0.00046214 Iteration 3 RMS(Cart)= 0.00015829 RMS(Int)= 0.00043713 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32998 0.00009 0.00057 -0.12950 -0.12884 3.20115 R2 3.25277 0.00003 -0.00009 -0.02626 -0.02608 3.22669 R3 2.57907 -0.00004 0.00006 -0.06162 -0.06156 2.51751 R4 2.56519 -0.00020 -0.00071 0.18488 0.18417 2.74936 R5 2.68189 0.00002 -0.00029 0.09006 0.08977 2.77167 R6 1.84181 -0.00003 -0.00002 0.03593 0.03591 1.87772 R7 2.57251 -0.00009 -0.00035 0.07426 0.07455 2.64706 R8 2.75911 -0.00006 0.00003 0.05867 0.05871 2.81781 R9 2.54159 0.00019 0.00033 -0.14150 -0.14104 2.40054 R10 2.45169 0.00009 0.00001 0.07939 0.07916 2.53085 R11 2.61403 -0.00000 0.00017 0.00183 0.00174 2.61577 R12 2.50162 0.00007 -0.00002 -0.03832 -0.03805 2.46357 R13 2.50668 -0.00009 -0.00014 0.10718 0.10641 2.61309 R14 2.56644 -0.00001 0.00012 0.02044 0.02014 2.58658 R15 2.18634 0.00020 0.00018 0.00099 0.00117 2.18750 R16 2.97102 0.00004 0.00016 -0.02870 -0.02854 2.94248 R17 2.93619 0.00003 0.00002 -0.00215 -0.00212 2.93407 R18 2.91777 -0.00005 -0.00030 -0.00892 -0.00922 2.90854 R19 2.90865 -0.00001 -0.00014 0.00045 0.00031 2.90896 R20 2.85800 0.00002 -0.00003 0.01618 0.01615 2.87415 R21 2.06221 -0.00006 -0.00013 0.00535 0.00522 2.06743 R22 2.06021 -0.00001 0.00003 0.00337 0.00340 2.06361 R23 2.05528 0.00001 -0.00002 -0.00162 -0.00164 2.05364 R24 2.63759 -0.00008 -0.00026 0.05249 0.05206 2.68965 R25 2.64391 0.00005 0.00016 -0.04124 -0.04123 2.60268 R26 2.05825 0.00002 0.00003 -0.00836 -0.00833 2.04992 R27 2.06254 -0.00005 -0.00009 0.01679 0.01670 2.07924 R28 2.06347 -0.00001 0.00001 0.00965 0.00966 2.07313 R29 2.61781 -0.00012 -0.00020 0.03526 0.03504 2.65284 R30 2.63263 -0.00005 -0.00017 0.05112 0.05096 2.68360 R31 2.04325 -0.00002 -0.00003 0.00026 0.00023 2.04349 R32 2.59448 -0.00006 -0.00009 0.00593 0.00588 2.60036 R33 2.78546 -0.00002 0.00009 -0.04339 -0.04330 2.74216 R34 2.61615 0.00016 0.00026 -0.05951 -0.05910 2.55705 R35 2.04414 0.00001 0.00004 -0.00466 -0.00462 2.03952 R36 2.61471 0.00004 0.00025 -0.04292 -0.04249 2.57222 R37 2.04506 0.00003 0.00006 -0.01442 -0.01435 2.03071 R38 2.03895 -0.00004 -0.00007 0.01790 0.01783 2.05677 R39 2.03724 0.00003 -0.00004 0.01807 0.01802 2.05526 R40 2.65659 -0.00005 0.00009 -0.03016 -0.03007 2.62652 R41 2.65447 0.00007 0.00012 -0.04409 -0.04400 2.61047 R42 2.03962 -0.00002 -0.00005 0.01589 0.01584 2.05547 R43 2.61814 0.00005 0.00014 0.00506 0.00523 2.62337 R44 2.04598 -0.00008 -0.00021 0.01172 0.01151 2.05749 R45 2.62152 -0.00005 -0.00006 0.03173 0.03164 2.65316 R46 2.04356 -0.00001 -0.00003 0.00870 0.00867 2.05223 R47 2.65406 0.00006 0.00006 -0.01650 -0.01642 2.63765 R48 2.04609 -0.00002 -0.00010 -0.00121 -0.00131 2.04478 R49 2.65073 0.00007 0.00007 -0.00418 -0.00410 2.64662 R50 2.04636 -0.00002 -0.00008 -0.00876 -0.00884 2.03751 R51 2.69859 -0.00010 -0.00020 0.00976 0.00956 2.70815 A1 1.55915 -0.00000 -0.00011 0.06242 0.06204 1.62119 A2 1.88877 0.00001 -0.00052 -0.01714 -0.01766 1.87111 A3 2.10566 0.00005 0.00056 0.01816 0.01857 2.12423 A4 1.90593 -0.00005 -0.00006 0.04222 0.04252 1.94845 A5 2.27159 0.00000 -0.00059 -0.06040 -0.06117 2.21042 A6 1.96574 -0.00009 -0.00002 -0.01437 -0.01582 1.94993 A7 1.79816 -0.00004 -0.00001 0.04427 0.04505 1.84321 A8 1.79899 -0.00010 -0.00025 0.08238 0.08009 1.87908 A9 1.87106 -0.00001 0.00021 0.00970 0.01044 1.88150 A10 1.90200 0.00008 0.00024 -0.04887 -0.04879 1.85321 A11 1.92481 0.00001 0.00059 -0.00550 -0.00544 1.91937 A12 1.92252 -0.00007 -0.00051 0.03546 0.03496 1.95749 A13 1.90886 0.00002 -0.00036 0.01155 0.01093 1.91980 A14 1.93359 -0.00003 -0.00016 -0.00194 -0.00296 1.93063 A15 1.94959 0.00008 0.00033 -0.00545 -0.00524 1.94435 A16 1.98287 -0.00001 -0.00019 -0.00233 -0.00265 1.98022 A17 1.85398 -0.00007 -0.00063 0.03473 0.03408 1.88806 A18 1.92301 -0.00007 -0.00014 0.02952 0.02945 1.95246 A19 1.88699 0.00002 0.00021 -0.03421 -0.03377 1.85322 A20 1.86150 0.00005 0.00041 -0.02565 -0.02504 1.83646 A21 1.96112 0.00006 -0.00016 0.02064 0.02043 1.98155 A22 1.88594 0.00003 0.00043 -0.04314 -0.04324 1.84270 A23 1.87168 -0.00005 -0.00024 0.00392 0.00368 1.87536 A24 1.89791 -0.00005 -0.00012 0.04713 0.04732 1.94522 A25 1.94456 0.00000 0.00006 -0.02117 -0.02096 1.92360 A26 1.90098 0.00001 0.00005 -0.00995 -0.00997 1.89101 A27 2.15137 -0.00010 -0.00010 -0.03838 -0.03832 2.11305 A28 2.10921 0.00006 0.00018 0.03398 0.03431 2.14351 A29 2.02257 0.00004 -0.00008 0.00448 0.00405 2.02662 A30 1.93432 0.00003 0.00028 0.01821 0.01834 1.95266 A31 1.93242 0.00001 0.00005 -0.00724 -0.00716 1.92526 A32 1.91419 -0.00007 -0.00033 0.02959 0.02909 1.94328 A33 1.89902 -0.00001 0.00007 -0.01325 -0.01312 1.88590 A34 1.89496 0.00002 -0.00001 -0.02140 -0.02174 1.87322 A35 1.88791 0.00001 -0.00005 -0.00714 -0.00718 1.88073 A36 1.97697 0.00000 -0.00006 -0.02216 -0.02304 1.95393 A37 2.09998 0.00010 0.00025 -0.01178 -0.01128 2.08870 A38 2.20561 -0.00011 -0.00021 0.03293 0.03287 2.23849 A39 2.08539 -0.00009 -0.00028 0.00700 0.00679 2.09219 A40 2.03231 0.00009 0.00017 0.00603 0.00627 2.03858 A41 2.16548 0.00000 0.00011 -0.01304 -0.01312 2.15236 A42 2.13607 -0.00000 0.00002 -0.00338 -0.00351 2.13257 A43 2.06473 0.00002 0.00034 0.03593 0.03633 2.10106 A44 2.08235 -0.00001 -0.00036 -0.03259 -0.03288 2.04947 A45 1.99563 0.00012 -0.00000 0.01507 0.01440 2.01003 A46 2.08258 0.00009 -0.00002 0.03836 0.03867 2.12126 A47 2.20496 -0.00020 0.00002 -0.05342 -0.05308 2.15188 A48 2.04258 0.00002 0.00021 -0.02505 -0.02469 2.01789 A49 2.11248 0.00003 0.00018 0.00393 0.00403 2.11651 A50 2.12813 -0.00006 -0.00039 0.02113 0.02066 2.14878 A51 2.06367 -0.00000 0.00019 -0.02303 -0.02265 2.04102 A52 2.11847 0.00002 0.00001 -0.01767 -0.01777 2.10070 A53 2.10105 -0.00002 -0.00020 0.04072 0.04041 2.14146 A54 1.92564 0.00008 0.00013 -0.07152 -0.07316 1.85249 A55 2.14740 -0.00006 -0.00038 0.02431 0.02320 2.17060 A56 2.21013 -0.00002 0.00025 0.04760 0.04728 2.25741 A57 1.92723 -0.00003 0.00017 -0.04155 -0.04188 1.88534 A58 2.10128 0.00002 -0.00057 0.02879 0.02802 2.12930 A59 2.25468 0.00001 0.00037 0.01263 0.01272 2.26740 A60 2.06541 0.00002 0.00020 -0.04063 -0.04062 2.02479 A61 2.08178 0.00003 0.00024 -0.01940 -0.01936 2.06242 A62 2.13599 -0.00005 -0.00044 0.06004 0.05989 2.19588 A63 2.12216 -0.00018 0.00021 -0.05585 -0.05564 2.06652 A64 2.09411 0.00009 -0.00017 0.06158 0.06140 2.15552 A65 2.06692 0.00009 -0.00004 -0.00573 -0.00580 2.06111 A66 1.99604 0.00011 0.00018 -0.09690 -0.09780 1.89823 A67 2.12755 -0.00010 -0.00032 0.04906 0.04826 2.17581 A68 2.15959 -0.00002 0.00014 0.04804 0.04772 2.20732 A69 2.11263 -0.00002 0.00002 0.01290 0.01295 2.12557 A70 2.10267 -0.00008 0.00019 -0.04640 -0.04622 2.05645 A71 2.06788 0.00010 -0.00021 0.03351 0.03328 2.10116 A72 2.11245 -0.00003 0.00013 0.00364 0.00372 2.11617 A73 2.07896 0.00002 -0.00013 0.02492 0.02481 2.10377 A74 2.09177 0.00001 0.00000 -0.02856 -0.02854 2.06324 A75 2.09320 -0.00009 -0.00016 0.00506 0.00495 2.09815 A76 2.09631 0.00005 0.00005 -0.00482 -0.00480 2.09151 A77 2.09368 0.00004 0.00011 -0.00023 -0.00015 2.09352 A78 2.09310 -0.00006 -0.00019 0.00306 0.00284 2.09594 A79 2.09698 0.00002 0.00011 -0.00626 -0.00613 2.09085 A80 2.09310 0.00004 0.00008 0.00320 0.00329 2.09639 A81 2.08808 0.00011 0.00024 -0.01892 -0.01865 2.06943 A82 2.09712 -0.00007 -0.00019 -0.01101 -0.01121 2.08591 A83 2.09799 -0.00003 -0.00005 0.02993 0.02986 2.12784 A84 3.14155 -0.00002 -0.00022 0.24446 0.24424 3.38578 A85 3.14247 -0.00007 -0.00108 -0.03049 -0.03157 3.11090 D1 0.00860 0.00004 0.00112 0.07015 0.07180 0.08040 D2 3.11470 0.00002 0.00045 0.04198 0.04380 -3.12469 D3 -0.00402 -0.00004 -0.00087 -0.07091 -0.07264 -0.07666 D4 3.14037 -0.00001 0.00067 -0.02815 -0.02875 3.11162 D5 -2.77561 0.00002 -0.00516 -0.03644 -0.04163 -2.81725 D6 -0.69519 -0.00003 -0.00552 -0.01546 -0.02118 -0.71637 D7 1.43089 -0.00001 -0.00519 -0.05303 -0.05799 1.37289 D8 -3.14019 -0.00002 0.00202 -0.00635 -0.00539 3.13761 D9 -0.00303 -0.00003 -0.00100 -0.01228 -0.01438 -0.01741 D10 -1.00560 -0.00001 0.00347 -0.00706 -0.00304 -1.00864 D11 1.08830 -0.00002 0.00351 0.03560 0.03904 1.12733 D12 3.13509 -0.00002 0.00366 0.00369 0.00774 -3.14036 D13 2.14148 0.00000 0.00717 -0.00010 0.00704 2.14852 D14 -2.04781 -0.00001 0.00721 0.04257 0.04911 -1.99869 D15 -0.00102 -0.00001 0.00736 0.01065 0.01782 0.01680 D16 -0.00085 0.00005 0.00142 0.06017 0.05964 0.05879 D17 -3.13728 0.00002 -0.00011 -0.01691 -0.01796 3.12795 D18 3.13574 0.00004 -0.00193 0.05381 0.05040 -3.09705 D19 -0.00069 0.00000 -0.00346 -0.02328 -0.02721 -0.02789 D20 -0.01068 -0.00003 -0.00105 -0.04857 -0.04886 -0.05953 D21 -3.11421 -0.00001 -0.00034 -0.01718 -0.01665 -3.13085 D22 0.00763 -0.00000 0.00037 -0.00775 -0.00818 -0.00055 D23 -3.13656 0.00000 0.00004 0.00002 -0.00082 -3.13738 D24 0.00604 0.00000 0.00028 -0.03996 -0.03902 -0.03298 D25 -3.13887 0.00002 0.00064 0.02484 0.02567 -3.11321 D26 0.00424 -0.00005 -0.00116 -0.07857 -0.08178 -0.07754 D27 3.14044 -0.00001 0.00045 0.00185 0.00093 3.14137 D28 -0.00658 0.00003 0.00054 0.07483 0.07523 0.06865 D29 3.13841 0.00001 0.00018 0.00868 0.00907 -3.13571 D30 -0.92049 0.00002 -0.00034 -0.03257 -0.03281 -0.95330 D31 1.26805 -0.00001 -0.00040 0.00104 0.00070 1.26876 D32 -2.97423 -0.00000 -0.00040 -0.00941 -0.00965 -2.98388 D33 -2.98766 -0.00003 -0.00046 0.00083 0.00041 -2.98725 D34 -0.79912 -0.00006 -0.00052 0.03444 0.03392 -0.76520 D35 1.24179 -0.00005 -0.00052 0.02400 0.02356 1.26535 D36 1.16645 0.00005 0.00029 -0.02711 -0.02698 1.13947 D37 -2.92820 0.00001 0.00023 0.00650 0.00654 -2.92166 D38 -0.88729 0.00002 0.00023 -0.00395 -0.00382 -0.89111 D39 1.13943 0.00005 0.00081 -0.01802 -0.01662 1.12281 D40 -0.94751 0.00001 0.00045 -0.00841 -0.00785 -0.95536 D41 -3.04288 0.00003 0.00042 -0.01358 -0.01278 -3.05565 D42 -3.09568 0.00004 0.00091 -0.01470 -0.01379 -3.10947 D43 1.10056 0.00001 0.00055 -0.00510 -0.00502 1.09554 D44 -0.99481 0.00002 0.00052 -0.01026 -0.00995 -1.00475 D45 -0.98132 0.00000 0.00002 0.02211 0.02222 -0.95909 D46 -3.06826 -0.00004 -0.00034 0.03172 0.03099 -3.03727 D47 1.11956 -0.00002 -0.00037 0.02655 0.02606 1.14563 D48 -3.10524 -0.00001 0.00021 0.03675 0.03703 -3.06821 D49 0.04573 -0.00002 0.00047 0.02563 0.02627 0.07200 D50 1.12444 -0.00003 -0.00018 0.02123 0.02091 1.14535 D51 -2.00777 -0.00003 0.00008 0.01012 0.01014 -1.99763 D52 -0.99797 0.00007 0.00079 -0.02947 -0.02873 -1.02671 D53 2.15300 0.00007 0.00106 -0.04058 -0.03950 2.11350 D54 1.13055 0.00001 -0.00113 -0.00603 -0.00725 1.12330 D55 -0.97852 -0.00001 -0.00143 0.00337 0.00195 -0.97657 D56 -3.06062 0.00001 -0.00119 -0.00206 -0.00316 -3.06377 D57 -1.09071 0.00001 -0.00103 -0.02181 -0.02302 -1.11373 D58 3.08340 -0.00000 -0.00133 -0.01241 -0.01381 3.06959 D59 1.00131 0.00001 -0.00109 -0.01784 -0.01892 0.98238 D60 -3.11883 -0.00001 -0.00157 0.01231 0.01071 -3.10812 D61 1.05528 -0.00003 -0.00188 0.02170 0.01992 1.07520 D62 -1.02681 -0.00002 -0.00163 0.01627 0.01481 -1.01200 D63 1.92459 -0.00004 -0.00186 0.01241 0.01061 1.93520 D64 -1.25751 -0.00006 -0.00262 -0.02110 -0.02391 -1.28142 D65 -2.15595 0.00001 -0.00167 0.02725 0.02578 -2.13017 D66 0.94514 -0.00002 -0.00243 -0.00627 -0.00874 0.93640 D67 -0.11192 0.00002 -0.00125 -0.01241 -0.01355 -0.12547 D68 2.98916 -0.00001 -0.00201 -0.04593 -0.04806 2.94110 D69 0.00610 0.00001 -0.00007 0.00217 0.00226 0.00836 D70 -3.13606 0.00000 0.00015 -0.00966 -0.00926 3.13787 D71 3.13874 0.00001 -0.00032 0.01294 0.01251 -3.13194 D72 -0.00342 0.00001 -0.00010 0.00111 0.00099 -0.00243 D73 3.13588 -0.00000 -0.00006 0.00298 0.00314 3.13902 D74 0.00322 0.00000 0.00007 0.00822 0.00859 0.01180 D75 0.00301 -0.00000 0.00019 -0.00711 -0.00690 -0.00389 D76 -3.12966 0.00000 0.00031 -0.00187 -0.00145 -3.13111 D77 -3.14045 -0.00001 0.00021 -0.00590 -0.00567 3.13707 D78 0.00152 -0.00001 0.00019 -0.00755 -0.00733 -0.00580 D79 0.00169 -0.00001 -0.00001 0.00560 0.00553 0.00722 D80 -3.13952 -0.00000 -0.00003 0.00395 0.00387 -3.13566 D81 -0.00098 -0.00000 -0.00017 0.00606 0.00599 0.00501 D82 -3.14043 0.00000 0.00005 0.00048 0.00063 -3.13980 D83 3.13160 -0.00001 -0.00029 0.00110 0.00103 3.13263 D84 -0.00785 0.00000 -0.00007 -0.00447 -0.00433 -0.01218 D85 -0.00093 0.00004 0.00050 0.06050 0.05936 0.05843 D86 3.13755 0.00000 -0.00124 0.01294 0.01085 -3.13479 D87 -3.13972 0.00003 0.00085 0.05192 0.05169 -3.08803 D88 -0.00124 -0.00001 -0.00089 0.00436 0.00318 0.00194 D89 -3.12654 -0.00003 -0.01280 -0.00320 -0.01578 3.14086 D90 0.01576 -0.00003 -0.01301 0.00590 -0.00686 0.00890 D91 0.01212 -0.00002 -0.01317 0.00573 -0.00769 0.00443 D92 -3.12876 -0.00003 -0.01338 0.01483 0.00123 -3.12753 D93 -3.14122 -0.00001 -0.00009 0.00859 0.00848 -3.13274 D94 0.00061 -0.00000 0.00003 -0.00679 -0.00679 -0.00618 D95 -0.00001 -0.00001 -0.00007 0.01025 0.01017 0.01016 D96 -3.14137 -0.00000 0.00005 -0.00513 -0.00510 3.13672 D97 3.14090 0.00001 0.00017 -0.01431 -0.01425 3.12665 D98 -0.00094 0.00000 0.00006 0.00121 0.00132 0.00038 D99 -0.00282 0.00000 -0.00004 -0.00886 -0.00883 -0.01164 D100 3.13853 -0.00000 -0.00016 0.00666 0.00674 -3.13791 D101 -3.14118 -0.00000 -0.00076 0.00747 0.00642 -3.13475 D102 0.00214 -0.00002 -0.00168 0.00511 0.00326 0.00540 D103 -0.00029 0.00000 -0.00056 -0.00146 -0.00198 -0.00226 D104 -3.14016 -0.00001 -0.00147 -0.00382 -0.00514 3.13789 D105 3.14146 0.00000 0.00060 -0.00785 -0.00752 3.13394 D106 -0.00065 0.00001 0.00050 -0.00256 -0.00220 -0.00285 D107 0.00056 -0.00000 0.00040 0.00098 0.00139 0.00195 D108 -3.14155 -0.00000 0.00030 0.00628 0.00671 -3.13484 D109 -0.00001 -0.00000 0.00033 0.00112 0.00139 0.00137 D110 -3.14117 -0.00000 -0.00007 -0.00101 -0.00110 3.14092 D111 3.13989 0.00001 0.00122 0.00336 0.00455 -3.13874 D112 -0.00126 0.00001 0.00082 0.00122 0.00206 0.00080 D113 -0.00052 0.00000 -0.00001 -0.00019 -0.00025 -0.00077 D114 -3.14149 -0.00000 -0.00015 -0.00061 -0.00077 3.14093 D115 3.14159 0.00000 0.00009 -0.00554 -0.00547 3.13612 D116 0.00062 -0.00000 -0.00005 -0.00596 -0.00598 -0.00536 D117 0.00006 0.00000 0.00007 -0.00029 -0.00018 -0.00012 D118 3.14093 0.00001 -0.00003 -0.00210 -0.00207 3.13886 D119 3.14121 0.00000 0.00047 0.00184 0.00231 -3.13967 D120 -0.00110 0.00000 0.00037 0.00003 0.00042 -0.00068 D121 0.00020 -0.00000 -0.00023 -0.00018 -0.00037 -0.00017 D122 -3.14067 -0.00001 -0.00013 0.00166 0.00158 -3.13909 D123 3.14117 0.00000 -0.00009 0.00024 0.00014 3.14132 D124 0.00030 0.00000 0.00001 0.00207 0.00210 0.00240 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.715406 0.001800 NO RMS Displacement 0.169553 0.001200 NO Predicted change in Energy=-6.496710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.810348 -1.757505 2.297946 2 9 0 -3.484035 -1.156258 1.789256 3 9 0 -7.242077 -1.211631 -1.053954 4 8 0 -1.000197 0.338842 -1.413234 5 7 0 -2.154674 2.112046 0.647086 6 7 0 1.607667 -0.999590 0.028758 7 7 0 -1.909786 2.869451 -0.505523 8 7 0 -3.446539 3.793700 0.721261 9 7 0 8.894213 0.935654 -1.339698 10 6 0 -1.625387 -0.225491 -0.212450 11 6 0 -0.902701 -1.565113 0.115697 12 6 0 -1.438365 0.830926 0.909913 13 6 0 -3.120697 -0.483523 -0.470133 14 6 0 -0.911737 -2.518899 -1.092535 15 6 0 0.497953 -1.375652 0.677407 16 6 0 -3.975629 -0.947905 0.568724 17 6 0 -3.711964 -0.283140 -1.697793 18 6 0 2.702931 -0.949676 0.873704 19 6 0 -5.345720 -1.194385 0.387567 20 6 0 -5.092700 -0.528493 -1.921510 21 6 0 -3.019396 2.664686 1.395780 22 6 0 2.447571 -1.286470 2.183240 23 6 0 -5.820658 -0.969857 -0.859426 24 6 0 4.015681 -0.561267 0.392574 25 6 0 -2.696672 3.905195 -0.418377 26 6 0 5.069823 -0.532567 1.297983 27 6 0 4.273532 -0.206888 -0.917464 28 6 0 6.352396 -0.163862 0.915578 29 6 0 5.561510 0.170181 -1.329930 30 6 0 6.615376 0.193496 -0.407806 31 6 0 7.944191 0.574858 -0.785380 32 1 0 -1.463712 -2.070558 0.907344 33 1 0 -0.387636 1.102124 1.032074 34 1 0 -1.803481 0.441685 1.856580 35 1 0 -0.346761 -2.118765 -1.927653 36 1 0 -1.943339 -2.695382 -1.432066 37 1 0 -0.472652 -3.491214 -0.836937 38 1 0 -1.238596 1.303001 -1.443265 39 1 0 -3.124385 0.059610 -2.538405 40 1 0 -5.964794 -1.541281 1.200728 41 1 0 -5.523362 -0.363673 -2.892148 42 1 0 -3.372912 2.248347 2.337214 43 1 0 3.118951 -1.322663 3.038113 44 1 0 -2.775161 4.687498 -1.170006 45 1 0 4.860972 -0.809289 2.330091 46 1 0 3.477859 -0.209287 -1.656570 47 1 0 7.149717 -0.151970 1.646994 48 1 0 5.736633 0.441772 -2.358569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.366004 0.000000 3 F 8.739265 4.712726 0.000000 4 O 4.630940 4.319805 6.441592 0.000000 5 N 5.146855 3.708580 6.310470 2.953302 0.000000 6 N 2.521778 5.389743 8.918251 3.266757 4.921364 7 N 6.055352 4.893936 6.737161 2.838182 1.400764 8 N 7.170976 5.064001 6.527697 4.740960 2.121880 9 N 9.264687 12.937831 16.281042 9.912665 11.287564 10 C 3.818633 2.885780 5.764357 1.466703 2.546179 11 C 2.780964 3.103425 6.456060 2.443805 3.920626 12 C 3.699097 2.984445 6.458474 2.414777 1.491122 13 C 4.973772 2.385251 4.225725 2.462163 2.986362 14 C 3.878228 4.096123 6.464027 2.877040 5.100669 15 C 1.693974 4.140117 7.933005 3.091072 4.381939 16 C 5.152789 1.332207 3.656818 3.799614 3.561645 17 C 6.212165 3.601916 3.706524 2.796698 3.696016 18 C 2.502583 6.257752 10.133492 4.539110 5.746461 19 C 6.470226 2.330677 2.382110 4.947448 4.602457 20 C 7.359365 4.092881 2.416434 4.214166 4.711914 21 C 5.919173 3.869151 6.233624 4.168606 1.270314 22 C 1.707493 5.946102 10.216374 5.240551 5.923710 23 C 7.386449 3.536957 1.454897 5.025559 5.020672 24 C 3.916067 7.651828 11.368928 5.406493 6.729387 25 C 7.193314 5.577803 6.873614 4.072670 2.155077 26 C 4.543514 8.590624 12.552912 6.704863 7.720816 27 C 4.973623 8.270882 11.560164 5.325019 7.010500 28 C 5.930003 9.924895 13.776304 7.728952 8.810339 29 C 6.281003 9.659744 12.880893 6.564403 8.198715 30 C 6.695211 10.423388 13.943489 7.683031 9.039215 31 C 8.114095 11.841869 15.293345 8.969503 10.315133 32 H 2.683864 2.386507 6.162300 3.377150 4.247275 33 H 3.348891 3.906571 7.529165 2.633887 2.071371 34 H 3.444321 2.319960 6.386156 3.368610 2.091965 35 H 4.396032 4.958258 7.009395 2.594501 5.272342 36 H 4.730264 3.888388 5.515533 3.177481 5.242032 37 H 3.805171 4.627886 7.146237 3.908932 6.035565 38 H 5.249907 4.641028 6.520484 0.993649 2.421430 39 H 6.494176 4.509582 4.557964 2.419949 3.911546 40 H 6.866818 2.578521 2.612224 5.917337 5.307573 41 H 8.306367 5.167455 2.655554 4.810378 5.477538 42 H 5.792069 3.450209 6.200153 4.831340 2.087873 43 H 2.463043 6.722109 11.140387 6.288281 6.732410 44 H 8.149885 6.588567 7.400440 4.703240 3.212442 45 H 4.160252 8.369709 12.573680 7.048687 7.783700 46 H 5.015056 7.825499 10.783546 4.518035 6.513129 47 H 6.571840 10.682019 14.681340 8.719346 9.627942 48 H 7.126586 10.236155 13.148485 6.803612 8.607932 6 7 8 9 10 6 N 0.000000 7 N 5.256179 0.000000 8 N 7.000014 2.172750 0.000000 9 N 7.662349 11.007353 12.833945 0.000000 10 C 3.333174 3.121770 4.510245 10.643351 0.000000 11 C 2.574748 4.589717 5.962776 10.215260 1.557094 12 C 3.661357 2.526120 3.584185 10.575154 1.552641 13 C 4.782536 3.565108 4.451991 12.129644 1.539134 14 C 3.148490 5.511352 7.040169 10.399599 2.558039 15 C 1.339266 5.021696 6.502549 8.939129 2.573575 16 C 5.609584 4.471456 4.773470 13.146204 2.579875 17 C 5.638507 3.822066 4.747936 12.670019 2.561908 18 C 1.384207 6.145336 7.767807 6.839999 4.520897 19 C 6.965363 5.396111 5.347824 14.501593 3.890971 20 C 6.994312 4.866414 5.326859 14.075367 3.877494 21 C 6.058497 2.210908 1.382787 12.345301 3.589260 22 C 2.330136 6.594519 7.917452 7.675162 4.842932 23 C 7.481295 5.491854 5.552161 14.845507 4.309636 24 C 2.474473 6.905618 8.646300 5.389027 5.683348 25 C 6.540962 1.303667 1.368761 12.000651 4.272309 26 C 3.716929 7.971280 9.569619 4.872268 6.870337 27 C 2.937780 6.918597 8.848142 4.778532 5.940929 28 C 4.898708 8.915389 10.569729 3.571559 8.057373 29 C 4.341345 7.986612 9.923821 3.419496 7.284010 30 C 5.166352 8.935809 10.746088 2.571442 8.253720 31 C 6.579760 10.121479 11.932294 1.157576 9.620064 32 H 3.369311 5.157409 6.193202 11.016947 2.164336 33 H 3.066771 2.793670 4.086327 9.581531 2.200779 34 H 4.129667 3.388935 3.901870 11.175905 2.181222 35 H 2.983268 5.417362 7.182103 9.750423 2.856797 36 H 4.197542 5.641541 7.000329 11.430025 2.772890 37 H 3.359366 6.529414 8.021343 10.372467 3.519052 38 H 3.945883 1.945154 3.970361 10.139994 2.000200 39 H 5.486762 3.674653 4.967155 12.109956 2.781788 40 H 7.681739 6.229682 5.918911 15.276748 4.749614 41 H 7.732249 5.404351 5.886736 14.559012 4.732239 42 H 6.378420 3.256940 2.237150 12.873430 3.959105 43 H 3.382983 7.444419 8.640059 7.590710 5.854800 44 H 7.279368 2.120308 2.196933 12.258851 5.135792 45 H 3.989528 8.210785 9.632786 5.725313 6.991293 46 H 2.638660 6.311122 8.344176 5.545105 5.303665 47 H 5.835363 9.789633 11.344864 3.625812 8.970250 48 H 4.982491 8.233780 10.249459 3.354449 7.697428 11 12 13 14 15 11 C 0.000000 12 C 2.580449 0.000000 13 C 2.536246 2.542153 0.000000 14 C 1.539355 3.938078 3.067515 0.000000 15 C 1.520936 2.944889 3.899663 2.535139 0.000000 16 C 3.166870 3.117428 1.423299 3.822988 4.495299 17 C 3.581084 3.634629 1.377280 3.634038 4.955660 18 C 3.735495 4.508013 5.994818 4.403905 2.254311 19 C 4.466740 4.431947 2.488313 4.858523 5.853664 20 C 4.772933 4.818624 2.448941 4.704187 6.223138 21 C 4.900021 2.469494 3.661026 6.124009 5.404825 22 C 3.946733 4.604913 6.220187 4.851240 2.465055 23 C 5.048910 5.057457 2.770895 5.152803 6.515472 24 C 5.027410 5.652650 7.188755 5.506116 3.621983 25 C 5.781681 3.577544 4.409458 6.701452 6.268470 26 C 6.175354 6.660797 8.379335 6.740856 4.690192 27 C 5.450284 6.086225 7.412912 5.680058 4.261998 28 C 7.432345 7.854017 9.579242 7.895970 5.983282 29 C 6.847417 7.379141 8.749132 7.013589 5.662033 30 C 7.738750 8.185685 9.759783 8.030154 6.408025 31 C 9.146525 9.537921 11.119861 9.385794 7.835222 32 H 1.094035 2.901596 2.676140 2.122546 2.093775 33 H 2.866913 1.092017 3.498646 4.230892 2.655076 34 H 2.805231 1.086737 2.829251 4.272885 3.160659 35 H 2.188808 4.236042 3.534559 1.084771 2.837622 36 H 2.180827 4.263181 2.683991 1.100287 3.485896 37 H 2.191419 4.760775 4.024040 1.097052 2.776853 38 H 3.281656 2.408362 2.771454 3.851852 3.832497 39 H 3.823593 3.915161 2.138401 3.692569 5.052006 40 H 5.177127 5.118642 3.464031 5.634552 6.486015 41 H 5.642792 5.707008 3.413696 5.399139 7.072628 42 H 5.057624 2.790833 3.925293 6.367668 5.556251 43 H 4.977246 5.471408 7.207299 5.894037 3.527799 44 H 6.652390 4.581074 5.229596 7.443823 7.133583 45 H 6.220509 6.662496 8.464893 6.925409 4.699794 46 H 4.916147 5.642529 6.709976 4.992093 3.960770 47 H 8.317649 8.675513 10.491595 8.837104 6.832530 48 H 7.364126 7.893985 9.103552 7.387099 6.321705 16 17 18 19 20 16 C 0.000000 17 C 2.376664 0.000000 18 C 6.685520 6.943180 0.000000 19 C 1.403823 2.801474 8.067031 0.000000 20 C 2.761344 1.420098 8.292314 2.416458 0.000000 21 C 3.827429 4.328917 6.788313 4.617435 5.049693 22 C 6.631651 7.349080 1.376053 7.998019 8.618538 23 C 2.333287 2.370872 8.698030 1.353134 1.361158 24 C 8.002596 8.010211 1.451089 9.382787 9.397800 25 C 5.114946 4.495539 7.375294 5.802819 5.259082 26 C 9.084301 9.282062 2.440526 10.476182 10.660301 27 C 8.414661 8.023895 2.495357 9.757473 9.425383 28 C 10.363548 10.398812 3.733343 11.755284 11.797128 29 C 9.788362 9.291833 3.779095 11.125624 10.693470 30 C 10.697000 10.418504 4.272744 12.067587 11.827579 31 C 12.092746 11.723251 5.705048 13.458371 13.132734 32 H 2.772136 3.877660 4.314907 4.013457 4.852828 33 H 4.158245 4.519102 3.713027 5.501994 5.789663 34 H 2.882319 4.098933 4.817643 4.169194 5.102369 35 H 4.557576 3.840176 4.302905 5.586083 5.005291 36 H 3.344703 3.002925 5.472832 4.140080 3.854016 37 H 4.551390 4.639608 4.412486 5.524639 5.594539 38 H 4.075049 2.949267 5.096914 5.143671 4.293856 39 H 3.375493 1.081367 6.827793 3.881771 2.144921 40 H 2.169862 3.880668 8.694043 1.079268 3.396272 41 H 3.835940 2.171205 9.066253 3.387945 1.074604 42 H 3.702276 4.775423 7.020333 4.421029 5.367051 43 H 7.521395 8.376802 2.235365 8.870879 9.625995 44 H 6.018477 5.085607 8.121821 6.605327 5.756935 45 H 9.011501 9.486618 2.607280 10.397031 10.827305 46 H 7.813576 7.190321 2.747904 9.110678 8.580592 47 H 11.205780 11.365779 4.583473 12.601934 12.757459 48 H 10.238568 9.499375 4.646189 11.534159 10.881493 21 22 23 24 25 21 C 0.000000 22 C 6.791130 0.000000 23 C 5.113016 8.815990 0.000000 24 C 7.804197 2.488246 9.924113 0.000000 25 C 2.221301 7.757901 5.806888 8.103247 0.000000 26 C 8.698704 2.868493 11.110725 1.389894 9.108132 27 C 8.172138 3.756860 10.123150 1.381403 8.108148 28 C 9.801110 4.256157 12.328159 2.427283 10.011108 29 C 9.342590 4.915365 11.448791 2.427267 9.109272 30 C 10.108834 5.125858 12.498492 2.822887 10.024523 31 C 11.372118 6.518441 13.851451 4.255767 11.155887 32 H 5.008119 4.188179 4.828664 5.706723 6.243985 33 H 3.082213 3.881876 6.114622 4.750267 3.910583 34 H 2.575367 4.600508 5.050431 6.083739 4.239000 35 H 6.408556 5.039886 5.694265 5.180748 6.639886 36 H 6.155074 5.859656 4.282401 6.587387 6.720319 37 H 7.026096 4.744477 5.912607 5.499219 7.734877 38 H 3.617403 5.783141 5.148014 5.869687 3.154013 39 H 4.719667 7.426477 3.338962 7.743169 4.412027 40 H 5.138441 8.473378 2.142786 10.060984 6.554862 41 H 5.816109 9.494572 2.141916 10.090678 5.686207 42 H 1.088398 6.811510 5.154300 8.140446 3.285685 43 H 7.501700 1.087597 9.758683 2.895294 8.549812 44 H 3.276381 8.614493 6.432509 8.723917 1.087706 45 H 8.662657 2.464502 11.148813 2.128380 9.321932 46 H 7.732456 4.118975 9.363564 2.147588 7.522428 47 H 10.554976 4.866706 13.235623 3.400482 10.847937 48 H 9.782869 5.867945 11.739298 3.396550 9.320959 26 27 28 29 30 26 C 0.000000 27 C 2.376626 0.000000 28 C 1.388226 2.771925 0.000000 29 C 2.764333 1.403993 2.404036 0.000000 30 C 2.413632 2.429875 1.395782 1.400532 0.000000 31 C 3.718707 3.755304 2.443927 2.477391 1.433090 32 H 6.723473 6.302314 8.045316 7.705846 8.492775 33 H 5.703226 5.219263 6.858887 6.468379 7.207014 34 H 6.964446 6.711637 8.232284 8.029363 8.721594 35 H 6.500779 5.101261 7.535536 6.364292 7.491852 36 H 7.830413 6.716167 8.985502 8.033968 9.091003 37 H 6.635548 5.772308 7.792551 7.075307 8.000086 38 H 7.118981 5.739319 8.083253 6.894749 7.999254 39 H 9.067171 7.578103 10.089069 8.770257 9.970975 40 H 11.081052 10.539955 12.397248 11.924303 12.800684 41 H 11.393037 9.995154 12.472864 11.207137 12.402878 42 H 8.949484 8.665404 10.120347 9.878797 10.560467 43 H 2.730972 4.269029 4.037715 5.222498 5.137907 44 H 9.740833 8.585038 10.545030 9.483239 10.438352 45 H 1.088779 3.354785 2.154476 3.853033 3.402879 46 H 3.371682 1.085992 3.857586 2.142964 3.400833 47 H 2.143041 3.853816 1.082050 3.389433 2.151062 48 H 3.842440 2.153650 3.386147 1.078206 2.153905 31 32 33 34 35 31 C 0.000000 32 H 9.918275 0.000000 33 H 8.544033 3.352523 0.000000 34 H 10.100238 2.707002 1.766524 0.000000 35 H 8.792057 3.047477 4.374446 4.795661 0.000000 36 H 10.434362 2.468458 4.786778 4.547081 1.768376 37 H 9.347665 2.458247 4.959756 4.949125 1.757591 38 H 9.235073 4.117881 2.625221 3.456868 3.569101 39 H 11.218376 4.378201 4.617895 4.605070 3.582392 40 H 14.208537 4.541579 6.174197 4.656052 6.456203 41 H 13.663612 5.816387 6.627500 6.085765 5.550478 42 H 11.858667 4.933814 3.453852 2.440932 6.813102 43 H 6.442254 5.108848 4.711681 5.360903 6.107681 44 H 11.487657 7.190731 4.837803 5.303896 7.266111 45 H 4.596549 6.604289 5.734652 6.797359 6.852999 46 H 4.617573 5.870018 4.887807 6.376406 4.283375 47 H 2.660058 8.855463 7.665675 8.975306 8.534844 48 H 2.714027 8.295961 7.031302 8.638334 6.614357 36 37 38 39 40 36 H 0.000000 37 H 1.774950 0.000000 38 H 4.060031 4.892729 0.000000 39 H 3.195127 4.747108 2.510290 0.000000 40 H 4.943243 6.173973 6.116991 4.961037 0.000000 41 H 4.515006 6.286103 4.820403 2.461584 4.281736 42 H 6.378998 7.171423 4.443085 5.350140 4.729771 43 H 6.891563 5.711237 6.779754 8.484543 9.270285 44 H 7.434213 8.503165 3.726999 4.838576 7.388628 45 H 8.000613 6.757982 7.476945 9.392719 10.909100 46 H 5.968287 5.200901 4.957566 6.666301 9.955001 47 H 9.931426 8.684525 9.057065 11.095923 13.195444 48 H 8.347581 7.505928 7.087547 8.871078 12.390500 41 42 43 44 45 41 H 0.000000 42 H 6.228427 0.000000 43 H 10.525076 7.442288 0.000000 44 H 6.002724 4.313624 9.411209 0.000000 45 H 11.632057 8.783282 1.949227 10.038719 0.000000 46 H 9.086940 8.302008 4.838230 7.957105 4.262214 47 H 13.463119 10.814974 4.421857 11.395576 2.477306 48 H 11.301369 10.406628 6.252173 9.585902 4.931071 46 47 48 46 H 0.000000 47 H 4.939571 0.000000 48 H 2.453313 4.288807 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833407 0.0602263 0.0568411 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3064.7076006430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.020789 -0.002041 0.001420 Rot= 0.999999 -0.000905 -0.000588 -0.000272 Ang= -0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3432 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2822. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2437 880. Error on total polarization charges = 0.02244 SCF Done: E(RB3LYP) = -1795.78435050 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007611179 -0.003945656 0.034887462 2 9 0.007978745 -0.003376572 0.016729823 3 9 0.041701063 0.006960368 0.004128768 4 8 -0.012102170 0.000291084 0.012889429 5 7 0.059549040 -0.038968294 -0.049911901 6 7 -0.018982587 -0.002692836 0.008815426 7 7 0.033422113 -0.037672081 -0.006286109 8 7 -0.015442270 0.016090603 0.032649961 9 7 0.006006990 -0.001465773 0.008397316 10 6 0.006645481 0.022642537 -0.019029411 11 6 0.008550148 -0.004469053 -0.000976943 12 6 0.002621265 0.009262291 -0.001695214 13 6 -0.005104532 -0.007659727 0.026233900 14 6 -0.003188057 -0.005013865 -0.003447847 15 6 0.027016909 0.006571738 -0.030278369 16 6 -0.012863321 0.004850152 -0.026955801 17 6 -0.021592728 -0.001341687 -0.016649453 18 6 -0.016850387 -0.001517165 -0.000363071 19 6 0.028121097 -0.000247961 0.021149893 20 6 0.025990203 0.006565886 -0.002502776 21 6 -0.055925493 0.068602480 -0.013410082 22 6 -0.001253457 -0.005036872 -0.002219353 23 6 -0.062726028 -0.006857050 -0.019530421 24 6 0.003335123 0.001531304 0.003433348 25 6 -0.023586797 -0.027225353 0.044544516 26 6 0.012608007 -0.000063701 0.011882684 27 6 0.009660357 0.007797542 -0.024394291 28 6 -0.004789281 -0.003491059 0.011040094 29 6 -0.007767259 -0.002394917 0.001560031 30 6 0.002577187 -0.001948762 0.007602267 31 6 -0.011841637 0.003711924 -0.020673014 32 1 -0.001665140 0.004458158 -0.000222801 33 1 0.000015328 -0.005656242 -0.002820307 34 1 -0.001569959 0.003276249 0.001504637 35 1 0.001749601 0.003052978 -0.001813904 36 1 0.005089961 0.000645277 0.002122543 37 1 -0.001622978 0.003642238 0.002443026 38 1 0.003715843 -0.013646533 0.000979560 39 1 0.002266587 0.000256553 0.001709167 40 1 -0.000531544 -0.000241512 0.000954287 41 1 -0.003403194 0.000084692 -0.003205095 42 1 -0.000788277 0.007795370 -0.005855836 43 1 -0.007325997 -0.001395046 -0.004964317 44 1 0.000213308 -0.004442426 0.005710794 45 1 0.008150150 0.002520459 -0.004250389 46 1 0.000881362 -0.000567049 0.002539247 47 1 0.000381441 -0.000074564 0.000569124 48 1 0.000286965 0.000801871 -0.003020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.068602480 RMS 0.017057193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079495128 RMS 0.010667381 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 -- RFO/linear search 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 18 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00243 0.00283 0.00406 0.00648 Eigenvalues --- 0.00725 0.00878 0.01213 0.01329 0.01507 Eigenvalues --- 0.01617 0.01761 0.01799 0.02034 0.02051 Eigenvalues --- 0.02093 0.02110 0.02117 0.02140 0.02148 Eigenvalues --- 0.02157 0.02160 0.02175 0.02195 0.02215 Eigenvalues --- 0.02228 0.02243 0.02281 0.02285 0.02311 Eigenvalues --- 0.02367 0.02480 0.02521 0.02816 0.03407 Eigenvalues --- 0.04314 0.04777 0.04881 0.05120 0.05363 Eigenvalues --- 0.05463 0.05499 0.05784 0.06374 0.07302 Eigenvalues --- 0.07962 0.08764 0.09756 0.12534 0.13257 Eigenvalues --- 0.14589 0.15666 0.15835 0.15984 0.15994 Eigenvalues --- 0.15995 0.16001 0.16002 0.16012 0.16021 Eigenvalues --- 0.16054 0.16109 0.16317 0.17016 0.17403 Eigenvalues --- 0.17947 0.18984 0.20071 0.21439 0.22053 Eigenvalues --- 0.22537 0.22832 0.23377 0.23696 0.24019 Eigenvalues --- 0.24084 0.24502 0.24791 0.24958 0.25021 Eigenvalues --- 0.25044 0.25932 0.26027 0.26396 0.27104 Eigenvalues --- 0.27223 0.27678 0.28677 0.30752 0.31046 Eigenvalues --- 0.31284 0.32773 0.33659 0.34571 0.34645 Eigenvalues --- 0.34752 0.34866 0.34938 0.35320 0.35570 Eigenvalues --- 0.35623 0.35640 0.35710 0.35747 0.35790 Eigenvalues --- 0.35963 0.35994 0.36123 0.36338 0.37303 Eigenvalues --- 0.38769 0.39843 0.40073 0.41531 0.42049 Eigenvalues --- 0.42720 0.43696 0.44702 0.44993 0.46086 Eigenvalues --- 0.46160 0.46513 0.46888 0.47472 0.47684 Eigenvalues --- 0.47789 0.48333 0.49865 0.50653 0.51980 Eigenvalues --- 0.52347 0.53773 0.54439 0.59329 0.61932 Eigenvalues --- 0.68325 0.73859 1.32042 RFO step: Lambda=-6.50542096D-02 EMin= 4.14280455D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13432418 RMS(Int)= 0.00273051 Iteration 2 RMS(Cart)= 0.00613743 RMS(Int)= 0.00021215 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00021213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20115 0.02349 0.00000 0.09960 0.09965 3.30080 R2 3.22669 0.00337 0.00000 0.01991 0.02010 3.24679 R3 2.51751 0.01880 0.00000 0.04884 0.04884 2.56634 R4 2.74936 -0.04245 0.00000 -0.14362 -0.14362 2.60574 R5 2.77167 -0.02007 0.00000 -0.06988 -0.06988 2.70179 R6 1.87772 -0.01416 0.00000 -0.02901 -0.02901 1.84872 R7 2.64706 -0.04069 0.00000 -0.06310 -0.06267 2.58439 R8 2.81781 -0.01368 0.00000 -0.04454 -0.04454 2.77328 R9 2.40054 0.07950 0.00000 0.12286 0.12289 2.52344 R10 2.53085 -0.02723 0.00000 -0.06123 -0.06139 2.46946 R11 2.61577 -0.00852 0.00000 -0.00288 -0.00304 2.61273 R12 2.46357 0.03095 0.00000 0.03409 0.03431 2.49789 R13 2.61309 -0.04166 0.00000 -0.08440 -0.08482 2.52826 R14 2.58658 -0.00821 0.00000 -0.01538 -0.01565 2.57093 R15 2.18750 0.00045 0.00000 0.00023 0.00023 2.18773 R16 2.94248 0.00073 0.00000 0.02379 0.02379 2.96627 R17 2.93407 -0.00304 0.00000 0.00234 0.00234 2.93641 R18 2.90854 -0.00002 0.00000 0.00552 0.00552 2.91406 R19 2.90896 -0.00090 0.00000 -0.00088 -0.00088 2.90808 R20 2.87415 -0.00509 0.00000 -0.01276 -0.01276 2.86139 R21 2.06743 -0.00137 0.00000 -0.00562 -0.00562 2.06181 R22 2.06361 -0.00171 0.00000 -0.00301 -0.00301 2.06060 R23 2.05364 0.00067 0.00000 0.00065 0.00065 2.05429 R24 2.68965 -0.01389 0.00000 -0.04041 -0.04050 2.64914 R25 2.60268 0.01458 0.00000 0.03441 0.03434 2.63702 R26 2.04992 0.00344 0.00000 0.00691 0.00691 2.05683 R27 2.07924 -0.00553 0.00000 -0.01369 -0.01369 2.06555 R28 2.07313 -0.00331 0.00000 -0.00783 -0.00783 2.06530 R29 2.65284 -0.01375 0.00000 -0.02969 -0.02972 2.62312 R30 2.68360 -0.01589 0.00000 -0.04129 -0.04127 2.64233 R31 2.04349 -0.00002 0.00000 -0.00030 -0.00030 2.04319 R32 2.60036 0.00671 0.00000 -0.00383 -0.00381 2.59656 R33 2.74216 0.02110 0.00000 0.03637 0.03637 2.77853 R34 2.55705 0.02563 0.00000 0.05047 0.05055 2.60760 R35 2.03952 0.00110 0.00000 0.00388 0.00388 2.04340 R36 2.57222 0.00981 0.00000 0.03381 0.03390 2.60612 R37 2.03071 0.00427 0.00000 0.01185 0.01185 2.04256 R38 2.05677 -0.00779 0.00000 -0.01529 -0.01529 2.04148 R39 2.05526 -0.00838 0.00000 -0.01439 -0.01439 2.04087 R40 2.62652 0.01931 0.00000 0.02514 0.02514 2.65166 R41 2.61047 0.01849 0.00000 0.03730 0.03727 2.64775 R42 2.05547 -0.00716 0.00000 -0.01342 -0.01342 2.04204 R43 2.62337 -0.00451 0.00000 -0.00371 -0.00368 2.61968 R44 2.05749 -0.00623 0.00000 -0.01078 -0.01078 2.04671 R45 2.65316 -0.01228 0.00000 -0.02646 -0.02648 2.62668 R46 2.05223 -0.00237 0.00000 -0.00655 -0.00655 2.04567 R47 2.63765 0.00954 0.00000 0.01498 0.01500 2.65265 R48 2.04478 0.00066 0.00000 0.00087 0.00087 2.04565 R49 2.64662 0.00015 0.00000 0.00391 0.00391 2.65053 R50 2.03751 0.00313 0.00000 0.00687 0.00687 2.04438 R51 2.70815 -0.00157 0.00000 -0.00772 -0.00772 2.70043 A1 1.62119 -0.01727 0.00000 -0.04864 -0.04842 1.57277 A2 1.87111 -0.00055 0.00000 0.01251 0.01251 1.88362 A3 2.12423 -0.00702 0.00000 -0.01300 -0.01314 2.11109 A4 1.94845 -0.01141 0.00000 -0.03422 -0.03392 1.91452 A5 2.21042 0.01843 0.00000 0.04724 0.04708 2.25750 A6 1.94993 0.00216 0.00000 0.01025 0.00960 1.95953 A7 1.84321 -0.02814 0.00000 -0.04218 -0.04143 1.80178 A8 1.87908 -0.03656 0.00000 -0.06984 -0.07103 1.80805 A9 1.88150 -0.00246 0.00000 -0.00884 -0.00864 1.87285 A10 1.85321 0.00464 0.00000 0.03078 0.03072 1.88393 A11 1.91937 -0.00176 0.00000 -0.00137 -0.00158 1.91779 A12 1.95749 -0.00362 0.00000 -0.02257 -0.02251 1.93498 A13 1.91980 0.00275 0.00000 -0.00112 -0.00118 1.91862 A14 1.93063 0.00037 0.00000 0.00393 0.00371 1.93434 A15 1.94435 0.00227 0.00000 0.00716 0.00713 1.95149 A16 1.98022 0.00065 0.00000 0.00390 0.00389 1.98410 A17 1.88806 -0.00297 0.00000 -0.02272 -0.02276 1.86531 A18 1.95246 -0.00357 0.00000 -0.02049 -0.02045 1.93201 A19 1.85322 0.00211 0.00000 0.01893 0.01904 1.87226 A20 1.83646 0.00155 0.00000 0.01445 0.01455 1.85101 A21 1.98155 -0.00756 0.00000 -0.01530 -0.01532 1.96623 A22 1.84270 0.00747 0.00000 0.03193 0.03173 1.87443 A23 1.87536 -0.00132 0.00000 -0.00632 -0.00629 1.86907 A24 1.94522 -0.00428 0.00000 -0.03057 -0.03041 1.91481 A25 1.92360 0.00633 0.00000 0.01659 0.01664 1.94024 A26 1.89101 -0.00039 0.00000 0.00541 0.00544 1.89645 A27 2.11305 0.00272 0.00000 0.02916 0.02925 2.14229 A28 2.14351 -0.00761 0.00000 -0.02819 -0.02810 2.11541 A29 2.02662 0.00489 0.00000 -0.00097 -0.00114 2.02548 A30 1.95266 -0.00172 0.00000 -0.01170 -0.01176 1.94090 A31 1.92526 0.00082 0.00000 0.00535 0.00537 1.93063 A32 1.94328 -0.00421 0.00000 -0.02123 -0.02131 1.92198 A33 1.88590 0.00095 0.00000 0.00815 0.00817 1.89407 A34 1.87322 0.00312 0.00000 0.01575 0.01560 1.88882 A35 1.88073 0.00133 0.00000 0.00525 0.00525 1.88598 A36 1.95393 0.01174 0.00000 0.01986 0.01957 1.97350 A37 2.08870 0.00129 0.00000 0.01111 0.01123 2.09993 A38 2.23849 -0.01297 0.00000 -0.03013 -0.03005 2.20844 A39 2.09219 -0.00123 0.00000 -0.00489 -0.00483 2.08735 A40 2.03858 0.00122 0.00000 -0.00392 -0.00386 2.03472 A41 2.15236 0.00001 0.00000 0.00885 0.00873 2.16109 A42 2.13257 0.00163 0.00000 0.00390 0.00385 2.13641 A43 2.10106 -0.00372 0.00000 -0.02365 -0.02363 2.07743 A44 2.04947 0.00209 0.00000 0.01978 0.01980 2.06928 A45 2.01003 -0.00348 0.00000 -0.00777 -0.00803 2.00201 A46 2.12126 -0.01500 0.00000 -0.03007 -0.02995 2.09131 A47 2.15188 0.01847 0.00000 0.03786 0.03798 2.18986 A48 2.01789 0.00190 0.00000 0.01818 0.01824 2.03613 A49 2.11651 -0.00111 0.00000 -0.00265 -0.00268 2.11383 A50 2.14878 -0.00079 0.00000 -0.01553 -0.01556 2.13323 A51 2.04102 -0.00238 0.00000 0.01385 0.01396 2.05498 A52 2.10070 0.00312 0.00000 0.01253 0.01247 2.11317 A53 2.14146 -0.00074 0.00000 -0.02637 -0.02643 2.11503 A54 1.85249 0.02683 0.00000 0.06234 0.06155 1.91403 A55 2.17060 -0.00703 0.00000 -0.01959 -0.01969 2.15091 A56 2.25741 -0.01939 0.00000 -0.03956 -0.03963 2.21778 A57 1.88534 0.00724 0.00000 0.03046 0.03044 1.91579 A58 2.12930 -0.00677 0.00000 -0.02110 -0.02122 2.10808 A59 2.26740 -0.00035 0.00000 -0.00822 -0.00836 2.25903 A60 2.02479 0.00506 0.00000 0.02979 0.02970 2.05450 A61 2.06242 0.00100 0.00000 0.01406 0.01397 2.07639 A62 2.19588 -0.00605 0.00000 -0.04378 -0.04362 2.15226 A63 2.06652 0.02014 0.00000 0.04066 0.04067 2.10719 A64 2.15552 -0.01771 0.00000 -0.04605 -0.04604 2.10947 A65 2.06111 -0.00243 0.00000 0.00542 0.00540 2.06651 A66 1.89823 0.04984 0.00000 0.08814 0.08768 1.98592 A67 2.17581 -0.02371 0.00000 -0.04333 -0.04356 2.13225 A68 2.20732 -0.02577 0.00000 -0.04223 -0.04246 2.16486 A69 2.12557 -0.00382 0.00000 -0.01110 -0.01108 2.11449 A70 2.05645 0.00932 0.00000 0.03024 0.03023 2.08668 A71 2.10116 -0.00551 0.00000 -0.01914 -0.01915 2.08201 A72 2.11617 0.00144 0.00000 -0.00226 -0.00231 2.11386 A73 2.10377 -0.00213 0.00000 -0.01531 -0.01529 2.08848 A74 2.06324 0.00069 0.00000 0.01758 0.01760 2.08084 A75 2.09815 -0.00089 0.00000 -0.00532 -0.00528 2.09287 A76 2.09151 0.00026 0.00000 0.00393 0.00391 2.09542 A77 2.09352 0.00063 0.00000 0.00140 0.00138 2.09490 A78 2.09594 -0.00029 0.00000 -0.00415 -0.00417 2.09178 A79 2.09085 -0.00008 0.00000 0.00478 0.00479 2.09564 A80 2.09639 0.00037 0.00000 -0.00064 -0.00063 2.09577 A81 2.06943 0.00598 0.00000 0.01742 0.01744 2.08686 A82 2.08591 0.00418 0.00000 0.00892 0.00891 2.09482 A83 2.12784 -0.01016 0.00000 -0.02633 -0.02634 2.10150 A84 3.38578 -0.02266 0.00000 -0.15274 -0.15274 3.23304 A85 3.11090 0.00156 0.00000 0.01423 0.01423 3.12513 D1 0.08040 -0.00341 0.00000 -0.03776 -0.03756 0.04285 D2 -3.12469 -0.00295 0.00000 -0.02611 -0.02554 3.13296 D3 -0.07666 0.00398 0.00000 0.03872 0.03827 -0.03839 D4 3.11162 0.00158 0.00000 0.01576 0.01519 3.12681 D5 -2.81725 0.00163 0.00000 0.01442 0.01444 -2.80281 D6 -0.71637 -0.00140 0.00000 -0.00002 -0.00007 -0.71644 D7 1.37289 0.00080 0.00000 0.02191 0.02193 1.39483 D8 3.13761 0.00081 0.00000 0.00303 0.00253 3.14014 D9 -0.01741 0.00115 0.00000 0.00478 0.00446 -0.01295 D10 -1.00864 0.00281 0.00000 0.00883 0.00911 -0.99953 D11 1.12733 -0.00194 0.00000 -0.01648 -0.01648 1.11085 D12 -3.14036 0.00059 0.00000 0.00217 0.00232 -3.13803 D13 2.14852 0.00270 0.00000 0.00756 0.00755 2.15607 D14 -1.99869 -0.00205 0.00000 -0.01776 -0.01804 -2.01674 D15 0.01680 0.00049 0.00000 0.00090 0.00076 0.01756 D16 0.05879 -0.00335 0.00000 -0.03064 -0.03155 0.02724 D17 3.12795 0.00158 0.00000 0.01102 0.01052 3.13847 D18 -3.09705 -0.00325 0.00000 -0.02939 -0.03006 -3.12711 D19 -0.02789 0.00168 0.00000 0.01226 0.01201 -0.01588 D20 -0.05953 0.00210 0.00000 0.02477 0.02512 -0.03442 D21 -3.13085 0.00083 0.00000 0.00976 0.01016 -3.12070 D22 -0.00055 0.00040 0.00000 0.00484 0.00456 0.00401 D23 -3.13738 -0.00003 0.00000 -0.00046 -0.00078 -3.13816 D24 -0.03298 0.00304 0.00000 0.02681 0.02733 -0.00565 D25 -3.11321 -0.00235 0.00000 -0.01543 -0.01524 -3.12845 D26 -0.07754 0.00732 0.00000 0.04999 0.04882 -0.02872 D27 3.14137 0.00120 0.00000 0.00404 0.00333 -3.13848 D28 0.06865 -0.00566 0.00000 -0.04710 -0.04719 0.02146 D29 -3.13571 0.00002 0.00000 -0.00382 -0.00362 -3.13933 D30 -0.95330 0.00296 0.00000 0.01837 0.01841 -0.93489 D31 1.26876 0.00054 0.00000 -0.00037 -0.00032 1.26844 D32 -2.98388 0.00091 0.00000 0.00505 0.00514 -2.97874 D33 -2.98725 0.00087 0.00000 -0.00098 -0.00102 -2.98827 D34 -0.76520 -0.00156 0.00000 -0.01972 -0.01974 -0.78494 D35 1.26535 -0.00119 0.00000 -0.01429 -0.01428 1.25107 D36 1.13947 0.00094 0.00000 0.01072 0.01065 1.15013 D37 -2.92166 -0.00148 0.00000 -0.00802 -0.00807 -2.92973 D38 -0.89111 -0.00111 0.00000 -0.00260 -0.00261 -0.89372 D39 1.12281 0.00220 0.00000 0.01462 0.01489 1.13770 D40 -0.95536 0.00085 0.00000 0.00588 0.00592 -0.94944 D41 -3.05565 -0.00009 0.00000 0.00801 0.00816 -3.04749 D42 -3.10947 0.00011 0.00000 0.01057 0.01059 -3.09888 D43 1.09554 -0.00124 0.00000 0.00183 0.00163 1.09716 D44 -1.00475 -0.00218 0.00000 0.00396 0.00387 -1.00088 D45 -0.95909 0.00136 0.00000 -0.00416 -0.00412 -0.96321 D46 -3.03727 0.00001 0.00000 -0.01291 -0.01309 -3.05035 D47 1.14563 -0.00093 0.00000 -0.01078 -0.01084 1.13479 D48 -3.06821 -0.00294 0.00000 -0.01956 -0.01950 -3.08771 D49 0.07200 -0.00265 0.00000 -0.01643 -0.01636 0.05564 D50 1.14535 -0.00053 0.00000 -0.00719 -0.00724 1.13811 D51 -1.99763 -0.00024 0.00000 -0.00406 -0.00410 -2.00173 D52 -1.02671 0.00189 0.00000 0.01967 0.01965 -1.00706 D53 2.11350 0.00218 0.00000 0.02280 0.02279 2.13629 D54 1.12330 0.00053 0.00000 0.00505 0.00498 1.12828 D55 -0.97657 -0.00009 0.00000 -0.00115 -0.00116 -0.97773 D56 -3.06377 0.00043 0.00000 0.00249 0.00251 -3.06126 D57 -1.11373 0.00070 0.00000 0.01060 0.01053 -1.10320 D58 3.06959 0.00008 0.00000 0.00441 0.00439 3.07398 D59 0.98238 0.00060 0.00000 0.00805 0.00806 0.99044 D60 -3.10812 -0.00057 0.00000 -0.00714 -0.00713 -3.11525 D61 1.07520 -0.00118 0.00000 -0.01333 -0.01328 1.06192 D62 -1.01200 -0.00067 0.00000 -0.00970 -0.00961 -1.02161 D63 1.93520 -0.00187 0.00000 -0.01182 -0.01179 1.92341 D64 -1.28142 -0.00020 0.00000 0.00434 0.00428 -1.27714 D65 -2.13017 -0.00124 0.00000 -0.01612 -0.01606 -2.14623 D66 0.93640 0.00043 0.00000 0.00003 0.00001 0.93641 D67 -0.12547 0.00041 0.00000 0.00451 0.00454 -0.12093 D68 2.94110 0.00207 0.00000 0.02066 0.02061 2.96171 D69 0.00836 -0.00037 0.00000 -0.00085 -0.00081 0.00755 D70 3.13787 0.00017 0.00000 0.00330 0.00336 3.14123 D71 -3.13194 -0.00062 0.00000 -0.00375 -0.00377 -3.13571 D72 -0.00243 -0.00009 0.00000 0.00039 0.00039 -0.00204 D73 3.13902 -0.00002 0.00000 -0.00098 -0.00092 3.13810 D74 0.01180 -0.00028 0.00000 -0.00313 -0.00306 0.00875 D75 -0.00389 0.00025 0.00000 0.00203 0.00204 -0.00185 D76 -3.13111 -0.00000 0.00000 -0.00013 -0.00009 -3.13120 D77 3.13707 0.00033 0.00000 0.00157 0.00158 3.13865 D78 -0.00580 0.00034 0.00000 0.00252 0.00253 -0.00328 D79 0.00722 -0.00018 0.00000 -0.00244 -0.00246 0.00476 D80 -3.13566 -0.00016 0.00000 -0.00150 -0.00151 -3.13717 D81 0.00501 -0.00024 0.00000 -0.00231 -0.00228 0.00273 D82 -3.13980 -0.00007 0.00000 -0.00006 -0.00003 -3.13983 D83 3.13263 -0.00004 0.00000 -0.00055 -0.00050 3.13213 D84 -0.01218 0.00013 0.00000 0.00169 0.00175 -0.01043 D85 0.05843 -0.00240 0.00000 -0.02961 -0.03030 0.02813 D86 -3.13479 0.00005 0.00000 -0.00454 -0.00494 -3.13973 D87 -3.08803 -0.00207 0.00000 -0.02442 -0.02482 -3.11285 D88 0.00194 0.00038 0.00000 0.00065 0.00054 0.00248 D89 3.14086 0.00039 0.00000 0.00435 0.00444 -3.13788 D90 0.00890 0.00006 0.00000 0.00011 0.00023 0.00913 D91 0.00443 0.00000 0.00000 -0.00125 -0.00137 0.00307 D92 -3.12753 -0.00033 0.00000 -0.00548 -0.00558 -3.13311 D93 -3.13274 -0.00025 0.00000 -0.00326 -0.00326 -3.13600 D94 -0.00618 0.00024 0.00000 0.00238 0.00238 -0.00381 D95 0.01016 -0.00026 0.00000 -0.00423 -0.00423 0.00593 D96 3.13672 0.00023 0.00000 0.00141 0.00141 3.13813 D97 3.12665 0.00046 0.00000 0.00571 0.00568 3.13233 D98 0.00038 -0.00007 0.00000 -0.00014 -0.00013 0.00025 D99 -0.01164 0.00028 0.00000 0.00333 0.00335 -0.00829 D100 -3.13791 -0.00025 0.00000 -0.00253 -0.00247 -3.14038 D101 -3.13475 -0.00013 0.00000 -0.00256 -0.00266 -3.13741 D102 0.00540 -0.00004 0.00000 -0.00227 -0.00235 0.00305 D103 -0.00226 0.00009 0.00000 0.00114 0.00115 -0.00111 D104 3.13789 0.00018 0.00000 0.00143 0.00147 3.13936 D105 3.13394 0.00040 0.00000 0.00381 0.00371 3.13765 D106 -0.00285 0.00022 0.00000 0.00186 0.00180 -0.00105 D107 0.00195 -0.00005 0.00000 -0.00060 -0.00060 0.00135 D108 -3.13484 -0.00023 0.00000 -0.00254 -0.00251 -3.13734 D109 0.00137 -0.00006 0.00000 -0.00095 -0.00097 0.00040 D110 3.14092 0.00001 0.00000 0.00013 0.00013 3.14105 D111 -3.13874 -0.00016 0.00000 -0.00129 -0.00132 -3.14006 D112 0.00080 -0.00009 0.00000 -0.00021 -0.00022 0.00059 D113 -0.00077 -0.00003 0.00000 -0.00010 -0.00012 -0.00089 D114 3.14093 -0.00002 0.00000 -0.00003 -0.00003 3.14090 D115 3.13612 0.00014 0.00000 0.00171 0.00169 3.13782 D116 -0.00536 0.00015 0.00000 0.00179 0.00178 -0.00358 D117 -0.00012 -0.00002 0.00000 0.00020 0.00021 0.00009 D118 3.13886 0.00002 0.00000 0.00098 0.00100 3.13986 D119 -3.13967 -0.00008 0.00000 -0.00089 -0.00090 -3.14056 D120 -0.00068 -0.00005 0.00000 -0.00011 -0.00011 -0.00079 D121 -0.00017 0.00006 0.00000 0.00031 0.00032 0.00016 D122 -3.13909 -0.00001 0.00000 -0.00054 -0.00052 -3.13961 D123 3.14132 0.00005 0.00000 0.00024 0.00023 3.14155 D124 0.00240 -0.00001 0.00000 -0.00062 -0.00061 0.00178 Item Value Threshold Converged? Maximum Force 0.079495 0.000450 NO RMS Force 0.010667 0.000300 NO Maximum Displacement 0.564369 0.001800 NO RMS Displacement 0.135089 0.001200 NO Predicted change in Energy=-2.320184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773155 -1.738983 2.490079 2 9 0 -3.570314 -1.155989 1.755170 3 9 0 -7.101872 -1.168106 -1.342005 4 8 0 -0.941999 0.317020 -1.318435 5 7 0 -2.151607 2.080853 0.710211 6 7 0 1.576672 -1.015457 0.170889 7 7 0 -1.868059 2.813297 -0.409369 8 7 0 -3.474847 3.817786 0.798058 9 7 0 8.747336 0.918701 -1.594589 10 6 0 -1.598030 -0.211654 -0.163340 11 6 0 -0.884528 -1.561172 0.202209 12 6 0 -1.449171 0.822392 0.986934 13 6 0 -3.085104 -0.471711 -0.477854 14 6 0 -0.829216 -2.522223 -0.998415 15 6 0 0.492537 -1.377359 0.804414 16 6 0 -3.994516 -0.931811 0.484699 17 6 0 -3.601465 -0.259312 -1.756736 18 6 0 2.678612 -0.965187 1.004421 19 6 0 -5.336919 -1.172815 0.226462 20 6 0 -4.944220 -0.490739 -2.070707 21 6 0 -3.092794 2.700351 1.426828 22 6 0 2.425736 -1.304075 2.311782 23 6 0 -5.770526 -0.942142 -1.063052 24 6 0 3.987734 -0.571652 0.462932 25 6 0 -2.684826 3.847736 -0.309134 26 6 0 5.119535 -0.518511 1.290681 27 6 0 4.134473 -0.234642 -0.889122 28 6 0 6.356927 -0.143906 0.790386 29 6 0 5.368603 0.142602 -1.405514 30 6 0 6.491375 0.190618 -0.566246 31 6 0 7.765345 0.579154 -1.084032 32 1 0 -1.489537 -2.040553 0.973296 33 1 0 -0.395359 1.062247 1.131747 34 1 0 -1.848398 0.432126 1.919705 35 1 0 -0.215406 -2.115769 -1.800105 36 1 0 -1.832906 -2.707705 -1.389504 37 1 0 -0.401996 -3.480792 -0.693331 38 1 0 -1.150192 1.271377 -1.372526 39 1 0 -2.939846 0.086278 -2.538939 40 1 0 -6.001229 -1.523998 1.004034 41 1 0 -5.321036 -0.320453 -3.069359 42 1 0 -3.483173 2.309637 2.355270 43 1 0 3.101612 -1.343735 3.153198 44 1 0 -2.721018 4.626800 -1.057099 45 1 0 5.026968 -0.773173 2.339310 46 1 0 3.273937 -0.264817 -1.545190 47 1 0 7.218335 -0.108481 1.445023 48 1 0 5.462819 0.398765 -2.452357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443612 0.000000 3 F 8.776493 4.697292 0.000000 4 O 4.655500 4.304049 6.336417 0.000000 5 N 5.129650 3.685352 6.266774 2.947824 0.000000 6 N 2.558862 5.387129 8.810748 3.215165 4.876276 7 N 6.008833 4.830956 6.641851 2.813430 1.367601 8 N 7.196259 5.065927 6.526431 4.811469 2.185318 9 N 9.345340 12.932507 15.987995 9.711926 11.200432 10 C 3.872452 2.909013 5.709320 1.429726 2.514981 11 C 2.830879 3.128787 6.418292 2.417285 3.889461 12 C 3.709288 3.000571 6.429547 2.413991 1.467555 13 C 5.029987 2.385385 4.167271 2.433428 2.966227 14 C 3.917991 4.118549 6.426344 2.859446 5.084923 15 C 1.746707 4.178480 7.894679 3.071694 4.354263 16 C 5.234860 1.358051 3.612249 3.758820 3.538830 17 C 6.273928 3.624705 3.640159 2.756270 3.696524 18 C 2.537067 6.296753 10.060058 4.488712 5.718036 19 C 6.540452 2.336263 2.361180 4.890975 4.578928 20 C 7.419384 4.119164 2.375983 4.151645 4.705878 21 C 5.981952 3.899640 6.221262 4.224057 1.335346 22 C 1.718127 6.023650 10.205095 5.210381 5.913953 23 C 7.488622 3.581765 1.378897 4.996536 5.037811 24 C 3.975615 7.689956 11.251352 5.316510 6.692417 25 C 7.141755 5.484771 6.762824 4.064738 2.108379 26 C 4.671096 8.725572 12.518619 6.651902 7.743588 27 C 4.998051 8.197860 11.284145 5.124375 6.887249 28 C 6.050764 10.025229 13.665114 7.611432 8.794949 29 C 6.311431 9.569770 12.539328 6.313613 8.049017 30 C 6.764801 10.413448 13.682993 7.472404 8.938874 31 C 8.187720 11.813930 14.971761 8.714443 10.189227 32 H 2.740684 2.392365 6.133522 3.333163 4.182528 33 H 3.325264 3.922954 7.488074 2.618696 2.073562 34 H 3.451316 2.348228 6.387369 3.364574 2.067151 35 H 4.418699 4.981623 6.966444 2.584261 5.259487 36 H 4.772959 3.913487 5.489502 3.154002 5.238384 37 H 3.814312 4.630130 7.117418 3.886609 5.996913 38 H 5.261298 4.640214 6.432302 0.978299 2.448649 39 H 6.512218 4.514432 4.508724 2.352502 3.893152 40 H 6.938791 2.570794 2.615717 5.863361 5.282128 41 H 8.370110 5.199926 2.621764 4.758998 5.486046 42 H 5.875868 3.518277 6.233741 4.891237 2.128762 43 H 2.453092 6.819408 11.151179 6.253351 6.729955 44 H 8.081764 6.486202 7.270075 4.669841 3.151104 45 H 4.364682 8.625602 12.681357 7.084927 7.895021 46 H 4.970964 7.650512 10.417035 4.261933 6.326574 47 H 6.729861 10.843818 14.627326 8.626054 9.650334 48 H 7.140770 10.085536 12.710603 6.504934 8.414912 6 7 8 9 10 6 N 0.000000 7 N 5.182878 0.000000 8 N 7.019360 2.246919 0.000000 9 N 7.633892 10.848081 12.787150 0.000000 10 C 3.291890 3.046929 4.547870 10.504893 0.000000 11 C 2.521168 4.525190 5.999832 10.106981 1.569685 12 C 3.633090 2.467556 3.620970 10.518664 1.553880 13 C 4.738004 3.503879 4.492175 11.966077 1.542056 14 C 3.070166 5.467536 7.100873 10.193417 2.574326 15 C 1.306781 4.960573 6.536797 8.897686 2.581838 16 C 5.580645 4.398524 4.788207 13.042340 2.584903 17 C 5.576791 3.776377 4.813080 12.405922 2.560261 18 C 1.382597 6.078483 7.796440 6.865370 4.496792 19 C 6.915605 5.322252 5.357251 14.354683 3.880086 20 C 6.915353 4.810350 5.380731 13.772143 3.861726 21 C 6.098239 2.210057 1.337900 12.348762 3.639056 22 C 2.321127 6.541720 7.958750 7.756487 4.848743 23 C 7.450456 5.455261 5.602749 14.646282 4.330452 24 C 2.468902 6.819759 8.664272 5.395216 5.632280 25 C 6.483936 1.321824 1.360480 11.871224 4.204882 26 C 3.748702 7.925755 9.638960 4.852968 6.879972 27 C 2.876742 6.749110 8.784675 4.806910 5.778311 28 C 4.898389 8.822407 10.599946 3.539957 8.012211 29 C 4.266719 7.777802 9.826969 3.471875 7.085370 30 C 5.113931 8.762602 10.693141 2.583981 8.109416 31 C 6.512856 9.912066 11.847908 1.157699 9.441708 32 H 3.331113 5.061117 6.188077 10.961058 2.156058 33 H 3.021424 2.758634 4.145792 9.541613 2.178645 34 H 4.109130 3.330908 3.919965 11.173925 2.194587 35 H 2.882195 5.381553 7.251310 9.464723 2.866410 36 H 4.113849 5.607439 7.075552 11.186349 2.790863 37 H 3.277176 6.468813 8.058281 10.192060 3.521172 38 H 3.879114 1.954616 4.074268 9.906298 1.965216 39 H 5.381071 3.622214 5.034475 11.754785 2.744577 40 H 7.640505 6.155723 5.912672 15.173654 4.740587 41 H 7.652490 5.368332 5.957378 14.199631 4.724146 42 H 6.436598 3.241218 2.167831 12.927546 4.031634 43 H 3.365617 7.393945 8.685493 7.715847 5.862394 44 H 7.198135 2.106154 2.159715 12.064909 5.046835 45 H 4.082315 8.243749 9.784335 5.672666 7.104165 46 H 2.527667 6.099590 8.228277 5.600112 5.064425 47 H 5.854433 9.723071 11.409569 3.554179 8.962464 48 H 4.897304 7.984081 10.106274 3.434261 7.447671 11 12 13 14 15 11 C 0.000000 12 C 2.572157 0.000000 13 C 2.547930 2.548840 0.000000 14 C 1.538889 3.938580 3.092671 0.000000 15 C 1.514181 2.939804 3.906907 2.511561 0.000000 16 C 3.185580 3.131813 1.401866 3.840333 4.520440 17 C 3.593613 3.651052 1.395451 3.658030 4.956851 18 C 3.700636 4.498259 5.971690 4.329038 2.233565 19 C 4.469362 4.435511 2.461357 4.862162 5.861606 20 C 4.774209 4.825853 2.448235 4.712748 6.213755 21 C 4.953454 2.534114 3.699980 6.187154 5.465320 22 C 3.933732 4.614324 6.232516 4.799584 2.452507 23 C 5.084984 5.098052 2.788414 5.188196 6.550023 24 C 4.978561 5.637187 7.135833 5.398452 3.603079 25 C 5.723533 3.515586 4.341234 6.670441 6.215887 26 C 6.190371 6.711049 8.393212 6.681502 4.731088 27 C 5.304815 5.984479 7.235167 5.466552 4.175832 28 C 7.402247 7.868134 9.532462 7.777972 5.992718 29 C 6.677519 7.257270 8.526611 6.758697 5.565077 30 C 7.619924 8.115650 9.599763 7.819037 6.350065 31 C 9.003095 9.447506 10.918059 9.137415 7.764529 32 H 1.091062 2.863262 2.667009 2.134403 2.096894 33 H 2.825890 1.090423 3.489781 4.192166 2.616713 34 H 2.802155 1.087083 2.845110 4.275785 3.161975 35 H 2.182788 4.233504 3.561804 1.088428 2.798205 36 H 2.178878 4.272739 2.720069 1.093044 3.462771 37 H 2.172503 4.736798 4.037334 1.092908 2.732738 38 H 3.251723 2.420337 2.753667 3.825492 3.801767 39 H 3.801621 3.898174 2.140216 3.692188 5.010140 40 H 5.179279 5.121237 3.436143 5.635243 6.498488 41 H 5.650234 5.722844 3.426101 5.414152 7.065465 42 H 5.135347 2.867299 3.990106 6.452718 5.639625 43 H 4.964366 5.485839 7.226370 5.837477 3.510725 44 H 6.576439 4.502132 5.144210 7.395329 7.059893 45 H 6.335134 6.805521 8.592613 6.963798 4.825144 46 H 4.693269 5.468220 6.451311 4.714945 3.807174 47 H 8.325339 8.729377 10.487623 8.749835 6.874357 48 H 7.153803 7.731998 8.816087 7.087724 6.202006 16 17 18 19 20 16 C 0.000000 17 C 2.372926 0.000000 18 C 6.693419 6.896493 0.000000 19 C 1.388098 2.789152 8.055872 0.000000 20 C 2.761626 1.398259 8.233412 2.428256 0.000000 21 C 3.859186 4.376463 6.850089 4.634478 5.083659 22 C 6.685541 7.346532 1.374040 8.038943 8.613013 23 C 2.355812 2.377452 8.698442 1.379881 1.379099 24 C 7.990401 7.913307 1.470334 9.347004 9.284702 25 C 5.018918 4.450126 7.325034 5.703192 5.199074 26 C 9.158949 9.241741 2.497914 10.530818 10.610319 27 C 8.273687 7.784479 2.497746 9.582900 9.158843 28 C 10.385885 10.279626 3.774959 11.752561 11.662850 29 C 9.612245 8.985934 3.777702 10.908798 10.353643 30 C 10.598030 10.172764 4.282528 11.932975 11.554241 31 C 11.959860 11.417527 5.711521 13.283679 12.792625 32 H 2.782617 3.884088 4.304747 4.014110 4.858263 33 H 4.165198 4.513200 3.684562 5.498551 5.775779 34 H 2.919827 4.131289 4.825354 4.196747 5.134119 35 H 4.572063 3.861828 4.191007 5.588027 5.007558 36 H 3.367342 3.042580 5.396391 4.152752 3.880626 37 H 4.559743 4.663193 4.324439 5.525056 5.609758 38 H 4.048890 2.915368 5.031086 5.104854 4.241128 39 H 3.360241 1.081209 6.725180 3.870235 2.137687 40 H 2.155757 3.870420 8.697810 1.081320 3.411586 41 H 3.842491 2.164172 9.000318 3.404293 1.080876 42 H 3.777234 4.849957 7.107521 4.482819 5.437466 43 H 7.592470 8.379420 2.222492 8.933298 9.630794 44 H 5.907376 5.013857 8.042150 6.490455 5.670911 45 H 9.211510 9.565119 2.708058 10.584611 10.906540 46 H 7.575997 6.878658 2.710248 8.837989 8.238041 47 H 11.283976 11.284595 4.640814 12.659072 12.666263 48 H 9.991893 9.114725 4.643435 11.237450 10.451954 21 22 23 24 25 21 C 0.000000 22 C 6.875518 0.000000 23 C 5.161154 8.871258 0.000000 24 C 7.859325 2.528741 9.883802 0.000000 25 C 2.120494 7.715453 5.747423 8.040531 0.000000 26 C 8.821676 2.986019 11.149572 1.403198 9.084689 27 C 8.137027 3.782758 9.931758 1.401127 7.969005 28 C 9.888988 4.372059 12.294207 2.429663 9.944619 29 C 9.282213 4.956978 11.197059 2.430647 8.932401 30 C 10.105810 5.200632 12.324130 2.812202 9.881462 31 C 11.344738 6.602236 13.621108 4.241202 10.976801 32 H 5.025166 4.202774 4.866219 5.693737 6.143720 33 H 3.169640 3.866593 6.142242 4.725298 3.882879 34 H 2.633685 4.629940 5.115519 6.098377 4.163380 35 H 6.472054 4.953997 5.725383 5.017172 6.624532 36 H 6.226244 5.814269 4.327659 6.471020 6.698267 37 H 7.066965 4.665284 5.950004 5.391639 7.685457 38 H 3.694869 5.744070 5.132537 5.758815 3.181750 39 H 4.752271 7.365599 3.353899 7.578620 4.380141 40 H 5.146151 8.530669 2.159774 10.048838 6.448137 41 H 5.857134 9.483494 2.147977 9.959587 5.651747 42 H 1.080305 6.926472 5.243184 8.227833 3.178390 43 H 7.596423 1.079982 9.831219 2.935789 8.510110 44 H 3.165330 8.544807 6.349224 8.622167 1.080602 45 H 8.878543 2.654999 11.322124 2.154394 9.372236 46 H 7.626295 4.083594 9.082595 2.153186 7.344916 47 H 10.686873 5.014949 13.255034 3.408197 10.807465 48 H 9.671809 5.900895 11.398081 3.408298 9.103457 26 27 28 29 30 26 C 0.000000 27 C 2.408832 0.000000 28 C 1.386276 2.787163 0.000000 29 C 2.787215 1.389982 2.425046 0.000000 30 C 2.415157 2.416626 1.403721 1.402602 0.000000 31 C 3.720811 3.726055 2.453548 2.457296 1.429007 32 H 6.789490 6.193497 8.074510 7.580171 8.428717 33 H 5.739173 5.126910 6.867655 6.364487 7.146329 34 H 7.060558 6.642954 8.302682 7.951478 8.705751 35 H 6.369127 4.825969 7.334469 6.036315 7.198801 36 H 7.766106 6.478892 8.854284 7.745078 8.852778 37 H 6.572573 5.581701 7.682399 6.850986 7.811144 38 H 7.043142 5.516290 7.939650 6.615883 7.759618 39 H 8.943455 7.271237 9.877620 8.385592 9.635888 40 H 11.169806 10.391291 12.436812 11.741233 12.707117 41 H 11.316125 9.703991 12.300553 10.828258 12.085521 42 H 9.118024 8.661869 10.261399 9.858675 10.607408 43 H 2.867400 4.317087 4.197564 5.303801 5.261083 44 H 9.667501 8.405926 10.420265 9.255884 10.236642 45 H 1.083072 3.392542 2.136337 3.870280 3.393470 46 H 3.393046 1.082524 3.869672 2.138487 3.393768 47 H 2.144039 3.869670 1.082510 3.407361 2.159428 48 H 3.869053 2.146954 3.407242 1.081839 2.158395 31 32 33 34 35 31 C 0.000000 32 H 9.836072 0.000000 33 H 8.469955 3.293889 0.000000 34 H 10.073138 2.671818 1.768970 0.000000 35 H 8.453860 3.053002 4.327577 4.795354 0.000000 36 H 10.150033 2.479076 4.757708 4.561758 1.770675 37 H 9.129144 2.456558 4.895933 4.922495 1.767216 38 H 8.947022 4.072705 2.623908 3.468519 3.539691 39 H 10.814842 4.354607 4.571747 4.603300 3.580149 40 H 14.081968 4.541270 6.175010 4.680905 6.456712 41 H 13.266657 5.829424 6.619928 6.125059 5.558923 42 H 11.889177 4.980822 3.547899 2.527302 6.894176 43 H 6.588021 5.129929 4.701470 5.401647 6.011144 44 H 11.240462 7.077616 4.785998 5.217099 7.231348 45 H 4.587676 6.777690 5.850521 6.992815 6.813208 46 H 4.593224 5.673332 4.731894 6.223306 3.958095 47 H 2.677345 8.932102 7.709544 9.095231 8.355869 48 H 2.684489 8.125308 6.899584 8.518799 6.244242 36 37 38 39 40 36 H 0.000000 37 H 1.769130 0.000000 38 H 4.037262 4.858417 0.000000 39 H 3.217586 4.750888 2.442917 0.000000 40 H 4.950262 6.169400 6.082329 4.951536 0.000000 41 H 4.548400 6.311117 4.775888 2.473224 4.301594 42 H 6.474599 7.233027 4.518545 5.402945 4.781548 43 H 6.844415 5.624773 6.737865 8.422861 9.354844 44 H 7.395553 8.440571 3.718313 4.781221 7.269138 45 H 8.043900 6.782460 7.491009 9.381157 11.134083 46 H 5.663196 4.957887 4.686429 6.302532 9.701174 47 H 9.834402 8.603167 8.937271 10.913227 13.302444 48 H 8.000464 7.248531 6.757174 8.408920 12.127161 41 42 43 44 45 41 H 0.000000 42 H 6.302516 0.000000 43 H 10.521802 7.572530 0.000000 44 H 5.940083 4.194567 9.342211 0.000000 45 H 11.685026 9.051324 2.166783 10.036263 0.000000 46 H 8.729246 8.215835 4.823755 7.752782 4.291956 47 H 13.328930 11.009001 4.625053 11.290449 2.458384 48 H 10.825409 10.334190 6.327231 9.316556 4.952119 46 47 48 46 H 0.000000 47 H 4.952180 0.000000 48 H 2.460589 4.304498 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2729772 0.0611188 0.0582095 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3069.6462956345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.96D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.016742 0.001357 -0.002223 Rot= 1.000000 0.000116 0.000358 0.000358 Ang= 0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1325 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3156 583. Error on total polarization charges = 0.02221 SCF Done: E(RB3LYP) = -1795.82320812 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002426529 0.001077503 0.007156946 2 9 0.001595229 -0.000783410 0.002754210 3 9 0.011708184 0.001706175 0.002056034 4 8 -0.001830142 -0.000894009 0.002424866 5 7 0.007888589 -0.005281819 -0.004298081 6 7 -0.005047762 -0.000239410 0.003014797 7 7 0.002863816 -0.004912193 0.001447966 8 7 0.002323994 -0.000346973 0.006632845 9 7 0.000904675 -0.001260728 0.003771623 10 6 0.002760501 0.006722653 -0.005546518 11 6 0.001366117 -0.001510745 0.000656366 12 6 -0.000468331 0.002411078 0.001249521 13 6 -0.001807601 -0.002006240 0.005632662 14 6 -0.000316813 -0.000610758 -0.001661774 15 6 0.006737488 0.000406086 -0.007498656 16 6 -0.001687683 0.001459152 -0.005754208 17 6 -0.003996876 -0.000757720 -0.003570733 18 6 -0.001667745 0.000422835 -0.000045213 19 6 0.005202351 0.000067026 0.002569532 20 6 0.005626071 0.001064475 0.001312836 21 6 -0.008577624 0.010419183 -0.008550770 22 6 -0.000257026 -0.002249926 -0.001580998 23 6 -0.016658116 -0.001822037 -0.004393344 24 6 0.000718709 0.000981358 0.000408910 25 6 -0.005110028 -0.004839814 0.005857904 26 6 0.001724041 0.000138832 0.000935408 27 6 0.000886126 0.001277732 -0.004406235 28 6 -0.001420221 -0.000710894 0.001786611 29 6 -0.001020233 -0.000646846 0.001033139 30 6 0.001991170 -0.000863670 0.003465340 31 6 -0.003214479 0.002119216 -0.007554246 32 1 -0.001458917 0.001466013 0.000463046 33 1 0.000316567 -0.001829717 -0.001169346 34 1 -0.000441764 0.000465256 0.000628013 35 1 0.000431137 0.000779616 -0.000251291 36 1 0.000852653 0.000132346 0.000552806 37 1 -0.000384335 0.000838787 0.000748651 38 1 0.000949001 -0.002861925 0.000216223 39 1 0.000920966 0.000036681 0.000887054 40 1 -0.000225810 0.000022474 -0.000029411 41 1 -0.000979003 -0.000156884 -0.000301970 42 1 0.000123865 0.001316840 -0.000863645 43 1 -0.001445767 -0.000490292 -0.001094316 44 1 0.000069299 -0.000592367 0.000962623 45 1 0.002167065 0.000483199 -0.000472183 46 1 -0.000047589 -0.000370359 0.000992172 47 1 0.000207436 0.000014318 -0.000003728 48 1 0.000155344 0.000209900 -0.000571437 ------------------------------------------------------------------- Cartesian Forces: Max 0.016658116 RMS 0.003390946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011999960 RMS 0.001944931 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 -- RFO/linear search 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 18 DE= 2.11D-03 DEPred=-2.32D-03 R=-9.10D-01 Trust test=-9.10D-01 RLast= 1.97D-01 DXMaxT set to 3.15D-01 ITU= -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04790286 RMS(Int)= 0.00033110 Iteration 2 RMS(Cart)= 0.00072917 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30080 0.00423 0.00000 0.01760 0.01762 3.31841 R2 3.24679 0.00108 0.00000 0.00449 0.00450 3.25129 R3 2.56634 0.00320 0.00000 0.01335 0.01335 2.57969 R4 2.60574 -0.01200 0.00000 -0.05000 -0.05000 2.55574 R5 2.70179 -0.00393 0.00000 -0.01636 -0.01636 2.68543 R6 1.84872 -0.00301 0.00000 -0.01252 -0.01252 1.83619 R7 2.58439 -0.00718 0.00000 -0.02993 -0.02988 2.55452 R8 2.77328 -0.00366 0.00000 -0.01523 -0.01523 2.75804 R9 2.52344 0.00772 0.00000 0.03217 0.03220 2.55564 R10 2.46946 -0.00650 0.00000 -0.02710 -0.02710 2.44236 R11 2.61273 -0.00161 0.00000 -0.00671 -0.00672 2.60601 R12 2.49789 0.00298 0.00000 0.01241 0.01242 2.51030 R13 2.52826 -0.00986 0.00000 -0.04108 -0.04112 2.48714 R14 2.57093 -0.00303 0.00000 -0.01261 -0.01265 2.55828 R15 2.18773 -0.00127 0.00000 -0.00528 -0.00528 2.18246 R16 2.96627 -0.00149 0.00000 -0.00619 -0.00619 2.96008 R17 2.93641 -0.00082 0.00000 -0.00341 -0.00341 2.93300 R18 2.91406 0.00025 0.00000 0.00105 0.00105 2.91511 R19 2.90808 -0.00021 0.00000 -0.00089 -0.00089 2.90719 R20 2.86139 -0.00119 0.00000 -0.00494 -0.00494 2.85645 R21 2.06181 0.00049 0.00000 0.00205 0.00205 2.06386 R22 2.06060 -0.00025 0.00000 -0.00105 -0.00105 2.05955 R23 2.05429 0.00053 0.00000 0.00222 0.00222 2.05651 R24 2.64914 -0.00370 0.00000 -0.01540 -0.01540 2.63374 R25 2.63702 0.00169 0.00000 0.00704 0.00704 2.64406 R26 2.05683 0.00072 0.00000 0.00300 0.00300 2.05983 R27 2.06555 -0.00100 0.00000 -0.00418 -0.00418 2.06137 R28 2.06530 -0.00068 0.00000 -0.00282 -0.00282 2.06248 R29 2.62312 -0.00226 0.00000 -0.00940 -0.00941 2.61372 R30 2.64233 -0.00266 0.00000 -0.01109 -0.01109 2.63124 R31 2.04319 -0.00007 0.00000 -0.00028 -0.00028 2.04291 R32 2.59656 0.00082 0.00000 0.00341 0.00341 2.59996 R33 2.77853 0.00331 0.00000 0.01378 0.01378 2.79231 R34 2.60760 0.00314 0.00000 0.01310 0.01310 2.62070 R35 2.04340 0.00011 0.00000 0.00046 0.00046 2.04386 R36 2.60612 0.00150 0.00000 0.00623 0.00623 2.61235 R37 2.04256 0.00060 0.00000 0.00248 0.00248 2.04504 R38 2.04148 -0.00126 0.00000 -0.00527 -0.00527 2.03621 R39 2.04087 -0.00174 0.00000 -0.00725 -0.00725 2.03362 R40 2.65166 0.00329 0.00000 0.01371 0.01371 2.66537 R41 2.64775 0.00224 0.00000 0.00933 0.00933 2.65707 R42 2.04204 -0.00110 0.00000 -0.00456 -0.00456 2.03748 R43 2.61968 -0.00114 0.00000 -0.00476 -0.00476 2.61492 R44 2.04671 -0.00076 0.00000 -0.00315 -0.00315 2.04356 R45 2.62668 -0.00201 0.00000 -0.00836 -0.00836 2.61833 R46 2.04567 -0.00055 0.00000 -0.00231 -0.00231 2.04337 R47 2.65265 0.00098 0.00000 0.00410 0.00411 2.65675 R48 2.04565 0.00016 0.00000 0.00067 0.00067 2.04632 R49 2.65053 -0.00024 0.00000 -0.00100 -0.00100 2.64954 R50 2.04438 0.00062 0.00000 0.00257 0.00257 2.04695 R51 2.70043 -0.00045 0.00000 -0.00189 -0.00189 2.69854 A1 1.57277 -0.00361 0.00000 -0.01502 -0.01499 1.55778 A2 1.88362 0.00025 0.00000 0.00103 0.00103 1.88465 A3 2.11109 -0.00097 0.00000 -0.00404 -0.00408 2.10701 A4 1.91452 -0.00211 0.00000 -0.00879 -0.00873 1.90580 A5 2.25750 0.00308 0.00000 0.01285 0.01281 2.27031 A6 1.95953 0.00105 0.00000 0.00437 0.00434 1.96386 A7 1.80178 -0.00350 0.00000 -0.01459 -0.01451 1.78728 A8 1.80805 -0.00469 0.00000 -0.01953 -0.01966 1.78839 A9 1.87285 -0.00092 0.00000 -0.00383 -0.00382 1.86903 A10 1.88393 0.00179 0.00000 0.00744 0.00743 1.89136 A11 1.91779 0.00032 0.00000 0.00131 0.00130 1.91909 A12 1.93498 -0.00125 0.00000 -0.00522 -0.00522 1.92976 A13 1.91862 0.00011 0.00000 0.00048 0.00047 1.91909 A14 1.93434 -0.00003 0.00000 -0.00013 -0.00014 1.93420 A15 1.95149 0.00038 0.00000 0.00159 0.00159 1.95307 A16 1.98410 -0.00010 0.00000 -0.00043 -0.00043 1.98368 A17 1.86531 -0.00103 0.00000 -0.00428 -0.00428 1.86103 A18 1.93201 -0.00076 0.00000 -0.00319 -0.00319 1.92883 A19 1.87226 0.00088 0.00000 0.00365 0.00366 1.87592 A20 1.85101 0.00072 0.00000 0.00299 0.00299 1.85400 A21 1.96623 -0.00154 0.00000 -0.00642 -0.00642 1.95982 A22 1.87443 0.00212 0.00000 0.00884 0.00882 1.88325 A23 1.86907 -0.00032 0.00000 -0.00134 -0.00133 1.86773 A24 1.91481 -0.00161 0.00000 -0.00671 -0.00670 1.90812 A25 1.94024 0.00136 0.00000 0.00565 0.00565 1.94589 A26 1.89645 0.00010 0.00000 0.00042 0.00042 1.89688 A27 2.14229 0.00002 0.00000 0.00007 0.00007 2.14236 A28 2.11541 -0.00048 0.00000 -0.00200 -0.00200 2.11341 A29 2.02548 0.00046 0.00000 0.00194 0.00193 2.02741 A30 1.94090 -0.00053 0.00000 -0.00219 -0.00219 1.93871 A31 1.93063 0.00014 0.00000 0.00057 0.00057 1.93120 A32 1.92198 -0.00125 0.00000 -0.00523 -0.00523 1.91675 A33 1.89407 0.00037 0.00000 0.00153 0.00153 1.89560 A34 1.88882 0.00090 0.00000 0.00373 0.00373 1.89255 A35 1.88598 0.00045 0.00000 0.00186 0.00186 1.88784 A36 1.97350 0.00232 0.00000 0.00967 0.00967 1.98317 A37 2.09993 0.00012 0.00000 0.00051 0.00051 2.10044 A38 2.20844 -0.00241 0.00000 -0.01005 -0.01006 2.19839 A39 2.08735 -0.00096 0.00000 -0.00401 -0.00401 2.08334 A40 2.03472 0.00043 0.00000 0.00177 0.00178 2.03649 A41 2.16109 0.00054 0.00000 0.00225 0.00224 2.16333 A42 2.13641 -0.00002 0.00000 -0.00006 -0.00006 2.13635 A43 2.07743 -0.00130 0.00000 -0.00540 -0.00540 2.07203 A44 2.06928 0.00131 0.00000 0.00547 0.00547 2.07474 A45 2.00201 -0.00143 0.00000 -0.00597 -0.00600 1.99601 A46 2.09131 -0.00298 0.00000 -0.01240 -0.01239 2.07893 A47 2.18986 0.00441 0.00000 0.01837 0.01838 2.20825 A48 2.03613 0.00066 0.00000 0.00277 0.00277 2.03890 A49 2.11383 -0.00014 0.00000 -0.00057 -0.00057 2.11326 A50 2.13323 -0.00053 0.00000 -0.00220 -0.00220 2.13103 A51 2.05498 0.00047 0.00000 0.00196 0.00196 2.05695 A52 2.11317 0.00063 0.00000 0.00263 0.00263 2.11579 A53 2.11503 -0.00110 0.00000 -0.00459 -0.00459 2.11044 A54 1.91403 0.00462 0.00000 0.01926 0.01923 1.93326 A55 2.15091 -0.00136 0.00000 -0.00566 -0.00566 2.14525 A56 2.21778 -0.00320 0.00000 -0.01335 -0.01335 2.20443 A57 1.91579 0.00176 0.00000 0.00735 0.00734 1.92312 A58 2.10808 -0.00147 0.00000 -0.00614 -0.00614 2.10193 A59 2.25903 -0.00026 0.00000 -0.00109 -0.00109 2.25794 A60 2.05450 0.00145 0.00000 0.00605 0.00604 2.06054 A61 2.07639 0.00067 0.00000 0.00281 0.00280 2.07919 A62 2.15226 -0.00212 0.00000 -0.00884 -0.00884 2.14343 A63 2.10719 0.00465 0.00000 0.01938 0.01938 2.12657 A64 2.10947 -0.00423 0.00000 -0.01764 -0.01764 2.09183 A65 2.06651 -0.00042 0.00000 -0.00173 -0.00174 2.06477 A66 1.98592 0.00575 0.00000 0.02395 0.02390 2.00982 A67 2.13225 -0.00267 0.00000 -0.01114 -0.01113 2.12111 A68 2.16486 -0.00304 0.00000 -0.01268 -0.01267 2.15219 A69 2.11449 -0.00062 0.00000 -0.00259 -0.00258 2.11191 A70 2.08668 0.00250 0.00000 0.01041 0.01041 2.09709 A71 2.08201 -0.00188 0.00000 -0.00783 -0.00783 2.07419 A72 2.11386 0.00007 0.00000 0.00031 0.00030 2.11417 A73 2.08848 -0.00095 0.00000 -0.00397 -0.00397 2.08451 A74 2.08084 0.00088 0.00000 0.00366 0.00367 2.08450 A75 2.09287 0.00001 0.00000 0.00006 0.00006 2.09293 A76 2.09542 0.00012 0.00000 0.00050 0.00050 2.09592 A77 2.09490 -0.00013 0.00000 -0.00056 -0.00056 2.09434 A78 2.09178 0.00020 0.00000 0.00085 0.00085 2.09263 A79 2.09564 0.00001 0.00000 0.00006 0.00006 2.09570 A80 2.09577 -0.00022 0.00000 -0.00091 -0.00091 2.09486 A81 2.08686 0.00075 0.00000 0.00311 0.00311 2.08997 A82 2.09482 0.00146 0.00000 0.00610 0.00610 2.10092 A83 2.10150 -0.00221 0.00000 -0.00920 -0.00920 2.09230 A84 3.23304 -0.00838 0.00000 -0.03492 -0.03492 3.19812 A85 3.12513 0.00098 0.00000 0.00410 0.00410 3.12923 D1 0.04285 -0.00162 0.00000 -0.00676 -0.00676 0.03609 D2 3.13296 -0.00110 0.00000 -0.00457 -0.00454 3.12842 D3 -0.03839 0.00167 0.00000 0.00694 0.00691 -0.03148 D4 3.12681 0.00059 0.00000 0.00246 0.00243 3.12924 D5 -2.80281 0.00043 0.00000 0.00181 0.00182 -2.80099 D6 -0.71644 -0.00059 0.00000 -0.00244 -0.00245 -0.71889 D7 1.39483 0.00066 0.00000 0.00277 0.00277 1.39760 D8 3.14014 0.00029 0.00000 0.00120 0.00116 3.14130 D9 -0.01295 0.00052 0.00000 0.00215 0.00210 -0.01085 D10 -0.99953 0.00079 0.00000 0.00329 0.00331 -0.99622 D11 1.11085 -0.00073 0.00000 -0.00306 -0.00306 1.10779 D12 -3.13803 0.00028 0.00000 0.00118 0.00119 -3.13685 D13 2.15607 0.00056 0.00000 0.00233 0.00234 2.15841 D14 -2.01674 -0.00096 0.00000 -0.00402 -0.00404 -2.02077 D15 0.01756 0.00005 0.00000 0.00022 0.00021 0.01778 D16 0.02724 -0.00170 0.00000 -0.00708 -0.00713 0.02010 D17 3.13847 0.00027 0.00000 0.00114 0.00112 3.13959 D18 -3.12711 -0.00149 0.00000 -0.00619 -0.00624 -3.13335 D19 -0.01588 0.00049 0.00000 0.00203 0.00201 -0.01387 D20 -0.03442 0.00110 0.00000 0.00458 0.00460 -0.02982 D21 -3.12070 0.00043 0.00000 0.00179 0.00181 -3.11888 D22 0.00401 0.00016 0.00000 0.00067 0.00066 0.00467 D23 -3.13816 -0.00004 0.00000 -0.00015 -0.00015 -3.13831 D24 -0.00565 0.00102 0.00000 0.00425 0.00426 -0.00139 D25 -3.12845 -0.00071 0.00000 -0.00295 -0.00296 -3.13140 D26 -0.02872 0.00226 0.00000 0.00943 0.00937 -0.01935 D27 -3.13848 0.00015 0.00000 0.00061 0.00057 -3.13791 D28 0.02146 -0.00204 0.00000 -0.00848 -0.00848 0.01298 D29 -3.13933 -0.00026 0.00000 -0.00109 -0.00109 -3.14042 D30 -0.93489 0.00083 0.00000 0.00346 0.00346 -0.93143 D31 1.26844 0.00002 0.00000 0.00009 0.00010 1.26853 D32 -2.97874 0.00019 0.00000 0.00077 0.00078 -2.97796 D33 -2.98827 -0.00008 0.00000 -0.00034 -0.00035 -2.98861 D34 -0.78494 -0.00089 0.00000 -0.00371 -0.00371 -0.78865 D35 1.25107 -0.00073 0.00000 -0.00303 -0.00303 1.24804 D36 1.15013 0.00073 0.00000 0.00304 0.00304 1.15316 D37 -2.92973 -0.00008 0.00000 -0.00033 -0.00033 -2.93006 D38 -0.89372 0.00008 0.00000 0.00035 0.00035 -0.89337 D39 1.13770 0.00116 0.00000 0.00483 0.00485 1.14255 D40 -0.94944 0.00058 0.00000 0.00242 0.00241 -0.94703 D41 -3.04749 0.00064 0.00000 0.00268 0.00269 -3.04480 D42 -3.09888 0.00041 0.00000 0.00170 0.00171 -3.09717 D43 1.09716 -0.00017 0.00000 -0.00071 -0.00073 1.09643 D44 -1.00088 -0.00011 0.00000 -0.00045 -0.00046 -1.00134 D45 -0.96321 -0.00033 0.00000 -0.00139 -0.00138 -0.96459 D46 -3.05035 -0.00091 0.00000 -0.00381 -0.00382 -3.05417 D47 1.13479 -0.00085 0.00000 -0.00354 -0.00355 1.13124 D48 -3.08771 -0.00131 0.00000 -0.00544 -0.00544 -3.09315 D49 0.05564 -0.00109 0.00000 -0.00456 -0.00455 0.05108 D50 1.13811 -0.00044 0.00000 -0.00184 -0.00184 1.13627 D51 -2.00173 -0.00023 0.00000 -0.00095 -0.00095 -2.00269 D52 -1.00706 0.00109 0.00000 0.00454 0.00454 -1.00252 D53 2.13629 0.00130 0.00000 0.00543 0.00542 2.14171 D54 1.12828 0.00010 0.00000 0.00041 0.00040 1.12868 D55 -0.97773 -0.00011 0.00000 -0.00044 -0.00044 -0.97817 D56 -3.06126 0.00005 0.00000 0.00023 0.00023 -3.06104 D57 -1.10320 0.00055 0.00000 0.00227 0.00227 -1.10093 D58 3.07398 0.00034 0.00000 0.00143 0.00143 3.07540 D59 0.99044 0.00050 0.00000 0.00209 0.00209 0.99254 D60 -3.11525 -0.00040 0.00000 -0.00168 -0.00168 -3.11694 D61 1.06192 -0.00061 0.00000 -0.00253 -0.00253 1.05939 D62 -1.02161 -0.00045 0.00000 -0.00186 -0.00186 -1.02347 D63 1.92341 -0.00064 0.00000 -0.00267 -0.00267 1.92074 D64 -1.27714 0.00013 0.00000 0.00053 0.00053 -1.27662 D65 -2.14623 -0.00084 0.00000 -0.00351 -0.00350 -2.14973 D66 0.93641 -0.00007 0.00000 -0.00031 -0.00031 0.93610 D67 -0.12093 0.00021 0.00000 0.00088 0.00089 -0.12005 D68 2.96171 0.00098 0.00000 0.00408 0.00408 2.96578 D69 0.00755 -0.00018 0.00000 -0.00076 -0.00075 0.00680 D70 3.14123 0.00014 0.00000 0.00057 0.00057 -3.14139 D71 -3.13571 -0.00038 0.00000 -0.00160 -0.00160 -3.13731 D72 -0.00204 -0.00007 0.00000 -0.00028 -0.00028 -0.00232 D73 3.13810 -0.00001 0.00000 -0.00005 -0.00005 3.13805 D74 0.00875 -0.00013 0.00000 -0.00054 -0.00053 0.00822 D75 -0.00185 0.00019 0.00000 0.00078 0.00078 -0.00107 D76 -3.13120 0.00007 0.00000 0.00030 0.00030 -3.13090 D77 3.13865 0.00020 0.00000 0.00084 0.00084 3.13949 D78 -0.00328 0.00020 0.00000 0.00085 0.00085 -0.00243 D79 0.00476 -0.00010 0.00000 -0.00043 -0.00043 0.00433 D80 -3.13717 -0.00010 0.00000 -0.00042 -0.00042 -3.13759 D81 0.00273 -0.00014 0.00000 -0.00057 -0.00057 0.00216 D82 -3.13983 -0.00003 0.00000 -0.00013 -0.00013 -3.13996 D83 3.13213 -0.00004 0.00000 -0.00016 -0.00016 3.13197 D84 -0.01043 0.00007 0.00000 0.00028 0.00029 -0.01014 D85 0.02813 -0.00132 0.00000 -0.00551 -0.00554 0.02259 D86 -3.13973 -0.00014 0.00000 -0.00059 -0.00061 -3.14034 D87 -3.11285 -0.00111 0.00000 -0.00463 -0.00464 -3.11749 D88 0.00248 0.00007 0.00000 0.00029 0.00029 0.00277 D89 -3.13788 0.00016 0.00000 0.00068 0.00069 -3.13720 D90 0.00913 -0.00001 0.00000 -0.00002 -0.00002 0.00911 D91 0.00307 -0.00006 0.00000 -0.00024 -0.00025 0.00282 D92 -3.13311 -0.00023 0.00000 -0.00094 -0.00095 -3.13406 D93 -3.13600 -0.00017 0.00000 -0.00071 -0.00071 -3.13672 D94 -0.00381 0.00017 0.00000 0.00070 0.00070 -0.00311 D95 0.00593 -0.00017 0.00000 -0.00072 -0.00072 0.00520 D96 3.13813 0.00017 0.00000 0.00069 0.00069 3.13881 D97 3.13233 0.00029 0.00000 0.00122 0.00122 3.13355 D98 0.00025 -0.00005 0.00000 -0.00023 -0.00022 0.00002 D99 -0.00829 0.00019 0.00000 0.00077 0.00077 -0.00752 D100 -3.14038 -0.00016 0.00000 -0.00067 -0.00067 -3.14105 D101 -3.13741 -0.00012 0.00000 -0.00050 -0.00051 -3.13792 D102 0.00305 -0.00007 0.00000 -0.00027 -0.00028 0.00278 D103 -0.00111 0.00003 0.00000 0.00013 0.00013 -0.00097 D104 3.13936 0.00009 0.00000 0.00036 0.00037 3.13972 D105 3.13765 0.00016 0.00000 0.00069 0.00068 3.13833 D106 -0.00105 0.00006 0.00000 0.00027 0.00026 -0.00078 D107 0.00135 -0.00002 0.00000 -0.00007 -0.00007 0.00129 D108 -3.13734 -0.00012 0.00000 -0.00048 -0.00048 -3.13782 D109 0.00040 -0.00002 0.00000 -0.00006 -0.00007 0.00034 D110 3.14105 0.00001 0.00000 0.00006 0.00006 3.14111 D111 -3.14006 -0.00007 0.00000 -0.00030 -0.00031 -3.14037 D112 0.00059 -0.00004 0.00000 -0.00018 -0.00018 0.00041 D113 -0.00089 -0.00001 0.00000 -0.00006 -0.00006 -0.00096 D114 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D115 3.13782 0.00008 0.00000 0.00034 0.00034 3.13815 D116 -0.00358 0.00010 0.00000 0.00040 0.00040 -0.00318 D117 0.00009 -0.00002 0.00000 -0.00007 -0.00007 0.00002 D118 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D119 -3.14056 -0.00005 0.00000 -0.00019 -0.00019 -3.14076 D120 -0.00079 -0.00003 0.00000 -0.00013 -0.00013 -0.00092 D121 0.00016 0.00003 0.00000 0.00013 0.00013 0.00029 D122 -3.13961 0.00001 0.00000 0.00005 0.00005 -3.13956 D123 3.14155 0.00002 0.00000 0.00007 0.00007 -3.14157 D124 0.00178 -0.00000 0.00000 -0.00001 -0.00001 0.00177 Item Value Threshold Converged? Maximum Force 0.012000 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.209670 0.001800 NO RMS Displacement 0.048040 0.001200 NO Predicted change in Energy=-1.282226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744374 -1.740906 2.544980 2 9 0 -3.571958 -1.153512 1.736708 3 9 0 -7.043010 -1.145328 -1.414066 4 8 0 -0.908153 0.309497 -1.287522 5 7 0 -2.141338 2.065307 0.724008 6 7 0 1.563139 -1.022452 0.224050 7 7 0 -1.841082 2.785661 -0.379748 8 7 0 -3.471967 3.810418 0.810318 9 7 0 8.662413 0.923529 -1.700295 10 6 0 -1.581492 -0.210890 -0.149433 11 6 0 -0.878351 -1.559735 0.224525 12 6 0 -1.447350 0.813381 1.008937 13 6 0 -3.065003 -0.466273 -0.486517 14 6 0 -0.802666 -2.519418 -0.975478 15 6 0 0.487839 -1.379664 0.845764 16 6 0 -3.984258 -0.924081 0.455728 17 6 0 -3.560616 -0.248492 -1.776722 18 6 0 2.662091 -0.972134 1.055631 19 6 0 -5.318849 -1.161468 0.180891 20 6 0 -4.893082 -0.473888 -2.112101 21 6 0 -3.105755 2.705041 1.423714 22 6 0 2.400837 -1.313063 2.362709 23 6 0 -5.741362 -0.926853 -1.118990 24 6 0 3.970317 -0.575127 0.494994 25 6 0 -2.666861 3.821212 -0.277992 26 6 0 5.132340 -0.509466 1.291714 27 6 0 4.076708 -0.244908 -0.867595 28 6 0 6.347931 -0.131282 0.749408 29 6 0 5.289321 0.134579 -1.420167 30 6 0 6.435822 0.194694 -0.615346 31 6 0 7.684869 0.588263 -1.184722 32 1 0 -1.499744 -2.035403 0.986363 33 1 0 -0.393756 1.042897 1.167278 34 1 0 -1.862316 0.423185 1.936223 35 1 0 -0.172246 -2.110695 -1.765190 36 1 0 -1.797157 -2.703489 -1.384159 37 1 0 -0.382632 -3.475666 -0.658698 38 1 0 -1.107477 1.258704 -1.346002 39 1 0 -2.880762 0.097255 -2.542852 40 1 0 -5.993200 -1.513559 0.949695 41 1 0 -5.255786 -0.300449 -3.116840 42 1 0 -3.512742 2.321744 2.344849 43 1 0 3.070306 -1.354541 3.204246 44 1 0 -2.689235 4.599911 -1.023389 45 1 0 5.084322 -0.755367 2.343696 46 1 0 3.196625 -0.285615 -1.494504 47 1 0 7.230688 -0.085485 1.374900 48 1 0 5.351867 0.384743 -2.472223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430469 0.000000 3 F 8.756261 4.687819 0.000000 4 O 4.650061 4.287449 6.306266 0.000000 5 N 5.111802 3.665110 6.237462 2.941066 0.000000 6 N 2.563838 5.354861 8.761526 3.188452 4.848440 7 N 5.977326 4.795040 6.601707 2.797463 1.351792 8 N 7.183577 5.050624 6.500742 4.819806 2.196232 9 N 9.371068 12.876604 15.843687 9.599123 11.131125 10 C 3.874333 2.899658 5.683367 1.421068 2.501480 11 C 2.837353 3.115643 6.392162 2.404413 3.871117 12 C 3.699657 2.985344 6.404599 2.412127 1.459494 13 C 5.032495 2.381602 4.140774 2.428050 2.954221 14 C 3.923396 4.109820 6.404872 2.848027 5.069516 15 C 1.756029 4.162556 7.866094 3.058262 4.335345 16 C 5.233749 1.365115 3.591803 3.744736 3.522040 17 C 6.279916 3.628137 3.614264 2.754310 3.690755 18 C 2.546921 6.273765 10.015906 4.458653 5.692885 19 C 6.533554 2.339286 2.348804 4.875880 4.561099 20 C 7.421229 4.125601 2.358023 4.144066 4.697140 21 C 5.987250 3.899198 6.195184 4.233070 1.352385 22 C 1.720507 6.007630 10.172434 5.187129 5.893223 23 C 7.493472 3.593424 1.352438 4.991680 5.030888 24 C 3.996022 7.665656 11.192096 5.268718 6.661581 25 C 7.109349 5.442986 6.716239 4.055164 2.088871 26 C 4.726666 8.739429 12.488584 6.618967 7.736804 27 C 4.998813 8.130809 11.169491 5.033145 6.821612 28 C 6.100396 10.021174 13.602434 7.549446 8.768885 29 C 6.316358 9.494593 12.398572 6.201361 7.971191 30 C 6.791670 10.368484 13.568807 7.375566 8.880356 31 C 8.216214 11.759451 14.831330 8.598157 10.118263 32 H 2.748105 2.373777 6.105906 3.319501 4.158881 33 H 3.308014 3.905052 7.460848 2.613145 2.072644 34 H 3.442195 2.334235 6.365867 3.363910 2.060069 35 H 4.422047 4.973683 6.947130 2.574306 5.245228 36 H 4.777455 3.910518 5.472452 3.142889 5.225346 37 H 3.813540 4.615427 7.096597 3.872860 5.975559 38 H 5.250405 4.625533 6.404261 0.971671 2.450391 39 H 6.512025 4.511851 4.488037 2.347783 3.884888 40 H 6.927592 2.571272 2.612482 5.846912 5.262705 41 H 8.374547 5.207679 2.609105 4.756085 5.481669 42 H 5.887972 3.528562 6.213921 4.901749 2.138606 43 H 2.448238 6.805421 11.119880 6.226808 6.708813 44 H 8.045426 6.441988 7.219124 4.652921 3.126948 45 H 4.454992 8.686664 12.702166 7.087273 7.923998 46 H 4.944577 7.550344 10.275977 4.152855 6.240391 47 H 6.795718 10.861342 14.582183 8.572353 9.637657 48 H 7.135804 9.985788 12.533706 6.371580 8.317951 6 7 8 9 10 6 N 0.000000 7 N 5.143445 0.000000 8 N 7.003759 2.264105 0.000000 9 N 7.608524 10.748711 12.723226 0.000000 10 C 3.269071 3.016580 4.545981 10.422555 0.000000 11 C 2.499910 4.491599 5.992374 10.044785 1.566407 12 C 3.612392 2.444046 3.622258 10.467061 1.552077 13 C 4.715288 3.476270 4.487481 11.871692 1.542612 14 C 3.045785 5.438480 7.097962 10.097869 2.572590 15 C 1.292440 4.927036 6.528267 8.866272 2.576543 16 C 5.553104 4.365021 4.775317 12.961496 2.578400 17 C 5.554725 3.756916 4.814083 12.279328 2.562502 18 C 1.379040 6.038203 7.782008 6.869682 4.476568 19 C 6.883527 5.290464 5.341049 14.260496 3.870472 20 C 6.887766 4.789615 5.377302 13.633555 3.858480 21 C 6.093600 2.204171 1.316140 12.305405 3.647029 22 C 2.315179 6.504959 7.946685 7.792155 4.835761 23 C 7.427559 5.435202 5.595902 14.533773 4.330954 24 C 2.463334 6.769965 8.644074 5.392683 5.600940 25 C 6.450274 1.328394 1.353784 11.780151 4.177608 26 C 3.760619 7.891785 9.639878 4.844275 6.873252 27 C 2.848560 6.666528 8.731756 4.804927 5.703695 28 C 4.895347 8.766042 10.581641 3.531359 7.980602 29 C 4.233982 7.678109 9.759458 3.475437 6.995869 30 C 5.092059 8.676160 10.642850 2.581865 8.041075 31 C 6.484953 9.809194 11.782931 1.154908 9.358200 32 H 3.314882 5.022492 6.172056 10.919837 2.150711 33 H 2.997463 2.743223 4.154754 9.500074 2.171734 34 H 4.093305 3.308394 3.915608 11.146503 2.197925 35 H 2.855330 5.355256 7.251274 9.341410 2.864594 36 H 4.087030 5.580461 7.074723 11.075099 2.790002 37 H 3.253234 6.434991 8.049163 10.111908 3.515021 38 H 3.847198 1.950236 4.092893 9.782056 1.953503 39 H 5.353293 3.603815 5.037942 11.603341 2.740714 40 H 7.606971 6.122973 5.892434 15.091350 4.729503 41 H 7.627619 5.354992 5.958507 14.043539 4.723766 42 H 6.437857 3.230030 2.138363 12.905526 4.045418 43 H 3.356099 7.355816 8.672314 7.779189 5.847591 44 H 7.158893 2.103601 2.144400 11.951313 5.013452 45 H 4.118611 8.241192 9.818744 5.654670 7.137592 46 H 2.482868 6.004491 8.158420 5.601715 4.964393 47 H 5.858624 9.675706 11.403668 3.539035 8.943927 48 H 4.858451 7.866471 10.018501 3.441784 7.336320 11 12 13 14 15 11 C 0.000000 12 C 2.563345 0.000000 13 C 2.546112 2.547684 0.000000 14 C 1.538417 3.932056 3.093971 0.000000 15 C 1.511568 2.929339 3.902811 2.506265 0.000000 16 C 3.178705 3.124214 1.393716 3.836141 4.512131 17 C 3.594286 3.654225 1.399175 3.661336 4.954490 18 C 3.683848 4.480820 5.952622 4.303955 2.222048 19 C 4.458536 4.424273 2.451235 4.855628 5.848699 20 C 4.770424 4.824003 2.446315 4.712495 6.206747 21 C 4.958598 2.549651 3.702414 6.193166 5.471083 22 C 3.922468 4.600327 6.221780 4.781340 2.442360 23 C 5.084727 5.098531 2.788379 5.191106 6.547384 24 C 4.955016 5.616333 7.104289 5.359470 3.591375 25 C 5.692617 3.491481 4.310978 6.645698 6.185796 26 C 6.194382 6.717307 8.388111 6.663660 4.746316 27 C 5.241575 5.929297 7.155296 5.384546 4.135609 28 C 7.384791 7.856599 9.499634 7.733658 5.992364 29 C 6.604232 7.193334 8.427778 6.659861 5.521015 30 C 7.568390 8.072513 9.524659 7.738979 6.323919 31 C 8.940280 9.394692 10.824013 9.041001 7.732584 32 H 1.092148 2.849355 2.661123 2.137523 2.097677 33 H 2.810215 1.089867 3.485426 4.177164 2.597957 34 H 2.798226 1.088260 2.847325 4.273146 3.156357 35 H 2.181995 4.227515 3.564711 1.090013 2.790556 36 H 2.177210 4.268213 2.723661 1.090833 3.456339 37 H 2.167167 4.723405 4.034997 1.091415 2.722931 38 H 3.234602 2.420653 2.747029 3.808465 3.782837 39 H 3.796530 3.896499 2.140098 3.690816 5.001148 40 H 5.166206 5.107144 3.425472 5.626694 6.483255 41 H 5.649111 5.724232 3.427189 5.416598 7.060889 42 H 5.147977 2.885423 3.998767 6.465750 5.652638 43 H 4.951034 5.470693 7.214760 5.816093 3.497457 44 H 6.540475 4.473302 5.108390 7.365207 7.024446 45 H 6.378978 6.848744 8.631638 6.984656 4.874547 46 H 4.602594 5.389018 6.344813 4.610162 3.743170 47 H 8.321856 8.732138 10.469533 8.716828 6.886284 48 H 7.061802 7.650591 8.689703 6.967975 6.146620 16 17 18 19 20 16 C 0.000000 17 C 2.370596 0.000000 18 C 6.673540 6.875169 0.000000 19 C 1.383120 2.785167 8.030966 0.000000 20 C 2.760866 1.392390 8.207521 2.431430 0.000000 21 C 3.857367 4.378704 6.850192 4.625179 5.079578 22 C 6.675127 7.335334 1.375842 8.023519 8.598221 23 C 2.359483 2.376644 8.680382 1.386814 1.382398 24 C 7.962321 7.872885 1.477628 9.312951 9.239428 25 C 4.979125 4.428034 7.290572 5.663101 5.173771 26 C 9.164231 9.222304 2.524268 10.530261 10.587555 27 C 8.197050 7.691245 2.495756 9.498205 9.058608 28 C 10.366721 10.226161 3.792918 11.725965 11.604568 29 C 9.520451 8.865396 3.775808 10.806312 10.224008 30 C 10.534558 10.073429 4.288903 11.859403 11.446892 31 C 11.880520 11.292101 5.716845 13.191782 12.656739 32 H 2.772980 3.882638 4.296069 3.999763 4.853199 33 H 4.155359 4.512630 3.662105 5.485319 5.770520 34 H 2.917126 4.137794 4.815871 4.188070 5.136070 35 H 4.568584 3.866391 4.157742 5.583527 5.008570 36 H 3.366732 3.048098 5.369828 4.150845 3.884041 37 H 4.552388 4.665212 4.298481 5.516036 5.609564 38 H 4.035672 2.911194 4.995409 5.091590 4.233154 39 H 3.354446 1.081063 6.694466 3.866190 2.135693 40 H 2.151125 3.866680 8.672856 1.081563 3.415519 41 H 3.843038 2.161531 8.975157 3.408864 1.082190 42 H 3.785034 4.857546 7.116198 4.480792 5.439237 43 H 7.583305 8.366750 2.220230 8.919410 9.615334 44 H 5.863391 4.983355 8.000418 6.446599 5.637878 45 H 9.264557 9.590084 2.751964 10.633372 10.930780 46 H 7.468341 6.763234 2.694480 8.722807 8.115432 47 H 11.283755 11.243288 4.664779 12.652046 12.621246 48 H 9.871633 8.961978 4.639155 11.103781 10.287172 21 22 23 24 25 21 C 0.000000 22 C 6.881092 0.000000 23 C 5.157753 8.863791 0.000000 24 C 7.854477 2.548759 9.851160 0.000000 25 C 2.081891 7.682164 5.718737 7.998589 0.000000 26 C 8.844020 3.042024 11.145542 1.410452 9.057941 27 C 8.095682 3.792672 9.844935 1.406063 7.896625 28 C 9.893007 4.424805 12.258664 2.432032 9.896678 29 C 9.228880 4.974852 11.085725 2.431316 8.842888 30 C 10.074785 5.236720 12.239090 2.811440 9.804299 31 C 11.301426 6.642311 13.511608 4.239436 10.882667 32 H 5.024176 4.198886 4.863405 5.682905 6.104154 33 H 3.191147 3.845692 6.140344 4.702669 3.869735 34 H 2.648711 4.622870 5.118977 6.090433 4.134807 35 H 6.478108 4.929151 5.730105 4.962583 6.604724 36 H 6.232878 5.796159 4.333994 6.428444 6.674708 37 H 7.067741 4.642570 5.951832 5.356519 7.655526 38 H 3.708952 5.716362 5.128458 5.704050 3.184144 39 H 4.752348 7.344986 3.355475 7.524485 4.363852 40 H 5.134065 8.514498 2.164972 10.017938 6.405586 41 H 5.854248 9.469674 2.149318 9.911698 5.634685 42 H 1.077518 6.941366 5.245789 8.234682 3.137390 43 H 7.602251 1.076147 9.824397 2.959316 8.475228 44 H 3.122872 8.505160 6.314248 8.569488 1.078188 45 H 8.938576 2.740890 11.367279 2.165917 9.375455 46 H 7.561747 4.070261 8.968824 2.154186 7.261295 47 H 10.706609 5.080371 13.236369 3.412332 10.768278 48 H 9.596534 5.913348 11.252166 3.410925 8.995775 26 27 28 29 30 26 C 0.000000 27 C 2.418050 0.000000 28 C 1.383756 2.790352 0.000000 29 C 2.791726 1.385559 2.428661 0.000000 30 C 2.414908 2.412943 1.405893 1.402076 0.000000 31 C 3.721981 3.716660 2.458862 2.449472 1.428007 32 H 6.812215 6.143277 8.078851 7.522739 8.397143 33 H 5.741346 5.077814 6.855921 6.310093 7.109172 34 H 7.085933 6.601497 8.314092 7.905350 8.684573 35 H 6.328289 4.726569 7.263195 5.915151 7.092497 36 H 7.745449 6.388565 8.804023 7.633747 8.761991 37 H 6.558763 5.510640 7.646447 6.766443 7.743690 38 H 7.001378 5.418994 7.868031 6.495243 7.652930 39 H 8.904033 7.164492 9.801019 8.246943 9.514384 40 H 11.175994 10.310920 12.419917 11.645939 12.643103 41 H 11.286815 9.599877 12.232038 10.689585 11.966467 42 H 9.157636 8.631759 10.285701 9.820150 10.595330 43 H 2.936651 4.338666 4.273807 5.341039 5.321288 44 H 9.625096 8.323132 10.353616 9.151719 10.140961 45 H 1.081407 3.404151 2.127898 3.873073 3.388967 46 H 3.400017 1.081304 3.871652 2.135758 3.390577 47 H 2.142368 3.873214 1.082865 3.410240 2.161340 48 H 3.874922 2.144136 3.411353 1.083197 2.158488 31 32 33 34 35 31 C 0.000000 32 H 9.795629 0.000000 33 H 8.426314 3.275953 0.000000 34 H 10.045710 2.660516 1.769743 0.000000 35 H 8.327999 3.055971 4.312027 4.793469 0.000000 36 H 10.039135 2.480759 4.744974 4.561280 1.771137 37 H 9.048579 2.455305 4.873574 4.911631 1.769670 38 H 8.819345 4.055236 2.621554 3.469997 3.521821 39 H 10.663871 4.348654 4.565578 4.604951 3.579924 40 H 14.002248 4.523805 6.159269 4.667807 6.450633 41 H 13.114245 5.827022 6.617974 6.129660 5.562942 42 H 11.867996 4.988223 3.570742 2.548609 6.906362 43 H 6.658206 5.125226 4.679388 5.394345 5.981739 44 H 11.123910 7.034300 4.766612 5.185377 7.205395 45 H 4.584531 6.843301 5.884475 7.057677 6.808184 46 H 4.583007 5.592168 4.662710 6.153469 3.841026 47 H 2.685494 8.953971 7.710285 9.124503 8.292471 48 H 2.672448 8.047577 6.833104 8.454603 6.102699 36 37 38 39 40 36 H 0.000000 37 H 1.767323 0.000000 38 H 4.021951 4.838600 0.000000 39 H 3.218841 4.749363 2.434328 0.000000 40 H 4.946673 6.157537 6.068440 4.947714 0.000000 41 H 4.553998 6.314435 4.772347 2.475554 4.307217 42 H 6.488582 7.240776 4.531858 5.407159 4.775843 43 H 6.823878 5.598597 6.707285 8.399527 9.341062 44 H 7.366519 8.406447 3.710754 4.755982 7.223833 45 H 8.065162 6.804556 7.483898 9.383383 11.190603 46 H 5.549429 4.866835 4.575180 6.179017 9.588266 47 H 9.796344 8.578549 8.873283 10.845441 13.307570 48 H 7.863181 7.146755 6.614779 8.237949 12.000984 41 42 43 44 45 41 H 0.000000 42 H 6.304295 0.000000 43 H 10.506714 7.588818 0.000000 44 H 5.914663 4.148883 9.300575 0.000000 45 H 11.702232 9.131162 2.270642 10.022198 0.000000 46 H 8.606709 8.158098 4.820458 7.663789 4.303005 47 H 13.271547 11.052459 4.718664 11.229853 2.448305 48 H 10.649287 10.273142 6.360262 9.193806 4.956260 46 47 48 46 H 0.000000 47 H 4.954513 0.000000 48 H 2.459752 4.307138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701398 0.0617539 0.0589631 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.9643074334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.14D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.005155 -0.000218 -0.001363 Rot= 1.000000 0.000104 0.000007 0.000128 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1649 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1649 1447. Error on total polarization charges = 0.02214 SCF Done: E(RB3LYP) = -1795.82425778 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000226838 0.001959307 0.002633570 2 9 -0.000437893 -0.000386989 -0.000387321 3 9 -0.003807382 -0.000965355 -0.000945506 4 8 0.001019654 -0.003327730 -0.000529524 5 7 -0.003156714 -0.001453314 0.008462636 6 7 0.003091254 0.002274260 -0.002752134 7 7 -0.004838517 0.008018316 -0.000555540 8 7 0.002679296 0.004753940 -0.002142763 9 7 0.005536055 0.000854000 -0.000387247 10 6 0.000890128 0.003298383 -0.003010489 11 6 -0.001074782 -0.003320706 0.002233906 12 6 -0.001173631 0.000024263 0.003624713 13 6 0.001487806 0.000077272 0.000210390 14 6 0.000882163 0.000653667 -0.001543008 15 6 -0.005664331 -0.003059637 -0.001665079 16 6 -0.000093744 0.000054444 0.000903470 17 6 0.000842052 -0.000333728 -0.000492901 18 6 0.004543154 0.000974318 0.002516462 19 6 -0.000159260 0.000018175 -0.001842290 20 6 0.001528435 0.000113193 0.001243610 21 6 0.001338866 -0.013296194 0.004201666 22 6 0.000950745 -0.001058237 -0.003476303 23 6 -0.000134392 0.000122412 0.002156393 24 6 0.001089212 0.000769764 0.001200922 25 6 0.002719253 0.003336533 -0.010934067 26 6 -0.004869916 -0.000596509 -0.001959002 27 6 -0.001288679 -0.000467952 0.001219343 28 6 0.000814255 0.000439024 -0.001219734 29 6 0.001125396 0.000194489 -0.000517603 30 6 0.001603156 -0.000641488 0.002625051 31 6 -0.006278958 -0.000272399 -0.001238587 32 1 -0.000769458 0.001153017 -0.000227633 33 1 0.000559335 -0.000789077 -0.000763910 34 1 0.000255407 -0.000113003 -0.000302484 35 1 -0.000139769 0.000063520 0.000483913 36 1 -0.000405281 -0.000149916 -0.000036773 37 1 0.000051838 -0.000181196 0.000420323 38 1 -0.000035086 0.002542973 -0.000545737 39 1 0.000734752 0.000064197 0.000566411 40 1 -0.000397130 0.000037698 -0.000284003 41 1 -0.000642411 -0.000244301 0.000343664 42 1 0.000323056 -0.001019593 0.001141388 43 1 0.001154719 -0.000283675 0.000840984 44 1 0.000341157 0.000657235 -0.000807362 45 1 0.000296211 -0.000197631 0.000857342 46 1 -0.000463100 -0.000337126 0.000580036 47 1 0.000015754 0.000021441 -0.000173279 48 1 0.000184162 0.000019916 0.000274090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013296194 RMS 0.002503057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011221898 RMS 0.001659657 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 -- RFO/linear search 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 21 18 ITU= 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99310. Iteration 1 RMS(Cart)= 0.02661700 RMS(Int)= 0.00036282 Iteration 2 RMS(Cart)= 0.00053740 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31841 0.00210 0.01149 0.00000 0.01149 3.32990 R2 3.25129 0.00128 0.00147 0.00000 0.00147 3.25276 R3 2.57969 -0.00043 -0.00062 0.00000 -0.00062 2.57907 R4 2.55574 0.00403 0.00938 0.00000 0.00938 2.56512 R5 2.68543 0.00104 -0.00351 0.00000 -0.00351 2.68192 R6 1.83619 0.00252 0.00558 0.00000 0.00558 1.84177 R7 2.55452 0.00924 0.01787 0.00000 0.01787 2.57239 R8 2.75804 0.00127 0.00106 0.00000 0.00106 2.75910 R9 2.55564 -0.00566 -0.01396 0.00000 -0.01396 2.54168 R10 2.44236 0.00625 0.00927 0.00000 0.00927 2.45163 R11 2.60601 0.00327 0.00797 0.00000 0.00797 2.61398 R12 2.51030 -0.00380 -0.00862 0.00000 -0.00862 2.50168 R13 2.48714 0.01122 0.01940 0.00000 0.01940 2.50655 R14 2.55828 0.00375 0.00811 0.00000 0.00811 2.56639 R15 2.18246 0.00511 0.00385 0.00000 0.00385 2.18631 R16 2.96008 0.00127 0.01087 0.00000 0.01087 2.97095 R17 2.93300 0.00143 0.00316 0.00000 0.00316 2.93617 R18 2.91511 0.00096 0.00263 0.00000 0.00263 2.91775 R19 2.90719 0.00030 0.00145 0.00000 0.00145 2.90864 R20 2.85645 0.00127 0.00154 0.00000 0.00154 2.85799 R21 2.06386 -0.00022 -0.00164 0.00000 -0.00164 2.06222 R22 2.05955 0.00026 0.00066 0.00000 0.00066 2.06021 R23 2.05651 -0.00032 -0.00123 0.00000 -0.00123 2.05528 R24 2.63374 0.00209 0.00382 0.00000 0.00382 2.63756 R25 2.64406 -0.00084 -0.00014 0.00000 -0.00014 2.64391 R26 2.05983 -0.00041 -0.00157 0.00000 -0.00157 2.05826 R27 2.06137 0.00041 0.00116 0.00000 0.00116 2.06253 R28 2.06248 0.00030 0.00098 0.00000 0.00098 2.06346 R29 2.61372 0.00188 0.00406 0.00000 0.00406 2.61778 R30 2.63124 0.00158 0.00139 0.00000 0.00139 2.63262 R31 2.04291 0.00008 0.00034 0.00000 0.00034 2.04325 R32 2.59996 -0.00209 -0.00544 0.00000 -0.00544 2.59452 R33 2.79231 -0.00252 -0.00680 0.00000 -0.00680 2.78551 R34 2.62070 -0.00158 -0.00452 0.00000 -0.00452 2.61618 R35 2.04386 0.00003 0.00028 0.00000 0.00028 2.04414 R36 2.61235 0.00117 0.00234 0.00000 0.00234 2.61469 R37 2.04504 -0.00014 0.00002 0.00000 0.00002 2.04506 R38 2.03621 0.00121 0.00271 0.00000 0.00271 2.03893 R39 2.03362 0.00139 0.00359 0.00000 0.00359 2.03721 R40 2.66537 -0.00353 -0.00872 0.00000 -0.00872 2.65665 R41 2.65707 -0.00149 -0.00258 0.00000 -0.00258 2.65449 R42 2.03748 0.00103 0.00213 0.00000 0.00213 2.03961 R43 2.61492 0.00127 0.00320 0.00000 0.00320 2.61812 R44 2.04356 0.00087 0.00240 0.00000 0.00240 2.04597 R45 2.61833 0.00178 0.00317 0.00000 0.00317 2.62150 R46 2.04337 0.00005 0.00019 0.00000 0.00019 2.04356 R47 2.65675 -0.00112 -0.00267 0.00000 -0.00267 2.65408 R48 2.04632 -0.00009 -0.00023 0.00000 -0.00023 2.04609 R49 2.64954 0.00029 0.00118 0.00000 0.00118 2.65072 R50 2.04695 -0.00025 -0.00058 0.00000 -0.00058 2.04636 R51 2.69854 0.00016 0.00004 0.00000 0.00004 2.69859 A1 1.55778 0.00123 0.00136 0.00000 0.00136 1.55914 A2 1.88465 0.00111 0.00408 0.00000 0.00408 1.88874 A3 2.10701 0.00180 -0.00135 0.00000 -0.00135 2.10567 A4 1.90580 -0.00085 0.00013 0.00000 0.00013 1.90593 A5 2.27031 -0.00096 0.00127 0.00000 0.00127 2.27158 A6 1.96386 0.00010 0.00187 0.00000 0.00187 1.96573 A7 1.78728 0.00632 0.01081 0.00000 0.01081 1.79808 A8 1.78839 0.00529 0.01052 0.00000 0.01052 1.79892 A9 1.86903 -0.00033 0.00201 0.00000 0.00201 1.87104 A10 1.89136 0.00107 0.01057 0.00000 0.01057 1.90193 A11 1.91909 0.00036 0.00568 0.00000 0.00568 1.92477 A12 1.92976 -0.00069 -0.00718 0.00000 -0.00718 1.92257 A13 1.91909 -0.00047 -0.01016 0.00000 -0.01016 1.90893 A14 1.93420 0.00008 -0.00061 0.00000 -0.00061 1.93359 A15 1.95307 0.00013 -0.00346 0.00000 -0.00346 1.94962 A16 1.98368 0.00018 -0.00080 0.00000 -0.00080 1.98288 A17 1.86103 -0.00075 -0.00700 0.00000 -0.00700 1.85403 A18 1.92883 -0.00060 -0.00577 0.00000 -0.00577 1.92305 A19 1.87592 0.00058 0.01100 0.00000 0.01100 1.88692 A20 1.85400 0.00050 0.00744 0.00000 0.00744 1.86145 A21 1.95982 0.00141 0.00130 0.00000 0.00130 1.96111 A22 1.88325 0.00038 0.00267 0.00000 0.00267 1.88592 A23 1.86773 -0.00047 0.00392 0.00000 0.00392 1.87166 A24 1.90812 -0.00129 -0.01014 0.00000 -0.01014 1.89798 A25 1.94589 -0.00041 -0.00132 0.00000 -0.00132 1.94457 A26 1.89688 0.00041 0.00408 0.00000 0.00408 1.90096 A27 2.14236 0.00185 0.00894 0.00000 0.00894 2.15131 A28 2.11341 -0.00047 -0.00417 0.00000 -0.00417 2.10924 A29 2.02741 -0.00138 -0.00480 0.00000 -0.00480 2.02261 A30 1.93871 -0.00032 -0.00436 0.00000 -0.00436 1.93435 A31 1.93120 0.00009 0.00122 0.00000 0.00122 1.93242 A32 1.91675 -0.00045 -0.00254 0.00000 -0.00254 1.91421 A33 1.89560 0.00023 0.00340 0.00000 0.00340 1.89900 A34 1.89255 0.00035 0.00239 0.00000 0.00239 1.89494 A35 1.88784 0.00013 0.00007 0.00000 0.00007 1.88791 A36 1.98317 -0.00251 -0.00616 0.00000 -0.00616 1.97701 A37 2.10044 0.00053 -0.00045 0.00000 -0.00045 2.09998 A38 2.19839 0.00200 0.00718 0.00000 0.00718 2.20556 A39 2.08334 0.00019 0.00204 0.00000 0.00204 2.08538 A40 2.03649 -0.00089 -0.00416 0.00000 -0.00416 2.03234 A41 2.16333 0.00069 0.00214 0.00000 0.00214 2.16547 A42 2.13635 -0.00010 -0.00028 0.00000 -0.00028 2.13608 A43 2.07203 -0.00090 -0.00726 0.00000 -0.00726 2.06478 A44 2.07474 0.00100 0.00756 0.00000 0.00756 2.08230 A45 1.99601 0.00018 -0.00037 0.00000 -0.00037 1.99564 A46 2.07893 0.00143 0.00363 0.00000 0.00363 2.08256 A47 2.20825 -0.00160 -0.00326 0.00000 -0.00326 2.20499 A48 2.03890 0.00089 0.00365 0.00000 0.00365 2.04255 A49 2.11326 0.00005 -0.00077 0.00000 -0.00077 2.11249 A50 2.13103 -0.00094 -0.00288 0.00000 -0.00288 2.12815 A51 2.05695 0.00190 0.00667 0.00000 0.00667 2.06362 A52 2.11579 -0.00018 0.00266 0.00000 0.00266 2.11845 A53 2.11044 -0.00172 -0.00933 0.00000 -0.00933 2.10111 A54 1.93326 -0.00374 -0.00757 0.00000 -0.00757 1.92570 A55 2.14525 0.00094 0.00213 0.00000 0.00213 2.14738 A56 2.20443 0.00284 0.00566 0.00000 0.00566 2.21009 A57 1.92312 0.00106 0.00407 0.00000 0.00407 1.92720 A58 2.10193 -0.00022 -0.00065 0.00000 -0.00065 2.10128 A59 2.25794 -0.00082 -0.00324 0.00000 -0.00324 2.25470 A60 2.06054 0.00098 0.00484 0.00000 0.00484 2.06538 A61 2.07919 0.00102 0.00257 0.00000 0.00257 2.08176 A62 2.14343 -0.00200 -0.00739 0.00000 -0.00739 2.13604 A63 2.12657 -0.00158 -0.00438 0.00000 -0.00438 2.12219 A64 2.09183 0.00081 0.00227 0.00000 0.00227 2.09410 A65 2.06477 0.00076 0.00213 0.00000 0.00213 2.06690 A66 2.00982 -0.00699 -0.01369 0.00000 -0.01369 1.99613 A67 2.12111 0.00314 0.00639 0.00000 0.00639 2.12751 A68 2.15219 0.00386 0.00735 0.00000 0.00735 2.15954 A69 2.11191 0.00030 0.00071 0.00000 0.00071 2.11262 A70 2.09709 0.00019 0.00555 0.00000 0.00555 2.10263 A71 2.07419 -0.00049 -0.00626 0.00000 -0.00626 2.06793 A72 2.11417 -0.00042 -0.00170 0.00000 -0.00170 2.11246 A73 2.08451 -0.00061 -0.00552 0.00000 -0.00552 2.07900 A74 2.08450 0.00104 0.00722 0.00000 0.00722 2.09172 A75 2.09293 0.00014 0.00027 0.00000 0.00027 2.09320 A76 2.09592 0.00008 0.00039 0.00000 0.00039 2.09631 A77 2.09434 -0.00022 -0.00066 0.00000 -0.00066 2.09368 A78 2.09263 -0.00013 0.00047 0.00000 0.00047 2.09310 A79 2.09570 0.00028 0.00127 0.00000 0.00127 2.09697 A80 2.09486 -0.00015 -0.00174 0.00000 -0.00174 2.09312 A81 2.08997 -0.00065 -0.00188 0.00000 -0.00188 2.08809 A82 2.10092 0.00030 -0.00377 0.00000 -0.00377 2.09715 A83 2.09230 0.00035 0.00565 0.00000 0.00565 2.09795 A84 3.19812 -0.00500 -0.05619 0.00000 -0.05619 3.14194 A85 3.12923 0.00077 0.01315 0.00000 0.01315 3.14238 D1 0.03609 -0.00134 -0.02729 0.00000 -0.02729 0.00879 D2 3.12842 -0.00075 -0.01363 0.00000 -0.01363 3.11479 D3 -0.03148 0.00125 0.02727 0.00000 0.02727 -0.00421 D4 3.12924 0.00041 0.01105 0.00000 0.01105 3.14030 D5 -2.80099 0.00006 0.02520 0.00000 0.02520 -2.77579 D6 -0.71889 -0.00036 0.02354 0.00000 0.02354 -0.69535 D7 1.39760 0.00062 0.03306 0.00000 0.03306 1.43066 D8 3.14130 0.00017 0.00169 0.00000 0.00169 -3.14020 D9 -0.01085 0.00026 0.00776 0.00000 0.00776 -0.00309 D10 -0.99622 0.00012 -0.00932 0.00000 -0.00932 -1.00554 D11 1.10779 -0.00037 -0.01936 0.00000 -0.01936 1.08843 D12 -3.13685 0.00006 -0.01117 0.00000 -0.01117 3.13516 D13 2.15841 -0.00001 -0.01681 0.00000 -0.01681 2.14160 D14 -2.02077 -0.00049 -0.02685 0.00000 -0.02685 -2.04762 D15 0.01778 -0.00006 -0.01867 0.00000 -0.01867 -0.00089 D16 0.02010 -0.00126 -0.02081 0.00000 -0.02081 -0.00071 D17 3.13959 0.00017 0.00628 0.00000 0.00628 -3.13732 D18 -3.13335 -0.00113 -0.01400 0.00000 -0.01400 3.13584 D19 -0.01387 0.00030 0.01309 0.00000 0.01309 -0.00078 D20 -0.02982 0.00093 0.01901 0.00000 0.01901 -0.01081 D21 -3.11888 0.00036 0.00464 0.00000 0.00464 -3.11424 D22 0.00467 0.00015 0.00294 0.00000 0.00294 0.00761 D23 -3.13831 -0.00004 0.00174 0.00000 0.00174 -3.13657 D24 -0.00139 0.00067 0.00738 0.00000 0.00738 0.00599 D25 -3.13140 -0.00046 -0.00742 0.00000 -0.00742 -3.13882 D26 -0.01935 0.00145 0.02343 0.00000 0.02343 0.00408 D27 -3.13791 -0.00001 -0.00480 0.00000 -0.00480 3.14047 D28 0.01298 -0.00138 -0.01942 0.00000 -0.01942 -0.00644 D29 -3.14042 -0.00022 -0.00432 0.00000 -0.00432 3.13844 D30 -0.93143 0.00054 0.01086 0.00000 0.01086 -0.92056 D31 1.26853 -0.00001 -0.00048 0.00000 -0.00048 1.26805 D32 -2.97796 0.00022 0.00371 0.00000 0.00371 -2.97425 D33 -2.98861 -0.00017 0.00095 0.00000 0.00095 -2.98766 D34 -0.78865 -0.00073 -0.01039 0.00000 -0.01039 -0.79905 D35 1.24804 -0.00049 -0.00621 0.00000 -0.00621 1.24183 D36 1.15316 0.00051 0.01320 0.00000 0.01320 1.16636 D37 -2.93006 -0.00004 0.00185 0.00000 0.00185 -2.92821 D38 -0.89337 0.00019 0.00604 0.00000 0.00604 -0.88733 D39 1.14255 0.00071 -0.00310 0.00000 -0.00310 1.13945 D40 -0.94703 0.00020 -0.00048 0.00000 -0.00048 -0.94751 D41 -3.04480 0.00080 0.00191 0.00000 0.00191 -3.04289 D42 -3.09717 0.00055 0.00148 0.00000 0.00148 -3.09569 D43 1.09643 0.00004 0.00410 0.00000 0.00410 1.10053 D44 -1.00134 0.00064 0.00649 0.00000 0.00649 -0.99485 D45 -0.96459 -0.00046 -0.01661 0.00000 -0.01661 -0.98120 D46 -3.05417 -0.00097 -0.01399 0.00000 -0.01399 -3.06816 D47 1.13124 -0.00037 -0.01160 0.00000 -0.01160 1.11964 D48 -3.09315 -0.00088 -0.01201 0.00000 -0.01201 -3.10516 D49 0.05108 -0.00069 -0.00532 0.00000 -0.00532 0.04577 D50 1.13627 -0.00041 -0.01174 0.00000 -0.01174 1.12452 D51 -2.00269 -0.00021 -0.00505 0.00000 -0.00505 -2.00773 D52 -1.00252 0.00073 0.00452 0.00000 0.00452 -0.99801 D53 2.14171 0.00092 0.01121 0.00000 0.01121 2.15292 D54 1.12868 0.00019 0.00185 0.00000 0.00185 1.13053 D55 -0.97817 0.00005 -0.00034 0.00000 -0.00035 -0.97852 D56 -3.06104 0.00012 0.00042 0.00000 0.00042 -3.06062 D57 -1.10093 0.00032 0.01015 0.00000 0.01015 -1.09078 D58 3.07540 0.00018 0.00795 0.00000 0.00795 3.08335 D59 0.99254 0.00025 0.00871 0.00000 0.00871 1.00125 D60 -3.11694 -0.00029 -0.00188 0.00000 -0.00188 -3.11882 D61 1.05939 -0.00043 -0.00408 0.00000 -0.00408 1.05531 D62 -1.02347 -0.00036 -0.00332 0.00000 -0.00332 -1.02679 D63 1.92074 -0.00043 0.00382 0.00000 0.00382 1.92456 D64 -1.27662 0.00010 0.01898 0.00000 0.01898 -1.25764 D65 -2.14973 -0.00060 -0.00618 0.00000 -0.00618 -2.15591 D66 0.93610 -0.00007 0.00897 0.00000 0.00897 0.94507 D67 -0.12005 0.00007 0.00806 0.00000 0.00806 -0.11198 D68 2.96578 0.00059 0.02322 0.00000 0.02322 2.98900 D69 0.00680 -0.00014 -0.00070 0.00000 -0.00070 0.00610 D70 -3.14139 0.00013 0.00529 0.00000 0.00529 -3.13610 D71 -3.13731 -0.00033 -0.00709 0.00000 -0.00709 3.13879 D72 -0.00232 -0.00005 -0.00109 0.00000 -0.00109 -0.00341 D73 3.13805 -0.00001 -0.00215 0.00000 -0.00215 3.13590 D74 0.00822 -0.00011 -0.00497 0.00000 -0.00497 0.00325 D75 -0.00107 0.00017 0.00405 0.00000 0.00405 0.00298 D76 -3.13090 0.00007 0.00124 0.00000 0.00124 -3.12967 D77 3.13949 0.00018 0.00322 0.00000 0.00322 -3.14047 D78 -0.00243 0.00018 0.00393 0.00000 0.00393 0.00150 D79 0.00433 -0.00009 -0.00262 0.00000 -0.00262 0.00171 D80 -3.13759 -0.00009 -0.00192 0.00000 -0.00192 -3.13951 D81 0.00216 -0.00012 -0.00311 0.00000 -0.00311 -0.00095 D82 -3.13996 -0.00002 -0.00047 0.00000 -0.00047 -3.14042 D83 3.13197 -0.00003 -0.00037 0.00000 -0.00037 3.13161 D84 -0.01014 0.00006 0.00228 0.00000 0.00228 -0.00786 D85 0.02259 -0.00111 -0.02336 0.00000 -0.02336 -0.00077 D86 -3.14034 -0.00017 -0.00526 0.00000 -0.00526 3.13759 D87 -3.11749 -0.00091 -0.02207 0.00000 -0.02207 -3.13956 D88 0.00277 0.00003 -0.00398 0.00000 -0.00398 -0.00121 D89 -3.13720 0.00016 0.01058 0.00000 0.01058 -3.12662 D90 0.00911 0.00001 0.00661 0.00000 0.00661 0.01572 D91 0.00282 -0.00005 0.00924 0.00000 0.00923 0.01205 D92 -3.13406 -0.00020 0.00526 0.00000 0.00526 -3.12880 D93 -3.13672 -0.00015 -0.00447 0.00000 -0.00447 -3.14119 D94 -0.00311 0.00015 0.00369 0.00000 0.00369 0.00058 D95 0.00520 -0.00015 -0.00518 0.00000 -0.00518 0.00002 D96 3.13881 0.00015 0.00298 0.00000 0.00298 -3.14139 D97 3.13355 0.00026 0.00729 0.00000 0.00729 3.14085 D98 0.00002 -0.00005 -0.00096 0.00000 -0.00096 -0.00093 D99 -0.00752 0.00017 0.00467 0.00000 0.00467 -0.00285 D100 -3.14105 -0.00014 -0.00358 0.00000 -0.00358 3.13856 D101 -3.13792 -0.00013 -0.00323 0.00000 -0.00323 -3.14115 D102 0.00278 -0.00007 -0.00063 0.00000 -0.00063 0.00214 D103 -0.00097 0.00002 0.00068 0.00000 0.00068 -0.00029 D104 3.13972 0.00008 0.00328 0.00000 0.00328 -3.14018 D105 3.13833 0.00013 0.00311 0.00000 0.00311 3.14143 D106 -0.00078 0.00005 0.00013 0.00000 0.00013 -0.00065 D107 0.00129 -0.00001 -0.00073 0.00000 -0.00073 0.00056 D108 -3.13782 -0.00009 -0.00370 0.00000 -0.00370 -3.14152 D109 0.00034 -0.00001 -0.00035 0.00000 -0.00035 -0.00001 D110 3.14111 0.00002 0.00090 0.00000 0.00090 -3.14117 D111 -3.14037 -0.00007 -0.00290 0.00000 -0.00290 3.13991 D112 0.00041 -0.00004 -0.00165 0.00000 -0.00165 -0.00125 D113 -0.00096 -0.00001 0.00043 0.00000 0.00043 -0.00052 D114 3.14090 -0.00000 0.00080 0.00000 0.00080 -3.14149 D115 3.13815 0.00007 0.00341 0.00000 0.00341 3.14156 D116 -0.00318 0.00008 0.00377 0.00000 0.00377 0.00059 D117 0.00002 -0.00001 0.00004 0.00000 0.00004 0.00006 D118 3.13985 0.00001 0.00107 0.00000 0.00107 3.14092 D119 -3.14076 -0.00004 -0.00121 0.00000 -0.00121 3.14122 D120 -0.00092 -0.00002 -0.00018 0.00000 -0.00018 -0.00110 D121 0.00029 0.00002 -0.00008 0.00000 -0.00008 0.00020 D122 -3.13956 0.00000 -0.00110 0.00000 -0.00110 -3.14066 D123 -3.14157 0.00001 -0.00044 0.00000 -0.00044 3.14118 D124 0.00177 -0.00001 -0.00146 0.00000 -0.00146 0.00031 Item Value Threshold Converged? Maximum Force 0.011222 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.162939 0.001800 NO RMS Displacement 0.026661 0.001200 NO Predicted change in Energy=-2.994554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749874 -1.729777 2.541051 2 9 0 -3.577783 -1.159901 1.746025 3 9 0 -7.065197 -1.188029 -1.392864 4 8 0 -0.922246 0.303314 -1.305993 5 7 0 -2.136373 2.076973 0.718236 6 7 0 1.560704 -1.012922 0.212227 7 7 0 -1.822476 2.806960 -0.387020 8 7 0 -3.441617 3.837285 0.795098 9 7 0 8.713874 0.919855 -1.614071 10 6 0 -1.589135 -0.203554 -0.160348 11 6 0 -0.888901 -1.557615 0.224189 12 6 0 -1.448801 0.820155 1.000027 13 6 0 -3.076173 -0.468719 -0.480284 14 6 0 -0.814481 -2.520421 -0.974373 15 6 0 0.482863 -1.378015 0.835179 16 6 0 -3.992237 -0.930598 0.466067 17 6 0 -3.580653 -0.262476 -1.768865 18 6 0 2.667053 -0.972872 1.041559 19 6 0 -5.327858 -1.179985 0.196086 20 6 0 -4.914599 -0.497723 -2.094508 21 6 0 -3.103221 2.709871 1.406474 22 6 0 2.412676 -1.331857 2.342115 23 6 0 -5.761032 -0.952728 -1.099035 24 6 0 3.971427 -0.569487 0.486003 25 6 0 -2.634649 3.848515 -0.297165 26 6 0 5.130005 -0.529335 1.281284 27 6 0 4.077446 -0.212535 -0.868440 28 6 0 6.350228 -0.147927 0.747388 29 6 0 5.293990 0.170666 -1.413976 30 6 0 6.441923 0.206096 -0.608643 31 6 0 7.697045 0.600757 -1.163785 32 1 0 -1.514820 -2.017734 0.990614 33 1 0 -0.391137 1.039385 1.147853 34 1 0 -1.860628 0.428328 1.927262 35 1 0 -0.178962 -2.113049 -1.759538 36 1 0 -1.808910 -2.702526 -1.385714 37 1 0 -0.398875 -3.477336 -0.652020 38 1 0 -1.097206 1.260481 -1.361793 39 1 0 -2.901896 0.084426 -2.535698 40 1 0 -5.996005 -1.535992 0.968702 41 1 0 -5.287246 -0.333642 -3.097187 42 1 0 -3.517786 2.326703 2.325963 43 1 0 3.090724 -1.387751 3.178363 44 1 0 -2.639389 4.633580 -1.037820 45 1 0 5.086425 -0.798960 2.328947 46 1 0 3.193252 -0.239373 -1.490464 47 1 0 7.233098 -0.122753 1.373678 48 1 0 5.359285 0.443057 -2.460010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.766100 4.692065 0.000000 4 O 4.661458 4.302056 6.321985 0.000000 5 N 5.113162 3.689358 6.277761 2.952537 0.000000 6 N 2.568024 5.364531 8.775714 3.194137 4.844779 7 N 5.981017 4.833938 6.667667 2.814812 1.361250 8 N 7.183950 5.088681 6.570487 4.821905 2.192776 9 N 9.365409 12.911254 15.920779 9.660738 11.158246 10 C 3.885599 2.916090 5.698732 1.419210 2.504433 11 C 2.843074 3.115164 6.395161 2.409486 3.874339 12 C 3.702848 3.001616 6.426713 2.421180 1.460053 13 C 5.035610 2.384491 4.154820 2.432535 2.966517 14 C 3.928171 4.109431 6.404831 2.845182 5.074284 15 C 1.762109 4.167261 7.872324 3.063628 4.337167 16 C 5.237544 1.364787 3.600692 3.753342 3.543064 17 C 6.283456 3.627648 3.624923 2.757081 3.707376 18 C 2.548912 6.287227 10.034410 4.474675 5.699035 19 C 6.537581 2.337836 2.354395 4.885267 4.589771 20 C 7.422440 4.120103 2.365142 4.147565 4.717958 21 C 5.986993 3.913520 6.223116 4.231507 1.345001 22 C 1.721287 6.022499 10.188270 5.206167 5.911934 23 C 7.499729 3.592195 1.357404 5.003431 5.061592 24 C 3.993482 7.676381 11.212485 5.284039 6.660549 25 C 7.115322 5.490752 6.796844 4.064297 2.101827 26 C 4.713132 8.742949 12.502315 6.634534 7.740163 27 C 4.999939 8.144658 11.197549 5.045243 6.809621 28 C 6.089617 10.029296 13.624835 7.570262 8.773451 29 C 6.316875 9.511276 12.433664 6.218589 7.961823 30 C 6.787312 10.382915 13.601503 7.397752 8.879638 31 C 8.210991 11.776615 14.871988 8.625594 10.120145 32 H 2.759640 2.358461 6.097218 3.318555 4.150560 33 H 3.303205 3.917829 7.480621 2.616340 2.075334 34 H 3.442220 2.346047 6.381488 3.368995 2.062962 35 H 4.416412 4.974882 6.957754 2.568459 5.246628 36 H 4.786763 3.913617 5.470129 3.134900 5.232346 37 H 3.816974 4.607232 7.087286 3.872326 5.978867 38 H 5.252193 4.655109 6.450820 0.974625 2.464355 39 H 6.511539 4.509803 4.500921 2.340748 3.891575 40 H 6.929410 2.567776 2.615577 5.856647 5.292732 41 H 8.377692 5.202083 2.606876 4.761020 5.504227 42 H 5.891877 3.535016 6.226327 4.901228 2.134351 43 H 2.450046 6.824404 11.139063 6.250845 6.736400 44 H 8.049083 6.495752 7.321541 4.666016 3.142132 45 H 4.440392 8.691293 12.714762 7.108581 7.939408 46 H 4.944139 7.561028 10.302682 4.155221 6.216809 47 H 6.780669 10.866898 14.602391 8.594871 9.646523 48 H 7.139921 10.006567 12.576446 6.388186 8.303964 6 7 8 9 10 6 N 0.000000 7 N 5.137753 0.000000 8 N 6.991958 2.254017 0.000000 9 N 7.631437 10.774113 12.730729 0.000000 10 C 3.273435 3.028039 4.546752 10.465532 0.000000 11 C 2.509462 4.504958 5.995602 10.086147 1.572157 12 C 3.610806 2.451718 3.621655 10.493970 1.553752 13 C 4.719783 3.508636 4.505755 11.925553 1.544006 14 C 3.053208 5.453625 7.103049 10.150580 2.574995 15 C 1.297344 4.931772 6.527060 8.889802 2.581397 16 C 5.559350 4.405106 4.810837 13.007552 2.587642 17 C 5.560706 3.797647 4.837488 12.352218 2.560653 18 C 1.383258 6.040185 7.779088 6.870142 4.489049 19 C 6.890607 5.340734 5.393489 14.312800 3.880530 20 C 6.893186 4.837114 5.414037 13.710421 3.858267 21 C 6.085854 2.205982 1.326407 12.327676 3.638054 22 C 2.316030 6.520314 7.961535 7.773462 4.852822 23 C 7.438472 5.491306 5.649041 14.604614 4.341328 24 C 2.466409 6.762535 8.629508 5.396226 5.609949 25 C 6.441586 1.323834 1.358074 11.794077 4.187013 26 C 3.757212 7.889936 9.632054 4.829840 6.879773 27 C 2.853498 6.645163 8.700846 4.830605 5.710658 28 C 4.896341 8.764207 10.571870 3.507630 7.991280 29 C 4.240618 7.658248 9.728049 3.506698 7.006356 30 C 5.097659 8.666828 10.622636 2.584976 8.053985 31 C 6.492461 9.802652 11.763594 1.156946 9.374803 32 H 3.327820 5.026947 6.167011 10.956277 2.149764 33 H 2.982791 2.743882 4.154288 9.515448 2.165984 34 H 4.089506 3.318922 3.924578 11.162560 2.197976 35 H 2.850364 5.365764 7.251039 9.396925 2.862196 36 H 4.094200 5.599286 7.084547 11.131162 2.791896 37 H 3.264998 6.448972 8.053330 10.163810 3.517970 38 H 3.835412 1.966671 4.097361 9.820233 1.956747 39 H 5.354444 3.632376 5.046727 11.682185 2.729205 40 H 7.612471 6.173941 5.952071 15.135471 4.740322 41 H 7.635971 5.404906 5.996071 14.135142 4.724190 42 H 6.435218 3.234964 2.152024 12.927358 4.037777 43 H 3.358484 7.378826 8.697840 7.740303 5.869445 44 H 7.147474 2.104146 2.153426 11.959114 5.027013 45 H 4.117887 8.253002 9.827256 5.626731 7.149419 46 H 2.482488 5.971203 8.115690 5.642372 4.964042 47 H 5.858107 9.679189 11.400272 3.493763 8.954974 48 H 4.867231 7.839835 9.978597 3.492309 7.347590 11 12 13 14 15 11 C 0.000000 12 C 2.563046 0.000000 13 C 2.542859 2.549678 0.000000 14 C 1.539184 3.931930 3.093356 0.000000 15 C 1.512383 2.930948 3.901794 2.502533 0.000000 16 C 3.175271 3.133579 1.395739 3.834128 4.512533 17 C 3.590986 3.658368 1.399099 3.658038 4.953548 18 C 3.695244 4.489646 5.962786 4.310448 2.231012 19 C 4.455079 4.437789 2.456311 4.851527 5.849114 20 C 4.765078 4.829566 2.446706 4.707120 6.204078 21 C 4.951005 2.544274 3.696488 6.185687 5.467833 22 C 3.928994 4.619888 6.232047 4.777690 2.448911 23 C 5.084730 5.113172 2.797426 5.190528 6.550442 24 C 4.966663 5.619092 7.114248 5.370639 3.598016 25 C 5.704883 3.501415 4.343615 6.658451 6.190129 26 C 6.196938 6.721675 8.393339 6.662531 4.745017 27 C 5.260008 5.924274 7.168720 5.410038 4.145080 28 C 7.393643 7.862942 9.511420 7.741204 5.995564 29 C 6.625608 7.191277 8.446313 6.689440 5.532092 30 C 7.585860 8.076411 9.542851 7.760351 6.332805 31 C 8.961223 9.400889 10.847727 9.067729 7.743114 32 H 1.091280 2.838673 2.645904 2.145774 2.103364 33 H 2.800952 1.090214 3.483479 4.165967 2.589491 34 H 2.790821 1.087610 2.842274 4.267204 3.153961 35 H 2.178921 4.222722 3.568493 1.089184 2.776841 36 H 2.179226 4.269745 2.723169 1.091445 3.455274 37 H 2.166379 4.722292 4.031028 1.091937 2.719628 38 H 3.240431 2.428106 2.771912 3.811200 3.779546 39 H 3.790175 3.892831 2.135666 3.685141 4.995813 40 H 5.161132 5.121473 3.429877 5.620751 6.482170 41 H 5.645802 5.731673 3.428596 5.412390 7.060338 42 H 5.139690 2.882445 3.985528 6.457143 5.652660 43 H 4.959174 5.497934 7.229172 5.811951 3.505929 44 H 6.556506 4.484700 5.151222 7.383363 7.028219 45 H 6.380446 6.862706 8.638798 6.978255 4.874364 46 H 4.619716 5.373435 6.354427 4.640200 3.748510 47 H 8.327486 8.740942 10.480359 8.719271 6.887041 48 H 7.088543 7.646181 8.712496 7.007474 6.160686 16 17 18 19 20 16 C 0.000000 17 C 2.368694 0.000000 18 C 6.684244 6.887451 0.000000 19 C 1.385268 2.784884 8.042159 0.000000 20 C 2.755844 1.393124 8.218402 2.425507 0.000000 21 C 3.863642 4.375565 6.855058 4.641663 5.081991 22 C 6.686066 7.346001 1.372961 8.033952 8.606298 23 C 2.361921 2.383101 8.695698 1.384422 1.383634 24 C 7.971872 7.887497 1.474027 9.323812 9.253413 25 C 5.026479 4.467782 7.290130 5.725600 5.226701 26 C 9.167382 9.233103 2.514026 10.534130 10.596746 27 C 8.210743 7.711015 2.493075 9.514669 9.079727 28 C 10.375852 10.245343 3.785876 11.736557 11.623040 29 C 9.538414 8.892292 3.773345 10.827752 10.253056 30 C 10.550771 10.100382 4.285182 11.878407 11.474918 31 C 11.901293 11.326861 5.713202 13.216217 12.693560 32 H 2.755832 3.868245 4.310730 3.984012 4.836001 33 H 4.160960 4.513879 3.662376 5.495697 5.773848 34 H 2.919851 4.134858 4.821589 4.195870 5.134096 35 H 4.570840 3.872494 4.152824 5.586251 5.014752 36 H 3.366859 3.039691 5.377508 4.147676 3.874126 37 H 4.544034 4.659010 4.305864 5.503815 5.599163 38 H 4.064862 2.941533 4.993357 5.126527 4.266221 39 H 3.351076 1.081243 6.702823 3.866093 2.141149 40 H 2.152727 3.866528 8.681646 1.081710 3.410381 41 H 3.837992 2.163784 8.989366 3.400528 1.082198 42 H 3.780784 4.845144 7.126648 4.484373 5.428539 43 H 7.598281 8.381443 2.217555 8.933625 9.627071 44 H 5.920469 5.039025 7.994652 6.522878 5.711694 45 H 9.268752 9.601986 2.746084 10.637273 10.939752 46 H 7.479108 6.779663 2.688131 8.737191 8.134424 47 H 11.290904 11.261986 4.656370 12.660256 12.638650 48 H 9.894433 8.994329 4.638314 11.131223 10.323340 21 22 23 24 25 21 C 0.000000 22 C 6.901892 0.000000 23 C 5.172637 8.876642 0.000000 24 C 7.851886 2.540878 9.868130 0.000000 25 C 2.102013 7.699191 5.785258 7.985758 0.000000 26 C 8.848398 3.025438 11.156159 1.405840 9.052454 27 C 8.079460 3.785763 9.868978 1.404696 7.865793 28 C 9.897934 4.410120 12.277606 2.429965 9.888915 29 C 9.214969 4.966665 11.116417 2.430415 8.811194 30 C 10.071711 5.225620 12.267660 2.811251 9.785111 31 C 11.300458 6.629546 13.547596 4.239281 10.864753 32 H 5.004619 4.209776 4.850896 5.696575 6.109441 33 H 3.195749 3.861401 6.152463 4.696646 3.874614 34 H 2.649660 4.640203 5.126299 6.089806 4.152693 35 H 6.468035 4.914306 5.739523 4.964954 6.611291 36 H 6.226203 5.796312 4.331657 6.439369 6.692004 37 H 7.059208 4.633870 5.943585 5.371241 7.667640 38 H 3.713237 5.723497 5.169005 5.696857 3.192974 39 H 4.740698 7.351435 3.363681 7.536634 4.387575 40 H 5.156277 8.522550 2.161237 10.025809 6.472562 41 H 5.857978 9.480044 2.144843 9.930654 5.689186 42 H 1.078953 6.968192 5.245707 8.237820 3.158582 43 H 7.635119 1.078046 9.840679 2.948558 8.501627 44 H 3.144896 8.516676 6.399628 8.549669 1.079314 45 H 8.957296 2.726369 11.377260 2.166176 9.386717 46 H 7.532321 4.060970 8.991179 2.149640 7.217979 47 H 10.717478 5.063227 13.253324 3.409697 10.767317 48 H 9.576124 5.907048 11.289903 3.410335 8.954218 26 27 28 29 30 26 C 0.000000 27 C 2.414448 0.000000 28 C 1.385447 2.789375 0.000000 29 C 2.789502 1.387239 2.426651 0.000000 30 C 2.415329 2.415264 1.404479 1.402700 0.000000 31 C 3.720910 3.721582 2.455000 2.454027 1.428030 32 H 6.815682 6.163462 8.087912 7.545266 8.415035 33 H 5.741227 5.059741 6.856828 6.295896 7.104250 34 H 7.085433 6.594496 8.315187 7.900558 8.684041 35 H 6.319800 4.745842 7.264757 5.940367 7.109086 36 H 7.744945 6.412239 8.811789 7.662063 8.782947 37 H 6.557201 5.544656 7.654652 6.804205 7.769561 38 H 6.997675 5.402795 7.867435 6.483657 7.649669 39 H 8.913893 7.181862 9.820104 8.272741 9.541242 40 H 11.175830 10.324779 12.425988 11.664211 12.658000 41 H 11.301699 9.627015 12.257489 10.726139 12.002398 42 H 9.166929 8.622035 10.295309 9.812391 10.597391 43 H 2.914524 4.327975 4.251020 5.326595 5.302103 44 H 9.612358 8.284286 10.337456 9.110302 10.112223 45 H 1.082679 3.403706 2.126587 3.872044 3.387764 46 H 3.393770 1.081403 3.870767 2.141747 3.395573 47 H 2.144026 3.872118 1.082743 3.408409 2.159560 48 H 3.872389 2.146160 3.408611 1.082888 2.157734 31 32 33 34 35 31 C 0.000000 32 H 9.816129 0.000000 33 H 8.423464 3.260884 0.000000 34 H 10.046563 2.641990 1.772082 0.000000 35 H 8.351715 3.058912 4.293691 4.783209 0.000000 36 H 10.065988 2.490455 4.736131 4.558589 1.773121 37 H 9.079464 2.464553 4.862137 4.903431 1.770943 38 H 8.821185 4.056465 2.616436 3.477524 3.518817 39 H 10.699827 4.333351 4.558992 4.595707 3.584088 40 H 14.021870 4.507059 6.170836 4.677471 6.450914 41 H 13.160659 5.811839 6.624005 6.129224 5.572267 42 H 11.871380 4.966806 3.580651 2.551267 6.895684 43 H 6.635255 5.137524 4.705030 5.420266 5.966554 44 H 11.096009 7.044089 4.769701 5.204068 7.217450 45 H 4.579707 6.844924 5.897303 7.066055 6.794618 46 H 4.593113 5.611084 4.630743 6.137457 3.867155 47 H 2.679073 8.959005 7.715602 9.127212 8.289569 48 H 2.677721 8.075618 6.814663 8.448403 6.139748 36 37 38 39 40 36 H 0.000000 37 H 1.768286 0.000000 38 H 4.026477 4.841317 0.000000 39 H 3.206896 4.743364 2.453174 0.000000 40 H 4.943263 6.141940 6.103253 4.947736 0.000000 41 H 4.543079 6.305380 4.807208 2.485949 4.298772 42 H 6.479966 7.230689 4.538235 5.389144 4.785828 43 H 6.823917 5.587084 6.720483 8.410070 9.352712 44 H 7.391156 8.423521 3.723048 4.796598 7.304562 45 H 8.060268 6.793260 7.490003 9.394595 11.189895 46 H 5.576712 4.908235 4.546883 6.192591 9.600582 47 H 9.799356 8.579260 8.876379 10.864817 13.310538 48 H 7.901380 7.196854 6.600041 8.269308 12.025611 41 42 43 44 45 41 H 0.000000 42 H 6.294361 0.000000 43 H 10.520648 7.628640 0.000000 44 H 5.993783 4.172325 9.320237 0.000000 45 H 11.716334 9.154355 2.247445 10.026755 0.000000 46 H 8.631876 8.135594 4.809077 7.613821 4.299435 47 H 13.296320 11.067438 4.692161 11.220697 2.444994 48 H 10.693823 10.259437 6.347399 9.141220 4.954913 46 47 48 46 H 0.000000 47 H 4.953511 0.000000 48 H 2.469297 4.304472 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699663 0.0616058 0.0586888 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9452051019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.23D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000026 0.000002 0.000020 Rot= 1.000000 -0.000083 0.000012 -0.000042 Ang= -0.01 deg. B after Tr= 0.001085 0.000886 0.002138 Rot= 1.000000 0.000664 0.000216 -0.000232 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1651 1447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2861 1686. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82531958 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016705 -0.000064580 0.000072690 2 9 0.000046122 0.000035590 -0.000051732 3 9 0.000167482 0.000016192 0.000039521 4 8 0.000049115 -0.000036852 -0.000017333 5 7 0.000085975 -0.000212226 -0.000058394 6 7 0.000092065 0.000021539 -0.000170139 7 7 0.000057397 0.000040733 0.000019368 8 7 -0.000097724 0.000004162 0.000002512 9 7 0.000209597 0.000099247 -0.000062266 10 6 -0.000027952 0.000150173 -0.000151326 11 6 -0.000026580 -0.000167330 0.000066299 12 6 -0.000080786 0.000009546 0.000090210 13 6 0.000013899 -0.000034357 0.000120632 14 6 0.000008844 0.000017283 -0.000062515 15 6 -0.000119441 0.000043399 0.000067937 16 6 -0.000107650 -0.000024554 0.000017841 17 6 -0.000045184 0.000000779 -0.000052160 18 6 -0.000120540 -0.000082393 0.000046595 19 6 0.000264723 0.000010711 0.000131769 20 6 0.000141536 0.000046248 0.000026061 21 6 -0.000071602 0.000141179 0.000055720 22 6 0.000157970 0.000073972 -0.000043117 23 6 -0.000352909 -0.000025347 -0.000158889 24 6 0.000083161 0.000036165 0.000065725 25 6 -0.000040855 0.000010161 0.000073878 26 6 -0.000067723 -0.000070022 0.000107516 27 6 0.000027533 -0.000010146 -0.000083464 28 6 0.000169743 0.000023544 0.000062136 29 6 -0.000040054 0.000035101 -0.000113065 30 6 -0.000020697 0.000032019 0.000019233 31 6 -0.000287738 -0.000156273 0.000085901 32 1 -0.000027478 0.000088689 -0.000059229 33 1 0.000002828 -0.000047365 -0.000034497 34 1 0.000005180 0.000016752 0.000013987 35 1 0.000003159 0.000001619 -0.000017427 36 1 0.000037604 -0.000008004 0.000023696 37 1 -0.000006647 0.000022641 0.000035332 38 1 0.000000396 -0.000008481 -0.000010283 39 1 -0.000016595 -0.000011613 0.000006573 40 1 -0.000044170 -0.000002701 -0.000020848 41 1 -0.000030523 -0.000005101 -0.000016667 42 1 0.000040445 0.000002503 -0.000020241 43 1 0.000027477 0.000001559 0.000021897 44 1 0.000026536 -0.000034208 -0.000007844 45 1 -0.000086411 0.000026208 -0.000069757 46 1 0.000004813 0.000005532 0.000005232 47 1 -0.000010301 -0.000001316 -0.000013426 48 1 -0.000010745 -0.000010377 0.000016358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352909 RMS 0.000082102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235497 RMS 0.000049405 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 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 21 22 ITU= 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00245 0.00344 0.00405 0.00728 Eigenvalues --- 0.00765 0.00890 0.01170 0.01327 0.01486 Eigenvalues --- 0.01534 0.01768 0.01781 0.02025 0.02050 Eigenvalues --- 0.02089 0.02110 0.02122 0.02137 0.02139 Eigenvalues --- 0.02154 0.02158 0.02167 0.02195 0.02211 Eigenvalues --- 0.02232 0.02243 0.02281 0.02284 0.02319 Eigenvalues --- 0.02360 0.02462 0.02470 0.02767 0.03398 Eigenvalues --- 0.03752 0.04628 0.04807 0.05205 0.05469 Eigenvalues --- 0.05581 0.05621 0.05970 0.06133 0.07734 Eigenvalues --- 0.07875 0.08409 0.09349 0.10859 0.13025 Eigenvalues --- 0.13929 0.15037 0.15792 0.15956 0.15990 Eigenvalues --- 0.15999 0.16003 0.16007 0.16011 0.16023 Eigenvalues --- 0.16033 0.16082 0.16174 0.16701 0.17444 Eigenvalues --- 0.17825 0.18392 0.19658 0.21407 0.21816 Eigenvalues --- 0.22105 0.22607 0.22951 0.23432 0.23823 Eigenvalues --- 0.24055 0.24527 0.24836 0.24915 0.24962 Eigenvalues --- 0.25048 0.25985 0.26121 0.26431 0.26695 Eigenvalues --- 0.27292 0.27716 0.28452 0.29087 0.30875 Eigenvalues --- 0.31598 0.31957 0.33884 0.34566 0.34602 Eigenvalues --- 0.34703 0.34902 0.34927 0.35313 0.35531 Eigenvalues --- 0.35607 0.35650 0.35685 0.35729 0.35790 Eigenvalues --- 0.35966 0.35981 0.36130 0.36320 0.37742 Eigenvalues --- 0.38269 0.39280 0.41084 0.41508 0.42370 Eigenvalues --- 0.42896 0.43248 0.44352 0.45085 0.45154 Eigenvalues --- 0.45846 0.46660 0.46828 0.47272 0.47543 Eigenvalues --- 0.47811 0.48136 0.48936 0.50767 0.51769 Eigenvalues --- 0.52409 0.54391 0.55547 0.56611 0.62456 Eigenvalues --- 0.64980 1.01446 1.39497 RFO step: Lambda=-1.98317748D-05 EMin= 1.17006207D-08 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.10497626 RMS(Int)= 0.03131530 Iteration 2 RMS(Cart)= 0.11081225 RMS(Int)= 0.00871555 Iteration 3 RMS(Cart)= 0.03055583 RMS(Int)= 0.00040923 Iteration 4 RMS(Cart)= 0.00077679 RMS(Int)= 0.00002987 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32990 0.00010 0.00000 -0.00245 -0.00248 3.32743 R2 3.25276 0.00004 0.00000 -0.00271 -0.00268 3.25008 R3 2.57907 -0.00004 -0.00000 0.00077 0.00077 2.57984 R4 2.56512 -0.00017 0.00000 0.00364 0.00364 2.56876 R5 2.68192 0.00003 -0.00000 0.00038 0.00038 2.68229 R6 1.84177 -0.00001 0.00000 -0.00016 -0.00016 1.84162 R7 2.57239 -0.00002 0.00000 0.00079 0.00079 2.57318 R8 2.75910 -0.00005 0.00000 0.00079 0.00079 2.75989 R9 2.54168 0.00015 -0.00000 -0.00320 -0.00320 2.53848 R10 2.45163 0.00013 0.00000 -0.00319 -0.00323 2.44840 R11 2.61398 0.00002 0.00000 0.00100 0.00100 2.61498 R12 2.50168 0.00004 -0.00000 -0.00019 -0.00019 2.50149 R13 2.50655 -0.00001 0.00000 0.00029 0.00029 2.50683 R14 2.56639 0.00001 0.00000 -0.00062 -0.00063 2.56576 R15 2.18631 0.00024 0.00000 -0.00147 -0.00147 2.18484 R16 2.97095 0.00005 0.00000 -0.00408 -0.00408 2.96687 R17 2.93617 0.00004 0.00000 -0.00149 -0.00149 2.93468 R18 2.91775 -0.00005 0.00000 0.00205 0.00205 2.91979 R19 2.90864 -0.00001 0.00000 0.00088 0.00088 2.90952 R20 2.85799 0.00003 0.00000 -0.00037 -0.00037 2.85762 R21 2.06222 -0.00006 -0.00000 0.00135 0.00135 2.06357 R22 2.06021 -0.00001 0.00000 -0.00025 -0.00025 2.05996 R23 2.05528 0.00000 -0.00000 0.00048 0.00048 2.05577 R24 2.63756 -0.00007 0.00000 0.00019 0.00019 2.63775 R25 2.64391 0.00004 -0.00000 -0.00053 -0.00053 2.64338 R26 2.05826 0.00001 -0.00000 0.00008 0.00008 2.05833 R27 2.06253 -0.00004 0.00000 0.00082 0.00082 2.06335 R28 2.06346 -0.00001 0.00000 -0.00000 -0.00000 2.06346 R29 2.61778 -0.00011 0.00000 0.00224 0.00224 2.62001 R30 2.63262 -0.00004 0.00000 0.00054 0.00054 2.63316 R31 2.04325 -0.00002 0.00000 0.00037 0.00037 2.04362 R32 2.59452 -0.00007 -0.00000 0.00182 0.00186 2.59638 R33 2.78551 -0.00003 -0.00000 0.00057 0.00057 2.78608 R34 2.61618 0.00015 -0.00000 -0.00290 -0.00290 2.61328 R35 2.04414 0.00001 0.00000 -0.00040 -0.00040 2.04374 R36 2.61469 0.00005 0.00000 -0.00103 -0.00103 2.61366 R37 2.04506 0.00003 0.00000 -0.00057 -0.00057 2.04449 R38 2.03893 -0.00004 0.00000 0.00050 0.00050 2.03943 R39 2.03721 0.00003 0.00000 -0.00148 -0.00148 2.03573 R40 2.65665 -0.00007 -0.00000 0.00254 0.00253 2.65919 R41 2.65449 0.00006 -0.00000 -0.00012 -0.00013 2.65436 R42 2.03961 -0.00002 0.00000 0.00032 0.00032 2.03993 R43 2.61812 0.00006 0.00000 -0.00180 -0.00179 2.61633 R44 2.04597 -0.00007 0.00000 0.00162 0.00162 2.04759 R45 2.62150 -0.00004 0.00000 0.00045 0.00044 2.62194 R46 2.04356 -0.00001 0.00000 -0.00052 -0.00052 2.04303 R47 2.65408 0.00005 -0.00000 -0.00044 -0.00043 2.65365 R48 2.04609 -0.00002 -0.00000 0.00044 0.00044 2.04652 R49 2.65072 0.00007 0.00000 -0.00149 -0.00149 2.64923 R50 2.04636 -0.00002 -0.00000 0.00050 0.00050 2.04686 R51 2.69859 -0.00009 0.00000 0.00098 0.00098 2.69956 A1 1.55914 0.00001 0.00000 -0.00049 -0.00045 1.55869 A2 1.88874 0.00002 0.00000 0.00162 0.00162 1.89036 A3 2.10567 0.00006 -0.00000 -0.00136 -0.00136 2.10430 A4 1.90593 -0.00005 0.00000 0.00026 0.00025 1.90618 A5 2.27158 -0.00001 0.00000 0.00113 0.00112 2.27270 A6 1.96573 -0.00008 0.00000 0.00290 0.00291 1.96864 A7 1.79808 -0.00000 0.00000 0.00124 0.00124 1.79932 A8 1.79892 -0.00006 0.00000 0.00229 0.00229 1.80120 A9 1.87104 -0.00001 0.00000 -0.00150 -0.00149 1.86955 A10 1.90193 0.00009 0.00000 -0.00070 -0.00071 1.90122 A11 1.92477 0.00002 0.00000 -0.00507 -0.00507 1.91970 A12 1.92257 -0.00008 -0.00000 0.00447 0.00447 1.92704 A13 1.90893 0.00002 -0.00000 0.00439 0.00439 1.91332 A14 1.93359 -0.00003 -0.00000 -0.00160 -0.00163 1.93197 A15 1.94962 0.00008 -0.00000 -0.00210 -0.00211 1.94751 A16 1.98288 -0.00001 -0.00000 0.00294 0.00294 1.98581 A17 1.85403 -0.00007 -0.00000 0.00524 0.00524 1.85927 A18 1.92305 -0.00007 -0.00000 0.00205 0.00205 1.92510 A19 1.88692 0.00002 0.00000 -0.00344 -0.00344 1.88348 A20 1.86145 0.00005 0.00000 -0.00510 -0.00511 1.85634 A21 1.96111 0.00007 0.00000 -0.00017 -0.00017 1.96094 A22 1.88592 0.00003 0.00000 -0.00255 -0.00255 1.88337 A23 1.87166 -0.00005 0.00000 0.00073 0.00073 1.87239 A24 1.89798 -0.00006 -0.00000 0.00443 0.00443 1.90241 A25 1.94457 0.00000 -0.00000 -0.00246 -0.00246 1.94211 A26 1.90096 0.00001 0.00000 -0.00007 -0.00007 1.90089 A27 2.15131 -0.00008 0.00000 0.00125 0.00124 2.15255 A28 2.10924 0.00006 -0.00000 -0.00121 -0.00122 2.10802 A29 2.02261 0.00003 -0.00000 0.00001 0.00000 2.02261 A30 1.93435 0.00003 -0.00000 -0.00088 -0.00088 1.93347 A31 1.93242 0.00001 0.00000 -0.00115 -0.00116 1.93126 A32 1.91421 -0.00007 -0.00000 0.00326 0.00326 1.91747 A33 1.89900 -0.00000 0.00000 -0.00146 -0.00146 1.89753 A34 1.89494 0.00002 0.00000 -0.00027 -0.00027 1.89467 A35 1.88791 0.00001 0.00000 0.00052 0.00052 1.88843 A36 1.97701 -0.00001 -0.00000 0.00004 0.00001 1.97702 A37 2.09998 0.00010 -0.00000 -0.00656 -0.00656 2.09343 A38 2.20556 -0.00009 0.00000 0.00680 0.00680 2.21237 A39 2.08538 -0.00009 0.00000 0.00248 0.00248 2.08786 A40 2.03234 0.00008 -0.00000 -0.00263 -0.00263 2.02971 A41 2.16547 0.00001 0.00000 0.00015 0.00015 2.16562 A42 2.13608 -0.00000 -0.00000 -0.00009 -0.00009 2.13599 A43 2.06478 0.00001 -0.00000 -0.00146 -0.00146 2.06332 A44 2.08230 -0.00001 0.00000 0.00156 0.00156 2.08386 A45 1.99564 0.00012 -0.00000 -0.00518 -0.00519 1.99045 A46 2.08256 0.00010 0.00000 -0.00300 -0.00312 2.07943 A47 2.20499 -0.00021 -0.00000 0.00812 0.00799 2.21298 A48 2.04255 0.00003 0.00000 -0.00176 -0.00176 2.04079 A49 2.11249 0.00003 -0.00000 -0.00309 -0.00309 2.10940 A50 2.12815 -0.00006 -0.00000 0.00485 0.00485 2.13300 A51 2.06362 0.00001 0.00000 -0.00101 -0.00101 2.06261 A52 2.11845 0.00002 0.00000 -0.00080 -0.00080 2.11765 A53 2.10111 -0.00003 -0.00000 0.00181 0.00181 2.10292 A54 1.92570 0.00005 -0.00000 -0.00098 -0.00098 1.92472 A55 2.14738 -0.00005 0.00000 0.00243 0.00243 2.14981 A56 2.21009 -0.00000 0.00000 -0.00146 -0.00146 2.20863 A57 1.92720 -0.00003 0.00000 0.00265 0.00257 1.92977 A58 2.10128 0.00002 -0.00000 -0.00381 -0.00403 2.09726 A59 2.25470 0.00000 -0.00000 0.00106 0.00085 2.25555 A60 2.06538 0.00003 0.00000 -0.00059 -0.00059 2.06479 A61 2.08176 0.00004 0.00000 -0.00211 -0.00211 2.07965 A62 2.13604 -0.00007 -0.00000 0.00270 0.00270 2.13874 A63 2.12219 -0.00019 -0.00000 0.00694 0.00696 2.12914 A64 2.09410 0.00009 0.00000 -0.00236 -0.00235 2.09175 A65 2.06690 0.00009 0.00000 -0.00458 -0.00461 2.06229 A66 1.99613 0.00006 -0.00000 -0.00279 -0.00279 1.99334 A67 2.12751 -0.00007 0.00000 0.00410 0.00410 2.13161 A68 2.15954 0.00001 0.00000 -0.00130 -0.00130 2.15824 A69 2.11262 -0.00002 0.00000 0.00095 0.00087 2.11349 A70 2.10263 -0.00008 0.00000 0.00898 0.00891 2.11154 A71 2.06793 0.00010 -0.00000 -0.00990 -0.00996 2.05796 A72 2.11246 -0.00003 -0.00000 0.00225 0.00220 2.11467 A73 2.07900 0.00002 -0.00000 -0.00078 -0.00077 2.07822 A74 2.09172 0.00002 0.00000 -0.00148 -0.00147 2.09025 A75 2.09320 -0.00009 0.00000 0.00368 0.00366 2.09686 A76 2.09631 0.00005 0.00000 -0.00345 -0.00349 2.09282 A77 2.09368 0.00004 -0.00000 -0.00023 -0.00027 2.09341 A78 2.09310 -0.00006 0.00000 0.00224 0.00222 2.09531 A79 2.09697 0.00002 0.00000 -0.00218 -0.00217 2.09480 A80 2.09312 0.00004 -0.00000 -0.00005 -0.00005 2.09307 A81 2.08809 0.00010 -0.00000 -0.00455 -0.00455 2.08354 A82 2.09715 -0.00007 -0.00000 0.00405 0.00404 2.10119 A83 2.09795 -0.00003 0.00000 0.00050 0.00049 2.09844 A84 3.14194 -0.00005 -0.00000 -0.00362 -0.00362 3.13831 A85 3.14238 -0.00007 0.00000 0.00380 0.00380 3.14618 D1 0.00879 0.00003 -0.00000 0.00180 0.00178 0.01057 D2 3.11479 0.00001 -0.00000 0.01012 0.01007 3.12486 D3 -0.00421 -0.00003 0.00000 0.00528 0.00530 0.00109 D4 3.14030 -0.00001 0.00000 0.03656 0.03653 -3.10636 D5 -2.77579 0.00002 0.00000 0.02185 0.02185 -2.75394 D6 -0.69535 -0.00003 0.00000 0.02594 0.02594 -0.66941 D7 1.43066 -0.00001 0.00000 0.02029 0.02029 1.45094 D8 -3.14020 -0.00002 0.00000 -0.00146 -0.00145 3.14154 D9 -0.00309 -0.00003 0.00000 0.00476 0.00476 0.00168 D10 -1.00554 -0.00001 -0.00000 -0.00375 -0.00375 -1.00928 D11 1.08843 -0.00002 -0.00000 -0.00004 -0.00004 1.08839 D12 3.13516 -0.00002 -0.00000 -0.00106 -0.00106 3.13411 D13 2.14160 0.00000 -0.00000 -0.01143 -0.01143 2.13017 D14 -2.04762 -0.00001 -0.00000 -0.00772 -0.00772 -2.05534 D15 -0.00089 -0.00001 -0.00000 -0.00874 -0.00874 -0.00963 D16 -0.00071 0.00004 -0.00000 -0.00412 -0.00412 -0.00483 D17 -3.13732 0.00002 0.00000 -0.00283 -0.00283 -3.14015 D18 3.13584 0.00003 -0.00000 0.00288 0.00288 3.13872 D19 -0.00078 0.00000 0.00000 0.00417 0.00417 0.00340 D20 -0.01081 -0.00002 0.00000 -0.00843 -0.00841 -0.01922 D21 -3.11424 -0.00000 0.00000 -0.01701 -0.01705 -3.13129 D22 0.00761 -0.00000 0.00000 0.01285 0.01281 0.02041 D23 -3.13657 0.00000 0.00000 -0.01017 -0.01006 3.13655 D24 0.00599 0.00001 0.00000 -0.00401 -0.00400 0.00199 D25 -3.13882 0.00002 -0.00000 -0.00150 -0.00150 -3.14032 D26 0.00408 -0.00003 0.00000 0.00156 0.00156 0.00564 D27 3.14047 -0.00001 -0.00000 0.00023 0.00024 3.14071 D28 -0.00644 0.00002 -0.00000 0.00165 0.00164 -0.00480 D29 3.13844 0.00001 -0.00000 -0.00092 -0.00092 3.13752 D30 -0.92056 0.00003 0.00000 0.01221 0.01221 -0.90835 D31 1.26805 -0.00001 -0.00000 0.01561 0.01561 1.28366 D32 -2.97425 0.00000 0.00000 0.01433 0.01434 -2.95992 D33 -2.98766 -0.00003 0.00000 0.01147 0.01147 -2.97619 D34 -0.79905 -0.00007 -0.00000 0.01486 0.01487 -0.78418 D35 1.24183 -0.00005 -0.00000 0.01359 0.01360 1.25543 D36 1.16636 0.00005 0.00000 0.00772 0.00771 1.17407 D37 -2.92821 0.00001 0.00000 0.01111 0.01110 -2.91711 D38 -0.88733 0.00003 0.00000 0.00984 0.00983 -0.87750 D39 1.13945 0.00005 -0.00000 -0.00563 -0.00563 1.13382 D40 -0.94751 0.00001 -0.00000 -0.00528 -0.00528 -0.95279 D41 -3.04289 0.00003 0.00000 -0.00655 -0.00654 -3.04944 D42 -3.09569 0.00005 0.00000 -0.00528 -0.00528 -3.10097 D43 1.10053 0.00001 0.00000 -0.00493 -0.00493 1.09560 D44 -0.99485 0.00003 0.00000 -0.00620 -0.00619 -1.00104 D45 -0.98120 -0.00000 -0.00000 0.00216 0.00216 -0.97905 D46 -3.06816 -0.00004 -0.00000 0.00250 0.00250 -3.06566 D47 1.11964 -0.00002 -0.00000 0.00124 0.00124 1.12088 D48 -3.10516 -0.00002 -0.00000 -0.00220 -0.00221 -3.10737 D49 0.04577 -0.00002 -0.00000 -0.00829 -0.00830 0.03747 D50 1.12452 -0.00003 -0.00000 -0.00002 -0.00002 1.12451 D51 -2.00773 -0.00003 -0.00000 -0.00611 -0.00611 -2.01384 D52 -0.99801 0.00008 0.00000 -0.00748 -0.00747 -1.00548 D53 2.15292 0.00008 0.00000 -0.01357 -0.01357 2.13936 D54 1.13053 0.00001 0.00000 0.00982 0.00982 1.14035 D55 -0.97852 -0.00001 -0.00000 0.01302 0.01302 -0.96550 D56 -3.06062 0.00001 0.00000 0.01103 0.01103 -3.04960 D57 -1.09078 0.00002 0.00000 0.00595 0.00595 -1.08483 D58 3.08335 -0.00000 0.00000 0.00915 0.00915 3.09250 D59 1.00125 0.00002 0.00000 0.00716 0.00716 1.00841 D60 -3.11882 -0.00002 -0.00000 0.01291 0.01291 -3.10591 D61 1.05531 -0.00004 -0.00000 0.01611 0.01611 1.07142 D62 -1.02679 -0.00002 -0.00000 0.01412 0.01412 -1.01267 D63 1.92456 -0.00004 0.00000 0.02811 0.02809 1.95266 D64 -1.25764 -0.00006 0.00000 0.03740 0.03740 -1.22024 D65 -2.15591 0.00000 -0.00000 0.02923 0.02922 -2.12668 D66 0.94507 -0.00002 0.00000 0.03852 0.03853 0.98360 D67 -0.11198 0.00002 0.00000 0.02333 0.02332 -0.08866 D68 2.98900 -0.00000 0.00000 0.03262 0.03263 3.02163 D69 0.00610 0.00001 -0.00000 -0.00482 -0.00482 0.00128 D70 -3.13610 0.00000 0.00000 -0.00627 -0.00628 3.14081 D71 3.13879 0.00001 -0.00000 0.00098 0.00099 3.13977 D72 -0.00341 0.00001 -0.00000 -0.00047 -0.00047 -0.00388 D73 3.13590 -0.00000 -0.00000 0.00482 0.00482 3.14071 D74 0.00325 0.00000 -0.00000 0.00364 0.00364 0.00689 D75 0.00298 -0.00000 0.00000 -0.00085 -0.00085 0.00213 D76 -3.12967 0.00000 0.00000 -0.00203 -0.00203 -3.13169 D77 -3.14047 -0.00001 0.00000 -0.00045 -0.00045 -3.14092 D78 0.00150 -0.00000 0.00000 -0.00099 -0.00099 0.00051 D79 0.00171 -0.00001 -0.00000 0.00096 0.00096 0.00267 D80 -3.13951 -0.00000 -0.00000 0.00042 0.00042 -3.13909 D81 -0.00095 -0.00000 -0.00000 0.00159 0.00159 0.00063 D82 -3.14042 0.00000 -0.00000 -0.00084 -0.00084 -3.14126 D83 3.13161 -0.00001 -0.00000 0.00277 0.00277 3.13437 D84 -0.00786 0.00000 0.00000 0.00034 0.00034 -0.00752 D85 -0.00077 0.00003 -0.00000 -0.01117 -0.01114 -0.01191 D86 3.13759 0.00000 -0.00000 -0.04599 -0.04601 3.09157 D87 -3.13956 0.00002 -0.00000 0.01377 0.01382 -3.12574 D88 -0.00121 -0.00001 -0.00000 -0.02105 -0.02105 -0.02226 D89 -3.12662 -0.00002 0.00000 -0.42902 -0.42900 2.72757 D90 0.01572 -0.00003 0.00000 -0.42996 -0.42994 -0.41423 D91 0.01205 -0.00002 0.00000 -0.45509 -0.45511 -0.44305 D92 -3.12880 -0.00003 0.00000 -0.45603 -0.45605 2.69834 D93 -3.14119 -0.00001 -0.00000 0.00156 0.00156 -3.13963 D94 0.00058 0.00000 0.00000 -0.00016 -0.00016 0.00042 D95 0.00002 -0.00001 -0.00000 0.00210 0.00211 0.00213 D96 -3.14139 -0.00000 0.00000 0.00038 0.00038 -3.14100 D97 3.14085 0.00001 0.00000 -0.00280 -0.00280 3.13805 D98 -0.00093 0.00000 -0.00000 -0.00106 -0.00106 -0.00199 D99 -0.00285 0.00000 0.00000 -0.00040 -0.00040 -0.00324 D100 3.13856 -0.00000 -0.00000 0.00134 0.00134 3.13990 D101 -3.14115 -0.00001 -0.00000 -0.02310 -0.02307 3.11896 D102 0.00214 -0.00002 -0.00000 -0.04631 -0.04639 -0.04425 D103 -0.00029 0.00000 0.00000 -0.02217 -0.02214 -0.02244 D104 -3.14018 -0.00001 0.00000 -0.04538 -0.04546 3.09754 D105 3.14143 0.00001 0.00000 0.01986 0.01983 -3.12192 D106 -0.00065 0.00001 0.00000 0.01050 0.01048 0.00983 D107 0.00056 -0.00000 -0.00000 0.01894 0.01892 0.01948 D108 -3.14152 -0.00000 -0.00000 0.00958 0.00957 -3.13196 D109 -0.00001 -0.00000 -0.00000 0.01133 0.01136 0.01135 D110 -3.14117 -0.00000 0.00000 -0.00353 -0.00348 3.13853 D111 3.13991 0.00001 -0.00000 0.03410 0.03400 -3.10927 D112 -0.00125 0.00001 -0.00000 0.01924 0.01916 0.01791 D113 -0.00052 0.00000 0.00000 -0.00492 -0.00493 -0.00545 D114 -3.14149 -0.00000 0.00000 -0.00751 -0.00751 3.13418 D115 3.14156 0.00000 0.00000 0.00450 0.00448 -3.13714 D116 0.00059 -0.00000 0.00000 0.00192 0.00190 0.00250 D117 0.00006 0.00000 0.00000 0.00318 0.00316 0.00322 D118 3.14092 0.00001 0.00000 -0.00273 -0.00274 3.13818 D119 3.14122 0.00000 -0.00000 0.01802 0.01801 -3.12395 D120 -0.00110 0.00000 -0.00000 0.01211 0.01210 0.01100 D121 0.00020 -0.00000 -0.00000 -0.00636 -0.00636 -0.00615 D122 -3.14066 -0.00000 -0.00000 -0.00045 -0.00046 -3.14112 D123 3.14118 0.00000 -0.00000 -0.00378 -0.00378 3.13740 D124 0.00031 0.00000 -0.00000 0.00213 0.00212 0.00243 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 1.576996 0.001800 NO RMS Displacement 0.236443 0.001200 NO Predicted change in Energy=-1.792127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750711 -1.904134 2.447764 2 9 0 -3.568658 -1.221764 1.727920 3 9 0 -7.096050 -1.069311 -1.361383 4 8 0 -0.935516 0.322692 -1.309213 5 7 0 -2.100888 2.045862 0.779847 6 7 0 1.554578 -1.021726 0.176827 7 7 0 -1.788087 2.804618 -0.306700 8 7 0 -3.390762 3.811642 0.912780 9 7 0 8.720219 0.952281 -1.573859 10 6 0 -1.587961 -0.214047 -0.168622 11 6 0 -0.893773 -1.583586 0.159047 12 6 0 -1.423043 0.774300 1.017831 13 6 0 -3.083087 -0.451020 -0.478042 14 6 0 -0.834673 -2.498804 -1.077645 15 6 0 0.481497 -1.439055 0.770971 16 6 0 -3.993537 -0.935695 0.462457 17 6 0 -3.601604 -0.186238 -1.749940 18 6 0 2.660346 -1.016131 1.008763 19 6 0 -5.337840 -1.153181 0.202082 20 6 0 -4.943565 -0.388690 -2.065751 21 6 0 -3.059847 2.663623 1.489239 22 6 0 2.407381 -1.474045 2.279213 23 6 0 -5.782250 -0.868473 -1.076126 24 6 0 3.959862 -0.571599 0.472761 25 6 0 -2.589177 3.851073 -0.182379 26 6 0 4.979188 -0.074441 1.305808 27 6 0 4.206398 -0.639083 -0.908411 28 6 0 6.202332 0.313127 0.785658 29 6 0 5.427627 -0.249815 -1.439587 30 6 0 6.440262 0.227323 -0.595628 31 6 0 7.698889 0.629689 -1.138497 32 1 0 -1.514951 -2.074676 0.910991 33 1 0 -0.362644 0.981604 1.162269 34 1 0 -1.829490 0.358572 1.937297 35 1 0 -0.194620 -2.068359 -1.846708 36 1 0 -1.832681 -2.647211 -1.494969 37 1 0 -0.433376 -3.475034 -0.797900 38 1 0 -1.084685 1.285658 -1.322386 39 1 0 -2.926943 0.181951 -2.510715 40 1 0 -5.998297 -1.528702 0.971771 41 1 0 -5.326518 -0.178427 -3.055515 42 1 0 -3.475504 2.257987 2.398857 43 1 0 3.088932 -1.612330 3.101929 44 1 0 -2.593181 4.659295 -0.897951 45 1 0 4.823804 0.035551 2.372491 46 1 0 3.430209 -1.010232 -1.563097 47 1 0 6.972329 0.695779 1.444076 48 1 0 5.600248 -0.316000 -2.506847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431788 0.000000 3 F 8.762317 4.691432 0.000000 4 O 4.681559 4.306153 6.316057 0.000000 5 N 5.149373 3.705479 6.264249 2.948149 0.000000 6 N 2.565542 5.356626 8.786451 3.196301 4.810006 7 N 6.017053 4.849934 6.655385 2.809247 1.361668 8 N 7.223439 5.102086 6.536412 4.810224 2.190759 9 N 9.372599 12.909093 15.946358 9.679857 11.127992 10 C 3.895030 2.921562 5.700280 1.419409 2.503973 11 C 2.836425 3.122065 6.406593 2.406538 3.874973 12 C 3.734157 3.015321 6.422038 2.420075 1.460473 13 C 5.036854 2.386649 4.155291 2.429308 2.963347 14 C 3.910958 4.120279 6.428748 2.832778 5.070263 15 C 1.760798 4.167339 7.880537 3.072270 4.337446 16 C 5.233279 1.365193 3.601366 3.751513 3.545778 17 C 6.286058 3.628899 3.625183 2.749777 3.692457 18 C 2.550683 6.273752 10.040303 4.482821 5.665470 19 C 6.532800 2.337283 2.354307 4.882896 4.587543 20 C 7.422477 4.120233 2.364862 4.140395 4.701626 21 C 6.025241 3.925823 6.192881 4.221857 1.343305 22 C 1.719866 6.006713 10.184937 5.223028 5.912896 23 C 7.494663 3.589914 1.359330 4.996402 5.048803 24 C 3.996866 7.660075 11.218066 5.285822 6.608941 25 C 7.155062 5.508384 6.775850 4.056331 2.103114 26 C 4.746774 8.634824 12.406250 6.479180 7.409440 27 C 4.980566 8.230507 11.319700 5.246421 7.059816 28 C 6.115474 9.935592 13.541340 7.438914 8.482091 29 C 6.302525 9.587018 12.550704 6.390176 8.177686 30 C 6.795317 10.376762 13.619816 7.410830 8.840264 31 C 8.219411 11.772928 14.893841 8.641547 10.085694 32 H 2.742987 2.369080 6.109265 3.318498 4.164056 33 H 3.349559 3.931071 7.477556 2.621178 2.073737 34 H 3.469561 2.359238 6.376268 3.367537 2.064049 35 H 4.400353 4.987866 6.990234 2.560264 5.240178 36 H 4.771920 3.928425 5.496424 3.108011 5.222227 37 H 3.795276 4.613781 7.106071 3.864752 5.979145 38 H 5.268537 4.664938 6.456308 0.974541 2.455597 39 H 6.516395 4.510902 4.502008 2.330064 3.870960 40 H 6.918714 2.563029 2.619105 5.853401 5.291894 41 H 8.378357 5.201911 2.606722 4.752009 5.482896 42 H 5.931824 3.545067 6.190208 4.893536 2.134423 43 H 2.445478 6.809108 11.133279 6.276836 6.760819 44 H 8.090367 6.514108 7.301200 4.660807 3.144421 45 H 4.511999 8.510566 12.539756 6.841576 7.384391 46 H 4.905688 7.736903 10.528358 4.571728 6.739594 47 H 6.817292 10.717739 14.453561 8.381754 9.197129 48 H 7.112549 10.140142 12.770104 6.675213 8.699899 6 7 8 9 10 6 N 0.000000 7 N 5.103736 0.000000 8 N 6.954096 2.251620 0.000000 9 N 7.635969 10.745294 12.689963 0.000000 10 C 3.263010 3.028441 4.541552 10.468696 0.000000 11 C 2.512055 4.502560 5.992625 10.092691 1.570000 12 C 3.577600 2.451496 3.620553 10.470639 1.552965 13 C 4.718315 3.507928 4.494368 11.936838 1.545089 14 C 3.076358 5.443311 7.093456 10.171144 2.571746 15 C 1.295636 4.931648 6.525666 8.893438 2.581886 16 C 5.556128 4.409712 4.806594 13.013478 2.589562 17 C 5.567465 3.783781 4.808074 12.375562 2.560487 18 C 1.383789 6.009752 7.741609 6.875073 4.480813 19 C 6.893717 5.340766 5.380119 14.325360 3.883424 20 C 6.903314 4.821671 5.378256 13.738237 3.858714 21 C 6.049557 2.205142 1.326559 12.291510 3.632621 22 C 2.313416 6.526550 7.963924 7.783646 4.852036 23 C 7.444623 5.480597 5.619470 14.624790 4.340955 24 C 2.464870 6.711582 8.569603 5.401098 5.596210 25 C 6.406551 1.323732 1.357743 11.757620 4.186624 26 C 3.728257 7.528956 9.236459 4.831351 6.732079 27 C 2.890728 6.939379 8.991247 4.832167 5.856837 28 C 4.873821 8.440827 10.211915 3.509358 7.866208 29 C 4.267218 7.917040 9.989646 3.507738 7.129874 30 C 5.101639 8.627379 10.572212 2.584705 8.051678 31 C 6.496908 9.768568 11.718059 1.156166 9.375401 32 H 3.327117 5.036357 6.177978 10.958816 2.152402 33 H 2.942816 2.741011 4.152212 9.486076 2.168469 34 H 4.056648 3.319696 3.925672 11.134499 2.195706 35 H 2.872250 5.353192 7.239096 9.416637 2.862838 36 H 4.112252 5.580001 7.066941 11.150168 2.781972 37 H 3.304659 6.442868 8.047869 10.197623 3.516119 38 H 3.812790 1.957966 4.085896 9.813792 1.957951 39 H 5.362439 3.610132 5.010998 11.710145 2.726735 40 H 7.611496 6.175598 5.943231 15.141671 4.741294 41 H 7.649096 5.382846 5.951064 14.169849 4.723582 42 H 6.402785 3.235154 2.151617 12.892750 4.033078 43 H 3.355485 7.410365 8.729163 7.755747 5.875801 44 H 7.115691 2.106556 2.152532 11.924421 5.029101 45 H 4.077575 7.652641 9.157987 5.621042 6.901471 46 H 2.558410 6.585001 8.712410 5.642320 5.268824 47 H 5.823038 9.179178 10.834414 3.496977 8.758262 48 H 4.905874 8.316634 10.467547 3.494741 7.559633 11 12 13 14 15 11 C 0.000000 12 C 2.564617 0.000000 13 C 2.545916 2.548489 0.000000 14 C 1.539651 3.930701 3.099727 0.000000 15 C 1.512186 2.930384 3.904166 2.504547 0.000000 16 C 3.181251 3.136872 1.395840 3.846251 4.513810 17 C 3.595714 3.650933 1.398818 3.668221 4.959461 18 C 3.698078 4.458676 5.959611 4.332041 2.232217 19 C 4.465068 4.439174 2.457541 4.871028 5.854062 20 C 4.772664 4.822354 2.446647 4.723550 6.211405 21 C 4.949755 2.543796 3.683984 6.179882 5.467083 22 C 3.924884 4.617173 6.228505 4.778027 2.446435 23 C 5.092568 5.107450 2.795970 5.209270 6.555293 24 C 4.967928 5.575321 7.107862 5.394947 3.597281 25 C 5.703199 3.502414 4.340434 6.648362 6.190587 26 C 6.171243 6.464661 8.265846 6.734936 4.730480 27 C 5.295591 6.115444 7.304600 5.375835 4.163552 28 C 7.371897 7.642834 9.402120 7.803736 5.983169 29 C 6.655424 7.349788 8.567223 6.663734 5.546626 30 C 7.591903 8.045744 9.548202 7.783880 6.336504 31 C 8.967499 9.374449 10.856111 9.089161 7.747033 32 H 1.091995 2.852460 2.650420 2.144140 2.099863 33 H 2.805129 1.090084 3.484802 4.165725 2.593314 34 H 2.794587 1.087864 2.839157 4.271316 3.151578 35 H 2.178731 4.218449 3.582216 1.089224 2.775860 36 H 2.179131 4.264821 2.724135 1.091880 3.456811 37 H 2.169167 4.725797 4.033353 1.091935 2.728288 38 H 3.234757 2.419212 2.778953 3.800600 3.776126 39 H 3.791903 3.881137 2.134664 3.690221 5.001459 40 H 5.169110 5.122391 3.429549 5.639522 6.483524 41 H 5.653062 5.721621 3.427923 5.428885 7.068537 42 H 5.141961 2.884642 3.971053 6.456556 5.654732 43 H 4.952103 5.513383 7.229016 5.800807 3.501730 44 H 6.555821 4.486940 5.150888 7.373128 7.030563 45 H 6.341264 6.434590 8.419099 7.095404 4.857464 46 H 4.689492 5.779255 6.626696 4.543207 3.785058 47 H 8.289895 8.406552 10.301509 8.804188 6.865966 48 H 7.133447 7.933392 8.918217 6.943736 6.181177 16 17 18 19 20 16 C 0.000000 17 C 2.368544 0.000000 18 C 6.676757 6.892835 0.000000 19 C 1.386451 2.785657 8.039931 0.000000 20 C 2.755650 1.393408 8.225921 2.425482 0.000000 21 C 3.857609 4.348274 6.818508 4.627528 5.050046 22 C 6.675490 7.348497 1.373944 8.025327 8.607735 23 C 2.360350 2.382160 8.697471 1.382887 1.383091 24 C 7.961735 7.890796 1.474329 9.319805 9.260050 25 C 5.030029 4.447711 7.257133 5.722370 5.202483 26 C 9.053330 9.109340 2.520326 10.431824 10.484617 27 C 8.319026 7.866265 2.491585 9.622368 9.226264 28 C 10.277147 10.138825 3.789771 11.647583 11.526235 29 C 9.635690 9.034786 3.773526 10.927324 10.391005 30 C 10.551603 10.116448 4.290456 11.885530 11.494879 31 C 11.904886 11.346397 5.718948 13.226189 12.717254 32 H 2.764389 3.873096 4.308501 3.995771 4.843443 33 H 4.165232 4.509509 3.626703 5.498349 5.769113 34 H 2.921195 4.127096 4.786503 4.195818 5.126427 35 H 4.587694 3.893492 4.172736 5.611399 5.041998 36 H 3.380844 3.041461 5.395960 4.171120 3.886427 37 H 4.550987 4.664786 4.345267 5.517674 5.610238 38 H 4.072038 2.946890 4.975715 5.134322 4.271650 39 H 3.350598 1.081438 6.711179 3.867075 2.142519 40 H 2.151771 3.867048 8.673880 1.081499 3.411543 41 H 3.837502 2.163312 9.000561 3.400325 1.081895 42 H 3.770624 4.816913 7.092311 4.464323 5.393777 43 H 7.588545 8.386754 2.218217 8.923588 9.629290 44 H 5.925844 5.022150 7.965272 6.521357 5.689483 45 H 9.073977 9.382490 2.765202 10.458622 10.736828 46 H 7.695481 7.082391 2.684620 8.945109 8.411841 47 H 11.129937 11.080963 4.659756 12.510054 12.469302 48 H 10.061884 9.233841 4.636024 11.299599 10.553286 21 22 23 24 25 21 C 0.000000 22 C 6.901807 0.000000 23 C 5.144733 8.871024 0.000000 24 C 7.795910 2.547131 9.868938 0.000000 25 C 2.103776 7.705965 5.767895 7.929637 0.000000 26 C 8.494512 3.085547 11.050459 1.407181 8.654739 27 C 8.333961 3.754274 9.992689 1.404625 8.177313 28 C 9.581639 4.452679 12.185755 2.430908 9.526005 29 C 9.439457 4.944704 11.232817 2.432068 9.092139 30 C 10.026680 5.236745 12.280938 2.816401 9.738229 31 C 11.260208 6.641273 13.564273 4.244946 10.822928 32 H 5.017226 4.197317 4.859363 5.694283 6.120778 33 H 3.195466 3.866628 6.148604 4.644558 3.872903 34 H 2.650999 4.628873 5.119636 6.043731 4.155444 35 H 6.459854 4.913943 5.766726 4.987980 6.598755 36 H 6.214209 5.796455 4.351831 6.460161 6.672546 37 H 7.057794 4.641387 5.956679 5.417107 7.661474 38 H 3.702065 5.725557 5.173784 5.667399 3.185037 39 H 4.709139 7.358039 3.363660 7.543014 4.358634 40 H 5.145663 8.506927 2.162513 10.016486 6.472723 41 H 5.819779 9.484257 2.145189 9.941840 5.655512 42 H 1.079221 6.967834 5.212613 8.185419 3.160108 43 H 7.661073 1.077264 9.833990 2.958743 8.536766 44 H 3.146293 8.527476 6.384209 8.496087 1.079482 45 H 8.356965 2.850734 11.189218 2.173476 8.719969 46 H 8.058213 4.003079 9.226410 2.148871 7.859496 47 H 10.223454 5.122923 13.094945 3.409495 10.199197 48 H 9.992202 5.868717 11.485358 3.410903 9.478097 26 27 28 29 30 26 C 0.000000 27 C 2.412217 0.000000 28 C 1.384502 2.785736 0.000000 29 C 2.787301 1.387472 2.422558 0.000000 30 C 2.416869 2.416328 1.404252 1.401912 0.000000 31 C 3.723869 3.722931 2.458102 2.454142 1.428547 32 H 6.806663 6.172923 8.079218 7.553458 8.417512 33 H 5.447109 5.271668 6.609659 6.466319 7.066730 34 H 6.851597 6.747245 8.114093 8.027405 8.649956 35 H 6.378271 4.721460 7.315860 5.923049 7.131410 36 H 7.801605 6.391173 8.861506 7.646086 8.804166 37 H 6.729447 5.438964 7.803232 6.720502 7.809946 38 H 6.747431 5.645490 7.647894 6.691907 7.633681 39 H 8.782852 7.357039 9.707056 8.434013 9.561075 40 H 11.078430 10.414523 12.340272 11.747422 12.659309 41 H 11.191047 9.782573 12.161851 10.875107 12.028000 42 H 8.838371 8.851139 10.002270 10.014413 10.555234 43 H 3.027246 4.275368 4.331946 5.286900 5.318615 44 H 9.198130 8.620162 9.954133 9.419453 10.066622 45 H 1.083538 3.405971 2.120242 3.870139 3.385180 46 H 3.391998 1.081126 3.866858 2.140833 3.395284 47 H 2.141254 3.868647 1.082974 3.405256 2.159385 48 H 3.870452 2.145273 3.405714 1.083153 2.157215 31 32 33 34 35 31 C 0.000000 32 H 9.818800 0.000000 33 H 8.390809 3.275943 0.000000 34 H 10.016188 2.659499 1.772139 0.000000 35 H 8.371888 3.057485 4.287709 4.783460 0.000000 36 H 10.085433 2.493470 4.731830 4.562367 1.772578 37 H 9.115837 2.459901 4.869177 4.911921 1.770801 38 H 8.809954 4.057702 2.605245 3.469835 3.509496 39 H 10.723421 4.335223 4.550372 4.584802 3.601443 40 H 14.025861 4.516876 6.172399 4.676857 6.474389 41 H 13.190498 5.818675 6.616300 6.119293 5.600843 42 H 11.833482 4.982919 3.584439 2.555421 6.892480 43 H 6.652786 5.119543 4.733302 5.425099 5.956399 44 H 11.055420 7.055581 4.769194 5.207502 7.205176 45 H 4.576696 6.838776 5.409149 6.675333 6.885685 46 H 4.592521 5.631053 5.077476 6.464582 3.786747 47 H 2.683644 8.943910 7.345947 8.822074 8.356726 48 H 2.677872 8.087065 7.120552 8.683690 6.089913 36 37 38 39 40 36 H 0.000000 37 H 1.768968 0.000000 38 H 4.007087 4.833578 0.000000 39 H 3.198954 4.746067 2.454427 0.000000 40 H 4.968725 6.155346 6.109612 4.948460 0.000000 41 H 4.553801 6.317221 4.810450 2.486893 4.300415 42 H 6.474698 7.234730 4.528696 5.358614 4.768655 43 H 6.813569 5.575391 6.737357 8.420925 9.333933 44 H 7.370198 8.416773 3.719829 4.770641 7.306297 45 H 8.152499 7.072024 7.079910 9.161944 11.023918 46 H 5.512019 4.646296 5.070831 6.537023 9.777070 47 H 9.866193 8.790142 8.539130 10.672393 13.168467 48 H 7.855372 7.021724 6.975428 8.541719 12.169539 41 42 43 44 45 41 H 0.000000 42 H 6.254002 0.000000 43 H 10.525683 7.652809 0.000000 44 H 5.960685 4.172975 9.360488 0.000000 45 H 11.512518 8.591766 2.501474 9.332014 0.000000 46 H 8.921855 8.606231 4.716085 8.298626 4.304023 47 H 13.125250 10.607041 4.812132 10.615721 2.431874 48 H 10.941398 10.632997 6.280569 9.719794 4.953220 46 47 48 46 H 0.000000 47 H 4.949765 0.000000 48 H 2.466108 4.303033 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697919 0.0616900 0.0587613 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.3455301428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.90D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.001546 -0.012215 0.004551 Rot= 0.999953 -0.009588 -0.000774 0.001061 Ang= -1.11 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1649 1453. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2598 183. Error on total polarization charges = 0.02210 SCF Done: E(RB3LYP) = -1795.82471291 A.U. after 17 cycles NFock= 17 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000322262 -0.000230747 0.000244487 2 9 0.000522069 0.000284247 -0.000509129 3 9 0.001044909 0.000042267 0.000265462 4 8 0.000916847 -0.000045258 -0.000138416 5 7 0.000581893 -0.001069105 -0.001305049 6 7 0.001897866 0.001057765 -0.002737694 7 7 0.001100461 0.000167090 -0.000015512 8 7 -0.000890236 0.000711564 0.000494329 9 7 0.001415183 0.000582338 -0.000800223 10 6 -0.000387628 0.001115421 -0.001242146 11 6 -0.000233091 -0.001536905 0.000298776 12 6 -0.000396377 -0.000070987 0.000872747 13 6 0.000169341 -0.000339885 0.001089275 14 6 0.000000151 0.000241914 -0.000431474 15 6 -0.001789437 -0.000250557 0.001193473 16 6 -0.000843272 -0.000245800 0.000211664 17 6 -0.000287167 -0.000039565 -0.000421184 18 6 -0.002464926 -0.001101717 0.001024129 19 6 0.002095773 -0.000002040 0.000992914 20 6 0.001125433 0.000319091 0.000132123 21 6 -0.000789340 0.001176214 0.000548129 22 6 0.002522239 0.001393452 -0.000555566 23 6 -0.002637362 -0.000095467 -0.001160243 24 6 0.002279433 0.000907855 0.000835967 25 6 -0.000551363 -0.000825468 0.000754018 26 6 -0.001867403 -0.001126049 0.001440159 27 6 -0.000240020 -0.000287738 0.000402205 28 6 0.002450378 0.001163091 -0.000818243 29 6 -0.000658089 -0.000199979 -0.001487052 30 6 -0.000794211 -0.000076045 0.000732580 31 6 -0.001601923 -0.000767290 0.001372032 32 1 -0.000381041 0.000657855 -0.000381589 33 1 0.000135046 -0.000407366 -0.000181011 34 1 -0.000015585 0.000204668 0.000052155 35 1 0.000015779 -0.000051539 -0.000053950 36 1 0.000257234 -0.000101911 0.000152770 37 1 -0.000034709 0.000112110 0.000273061 38 1 -0.000301613 0.000060936 -0.000178270 39 1 -0.000226916 -0.000123059 0.000037102 40 1 -0.000387993 0.000001810 -0.000173921 41 1 -0.000227872 -0.000041297 -0.000131645 42 1 0.000261994 -0.000018012 -0.000190888 43 1 0.001439735 0.000661180 0.000322854 44 1 0.000258665 -0.000314704 -0.000063293 45 1 -0.001847476 -0.001340832 -0.000223359 46 1 -0.000329909 -0.000093013 -0.000494234 47 1 0.000042610 -0.000038152 -0.000188452 48 1 -0.000025815 -0.000020380 0.000140134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737694 RMS 0.000892038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004221690 RMS 0.000711126 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 22 23 DE= 6.07D-04 DEPred=-1.79D-05 R=-3.39D+01 Trust test=-3.39D+01 RLast= 9.00D-01 DXMaxT set to 1.57D-01 ITU= -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00014 0.00221 0.00298 0.00393 0.00624 Eigenvalues --- 0.00748 0.00890 0.01101 0.01347 0.01428 Eigenvalues --- 0.01527 0.01758 0.01777 0.01999 0.02042 Eigenvalues --- 0.02055 0.02097 0.02114 0.02138 0.02140 Eigenvalues --- 0.02154 0.02159 0.02165 0.02192 0.02195 Eigenvalues --- 0.02227 0.02238 0.02279 0.02284 0.02320 Eigenvalues --- 0.02361 0.02440 0.02465 0.02631 0.02953 Eigenvalues --- 0.03697 0.04382 0.04788 0.04958 0.05338 Eigenvalues --- 0.05519 0.05598 0.05746 0.05995 0.07633 Eigenvalues --- 0.07744 0.08426 0.09336 0.10758 0.12257 Eigenvalues --- 0.13258 0.14806 0.15685 0.15937 0.15990 Eigenvalues --- 0.16000 0.16004 0.16007 0.16011 0.16021 Eigenvalues --- 0.16032 0.16065 0.16187 0.16612 0.17430 Eigenvalues --- 0.17711 0.18056 0.19270 0.21276 0.21538 Eigenvalues --- 0.22112 0.22606 0.22973 0.23409 0.23823 Eigenvalues --- 0.24096 0.24546 0.24803 0.24921 0.24960 Eigenvalues --- 0.25057 0.25980 0.26058 0.26317 0.26446 Eigenvalues --- 0.27273 0.27670 0.28362 0.29012 0.30885 Eigenvalues --- 0.31687 0.31949 0.33742 0.34565 0.34571 Eigenvalues --- 0.34691 0.34898 0.34923 0.35299 0.35521 Eigenvalues --- 0.35603 0.35645 0.35684 0.35731 0.35790 Eigenvalues --- 0.35962 0.35972 0.36120 0.36292 0.37755 Eigenvalues --- 0.38261 0.39266 0.40999 0.41529 0.42351 Eigenvalues --- 0.42857 0.43300 0.43871 0.45093 0.45146 Eigenvalues --- 0.45847 0.46663 0.46848 0.47245 0.47555 Eigenvalues --- 0.47815 0.48116 0.48990 0.50675 0.51568 Eigenvalues --- 0.52337 0.54356 0.55526 0.56633 0.62351 Eigenvalues --- 0.64811 1.01649 1.36894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-1.50569532D-03. DidBck=T Rises=T En-DIIS coefs: 0.33631 0.66369 Iteration 1 RMS(Cart)= 0.12607624 RMS(Int)= 0.01548671 Iteration 2 RMS(Cart)= 0.06729418 RMS(Int)= 0.00213451 Iteration 3 RMS(Cart)= 0.00354565 RMS(Int)= 0.00004401 Iteration 4 RMS(Cart)= 0.00000839 RMS(Int)= 0.00004377 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32743 0.00116 0.00164 0.01247 0.01415 3.34157 R2 3.25008 0.00091 0.00178 0.00116 0.00290 3.25297 R3 2.57984 -0.00037 -0.00051 0.00115 0.00064 2.58048 R4 2.56876 -0.00107 -0.00242 -0.01545 -0.01787 2.55089 R5 2.68229 0.00054 -0.00025 -0.00346 -0.00371 2.67858 R6 1.84162 0.00011 0.00011 -0.00128 -0.00118 1.84044 R7 2.57318 -0.00060 -0.00052 -0.00419 -0.00470 2.56848 R8 2.75989 -0.00018 -0.00053 -0.00304 -0.00357 2.75632 R9 2.53848 0.00155 0.00213 0.00642 0.00856 2.54704 R10 2.44840 0.00206 0.00214 0.00053 0.00273 2.45112 R11 2.61498 -0.00002 -0.00067 0.00376 0.00310 2.61808 R12 2.50149 0.00031 0.00013 -0.00078 -0.00066 2.50083 R13 2.50683 -0.00020 -0.00019 -0.00366 -0.00386 2.50298 R14 2.56576 0.00032 0.00041 0.00230 0.00269 2.56845 R15 2.18484 0.00171 0.00098 0.00328 0.00425 2.18909 R16 2.96687 0.00032 0.00271 0.01239 0.01510 2.98197 R17 2.93468 0.00043 0.00099 0.00443 0.00541 2.94009 R18 2.91979 -0.00037 -0.00136 0.00249 0.00113 2.92093 R19 2.90952 -0.00006 -0.00059 0.00021 -0.00038 2.90914 R20 2.85762 0.00028 0.00025 0.00083 0.00107 2.85869 R21 2.06357 -0.00034 -0.00090 -0.00565 -0.00654 2.05703 R22 2.05996 0.00003 0.00016 -0.00012 0.00004 2.06000 R23 2.05577 -0.00003 -0.00032 -0.00193 -0.00225 2.05352 R24 2.63775 -0.00063 -0.00013 -0.00247 -0.00260 2.63515 R25 2.64338 0.00042 0.00035 0.00473 0.00508 2.64846 R26 2.05833 0.00003 -0.00005 0.00073 0.00068 2.05901 R27 2.06335 -0.00028 -0.00055 -0.00273 -0.00327 2.06008 R28 2.06346 -0.00004 0.00000 -0.00079 -0.00078 2.06267 R29 2.62001 -0.00075 -0.00148 -0.00546 -0.00695 2.61306 R30 2.63316 -0.00025 -0.00036 -0.00414 -0.00450 2.62866 R31 2.04362 -0.00021 -0.00025 -0.00137 -0.00162 2.04200 R32 2.59638 -0.00218 -0.00123 -0.00350 -0.00478 2.59159 R33 2.78608 -0.00176 -0.00038 0.00178 0.00140 2.78748 R34 2.61328 0.00118 0.00193 0.00629 0.00822 2.62150 R35 2.04374 0.00011 0.00026 0.00126 0.00152 2.04526 R36 2.61366 0.00048 0.00068 0.00425 0.00494 2.61861 R37 2.04449 0.00019 0.00038 0.00200 0.00238 2.04687 R38 2.03943 -0.00025 -0.00034 -0.00184 -0.00218 2.03725 R39 2.03573 0.00107 0.00098 0.00099 0.00197 2.03770 R40 2.65919 -0.00246 -0.00168 0.00040 -0.00128 2.65790 R41 2.65436 -0.00020 0.00009 0.00563 0.00571 2.66007 R42 2.03993 -0.00020 -0.00021 -0.00083 -0.00104 2.03889 R43 2.61633 0.00169 0.00119 0.00144 0.00262 2.61895 R44 2.04759 -0.00009 -0.00108 -0.00412 -0.00520 2.04239 R45 2.62194 -0.00038 -0.00029 -0.00346 -0.00374 2.61820 R46 2.04303 0.00057 0.00035 -0.00149 -0.00115 2.04189 R47 2.65365 -0.00000 0.00028 0.00339 0.00368 2.65733 R48 2.04652 -0.00010 -0.00029 -0.00122 -0.00151 2.04502 R49 2.64923 0.00120 0.00099 0.00328 0.00428 2.65351 R50 2.04686 -0.00014 -0.00033 -0.00074 -0.00107 2.04580 R51 2.69956 -0.00043 -0.00065 -0.00568 -0.00633 2.69324 A1 1.55869 0.00031 0.00030 -0.00035 -0.00014 1.55855 A2 1.89036 -0.00001 -0.00108 0.00030 -0.00077 1.88959 A3 2.10430 0.00024 0.00090 0.00603 0.00678 2.11108 A4 1.90618 -0.00005 -0.00017 -0.00032 -0.00059 1.90558 A5 2.27270 -0.00019 -0.00074 -0.00567 -0.00657 2.26613 A6 1.96864 -0.00180 -0.00193 -0.00152 -0.00343 1.96521 A7 1.79932 -0.00053 -0.00082 0.00229 0.00150 1.80082 A8 1.80120 -0.00098 -0.00152 0.00221 0.00066 1.80186 A9 1.86955 0.00023 0.00099 0.00208 0.00312 1.87267 A10 1.90122 0.00036 0.00047 0.00713 0.00758 1.90881 A11 1.91970 0.00027 0.00337 0.00975 0.01310 1.93280 A12 1.92704 -0.00065 -0.00297 -0.01351 -0.01652 1.91052 A13 1.91332 -0.00028 -0.00291 -0.00307 -0.00608 1.90725 A14 1.93197 0.00008 0.00108 -0.00208 -0.00117 1.93080 A15 1.94751 0.00070 0.00140 0.00767 0.00907 1.95658 A16 1.98581 -0.00026 -0.00195 -0.00236 -0.00430 1.98151 A17 1.85927 -0.00053 -0.00348 -0.01330 -0.01678 1.84249 A18 1.92510 -0.00046 -0.00136 -0.00594 -0.00729 1.91781 A19 1.88348 0.00006 0.00229 0.00559 0.00792 1.89139 A20 1.85634 0.00049 0.00339 0.00866 0.01202 1.86836 A21 1.96094 0.00065 0.00011 0.00060 0.00071 1.96166 A22 1.88337 0.00016 0.00170 0.00656 0.00826 1.89163 A23 1.87239 -0.00041 -0.00048 -0.00485 -0.00533 1.86706 A24 1.90241 -0.00050 -0.00294 -0.00405 -0.00699 1.89542 A25 1.94211 0.00000 0.00163 0.00188 0.00351 1.94563 A26 1.90089 0.00010 0.00005 0.00005 0.00011 1.90099 A27 2.15255 -0.00102 -0.00083 0.00447 0.00365 2.15620 A28 2.10802 0.00083 0.00081 -0.00063 0.00019 2.10821 A29 2.02261 0.00019 -0.00000 -0.00383 -0.00384 2.01877 A30 1.93347 0.00019 0.00058 0.00682 0.00739 1.94086 A31 1.93126 0.00013 0.00077 0.00216 0.00289 1.93415 A32 1.91747 -0.00049 -0.00216 -0.00947 -0.01163 1.90584 A33 1.89753 -0.00003 0.00097 0.00216 0.00308 1.90062 A34 1.89467 0.00013 0.00018 0.00056 0.00076 1.89543 A35 1.88843 0.00008 -0.00034 -0.00235 -0.00271 1.88572 A36 1.97702 -0.00024 -0.00000 -0.00225 -0.00233 1.97469 A37 2.09343 0.00120 0.00435 0.00845 0.01266 2.10609 A38 2.21237 -0.00095 -0.00452 -0.00679 -0.01144 2.20093 A39 2.08786 -0.00095 -0.00164 -0.00231 -0.00395 2.08391 A40 2.02971 0.00083 0.00174 -0.00032 0.00143 2.03114 A41 2.16562 0.00012 -0.00010 0.00263 0.00252 2.16814 A42 2.13599 -0.00005 0.00006 0.00192 0.00197 2.13796 A43 2.06332 0.00017 0.00097 0.00320 0.00417 2.06749 A44 2.08386 -0.00012 -0.00103 -0.00513 -0.00616 2.07770 A45 1.99045 0.00278 0.00344 0.00424 0.00758 1.99803 A46 2.07943 0.00145 0.00207 0.00761 0.00970 2.08914 A47 2.21298 -0.00422 -0.00531 -0.01168 -0.01697 2.19601 A48 2.04079 0.00023 0.00117 0.00462 0.00579 2.04658 A49 2.10940 0.00030 0.00205 0.00436 0.00641 2.11581 A50 2.13300 -0.00053 -0.00322 -0.00899 -0.01221 2.12079 A51 2.06261 0.00009 0.00067 0.00348 0.00415 2.06676 A52 2.11765 0.00014 0.00053 0.00173 0.00225 2.11991 A53 2.10292 -0.00023 -0.00120 -0.00521 -0.00641 2.09651 A54 1.92472 0.00040 0.00065 -0.00194 -0.00129 1.92343 A55 2.14981 -0.00039 -0.00161 -0.00546 -0.00708 2.14273 A56 2.20863 -0.00001 0.00097 0.00744 0.00839 2.21702 A57 1.92977 -0.00104 -0.00171 -0.00018 -0.00192 1.92785 A58 2.09726 0.00167 0.00267 -0.00326 -0.00043 2.09683 A59 2.25555 -0.00062 -0.00056 0.00300 0.00260 2.25815 A60 2.06479 0.00019 0.00039 0.00441 0.00479 2.06958 A61 2.07965 0.00038 0.00140 0.00439 0.00579 2.08544 A62 2.13874 -0.00057 -0.00179 -0.00880 -0.01058 2.12816 A63 2.12914 -0.00354 -0.00462 -0.00937 -0.01398 2.11516 A64 2.09175 0.00123 0.00156 0.00429 0.00586 2.09760 A65 2.06229 0.00230 0.00306 0.00508 0.00812 2.07042 A66 1.99334 0.00116 0.00185 -0.00216 -0.00033 1.99301 A67 2.13161 -0.00095 -0.00272 -0.00491 -0.00764 2.12397 A68 2.15824 -0.00021 0.00086 0.00708 0.00794 2.16618 A69 2.11349 -0.00071 -0.00057 -0.00143 -0.00199 2.11150 A70 2.11154 -0.00192 -0.00591 -0.00360 -0.00947 2.10207 A71 2.05796 0.00263 0.00661 0.00495 0.01160 2.06957 A72 2.11467 -0.00091 -0.00146 -0.00061 -0.00207 2.11260 A73 2.07822 0.00064 0.00051 0.00097 0.00148 2.07970 A74 2.09025 0.00027 0.00098 -0.00034 0.00063 2.09089 A75 2.09686 -0.00111 -0.00243 -0.00687 -0.00930 2.08756 A76 2.09282 0.00073 0.00231 0.00202 0.00434 2.09716 A77 2.09341 0.00038 0.00018 0.00486 0.00505 2.09846 A78 2.09531 -0.00077 -0.00147 -0.00671 -0.00817 2.08714 A79 2.09480 0.00037 0.00144 0.00251 0.00395 2.09875 A80 2.09307 0.00040 0.00003 0.00420 0.00422 2.09729 A81 2.08354 0.00120 0.00302 0.01059 0.01361 2.09715 A82 2.10119 -0.00101 -0.00268 -0.00725 -0.00993 2.09125 A83 2.09844 -0.00019 -0.00033 -0.00333 -0.00366 2.09478 A84 3.13831 0.00032 0.00241 -0.00723 -0.00482 3.13349 A85 3.14618 -0.00026 -0.00252 -0.01864 -0.02116 3.12502 D1 0.01057 0.00004 -0.00118 0.01751 0.01631 0.02688 D2 3.12486 -0.00009 -0.00668 -0.00438 -0.01126 3.11360 D3 0.00109 -0.00017 -0.00352 -0.01820 -0.02171 -0.02062 D4 -3.10636 -0.00022 -0.02425 -0.00575 -0.02987 -3.13622 D5 -2.75394 -0.00006 -0.01450 -0.02214 -0.03663 -2.79057 D6 -0.66941 -0.00052 -0.01722 -0.03314 -0.05039 -0.71980 D7 1.45094 -0.00001 -0.01346 -0.02508 -0.03852 1.41242 D8 3.14154 -0.00012 0.00096 0.01639 0.01753 -3.12412 D9 0.00168 -0.00028 -0.00316 -0.00817 -0.01134 -0.00966 D10 -1.00928 -0.00010 0.00249 -0.00190 0.00057 -1.00871 D11 1.08839 -0.00022 0.00003 -0.00221 -0.00220 1.08620 D12 3.13411 -0.00023 0.00070 -0.00130 -0.00062 3.13348 D13 2.13017 0.00010 0.00759 0.02848 0.03609 2.16625 D14 -2.05534 -0.00002 0.00513 0.02817 0.03332 -2.02202 D15 -0.00963 -0.00003 0.00580 0.02908 0.03489 0.02526 D16 -0.00483 0.00024 0.00273 0.01474 0.01748 0.01265 D17 -3.14015 0.00015 0.00188 0.00714 0.00902 -3.13113 D18 3.13872 0.00006 -0.00191 -0.01297 -0.01477 3.12395 D19 0.00340 -0.00003 -0.00277 -0.02057 -0.02323 -0.01983 D20 -0.01922 0.00013 0.00558 -0.01161 -0.00600 -0.02522 D21 -3.13129 0.00023 0.01131 0.01177 0.02289 -3.10839 D22 0.02041 -0.00023 -0.00850 -0.00279 -0.01135 0.00906 D23 3.13655 -0.00012 0.00668 0.00370 0.01057 -3.13607 D24 0.00199 0.00024 0.00266 -0.00089 0.00179 0.00378 D25 -3.14032 0.00007 0.00099 0.00922 0.01018 -3.13014 D26 0.00564 -0.00009 -0.00104 -0.01427 -0.01529 -0.00964 D27 3.14071 -0.00000 -0.00016 -0.00641 -0.00645 3.13425 D28 -0.00480 -0.00010 -0.00109 0.00942 0.00834 0.00354 D29 3.13752 0.00007 0.00061 -0.00086 -0.00028 3.13724 D30 -0.90835 0.00004 -0.00811 -0.03141 -0.03952 -0.94787 D31 1.28366 -0.00021 -0.01036 -0.03503 -0.04541 1.23826 D32 -2.95992 -0.00010 -0.00952 -0.03430 -0.04377 -3.00369 D33 -2.97619 -0.00016 -0.00761 -0.03374 -0.04134 -3.01753 D34 -0.78418 -0.00041 -0.00987 -0.03736 -0.04722 -0.83140 D35 1.25543 -0.00030 -0.00902 -0.03663 -0.04559 1.20984 D36 1.17407 0.00035 -0.00512 -0.02023 -0.02540 1.14867 D37 -2.91711 0.00010 -0.00737 -0.02385 -0.03128 -2.94838 D38 -0.87750 0.00021 -0.00653 -0.02312 -0.02964 -0.90714 D39 1.13382 0.00028 0.00374 0.03374 0.03748 1.17130 D40 -0.95279 0.00001 0.00351 0.02786 0.03138 -0.92141 D41 -3.04944 0.00021 0.00434 0.02925 0.03361 -3.01583 D42 -3.10097 0.00039 0.00350 0.03269 0.03616 -3.06481 D43 1.09560 0.00012 0.00327 0.02681 0.03006 1.12566 D44 -1.00104 0.00032 0.00411 0.02821 0.03229 -0.96875 D45 -0.97905 -0.00034 -0.00143 0.01834 0.01693 -0.96212 D46 -3.06566 -0.00062 -0.00166 0.01247 0.01083 -3.05483 D47 1.12088 -0.00042 -0.00082 0.01386 0.01305 1.13394 D48 -3.10737 -0.00015 0.00146 0.02343 0.02489 -3.08248 D49 0.03747 -0.00007 0.00551 0.01784 0.02333 0.06080 D50 1.12451 -0.00042 0.00001 0.01697 0.01697 1.14148 D51 -2.01384 -0.00034 0.00405 0.01137 0.01542 -1.99843 D52 -1.00548 0.00053 0.00496 0.03734 0.04232 -0.96316 D53 2.13936 0.00061 0.00900 0.03174 0.04076 2.18012 D54 1.14035 0.00007 -0.00652 -0.00166 -0.00818 1.13217 D55 -0.96550 -0.00010 -0.00864 -0.01033 -0.01900 -0.98450 D56 -3.04960 0.00004 -0.00732 -0.00275 -0.01010 -3.05969 D57 -1.08483 0.00023 -0.00395 0.00021 -0.00373 -1.08856 D58 3.09250 0.00006 -0.00607 -0.00846 -0.01454 3.07796 D59 1.00841 0.00019 -0.00475 -0.00088 -0.00564 1.00276 D60 -3.10591 -0.00014 -0.00857 -0.01011 -0.01864 -3.12455 D61 1.07142 -0.00031 -0.01069 -0.01878 -0.02946 1.04196 D62 -1.01267 -0.00018 -0.00937 -0.01120 -0.02056 -1.03323 D63 1.95266 -0.00032 -0.01865 -0.01764 -0.03631 1.91635 D64 -1.22024 -0.00045 -0.02482 -0.04262 -0.06747 -1.28771 D65 -2.12668 0.00005 -0.01940 -0.01404 -0.03343 -2.16012 D66 0.98360 -0.00008 -0.02557 -0.03902 -0.06459 0.91902 D67 -0.08866 0.00016 -0.01548 -0.00561 -0.02107 -0.10973 D68 3.02163 0.00003 -0.02166 -0.03059 -0.05222 2.96941 D69 0.00128 0.00006 0.00320 0.00333 0.00653 0.00781 D70 3.14081 0.00009 0.00417 0.00195 0.00612 -3.13625 D71 3.13977 -0.00002 -0.00065 0.00868 0.00802 -3.13539 D72 -0.00388 0.00002 0.00031 0.00730 0.00761 0.00374 D73 3.14071 -0.00006 -0.00320 0.00013 -0.00307 3.13765 D74 0.00689 -0.00002 -0.00241 0.00194 -0.00047 0.00642 D75 0.00213 0.00002 0.00056 -0.00508 -0.00452 -0.00239 D76 -3.13169 0.00005 0.00135 -0.00327 -0.00192 -3.13362 D77 -3.14092 -0.00000 0.00030 -0.00541 -0.00512 3.13715 D78 0.00051 0.00001 0.00065 -0.00245 -0.00179 -0.00128 D79 0.00267 -0.00004 -0.00064 -0.00407 -0.00471 -0.00204 D80 -3.13909 -0.00002 -0.00028 -0.00112 -0.00139 -3.14047 D81 0.00063 -0.00004 -0.00105 -0.00008 -0.00114 -0.00051 D82 -3.14126 0.00003 0.00056 0.00403 0.00459 -3.13667 D83 3.13437 -0.00007 -0.00184 -0.00187 -0.00371 3.13067 D84 -0.00752 -0.00000 -0.00023 0.00224 0.00202 -0.00550 D85 -0.01191 0.00024 0.00739 0.01602 0.02349 0.01158 D86 3.09157 0.00036 0.03054 0.00195 0.03253 3.12410 D87 -3.12574 0.00001 -0.00917 0.00857 -0.00049 -3.12623 D88 -0.02226 0.00012 0.01397 -0.00549 0.00855 -0.01371 D89 2.72757 0.00070 0.28473 0.02100 0.30571 3.03328 D90 -0.41423 0.00058 0.28535 0.01730 0.30265 -0.11158 D91 -0.44305 0.00096 0.30205 0.02871 0.33077 -0.11228 D92 2.69834 0.00083 0.30268 0.02502 0.32771 3.02605 D93 -3.13963 -0.00005 -0.00104 -0.00243 -0.00347 3.14008 D94 0.00042 0.00002 0.00011 -0.00170 -0.00160 -0.00118 D95 0.00213 -0.00007 -0.00140 -0.00543 -0.00681 -0.00469 D96 -3.14100 0.00000 -0.00025 -0.00470 -0.00494 3.13724 D97 3.13805 0.00009 0.00186 0.00441 0.00627 -3.13887 D98 -0.00199 0.00002 0.00070 0.00368 0.00438 0.00239 D99 -0.00324 0.00002 0.00026 0.00034 0.00062 -0.00263 D100 3.13990 -0.00005 -0.00089 -0.00039 -0.00127 3.13863 D101 3.11896 0.00013 0.01531 -0.00118 0.01414 3.13310 D102 -0.04425 0.00027 0.03079 -0.00580 0.02501 -0.01924 D103 -0.02244 0.00025 0.01470 0.00245 0.01715 -0.00528 D104 3.09754 0.00039 0.03017 -0.00217 0.02802 3.12556 D105 -3.12192 -0.00012 -0.01316 0.00082 -0.01231 -3.13423 D106 0.00983 0.00006 -0.00695 0.00309 -0.00384 0.00599 D107 0.01948 -0.00024 -0.01255 -0.00273 -0.01530 0.00418 D108 -3.13196 -0.00006 -0.00635 -0.00047 -0.00683 -3.13879 D109 0.01135 -0.00014 -0.00754 -0.00105 -0.00858 0.00277 D110 3.13853 -0.00002 0.00231 -0.00032 0.00197 3.14051 D111 -3.10927 -0.00023 -0.02257 0.00353 -0.01901 -3.12828 D112 0.01791 -0.00011 -0.01272 0.00426 -0.00845 0.00946 D113 -0.00545 0.00012 0.00327 0.00161 0.00487 -0.00058 D114 3.13418 0.00009 0.00498 0.00088 0.00585 3.14003 D115 -3.13714 -0.00006 -0.00297 -0.00068 -0.00365 -3.14079 D116 0.00250 -0.00009 -0.00126 -0.00141 -0.00267 -0.00018 D117 0.00322 -0.00002 -0.00210 -0.00019 -0.00228 0.00094 D118 3.13818 0.00008 0.00182 0.00090 0.00272 3.14090 D119 -3.12395 -0.00014 -0.01195 -0.00089 -0.01284 -3.13679 D120 0.01100 -0.00004 -0.00803 0.00020 -0.00784 0.00316 D121 -0.00615 0.00004 0.00422 -0.00008 0.00412 -0.00203 D122 -3.14112 -0.00006 0.00030 -0.00116 -0.00086 3.14121 D123 3.13740 0.00007 0.00251 0.00065 0.00315 3.14054 D124 0.00243 -0.00003 -0.00140 -0.00042 -0.00183 0.00059 Item Value Threshold Converged? Maximum Force 0.004222 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 1.123721 0.001800 NO RMS Displacement 0.175611 0.001200 NO Predicted change in Energy=-9.501280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.777066 -1.678148 2.543927 2 9 0 -3.612947 -1.127651 1.718681 3 9 0 -7.035942 -1.195058 -1.484757 4 8 0 -0.905421 0.361739 -1.278675 5 7 0 -2.205033 2.066768 0.788298 6 7 0 1.570679 -0.999111 0.194225 7 7 0 -1.917122 2.843070 -0.289588 8 7 0 -3.547105 3.792963 0.940725 9 7 0 8.767098 0.794669 -1.637615 10 6 0 -1.589295 -0.170339 -0.156911 11 6 0 -0.879566 -1.526954 0.225102 12 6 0 -1.480080 0.825134 1.033765 13 6 0 -3.070537 -0.448350 -0.500109 14 6 0 -0.797227 -2.494138 -0.969754 15 6 0 0.493702 -1.340305 0.831503 16 6 0 -4.002997 -0.910063 0.428259 17 6 0 -3.556561 -0.244592 -1.798755 18 6 0 2.683649 -0.950027 1.017813 19 6 0 -5.329350 -1.169106 0.135434 20 6 0 -4.880997 -0.487607 -2.147714 21 6 0 -3.174747 2.658368 1.513782 22 6 0 2.437119 -1.277983 2.326415 23 6 0 -5.746747 -0.949091 -1.169097 24 6 0 3.993316 -0.571148 0.454742 25 6 0 -2.748390 3.864184 -0.156688 26 6 0 5.115633 -0.385554 1.281908 27 6 0 4.141653 -0.391686 -0.933518 28 6 0 6.346461 -0.039344 0.747218 29 6 0 5.365491 -0.044345 -1.482296 30 6 0 6.476715 0.132689 -0.642326 31 6 0 7.740150 0.489542 -1.196925 32 1 0 -1.507492 -1.979771 0.990327 33 1 0 -0.428514 1.066181 1.190098 34 1 0 -1.883264 0.397764 1.947909 35 1 0 -0.162892 -2.092123 -1.759180 36 1 0 -1.788587 -2.689960 -1.378758 37 1 0 -0.376192 -3.443741 -0.634492 38 1 0 -1.101368 1.314249 -1.332039 39 1 0 -2.870267 0.105725 -2.556339 40 1 0 -6.012405 -1.525917 0.895371 41 1 0 -5.237742 -0.328589 -3.157995 42 1 0 -3.564404 2.232508 2.424299 43 1 0 3.120707 -1.332419 3.158572 44 1 0 -2.776951 4.669038 -0.874667 45 1 0 5.031438 -0.501282 2.353180 46 1 0 3.284449 -0.529517 -1.576733 47 1 0 7.201022 0.101132 1.396140 48 1 0 5.465394 0.089014 -2.551984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.500699 0.000000 3 F 8.803793 4.688651 0.000000 4 O 4.648031 4.305011 6.328457 0.000000 5 N 5.098975 3.612776 6.256514 2.978001 0.000000 6 N 2.571384 5.404670 8.771048 3.186286 4.899850 7 N 5.977362 4.761889 6.628516 2.856367 1.359181 8 N 7.155540 4.982167 6.552503 4.865956 2.191834 9 N 9.350974 12.970179 15.928541 9.688853 11.308887 10 C 3.894570 2.920523 5.699051 1.417444 2.505435 11 C 2.853812 3.140317 6.398025 2.414369 3.871549 12 C 3.693470 2.971800 6.425864 2.427416 1.458584 13 C 5.057925 2.382999 4.153497 2.439291 2.955488 14 C 3.935759 4.125924 6.393309 2.874574 5.086702 15 C 1.768284 4.206765 7.879194 3.050796 4.346629 16 C 5.283466 1.365530 3.597166 3.758469 3.496260 17 C 6.300341 3.627028 3.620507 2.768875 3.723152 18 C 2.548380 6.337972 10.039589 4.458252 5.749169 19 C 6.583942 2.335472 2.353326 4.890230 4.545160 20 C 7.445976 4.119055 2.363004 4.157141 4.722900 21 C 5.956794 3.816797 6.224865 4.268742 1.347836 22 C 1.721400 6.082371 10.211307 5.182464 5.924756 23 C 7.541765 3.595031 1.349875 5.016844 5.046835 24 C 3.991793 7.730619 11.215857 5.279454 6.744583 25 C 7.102085 5.402119 6.763342 4.113697 2.102127 26 C 4.699644 8.770951 12.488815 6.585448 7.736258 27 C 5.006801 8.228586 11.219977 5.114659 7.020617 28 C 6.077170 10.065682 13.616390 7.540218 8.807124 29 C 6.319290 9.593339 12.454705 6.287344 8.180784 30 C 6.776233 10.438587 13.603841 7.413052 9.008890 31 C 8.196182 11.832535 14.874596 8.646902 10.263304 32 H 2.779182 2.385277 6.107829 3.315649 4.111187 33 H 3.289015 3.902936 7.478378 2.611229 2.078133 34 H 3.426661 2.317594 6.392993 3.371694 2.057622 35 H 4.423983 4.992855 6.936775 2.608385 5.287377 36 H 4.795185 3.919595 5.457169 3.178501 5.243665 37 H 3.814404 4.623665 7.080380 3.895733 5.977851 38 H 5.244622 4.645190 6.445084 0.973918 2.506031 39 H 6.519046 4.510941 4.493681 2.357666 3.933805 40 H 6.988407 2.567850 2.611916 5.862679 5.235927 41 H 8.397092 5.201964 2.604615 4.772568 5.523431 42 H 5.844305 3.433791 6.251440 4.927675 2.133509 43 H 2.447441 6.888926 11.168566 6.226479 6.748050 44 H 8.037698 6.405150 7.273158 4.713668 3.140756 45 H 4.418266 8.690243 12.681985 7.012950 7.836469 46 H 4.958444 7.667567 10.342237 4.293971 6.516785 47 H 6.763908 10.888336 14.583237 8.540314 9.628450 48 H 7.146439 10.106192 12.612343 6.502536 8.596769 6 7 8 9 10 6 N 0.000000 7 N 5.211638 0.000000 8 N 7.050740 2.252290 0.000000 9 N 7.639485 10.962010 12.933568 0.000000 10 C 3.285664 3.034091 4.554733 10.506121 0.000000 11 C 2.506646 4.520900 5.994113 10.095433 1.577990 12 C 3.652373 2.452414 3.617908 10.589705 1.555829 13 C 4.725073 3.494014 4.504648 11.956948 1.545689 14 C 3.032644 5.495687 7.123159 10.136005 2.586141 15 C 1.297079 4.956767 6.533796 8.894027 2.585471 16 C 5.579298 4.353411 4.752780 13.047960 2.591443 17 C 5.552464 3.807756 4.879211 12.368452 2.563456 18 C 1.385428 6.104422 7.830976 6.863206 4.499549 19 C 6.902373 5.284080 5.333575 14.342592 3.882141 20 C 6.882618 4.830175 5.444355 13.717686 3.859956 21 C 6.134937 2.206327 1.324519 12.490490 3.647802 22 C 2.318345 6.541097 7.965272 7.751003 4.858579 23 C 7.443512 5.460774 5.637096 14.625727 4.349182 24 C 2.473903 6.866162 8.725800 5.388172 5.630303 25 C 6.513764 1.323383 1.359167 12.009226 4.197723 26 C 3.758485 7.896407 9.623899 4.821798 6.860946 27 C 2.872399 6.898336 8.952154 4.826793 5.787562 28 C 4.902555 8.813062 10.611628 3.498927 7.988168 29 C 4.257100 7.924403 10.001516 3.506992 7.081071 30 C 5.103919 8.827632 10.787985 2.583538 8.086283 31 C 6.497212 9.981245 11.953420 1.158417 9.410399 32 H 3.327252 5.006572 6.122657 10.962243 2.144035 33 H 3.042033 2.750046 4.150076 9.624394 2.165831 34 H 4.117813 3.314673 3.912820 11.244719 2.199869 35 H 2.831206 5.439958 7.305930 9.385790 2.880129 36 H 4.076507 5.640677 7.106383 11.118998 2.807333 37 H 3.233155 6.482084 8.056418 10.127691 3.523473 38 H 3.849798 2.022240 4.158258 9.886857 1.955249 39 H 5.339313 3.679633 5.126723 11.693885 2.733927 40 H 7.633628 6.104385 5.862614 15.173491 4.744343 41 H 7.618502 5.414213 6.053508 14.131836 4.726809 42 H 6.464183 3.232879 2.153209 13.062635 4.041952 43 H 3.361702 7.396231 8.697591 7.707765 5.875965 44 H 7.223041 2.101377 2.157844 12.200733 5.034409 45 H 4.109231 8.151772 9.696750 5.617925 7.088313 46 H 2.508749 6.331463 8.467087 5.640622 5.089035 47 H 5.861390 9.669562 11.373620 3.483856 8.930584 48 H 4.888199 8.197853 10.351009 3.497895 7.454681 11 12 13 14 15 11 C 0.000000 12 C 2.558685 0.000000 13 C 2.547483 2.550310 0.000000 14 C 1.539450 3.936743 3.094148 0.000000 15 C 1.512755 2.936980 3.908014 2.498471 0.000000 16 C 3.190242 3.121323 1.394463 3.839361 4.535198 17 C 3.592597 3.671411 1.401506 3.655356 4.952119 18 C 3.695638 4.526378 5.972137 4.295486 2.232240 19 C 4.465050 4.427287 2.454718 4.849463 5.867007 20 C 4.766754 4.838526 2.448246 4.700099 6.204049 21 C 4.944236 2.542255 3.703824 6.194261 5.469224 22 C 3.934197 4.630172 6.245943 4.775433 2.452654 23 C 5.095799 5.119074 2.803639 5.188898 6.564957 24 C 4.971045 5.678287 7.129154 5.355034 3.602894 25 C 5.718622 3.501659 4.338164 6.700475 6.210828 26 C 6.193711 6.710498 8.378121 6.669185 4.740955 27 C 5.276730 6.079041 7.225423 5.367882 4.162057 28 C 7.396016 7.879351 9.508047 7.746372 5.996197 29 C 6.641843 7.344958 8.502616 6.651562 5.546846 30 C 7.590898 8.160843 9.565974 7.740650 6.335482 31 C 8.965932 9.492168 10.873645 9.046589 7.744279 32 H 1.088532 2.805375 2.647595 2.147317 2.106874 33 H 2.803393 1.090107 3.482942 4.180524 2.601970 34 H 2.771283 1.086674 2.849266 4.249156 3.149161 35 H 2.184127 4.248048 3.569544 1.089582 2.776326 36 H 2.179740 4.274498 2.727679 1.090149 3.451908 37 H 2.160176 4.714334 4.031119 1.091520 2.707453 38 H 3.247509 2.445340 2.770648 3.837650 3.777806 39 H 3.790111 3.916506 2.138970 3.684296 4.988463 40 H 5.176417 5.107696 3.429738 5.622653 6.509068 41 H 5.645806 5.746473 3.431542 5.403349 7.056141 42 H 5.116481 2.873794 3.997883 6.443450 5.636507 43 H 4.964401 5.507911 7.245621 5.808862 3.509482 44 H 6.572661 4.483256 5.139470 7.432324 7.051269 45 H 6.365587 6.774962 8.589881 6.999050 4.859064 46 H 4.645483 5.599154 6.446049 4.570365 3.774287 47 H 8.325737 8.718774 10.459570 8.735265 6.883653 48 H 7.112108 7.851056 8.795514 6.956763 6.181315 16 17 18 19 20 16 C 0.000000 17 C 2.366802 0.000000 18 C 6.712705 6.882654 0.000000 19 C 1.382773 2.781833 8.064413 0.000000 20 C 2.754085 1.391027 8.213298 2.424505 0.000000 21 C 3.820740 4.421070 6.898356 4.603445 5.120058 22 C 6.724095 7.349090 1.371413 8.070334 8.613788 23 C 2.365107 2.385310 8.709430 1.387238 1.385706 24 C 8.003536 7.885781 1.475068 9.347279 9.248415 25 C 4.970879 4.497951 7.352763 5.663983 5.239301 26 C 9.173508 9.204201 2.510562 10.536889 10.569074 27 C 8.273964 7.748082 2.499042 9.562790 9.104487 28 C 10.390917 10.227118 3.784013 11.746285 11.603334 29 C 9.600430 8.929908 3.776650 10.874823 10.277635 30 C 10.585739 10.106746 4.279683 11.903057 11.473822 31 C 11.937404 11.336527 5.704877 13.241531 12.694572 32 H 2.772678 3.871500 4.315876 3.999328 4.842973 33 H 4.154861 4.520625 3.712188 5.488808 5.777529 34 H 2.917708 4.153317 4.851630 4.197101 5.152127 35 H 4.574774 3.864185 4.137495 5.579768 4.998594 36 H 3.367039 3.046630 5.363937 4.140384 3.873584 37 H 4.550019 4.658842 4.279176 5.504592 5.596591 38 H 4.057791 2.945468 4.997509 5.118238 4.265865 39 H 3.350034 1.080581 6.688435 3.862374 2.135896 40 H 2.152949 3.864101 8.715962 1.082304 3.408597 41 H 3.837177 2.163552 8.976191 3.400226 1.083154 42 H 3.748639 4.895945 7.151566 4.463734 5.480487 43 H 7.640691 8.387155 2.218128 8.976052 9.638342 44 H 5.858940 5.060187 8.060616 6.451277 5.713024 45 H 9.246267 9.542442 2.738008 10.616512 10.886441 46 H 7.567805 6.850540 2.696194 8.805574 8.185492 47 H 11.291118 11.227309 4.653463 12.657532 12.604788 48 H 9.976494 9.059488 4.643400 11.195159 10.370329 21 22 23 24 25 21 C 0.000000 22 C 6.902773 0.000000 23 C 5.179457 8.905192 0.000000 24 C 7.932999 2.534665 9.881727 0.000000 25 C 2.103864 7.713442 5.760445 8.092998 0.000000 26 C 8.834571 3.010293 11.149722 1.406501 9.053877 27 C 8.295892 3.783930 9.906899 1.407649 8.135637 28 C 9.925657 4.394433 12.277849 2.430154 9.938354 29 C 9.445465 4.960193 11.153408 2.431564 9.103235 30 C 10.206791 5.207855 12.282540 2.804677 9.963055 31 C 11.453677 6.607588 13.563438 4.229874 11.067058 32 H 4.956417 4.223457 4.867926 5.703504 6.083361 33 H 3.190866 3.872748 6.157168 4.772230 3.876142 34 H 2.639455 4.649419 5.143564 6.140239 4.146545 35 H 6.507742 4.910699 5.730110 4.948624 6.688077 36 H 6.236412 5.794703 4.329159 6.425067 6.735836 37 H 7.048597 4.623008 5.945750 5.341425 7.698142 38 H 3.768853 5.711815 5.169991 5.718663 3.255196 39 H 4.813998 7.343315 3.363216 7.525526 4.460851 40 H 5.093424 8.573436 2.159937 10.060825 6.388569 41 H 5.916363 9.480696 2.144721 9.915803 5.725737 42 H 1.078068 6.953517 5.272351 8.298119 3.160655 43 H 7.633116 1.078305 9.874584 2.941374 8.511283 44 H 3.147336 8.532321 6.361584 8.663914 1.078934 45 H 8.833429 2.708223 11.347963 2.164866 9.267279 46 H 7.838055 4.063587 9.050122 2.152003 7.597123 47 H 10.686902 5.046002 13.241153 3.409921 10.750006 48 H 9.888583 5.902365 11.344697 3.412217 9.351770 26 27 28 29 30 26 C 0.000000 27 C 2.420081 0.000000 28 C 1.385890 2.794673 0.000000 29 C 2.796369 1.385490 2.435788 0.000000 30 C 2.413254 2.410867 1.406198 1.404176 0.000000 31 C 3.714633 3.714179 2.449854 2.450608 1.425199 32 H 6.818528 6.175437 8.093758 7.556297 8.418765 33 H 5.731801 5.246099 6.878853 6.476531 7.204955 34 H 7.074016 6.724989 8.328330 8.031576 8.756074 35 H 6.326406 4.701309 7.271011 5.901955 7.090947 36 H 7.749689 6.375582 8.816152 7.628292 8.764982 37 H 6.571548 5.460346 7.661142 6.726187 7.730023 38 H 6.955081 5.527956 7.850202 6.609736 7.700593 39 H 8.874012 7.214429 9.791966 8.306852 9.540977 40 H 11.192992 10.379605 12.448831 11.717716 12.692266 41 H 11.265361 9.639778 12.228169 10.738590 11.990408 42 H 9.137962 8.805943 10.305297 10.009424 10.706890 43 H 2.897957 4.321171 4.229913 5.313742 5.277894 44 H 9.617308 8.572133 10.394037 9.427860 10.308385 45 H 1.080789 3.406775 2.126448 3.877017 3.385823 46 H 3.397910 1.080519 3.875169 2.138936 3.391490 47 H 2.144471 3.876843 1.082177 3.416977 2.163552 48 H 3.878953 2.145412 3.417234 1.082588 2.161360 31 32 33 34 35 31 C 0.000000 32 H 9.818373 0.000000 33 H 8.529799 3.237579 0.000000 34 H 10.124648 2.590529 1.771258 0.000000 35 H 8.333018 3.062737 4.329397 4.785574 0.000000 36 H 10.046847 2.489166 4.749465 4.539792 1.773419 37 H 9.036706 2.462333 4.865312 4.867979 1.771240 38 H 8.880925 4.050788 2.622106 3.494189 3.559010 39 H 10.704030 4.334200 4.573884 4.620358 3.577133 40 H 14.056050 4.528713 6.163251 4.675274 6.448568 41 H 13.150696 5.818054 6.631739 6.152266 5.551652 42 H 11.997672 4.902087 3.566142 2.533666 6.911889 43 H 6.605237 5.151754 4.714355 5.431294 5.961833 44 H 11.321725 7.021138 4.770638 5.197056 7.302668 45 H 4.574068 6.841118 5.798343 6.984671 6.813467 46 H 4.586503 5.626342 4.897724 6.323623 3.789351 47 H 2.676847 8.962870 7.693087 9.105859 8.306240 48 H 2.677895 8.090054 7.049553 8.622478 6.087980 36 37 38 39 40 36 H 0.000000 37 H 1.765496 0.000000 38 H 4.063021 4.863221 0.000000 39 H 3.220650 4.744746 2.467477 0.000000 40 H 4.936324 6.146985 6.094767 4.944653 0.000000 41 H 4.542954 6.301342 4.810678 2.481040 4.296915 42 H 6.468961 7.193101 4.584738 5.460017 4.738785 43 H 6.821396 5.574345 6.707932 8.403585 9.411336 44 H 7.442165 8.463954 3.777748 4.864211 7.209623 45 H 8.076535 6.843005 7.381619 9.322488 11.186669 46 H 5.517463 4.772925 4.763899 6.264478 9.671380 47 H 9.813425 8.608354 8.822940 10.819102 13.322638 48 H 7.856169 7.090928 6.790569 8.335679 12.092648 41 42 43 44 45 41 H 0.000000 42 H 6.365634 0.000000 43 H 10.524750 7.611738 0.000000 44 H 6.020411 4.176115 9.330963 0.000000 45 H 11.655854 9.020375 2.233907 9.905662 0.000000 46 H 8.669977 8.399037 4.805682 8.016137 4.300812 47 H 13.253213 11.022443 4.670140 11.206350 2.446613 48 H 10.728409 10.530679 6.334705 9.577383 4.959577 46 47 48 46 H 0.000000 47 H 4.957342 0.000000 48 H 2.467836 4.312799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705962 0.0607515 0.0585403 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3069.0079414223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.83D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.001614 0.014991 -0.006837 Rot= 0.999976 0.006907 0.000620 -0.000349 Ang= 0.80 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42887883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2560 2117. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1652 1447. Error on total polarization charges = 0.02221 SCF Done: E(RB3LYP) = -1795.82490752 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001373373 0.001549828 -0.001554064 2 9 0.000054164 -0.000595572 -0.000064585 3 9 -0.003912329 -0.000685900 -0.000855082 4 8 -0.000901645 0.000792808 -0.000126347 5 7 -0.000178872 0.001946138 0.002243862 6 7 0.001673840 0.000694053 0.001062342 7 7 0.001281647 -0.000895103 -0.001556583 8 7 -0.000068661 0.002627087 0.000426802 9 7 -0.002492659 -0.001367692 0.000725543 10 6 -0.000029773 -0.002530611 0.003204655 11 6 0.000024257 0.002952174 -0.002109115 12 6 0.000286936 -0.000077396 -0.001870187 13 6 0.000484167 0.001396296 -0.003010109 14 6 -0.000036814 0.000111571 0.000797319 15 6 0.000713388 -0.001725632 0.001305225 16 6 0.001732227 -0.000016896 0.001436506 17 6 0.001676157 -0.000317676 0.001412860 18 6 0.000190643 0.001367113 -0.001359680 19 6 -0.003729125 -0.000283517 -0.002071576 20 6 -0.002805814 -0.000850995 -0.000275454 21 6 0.001263257 -0.002008849 -0.002572991 22 6 -0.000984841 -0.001755884 0.000699555 23 6 0.006575969 0.001040643 0.002130139 24 6 -0.000312525 -0.000065029 -0.001193810 25 6 -0.000798049 -0.002031418 0.000420473 26 6 -0.000046052 0.000546179 -0.002040059 27 6 -0.001293094 -0.000458212 0.002720634 28 6 -0.002159481 -0.000352171 -0.002046361 29 6 0.001068075 -0.000074660 0.002259954 30 6 0.000140972 -0.000594736 0.000244365 31 6 0.004432090 0.002486714 -0.001319596 32 1 -0.000522739 -0.001465577 0.001283344 33 1 0.000108834 0.000385476 -0.000042482 34 1 0.000060635 -0.000476504 0.000223334 35 1 -0.000131786 0.000283951 0.000424371 36 1 -0.000761020 0.000107341 -0.000338747 37 1 0.000300896 -0.000423917 -0.000430636 38 1 -0.000302575 -0.000149152 0.000253705 39 1 0.000705899 0.000225217 -0.000063458 40 1 0.000570708 0.000069728 0.000100724 41 1 0.000425075 0.000097632 0.000414221 42 1 -0.000641612 0.000203822 0.000489684 43 1 0.000137291 0.000014046 -0.000335056 44 1 -0.000316700 0.000522881 0.000329934 45 1 -0.000066297 -0.000270854 0.001044399 46 1 -0.000776505 -0.000140214 -0.000207206 47 1 0.000421256 0.000136733 -0.000203268 48 1 0.000313953 0.000056736 -0.000007500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006575969 RMS 0.001419150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004061460 RMS 0.000791989 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 23 24 DE= -1.95D-04 DEPred=-9.50D-04 R= 2.05D-01 Trust test= 2.05D-01 RLast= 6.86D-01 DXMaxT set to 1.57D-01 ITU= 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00028 0.00244 0.00349 0.00424 0.00649 Eigenvalues --- 0.00751 0.00837 0.01191 0.01328 0.01506 Eigenvalues --- 0.01526 0.01769 0.01795 0.02020 0.02049 Eigenvalues --- 0.02082 0.02108 0.02118 0.02133 0.02142 Eigenvalues --- 0.02151 0.02156 0.02167 0.02192 0.02201 Eigenvalues --- 0.02229 0.02241 0.02280 0.02283 0.02319 Eigenvalues --- 0.02355 0.02438 0.02468 0.02699 0.03453 Eigenvalues --- 0.03539 0.04721 0.04773 0.05276 0.05400 Eigenvalues --- 0.05575 0.05638 0.06014 0.06289 0.07585 Eigenvalues --- 0.07700 0.08304 0.09049 0.10576 0.12337 Eigenvalues --- 0.12870 0.14814 0.15810 0.15905 0.15994 Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16019 Eigenvalues --- 0.16038 0.16066 0.16261 0.16672 0.17410 Eigenvalues --- 0.17820 0.18575 0.19073 0.20469 0.21795 Eigenvalues --- 0.22008 0.22576 0.22599 0.23684 0.23739 Eigenvalues --- 0.24191 0.24449 0.24837 0.24941 0.24976 Eigenvalues --- 0.25058 0.25902 0.26002 0.26207 0.26539 Eigenvalues --- 0.27240 0.27962 0.28704 0.29435 0.30446 Eigenvalues --- 0.31001 0.31725 0.33830 0.34550 0.34589 Eigenvalues --- 0.34689 0.34877 0.34955 0.35273 0.35469 Eigenvalues --- 0.35613 0.35650 0.35679 0.35728 0.35790 Eigenvalues --- 0.35951 0.35993 0.36127 0.36331 0.37724 Eigenvalues --- 0.38137 0.39225 0.40613 0.41434 0.42380 Eigenvalues --- 0.42844 0.43205 0.43767 0.44940 0.45253 Eigenvalues --- 0.45378 0.46495 0.46755 0.47167 0.47553 Eigenvalues --- 0.47822 0.48097 0.49014 0.50627 0.51584 Eigenvalues --- 0.52164 0.54296 0.55616 0.56533 0.62303 Eigenvalues --- 0.64744 0.92060 1.35386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-1.49968505D-03. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30608 0.34762 0.34630 Iteration 1 RMS(Cart)= 0.05812359 RMS(Int)= 0.00045459 Iteration 2 RMS(Cart)= 0.00127005 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34157 -0.00201 -0.00896 0.00000 -0.00896 3.33262 R2 3.25297 0.00021 -0.00108 0.00000 -0.00108 3.25189 R3 2.58048 0.00005 -0.00071 0.00000 -0.00071 2.57977 R4 2.55089 0.00406 0.01114 0.00000 0.01114 2.56203 R5 2.67858 -0.00044 0.00245 0.00000 0.00245 2.68103 R6 1.84044 -0.00010 0.00087 0.00000 0.00087 1.84131 R7 2.56848 0.00040 0.00299 0.00000 0.00298 2.57146 R8 2.75632 0.00008 0.00220 0.00000 0.00220 2.75853 R9 2.54704 -0.00121 -0.00483 0.00000 -0.00483 2.54221 R10 2.45112 0.00003 -0.00077 0.00000 -0.00077 2.45035 R11 2.61808 -0.00191 -0.00250 0.00000 -0.00250 2.61558 R12 2.50083 0.00051 0.00052 0.00000 0.00052 2.50136 R13 2.50298 0.00082 0.00258 0.00000 0.00258 2.50556 R14 2.56845 -0.00046 -0.00165 0.00000 -0.00165 2.56681 R15 2.18909 -0.00285 -0.00244 0.00000 -0.00244 2.18665 R16 2.98197 -0.00221 -0.00907 0.00000 -0.00907 2.97290 R17 2.94009 -0.00128 -0.00324 0.00000 -0.00324 2.93685 R18 2.92093 -0.00153 -0.00150 0.00000 -0.00150 2.91943 R19 2.90914 -0.00044 -0.00004 0.00000 -0.00004 2.90910 R20 2.85869 -0.00044 -0.00062 0.00000 -0.00062 2.85808 R21 2.05703 0.00181 0.00407 0.00000 0.00407 2.06110 R22 2.06000 0.00018 0.00005 0.00000 0.00005 2.06006 R23 2.05352 0.00035 0.00139 0.00000 0.00139 2.05491 R24 2.63515 0.00068 0.00174 0.00000 0.00174 2.63689 R25 2.64846 -0.00175 -0.00334 0.00000 -0.00334 2.64512 R26 2.05901 -0.00028 -0.00050 0.00000 -0.00050 2.05852 R27 2.06008 0.00080 0.00199 0.00000 0.00199 2.06207 R28 2.06267 0.00035 0.00054 0.00000 0.00054 2.06322 R29 2.61306 0.00172 0.00405 0.00000 0.00405 2.61711 R30 2.62866 0.00125 0.00294 0.00000 0.00294 2.63160 R31 2.04200 0.00057 0.00100 0.00000 0.00100 2.04300 R32 2.59159 0.00100 0.00268 0.00000 0.00267 2.59427 R33 2.78748 -0.00071 -0.00117 0.00000 -0.00117 2.78631 R34 2.62150 -0.00175 -0.00470 0.00000 -0.00470 2.61680 R35 2.04526 -0.00031 -0.00092 0.00000 -0.00092 2.04434 R36 2.61861 -0.00089 -0.00307 0.00000 -0.00308 2.61553 R37 2.04687 -0.00051 -0.00145 0.00000 -0.00145 2.04541 R38 2.03725 0.00056 0.00134 0.00000 0.00134 2.03859 R39 2.03770 -0.00017 -0.00085 0.00000 -0.00085 2.03685 R40 2.65790 -0.00084 0.00001 0.00000 0.00002 2.65792 R41 2.66007 -0.00263 -0.00392 0.00000 -0.00392 2.65616 R42 2.03889 0.00018 0.00061 0.00000 0.00061 2.03950 R43 2.61895 0.00020 -0.00120 0.00000 -0.00120 2.61775 R44 2.04239 0.00107 0.00304 0.00000 0.00304 2.04544 R45 2.61820 0.00153 0.00245 0.00000 0.00245 2.62064 R46 2.04189 0.00076 0.00098 0.00000 0.00098 2.04286 R47 2.65733 -0.00163 -0.00240 0.00000 -0.00241 2.65492 R48 2.04502 0.00023 0.00089 0.00000 0.00089 2.04591 R49 2.65351 -0.00104 -0.00245 0.00000 -0.00246 2.65105 R50 2.04580 0.00004 0.00057 0.00000 0.00057 2.04636 R51 2.69324 0.00223 0.00405 0.00000 0.00405 2.69729 A1 1.55855 -0.00032 0.00025 0.00000 0.00026 1.55881 A2 1.88959 -0.00072 -0.00003 0.00000 -0.00003 1.88956 A3 2.11108 -0.00184 -0.00423 0.00000 -0.00420 2.10688 A4 1.90558 0.00042 0.00033 0.00000 0.00035 1.90593 A5 2.26613 0.00142 0.00417 0.00000 0.00420 2.27033 A6 1.96521 0.00032 0.00137 0.00000 0.00137 1.96658 A7 1.80082 -0.00097 -0.00147 0.00000 -0.00147 1.79935 A8 1.80186 -0.00094 -0.00125 0.00000 -0.00124 1.80062 A9 1.87267 0.00074 -0.00165 0.00000 -0.00166 1.87101 A10 1.90881 -0.00146 -0.00502 0.00000 -0.00502 1.90379 A11 1.93280 -0.00055 -0.00733 0.00000 -0.00733 1.92547 A12 1.91052 0.00099 0.00992 0.00000 0.00992 1.92045 A13 1.90725 -0.00094 0.00270 0.00000 0.00271 1.90996 A14 1.93080 0.00122 0.00137 0.00000 0.00140 1.93220 A15 1.95658 -0.00114 -0.00556 0.00000 -0.00556 1.95102 A16 1.98151 -0.00010 0.00197 0.00000 0.00197 1.98348 A17 1.84249 0.00084 0.00983 0.00000 0.00983 1.85232 A18 1.91781 0.00108 0.00435 0.00000 0.00435 1.92216 A19 1.89139 -0.00017 -0.00430 0.00000 -0.00431 1.88708 A20 1.86836 -0.00052 -0.00657 0.00000 -0.00657 1.86179 A21 1.96166 -0.00161 -0.00044 0.00000 -0.00044 1.96122 A22 1.89163 -0.00020 -0.00485 0.00000 -0.00485 1.88678 A23 1.86706 0.00123 0.00344 0.00000 0.00344 1.87050 A24 1.89542 0.00048 0.00332 0.00000 0.00332 1.89873 A25 1.94563 0.00029 -0.00159 0.00000 -0.00159 1.94404 A26 1.90099 -0.00018 -0.00005 0.00000 -0.00005 1.90094 A27 2.15620 0.00000 -0.00297 0.00000 -0.00297 2.15324 A28 2.10821 -0.00062 0.00029 0.00000 0.00029 2.10850 A29 2.01877 0.00062 0.00267 0.00000 0.00267 2.02144 A30 1.94086 -0.00083 -0.00482 0.00000 -0.00482 1.93604 A31 1.93415 -0.00019 -0.00161 0.00000 -0.00160 1.93255 A32 1.90584 0.00098 0.00694 0.00000 0.00694 1.91278 A33 1.90062 0.00026 -0.00163 0.00000 -0.00163 1.89899 A34 1.89543 -0.00011 -0.00043 0.00000 -0.00044 1.89499 A35 1.88572 -0.00010 0.00170 0.00000 0.00170 1.88742 A36 1.97469 0.00058 0.00162 0.00000 0.00164 1.97633 A37 2.10609 -0.00106 -0.00652 0.00000 -0.00650 2.09959 A38 2.20093 0.00051 0.00558 0.00000 0.00560 2.20653 A39 2.08391 0.00047 0.00188 0.00000 0.00188 2.08579 A40 2.03114 0.00020 -0.00008 0.00000 -0.00008 2.03105 A41 2.16814 -0.00067 -0.00180 0.00000 -0.00180 2.16634 A42 2.13796 -0.00034 -0.00134 0.00000 -0.00134 2.13662 A43 2.06749 -0.00032 -0.00239 0.00000 -0.00239 2.06510 A44 2.07770 0.00066 0.00373 0.00000 0.00373 2.08143 A45 1.99803 -0.00056 -0.00346 0.00000 -0.00345 1.99458 A46 2.08914 -0.00169 -0.00565 0.00000 -0.00563 2.08351 A47 2.19601 0.00225 0.00901 0.00000 0.00903 2.20504 A48 2.04658 -0.00046 -0.00341 0.00000 -0.00341 2.04317 A49 2.11581 -0.00027 -0.00338 0.00000 -0.00338 2.11243 A50 2.12079 0.00073 0.00679 0.00000 0.00679 2.12758 A51 2.06676 -0.00019 -0.00253 0.00000 -0.00253 2.06423 A52 2.11991 -0.00022 -0.00129 0.00000 -0.00129 2.11862 A53 2.09651 0.00040 0.00382 0.00000 0.00382 2.10033 A54 1.92343 0.00050 0.00124 0.00000 0.00124 1.92466 A55 2.14273 0.00037 0.00407 0.00000 0.00408 2.14681 A56 2.21702 -0.00087 -0.00532 0.00000 -0.00532 2.21171 A57 1.92785 0.00000 0.00044 0.00000 0.00047 1.92832 A58 2.09683 0.00032 0.00169 0.00000 0.00172 2.09855 A59 2.25815 -0.00030 -0.00210 0.00000 -0.00207 2.25608 A60 2.06958 -0.00062 -0.00312 0.00000 -0.00312 2.06646 A61 2.08544 -0.00042 -0.00329 0.00000 -0.00329 2.08215 A62 2.12816 0.00103 0.00641 0.00000 0.00641 2.13457 A63 2.11516 0.00187 0.00729 0.00000 0.00729 2.12245 A64 2.09760 -0.00119 -0.00325 0.00000 -0.00325 2.09435 A65 2.07042 -0.00068 -0.00404 0.00000 -0.00403 2.06638 A66 1.99301 0.00099 0.00120 0.00000 0.00120 1.99421 A67 2.12397 0.00015 0.00388 0.00000 0.00388 2.12785 A68 2.16618 -0.00114 -0.00506 0.00000 -0.00506 2.16113 A69 2.11150 0.00031 0.00108 0.00000 0.00110 2.11259 A70 2.10207 -0.00018 0.00349 0.00000 0.00350 2.10557 A71 2.06957 -0.00013 -0.00460 0.00000 -0.00459 2.06498 A72 2.11260 -0.00006 0.00067 0.00000 0.00068 2.11328 A73 2.07970 -0.00028 -0.00076 0.00000 -0.00076 2.07894 A74 2.09089 0.00034 0.00007 0.00000 0.00007 2.09096 A75 2.08756 0.00120 0.00519 0.00000 0.00519 2.09275 A76 2.09716 -0.00016 -0.00180 0.00000 -0.00180 2.09536 A77 2.09846 -0.00104 -0.00341 0.00000 -0.00340 2.09506 A78 2.08714 0.00126 0.00490 0.00000 0.00490 2.09205 A79 2.09875 -0.00031 -0.00199 0.00000 -0.00199 2.09676 A80 2.09729 -0.00095 -0.00291 0.00000 -0.00292 2.09438 A81 2.09715 -0.00203 -0.00787 0.00000 -0.00787 2.08928 A82 2.09125 0.00104 0.00549 0.00000 0.00550 2.09675 A83 2.09478 0.00099 0.00237 0.00000 0.00237 2.09715 A84 3.13349 0.00070 0.00460 0.00000 0.00460 3.13809 A85 3.12502 0.00113 0.01337 0.00000 0.01337 3.13839 D1 0.02688 -0.00070 -0.01194 0.00000 -0.01193 0.01496 D2 3.11360 -0.00023 0.00432 0.00000 0.00436 3.11797 D3 -0.02062 0.00075 0.01323 0.00000 0.01322 -0.00739 D4 -3.13622 0.00023 0.00807 0.00000 0.00807 -3.12815 D5 -2.79057 -0.00067 0.01785 0.00000 0.01785 -2.77272 D6 -0.71980 0.00013 0.02598 0.00000 0.02599 -0.69381 D7 1.41242 0.00032 0.01971 0.00000 0.01970 1.43212 D8 -3.12412 -0.00017 -0.01166 0.00000 -0.01169 -3.13581 D9 -0.00966 0.00019 0.00622 0.00000 0.00622 -0.00344 D10 -1.00871 0.00056 0.00090 0.00000 0.00091 -1.00781 D11 1.08620 0.00002 0.00154 0.00000 0.00154 1.08774 D12 3.13348 0.00036 0.00080 0.00000 0.00080 3.13429 D13 2.16625 0.00015 -0.02108 0.00000 -0.02109 2.14517 D14 -2.02202 -0.00039 -0.02045 0.00000 -0.02045 -2.04247 D15 0.02526 -0.00005 -0.02119 0.00000 -0.02119 0.00408 D16 0.01265 -0.00061 -0.01070 0.00000 -0.01070 0.00195 D17 -3.13113 -0.00012 -0.00528 0.00000 -0.00528 -3.13641 D18 3.12395 -0.00028 0.00925 0.00000 0.00923 3.13318 D19 -0.01983 0.00021 0.01468 0.00000 0.01466 -0.00518 D20 -0.02522 0.00043 0.00707 0.00000 0.00707 -0.01815 D21 -3.10839 -0.00001 -0.00998 0.00000 -0.00995 -3.11834 D22 0.00906 0.00015 0.00344 0.00000 0.00346 0.01252 D23 -3.13607 -0.00007 -0.00385 0.00000 -0.00389 -3.13996 D24 0.00378 0.00030 0.00014 0.00000 0.00014 0.00392 D25 -3.13014 -0.00036 -0.00655 0.00000 -0.00654 -3.13668 D26 -0.00964 0.00075 0.01007 0.00000 0.01006 0.00042 D27 3.13425 0.00023 0.00440 0.00000 0.00438 3.13863 D28 0.00354 -0.00066 -0.00635 0.00000 -0.00636 -0.00282 D29 3.13724 0.00002 0.00051 0.00000 0.00052 3.13776 D30 -0.94787 -0.00017 0.02320 0.00000 0.02320 -0.92468 D31 1.23826 0.00028 0.02610 0.00000 0.02611 1.26436 D32 -3.00369 0.00013 0.02541 0.00000 0.02540 -2.97829 D33 -3.01753 0.00061 0.02471 0.00000 0.02471 -2.99282 D34 -0.83140 0.00106 0.02762 0.00000 0.02762 -0.80378 D35 1.20984 0.00091 0.02692 0.00000 0.02691 1.23675 D36 1.14867 -0.00092 0.01495 0.00000 0.01496 1.16363 D37 -2.94838 -0.00046 0.01786 0.00000 0.01787 -2.93051 D38 -0.90714 -0.00062 0.01717 0.00000 0.01717 -0.88998 D39 1.17130 -0.00130 -0.02406 0.00000 -0.02406 1.14724 D40 -0.92141 -0.00036 -0.01995 0.00000 -0.01995 -0.94136 D41 -3.01583 -0.00063 -0.02106 0.00000 -0.02106 -3.03688 D42 -3.06481 -0.00068 -0.02327 0.00000 -0.02326 -3.08807 D43 1.12566 0.00026 -0.01915 0.00000 -0.01915 1.10652 D44 -0.96875 -0.00001 -0.02026 0.00000 -0.02026 -0.98901 D45 -0.96212 -0.00044 -0.01249 0.00000 -0.01249 -0.97461 D46 -3.05483 0.00050 -0.00838 0.00000 -0.00838 -3.06321 D47 1.13394 0.00023 -0.00949 0.00000 -0.00949 1.12445 D48 -3.08248 0.00000 -0.01651 0.00000 -0.01651 -3.09898 D49 0.06080 0.00029 -0.01332 0.00000 -0.01332 0.04749 D50 1.14148 -0.00000 -0.01177 0.00000 -0.01177 1.12971 D51 -1.99843 0.00028 -0.00858 0.00000 -0.00858 -2.00701 D52 -0.96316 -0.00139 -0.02678 0.00000 -0.02678 -0.98994 D53 2.18012 -0.00111 -0.02359 0.00000 -0.02359 2.15653 D54 1.13217 -0.00028 0.00228 0.00000 0.00228 1.13445 D55 -0.98450 0.00009 0.00868 0.00000 0.00868 -0.97582 D56 -3.05969 -0.00029 0.00319 0.00000 0.00319 -3.05650 D57 -1.08856 -0.00012 0.00052 0.00000 0.00052 -1.08803 D58 3.07796 0.00024 0.00692 0.00000 0.00692 3.08488 D59 1.00276 -0.00013 0.00144 0.00000 0.00144 1.00420 D60 -3.12455 0.00000 0.00846 0.00000 0.00846 -3.11609 D61 1.04196 0.00037 0.01486 0.00000 0.01486 1.05682 D62 -1.03323 -0.00001 0.00938 0.00000 0.00938 -1.02386 D63 1.91635 0.00022 0.01547 0.00000 0.01547 1.93182 D64 -1.28771 0.00075 0.03386 0.00000 0.03387 -1.25384 D65 -2.16012 -0.00050 0.01308 0.00000 0.01308 -2.14704 D66 0.91902 0.00002 0.03148 0.00000 0.03147 0.95049 D67 -0.10973 -0.00042 0.00654 0.00000 0.00654 -0.10319 D68 2.96941 0.00010 0.02494 0.00000 0.02493 2.99434 D69 0.00781 -0.00023 -0.00286 0.00000 -0.00286 0.00495 D70 -3.13625 0.00007 -0.00208 0.00000 -0.00207 -3.13832 D71 -3.13539 -0.00050 -0.00591 0.00000 -0.00591 -3.14130 D72 0.00374 -0.00020 -0.00512 0.00000 -0.00512 -0.00139 D73 3.13765 -0.00006 0.00046 0.00000 0.00046 3.13811 D74 0.00642 -0.00016 -0.00093 0.00000 -0.00093 0.00548 D75 -0.00239 0.00020 0.00343 0.00000 0.00343 0.00104 D76 -3.13362 0.00010 0.00204 0.00000 0.00203 -3.13158 D77 3.13715 0.00035 0.00371 0.00000 0.00371 3.14086 D78 -0.00128 0.00026 0.00158 0.00000 0.00158 0.00030 D79 -0.00204 0.00007 0.00294 0.00000 0.00294 0.00090 D80 -3.14047 -0.00003 0.00082 0.00000 0.00081 -3.13966 D81 -0.00051 -0.00007 0.00024 0.00000 0.00024 -0.00026 D82 -3.13667 -0.00013 -0.00290 0.00000 -0.00290 -3.13957 D83 3.13067 0.00003 0.00161 0.00000 0.00161 3.13228 D84 -0.00550 -0.00003 -0.00152 0.00000 -0.00152 -0.00702 D85 0.01158 -0.00069 -0.01244 0.00000 -0.01246 -0.00088 D86 3.12410 -0.00009 -0.00664 0.00000 -0.00663 3.11747 D87 -3.12623 -0.00044 -0.00445 0.00000 -0.00448 -3.13070 D88 -0.01371 0.00016 0.00135 0.00000 0.00135 -0.01236 D89 3.03328 0.00010 -0.06358 0.00000 -0.06358 2.96970 D90 -0.11158 0.00014 -0.06112 0.00000 -0.06113 -0.17271 D91 -0.11228 -0.00015 -0.07192 0.00000 -0.07192 -0.18420 D92 3.02605 -0.00012 -0.06947 0.00000 -0.06947 2.95658 D93 3.14008 0.00004 0.00187 0.00000 0.00187 -3.14124 D94 -0.00118 0.00009 0.00116 0.00000 0.00116 -0.00001 D95 -0.00469 0.00013 0.00400 0.00000 0.00400 -0.00069 D96 3.13724 0.00018 0.00329 0.00000 0.00329 3.14054 D97 -3.13887 -0.00003 -0.00338 0.00000 -0.00338 3.14094 D98 0.00239 -0.00008 -0.00267 0.00000 -0.00267 -0.00029 D99 -0.00263 0.00002 -0.00029 0.00000 -0.00029 -0.00292 D100 3.13863 -0.00003 0.00042 0.00000 0.00042 3.13904 D101 3.13310 -0.00000 -0.00182 0.00000 -0.00183 3.13127 D102 -0.01924 0.00008 -0.00129 0.00000 -0.00128 -0.02052 D103 -0.00528 -0.00004 -0.00423 0.00000 -0.00424 -0.00952 D104 3.12556 0.00005 -0.00370 0.00000 -0.00369 3.12187 D105 -3.13423 0.00002 0.00168 0.00000 0.00168 -3.13256 D106 0.00599 -0.00001 -0.00096 0.00000 -0.00096 0.00503 D107 0.00418 0.00006 0.00406 0.00000 0.00407 0.00825 D108 -3.13879 0.00003 0.00143 0.00000 0.00143 -3.13735 D109 0.00277 0.00001 0.00202 0.00000 0.00201 0.00478 D110 3.14051 0.00001 -0.00016 0.00000 -0.00017 3.14033 D111 -3.12828 -0.00007 0.00141 0.00000 0.00143 -3.12685 D112 0.00946 -0.00007 -0.00077 0.00000 -0.00076 0.00870 D113 -0.00058 -0.00005 -0.00167 0.00000 -0.00167 -0.00225 D114 3.14003 -0.00002 -0.00146 0.00000 -0.00146 3.13858 D115 -3.14079 -0.00002 0.00098 0.00000 0.00099 -3.13981 D116 -0.00018 0.00000 0.00120 0.00000 0.00120 0.00102 D117 0.00094 0.00000 0.00049 0.00000 0.00049 0.00143 D118 3.14090 -0.00003 -0.00094 0.00000 -0.00093 3.13997 D119 -3.13679 -0.00000 0.00267 0.00000 0.00267 -3.13412 D120 0.00316 -0.00003 0.00125 0.00000 0.00125 0.00441 D121 -0.00203 0.00002 -0.00066 0.00000 -0.00066 -0.00269 D122 3.14121 0.00005 0.00076 0.00000 0.00076 -3.14122 D123 3.14054 -0.00001 -0.00088 0.00000 -0.00087 3.13967 D124 0.00059 0.00002 0.00054 0.00000 0.00054 0.00114 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.251254 0.001800 NO RMS Displacement 0.058153 0.001200 NO Predicted change in Energy=-3.876625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758141 -1.776122 2.511546 2 9 0 -3.585712 -1.172101 1.731377 3 9 0 -7.067032 -1.148436 -1.412421 4 8 0 -0.920897 0.327551 -1.298156 5 7 0 -2.144832 2.063016 0.762134 6 7 0 1.561838 -1.012087 0.195077 7 7 0 -1.838666 2.817642 -0.328036 8 7 0 -3.455941 3.815336 0.881724 9 7 0 8.729347 0.894916 -1.613692 10 6 0 -1.588497 -0.197489 -0.161731 11 6 0 -0.887562 -1.558057 0.202248 12 6 0 -1.449384 0.805227 1.017454 13 6 0 -3.076637 -0.456541 -0.485832 14 6 0 -0.815714 -2.505639 -1.008852 15 6 0 0.485736 -1.388610 0.812805 16 6 0 -3.996098 -0.926340 0.452771 17 6 0 -3.580099 -0.230381 -1.772162 18 6 0 2.669869 -0.981269 1.023972 19 6 0 -5.331996 -1.167384 0.178424 20 6 0 -4.913992 -0.456376 -2.102219 21 6 0 -3.110102 2.678060 1.469062 22 6 0 2.418026 -1.365756 2.317571 23 6 0 -5.764010 -0.922020 -1.114129 24 6 0 3.974325 -0.570762 0.472714 25 6 0 -2.652810 3.854952 -0.212980 26 6 0 5.081771 -0.325397 1.304356 27 6 0 4.133635 -0.416846 -0.915298 28 6 0 6.305335 0.048024 0.772968 29 6 0 5.353195 -0.042030 -1.458768 30 6 0 6.450751 0.192075 -0.616966 31 6 0 7.708735 0.578561 -1.169609 32 1 0 -1.512656 -2.026889 0.963203 33 1 0 -0.392549 1.026795 1.167131 34 1 0 -1.857146 0.394001 1.937827 35 1 0 -0.178775 -2.091614 -1.789563 36 1 0 -1.810406 -2.680202 -1.422171 37 1 0 -0.403459 -3.467419 -0.697292 38 1 0 -1.093422 1.285704 -1.338057 39 1 0 -2.900221 0.125061 -2.533885 40 1 0 -6.002307 -1.530439 0.946022 41 1 0 -5.285173 -0.277538 -3.103118 42 1 0 -3.517914 2.273650 2.382242 43 1 0 3.098772 -1.450114 3.148977 44 1 0 -2.664201 4.654508 -0.937807 45 1 0 4.994891 -0.415246 2.379515 46 1 0 3.288983 -0.598602 -1.565041 47 1 0 7.146954 0.234090 1.428093 48 1 0 5.459508 0.069352 -2.530654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454499 0.000000 3 F 8.776379 4.690801 0.000000 4 O 4.664595 4.304447 6.321912 0.000000 5 N 5.121199 3.671723 6.266591 2.958826 0.000000 6 N 2.568211 5.374299 8.778385 3.191920 4.849455 7 N 5.992437 4.817821 6.651427 2.825596 1.360760 8 N 7.188825 5.060956 6.553023 4.831456 2.191788 9 N 9.364409 12.927595 15.929262 9.672056 11.191817 10 C 3.891684 2.919348 5.699374 1.418738 2.504580 11 C 2.844073 3.125254 6.400062 2.409946 3.873805 12 C 3.710639 2.997233 6.424878 2.422710 1.459749 13 C 5.042924 2.384785 4.154581 2.433492 2.962067 14 C 3.924592 4.118260 6.409668 2.849864 5.076963 15 C 1.763545 4.179394 7.877412 3.062676 4.340066 16 C 5.250093 1.365156 3.599847 3.754311 3.529751 17 C 6.289658 3.627900 3.623664 2.758138 3.707063 18 C 2.549388 6.298344 10.038486 4.472012 5.702419 19 C 6.550098 2.336920 2.354038 4.885992 4.575393 20 C 7.429781 4.119836 2.364392 4.147995 4.713820 21 C 5.990811 3.888284 6.213076 4.239694 1.345278 22 C 1.720828 6.035395 10.194430 5.204727 5.915703 23 C 7.510889 3.592273 1.355769 5.005100 5.052647 24 C 3.994192 7.687652 11.216016 5.282627 6.668181 25 C 7.125070 5.470109 6.779226 4.076725 2.102361 26 C 4.717593 8.719203 12.476044 6.575061 7.630354 27 C 4.998485 8.195341 11.235537 5.123378 6.955763 28 C 6.092744 10.011996 13.602487 7.522375 8.687096 29 C 6.315457 9.558145 12.469496 6.287020 8.098397 30 C 6.787283 10.397417 13.607358 7.404294 8.904290 31 C 8.210128 11.791737 14.878332 8.634239 10.150272 32 H 2.759849 2.370298 6.104618 3.317727 4.143356 33 H 3.314797 3.917883 7.478933 2.616436 2.075638 34 H 3.446493 2.341631 6.383274 3.369357 2.061705 35 H 4.413263 4.984951 6.962751 2.577710 5.257137 36 H 4.784237 3.920580 5.475264 3.138978 5.232700 37 H 3.808733 4.614505 7.091707 3.876929 5.978965 38 H 5.255712 4.655506 6.450937 0.974379 2.473959 39 H 6.515710 4.510542 4.499088 2.342168 3.897437 40 H 6.943693 2.566149 2.615687 5.857404 5.275116 41 H 8.384024 5.201996 2.606135 4.761400 5.502736 42 H 5.890842 3.507338 6.221445 4.906845 2.134121 43 H 2.447683 6.838801 11.146342 6.252586 6.747924 44 H 8.059992 6.474805 7.299613 4.678838 3.142511 45 H 4.451906 8.638267 12.665162 7.005253 7.728735 46 H 4.940677 7.645699 10.371724 4.318805 6.482769 47 H 6.784671 10.828641 14.560814 8.516536 9.493459 48 H 7.136695 10.075818 12.635175 6.503483 8.523094 6 7 8 9 10 6 N 0.000000 7 N 5.148194 0.000000 8 N 6.996685 2.252662 0.000000 9 N 7.634231 10.818165 12.776431 0.000000 10 C 3.273453 3.030060 4.547407 10.476614 0.000000 11 C 2.509521 4.509162 5.994297 10.089581 1.573192 12 C 3.611979 2.451876 3.620144 10.513683 1.554114 13 C 4.720987 3.503962 4.501445 11.936488 1.544897 14 C 3.054980 5.463265 7.106320 10.150754 2.577278 15 C 1.296670 4.939324 6.528600 8.891541 2.582815 16 C 5.564568 4.391079 4.791582 13.020146 2.589475 17 C 5.560631 3.795858 4.840077 12.361790 2.561454 18 C 1.384106 6.048681 7.781594 6.869833 4.489308 19 C 6.895604 5.323560 5.370448 14.324319 3.882034 20 C 6.893675 4.829550 5.410855 13.718795 3.858941 21 C 6.088287 2.205808 1.325883 12.363475 3.639169 22 C 2.315841 6.528360 7.962968 7.771630 4.854278 23 C 7.442458 5.478260 5.634993 14.615341 4.343605 24 C 2.468186 6.775940 8.637939 5.395510 5.611314 25 C 6.451188 1.323661 1.358295 11.843872 4.190187 26 C 3.753927 7.774050 9.498253 4.827937 6.830684 27 C 2.863806 6.817271 8.873687 4.830014 5.775706 28 C 4.894748 8.672240 10.463602 3.505596 7.952769 29 C 4.248600 7.821710 9.897376 3.507174 7.063538 30 C 5.100087 8.700088 10.654419 2.584462 8.061545 31 C 6.494372 9.842489 11.804010 1.157125 9.383848 32 H 3.327515 5.024248 6.157482 10.957917 2.148937 33 H 2.986897 2.744798 4.152323 9.537261 2.166804 34 H 4.087018 3.317908 3.921355 11.177568 2.197767 35 H 2.852001 5.384432 7.264134 9.397070 2.867902 36 H 4.095136 5.605732 7.085741 11.131242 2.793173 37 H 3.269155 6.457412 8.052916 10.162573 3.519032 38 H 3.831547 1.980496 4.111928 9.834403 1.956707 39 H 5.352599 3.639047 5.058985 11.691291 2.729793 40 H 7.618983 6.153449 5.921606 15.147808 4.741897 41 H 7.635393 5.399966 5.998056 14.142129 4.724783 42 H 6.433012 3.234409 2.152252 12.956226 4.037447 43 H 3.358505 7.394705 8.708022 7.738576 5.873700 44 H 7.159129 2.104140 2.154473 12.016833 5.030041 45 H 4.112644 8.029938 9.568582 5.622133 7.060195 46 H 2.500404 6.284401 8.423984 5.641854 5.091168 47 H 5.853785 9.513154 11.204696 3.491864 8.889427 48 H 4.877596 8.103578 10.254849 3.494885 7.440254 11 12 13 14 15 11 C 0.000000 12 C 2.562287 0.000000 13 C 2.545356 2.549485 0.000000 14 C 1.539427 3.933102 3.095823 0.000000 15 C 1.512429 2.932489 3.904575 2.501992 0.000000 16 C 3.181953 3.130965 1.395384 3.839970 4.519973 17 C 3.593156 3.659834 1.399739 3.660774 4.955256 18 C 3.696381 4.489974 5.964661 4.313394 2.231806 19 C 4.461635 4.435069 2.456253 4.857710 5.856397 20 C 4.768270 4.829856 2.447158 4.710712 6.206729 21 C 4.948655 2.543508 3.694381 6.186680 5.467955 22 C 3.929184 4.621725 6.235147 4.777185 2.449201 23 C 5.090887 5.113024 2.798821 5.196591 6.556684 24 C 4.968486 5.621985 7.116735 5.374315 3.599276 25 C 5.708693 3.501859 4.340857 6.668241 6.196583 26 C 6.194112 6.634501 8.353537 6.699606 4.742950 27 C 5.269126 6.033167 7.223160 5.372883 4.151847 28 C 7.392090 7.795435 9.479481 7.772093 5.994434 29 C 6.633578 7.288663 8.495910 6.657870 5.537642 30 C 7.588472 8.090700 9.550341 7.760977 6.334368 31 C 8.963451 9.418374 10.856483 9.066663 7.744123 32 H 1.090687 2.833342 2.647967 2.145677 2.103233 33 H 2.803122 1.090136 3.483805 4.170379 2.594438 34 H 2.786191 1.087412 2.843361 4.263263 3.151583 35 H 2.180452 4.229123 3.573623 1.089320 2.776348 36 H 2.179355 4.269699 2.724838 1.091200 3.454794 37 H 2.165455 4.721210 4.031871 1.091809 2.718917 38 H 3.240663 2.430226 2.773958 3.815728 3.777817 39 H 3.790792 3.896095 2.136330 3.686662 4.995622 40 H 5.168615 5.117572 3.429724 5.627903 6.490960 41 H 5.648377 5.732780 3.429266 5.415390 7.062035 42 H 5.133527 2.880578 3.984284 6.453139 5.648407 43 H 4.958400 5.505968 7.234272 5.807313 3.505630 44 H 6.561413 4.485063 5.147544 7.395246 7.036052 45 H 6.375717 6.698765 8.565131 7.043714 4.871806 46 H 4.635450 5.576033 6.458018 4.560118 3.759849 47 H 8.322736 8.625071 10.424101 8.766351 6.883571 48 H 7.099472 7.801498 8.793385 6.951609 6.167882 16 17 18 19 20 16 C 0.000000 17 C 2.368067 0.000000 18 C 6.690621 6.887982 0.000000 19 C 1.384916 2.784224 8.048568 0.000000 20 C 2.755243 1.392581 8.219704 2.425199 0.000000 21 C 3.848316 4.380121 6.855426 4.624933 5.082594 22 C 6.694144 7.347959 1.372827 8.042273 8.609298 23 C 2.362351 2.383451 8.700879 1.384750 1.384079 24 C 7.978376 7.888261 1.474451 9.330069 9.254488 25 C 5.010828 4.469995 7.297260 5.705707 5.222041 26 C 9.137507 9.192496 2.515164 10.508244 10.561116 27 C 8.259768 7.763420 2.494383 9.558123 9.125234 28 C 10.352364 10.211611 3.786695 11.715724 11.592861 29 C 9.583594 8.940774 3.774441 10.868308 10.295671 30 C 10.560864 10.105984 4.285380 11.887553 11.479715 31 C 11.912177 11.333809 5.712708 13.225966 12.699374 32 H 2.763917 3.870915 4.311674 3.992742 4.840703 33 H 4.160603 4.514467 3.664863 5.494552 5.773378 34 H 2.919557 4.137927 4.818752 4.196190 5.137063 35 H 4.577978 3.877306 4.154951 5.593108 5.019366 36 H 3.371749 3.042357 5.379857 4.153567 3.878158 37 H 4.548273 4.660988 4.311501 5.508858 5.602241 38 H 4.065185 2.944575 4.988057 5.126682 4.267967 39 H 3.350597 1.081108 6.701359 3.865303 2.140018 40 H 2.152465 3.865975 8.689897 1.081819 3.410251 41 H 3.837578 2.163550 8.989483 3.400373 1.082386 42 H 3.767155 4.851093 7.122364 4.470842 5.432538 43 H 7.607960 8.385266 2.217977 8.943264 9.631561 44 H 5.903687 5.039559 8.003928 6.500580 5.704258 45 H 9.209313 9.528959 2.750201 10.585609 10.875366 46 H 7.566465 6.882062 2.689373 8.813879 8.221775 47 H 11.245687 11.203885 4.656683 12.619429 12.585955 48 H 9.964974 9.076323 4.639100 11.194873 10.395645 21 22 23 24 25 21 C 0.000000 22 C 6.901639 0.000000 23 C 5.164947 8.883647 0.000000 24 C 7.857268 2.541176 9.873025 0.000000 25 C 2.103201 7.705379 5.771576 7.998503 0.000000 26 C 8.726663 3.033889 11.128161 1.406509 8.921960 27 C 8.230148 3.780897 9.912523 1.405577 8.049680 28 C 9.800617 4.415398 12.254436 2.430361 9.783310 29 C 9.359405 4.962681 11.157302 2.431350 8.990805 30 C 10.096610 5.225056 12.275535 2.811051 9.821135 31 C 11.332154 6.628151 13.556167 4.238394 10.909239 32 H 4.994424 4.209712 4.859017 5.698056 6.105686 33 H 3.194203 3.866153 6.152610 4.701488 3.874527 34 H 2.646992 4.638755 5.129320 6.089613 4.151775 35 H 6.477739 4.913125 5.746217 4.967809 6.630845 36 H 6.225706 5.795954 4.337865 6.442317 6.699255 37 H 7.055914 4.633267 5.948808 5.378153 7.675367 38 H 3.726334 5.720501 5.170935 5.692752 3.209130 39 H 4.752414 7.351388 3.363535 7.535462 4.399988 40 H 5.133214 8.532894 2.161291 10.033852 6.447080 41 H 5.862706 9.481950 2.144929 9.930301 5.688559 42 H 1.078775 6.963106 5.242314 8.238363 3.159762 43 H 7.642908 1.077853 9.848952 2.949955 8.516289 44 H 3.146139 8.524676 6.382599 8.565223 1.079256 45 H 8.722865 2.747278 11.323264 2.168324 9.134711 46 H 7.803242 4.052378 9.069983 2.150097 7.547656 47 H 10.544281 5.070841 13.209559 3.409708 10.575403 48 H 9.810264 5.900460 11.355910 3.411119 9.247274 26 27 28 29 30 26 C 0.000000 27 C 2.415406 0.000000 28 C 1.385253 2.789736 0.000000 29 C 2.790846 1.386785 2.428029 0.000000 30 C 2.415236 2.414293 1.404925 1.402877 0.000000 31 C 3.720025 3.719792 2.454508 2.453021 1.427343 32 H 6.818938 6.164544 8.090886 7.546225 8.416448 33 H 5.640516 5.187191 6.780487 6.407129 7.121131 34 H 7.004812 6.684853 8.252436 7.982230 8.694188 35 H 6.353361 4.708086 7.293031 5.908715 7.109208 36 H 7.776963 6.380543 8.838954 7.634034 8.783225 37 H 6.630734 5.471631 7.715434 6.741825 7.770363 38 H 6.907315 5.513577 7.792938 6.583033 7.657059 39 H 8.868325 7.237998 9.781793 8.324823 9.545666 40 H 11.155147 10.365419 12.409655 11.702384 12.668411 41 H 11.265063 9.670570 12.225789 10.767276 12.005558 42 H 9.048285 8.755498 10.199970 9.940438 10.616143 43 H 2.932558 4.319365 4.262849 5.319440 5.302347 44 H 9.477702 8.481139 10.227366 9.306316 10.153748 45 H 1.082399 3.405518 2.124353 3.872995 3.386335 46 H 3.394432 1.081036 3.870761 2.140569 3.394229 47 H 2.143203 3.872375 1.082650 3.409953 2.160725 48 H 3.873734 2.145624 3.410249 1.082889 2.158663 31 32 33 34 35 31 C 0.000000 32 H 9.816889 0.000000 33 H 8.443463 3.259020 0.000000 34 H 10.059637 2.632351 1.771848 0.000000 35 H 8.350269 3.059599 4.302582 4.784208 0.000000 36 H 10.064660 2.491081 4.738843 4.554394 1.773029 37 H 9.077485 2.462253 4.865609 4.895675 1.770982 38 H 8.832123 4.055222 2.614235 3.479917 3.527991 39 H 10.705926 4.334264 4.560599 4.599624 3.588026 40 H 14.032692 4.517048 6.169094 4.676484 6.458472 41 H 13.164840 5.816106 6.623752 6.132982 5.575985 42 H 11.896496 4.952713 3.577576 2.547300 6.899952 43 H 6.634566 5.135713 4.717214 5.424829 5.961796 44 H 11.147415 7.041375 4.769851 5.203127 7.239682 45 H 4.576995 6.852117 5.707352 6.913782 6.852609 46 H 4.590891 5.611396 4.864191 6.303808 3.782175 47 H 2.679984 8.961975 7.585551 9.019935 8.332378 48 H 2.677827 8.075415 6.988338 8.579402 6.083521 36 37 38 39 40 36 H 0.000000 37 H 1.767671 0.000000 38 H 4.031074 4.845494 0.000000 39 H 3.208287 4.744767 2.457970 0.000000 40 H 4.949983 6.148128 6.102854 4.947056 0.000000 41 H 4.546690 6.308287 4.809360 2.484776 4.298788 42 H 6.475322 7.221028 4.549156 5.400581 4.765084 43 H 6.819718 5.579331 6.722549 8.412135 9.364246 44 H 7.400105 8.434128 3.738501 4.808229 7.276354 45 H 8.117568 6.922766 7.333562 9.314839 11.146162 46 H 5.509741 4.755758 4.775731 6.306235 9.669635 47 H 9.841311 8.673359 8.755643 10.800689 13.275881 48 H 7.851142 7.088324 6.770723 8.359915 12.083865 41 42 43 44 45 41 H 0.000000 42 H 6.302455 0.000000 43 H 10.523981 7.631175 0.000000 44 H 5.990255 4.173731 9.337027 0.000000 45 H 11.651522 8.927375 2.293097 9.765691 0.000000 46 H 8.716933 8.376439 4.794082 7.964232 4.301542 47 H 13.242033 10.899982 4.710176 11.018001 2.440945 48 H 10.765511 10.468504 6.335618 9.463375 4.955851 46 47 48 46 H 0.000000 47 H 4.953400 0.000000 48 H 2.467741 4.306540 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700105 0.0613641 0.0586964 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3071.5981675060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.91D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000374 -0.006186 0.002868 Rot= 0.999999 -0.001588 -0.000217 -0.000146 Ang= -0.18 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 788. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1297 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 788. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3514 3279. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82527796 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000469148 0.000403386 -0.000304222 2 9 0.000222636 -0.000068695 -0.000224005 3 9 -0.000751423 -0.000158153 -0.000126092 4 8 0.000060393 0.000231489 -0.000081255 5 7 0.000185880 0.000160992 0.000202775 6 7 0.001062943 0.000433727 -0.000511071 7 7 0.000793046 -0.000236809 -0.000477738 8 7 -0.000348006 0.001049164 0.000287427 9 7 -0.000158573 -0.000175665 -0.000082389 10 6 -0.000126717 -0.000337144 0.000499386 11 6 -0.000110579 0.000339480 -0.000474262 12 6 -0.000098737 -0.000061264 -0.000241965 13 6 0.000196152 0.000313798 -0.000498121 14 6 -0.000000120 0.000120910 0.000073372 15 6 -0.000348973 -0.000536498 0.000734317 16 6 0.000205576 -0.000120443 0.000508841 17 6 0.000409619 -0.000126955 0.000263300 18 6 -0.000581042 0.000159108 -0.000118058 19 6 -0.000333508 -0.000041045 -0.000222355 20 6 -0.000422770 -0.000117151 -0.000011551 21 6 0.000093611 -0.000165077 -0.000579577 22 6 0.000483673 -0.000167908 0.000019850 23 6 0.000963342 0.000215660 0.000149130 24 6 0.000455258 0.000179431 -0.000050771 25 6 -0.000461346 -0.000900619 0.000426356 26 6 -0.000538201 -0.000228345 -0.000168082 27 6 -0.000406533 -0.000246013 0.000811153 28 6 0.000118363 0.000121646 -0.000732822 29 6 0.000084219 0.000030788 0.000242117 30 6 -0.000166058 -0.000151884 0.000203515 31 6 0.000657840 0.000412525 0.000102587 32 1 -0.000287459 -0.000186121 0.000233568 33 1 0.000085265 -0.000036380 -0.000087747 34 1 -0.000002437 -0.000072352 0.000093781 35 1 -0.000032576 0.000072890 0.000102021 36 1 -0.000131511 0.000003796 -0.000037337 37 1 0.000077536 -0.000079873 -0.000029509 38 1 -0.000206860 -0.000035859 0.000020689 39 1 0.000129715 0.000022661 -0.000007809 40 1 0.000026469 0.000016654 -0.000043198 41 1 0.000044052 0.000008049 0.000073793 42 1 -0.000088988 0.000043162 0.000073310 43 1 0.000501604 0.000114728 0.000027831 44 1 0.000006121 0.000042101 0.000076716 45 1 -0.000669083 -0.000278852 0.000126373 46 1 -0.000332980 -0.000011122 -0.000171570 47 1 0.000123597 0.000056781 -0.000125634 48 1 0.000086719 -0.000012698 0.000054930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062943 RMS 0.000329960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007421 RMS 0.000238920 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 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 23 24 25 DE= -3.70D-04 DEPred=-3.88D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.6464D-01 5.8467D-01 Trust test= 9.56D-01 RLast= 1.95D-01 DXMaxT set to 2.65D-01 ITU= 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00188 0.00275 0.00395 0.00622 Eigenvalues --- 0.00749 0.00825 0.01207 0.01346 0.01489 Eigenvalues --- 0.01525 0.01763 0.01772 0.02015 0.02050 Eigenvalues --- 0.02083 0.02112 0.02119 0.02136 0.02143 Eigenvalues --- 0.02152 0.02155 0.02165 0.02192 0.02214 Eigenvalues --- 0.02230 0.02241 0.02277 0.02284 0.02316 Eigenvalues --- 0.02323 0.02415 0.02468 0.02626 0.03161 Eigenvalues --- 0.03596 0.04706 0.04812 0.05333 0.05459 Eigenvalues --- 0.05597 0.05647 0.06059 0.06614 0.07680 Eigenvalues --- 0.07827 0.08187 0.09142 0.10681 0.12578 Eigenvalues --- 0.12881 0.14914 0.15746 0.15947 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16015 0.16019 Eigenvalues --- 0.16040 0.16065 0.16279 0.16818 0.17372 Eigenvalues --- 0.17846 0.18551 0.19632 0.20272 0.21783 Eigenvalues --- 0.22229 0.22543 0.22648 0.23613 0.23682 Eigenvalues --- 0.24126 0.24396 0.24731 0.24920 0.24967 Eigenvalues --- 0.25047 0.25482 0.25986 0.26219 0.26583 Eigenvalues --- 0.27245 0.27985 0.28820 0.29315 0.30134 Eigenvalues --- 0.31002 0.31713 0.33898 0.34550 0.34639 Eigenvalues --- 0.34684 0.34876 0.35032 0.35325 0.35420 Eigenvalues --- 0.35612 0.35645 0.35693 0.35733 0.35790 Eigenvalues --- 0.35947 0.35981 0.36139 0.36348 0.37629 Eigenvalues --- 0.38110 0.39154 0.40851 0.41443 0.42319 Eigenvalues --- 0.42833 0.43162 0.43963 0.44898 0.45236 Eigenvalues --- 0.45570 0.46393 0.46812 0.47156 0.47548 Eigenvalues --- 0.47784 0.48080 0.49000 0.50617 0.51598 Eigenvalues --- 0.52175 0.54279 0.55569 0.56500 0.62321 Eigenvalues --- 0.64663 0.94123 1.36198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-7.78151086D-05. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02258 0.27531 0.00000 0.70211 Iteration 1 RMS(Cart)= 0.08085960 RMS(Int)= 0.00314668 Iteration 2 RMS(Cart)= 0.00568296 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33262 -0.00019 0.00056 0.00000 0.00056 3.33318 R2 3.25189 0.00034 0.00091 0.00000 0.00091 3.25280 R3 2.57977 -0.00013 -0.00029 0.00000 -0.00029 2.57948 R4 2.56203 0.00078 -0.00090 0.00000 -0.00090 2.56114 R5 2.68103 0.00005 -0.00005 0.00000 -0.00005 2.68098 R6 1.84131 0.00000 0.00009 0.00000 0.00009 1.84140 R7 2.57146 -0.00010 -0.00017 0.00000 -0.00017 2.57129 R8 2.75853 -0.00009 -0.00020 0.00000 -0.00020 2.75832 R9 2.54221 0.00019 0.00096 0.00000 0.00096 2.54317 R10 2.45035 0.00062 0.00111 0.00000 0.00111 2.45146 R11 2.61558 -0.00061 -0.00044 0.00000 -0.00044 2.61514 R12 2.50136 0.00028 0.00008 0.00000 0.00008 2.50144 R13 2.50556 0.00017 -0.00001 0.00000 -0.00001 2.50554 R14 2.56681 -0.00003 0.00016 0.00000 0.00016 2.56697 R15 2.18665 -0.00016 0.00043 0.00000 0.00043 2.18708 R16 2.97290 -0.00060 0.00112 0.00000 0.00112 2.97402 R17 2.93685 -0.00027 0.00041 0.00000 0.00041 2.93726 R18 2.91943 -0.00063 -0.00077 0.00000 -0.00077 2.91866 R19 2.90910 -0.00016 -0.00031 0.00000 -0.00031 2.90878 R20 2.85808 -0.00005 0.00011 0.00000 0.00011 2.85819 R21 2.06110 0.00041 -0.00034 0.00000 -0.00034 2.06076 R22 2.06006 0.00006 0.00009 0.00000 0.00009 2.06015 R23 2.05491 0.00011 -0.00012 0.00000 -0.00012 2.05479 R24 2.63689 -0.00005 -0.00001 0.00000 -0.00001 2.63689 R25 2.64512 -0.00038 0.00007 0.00000 0.00007 2.64519 R26 2.05852 -0.00006 -0.00004 0.00000 -0.00004 2.05847 R27 2.06207 0.00013 -0.00022 0.00000 -0.00022 2.06185 R28 2.06322 0.00009 0.00002 0.00000 0.00002 2.06324 R29 2.61711 0.00023 -0.00065 0.00000 -0.00065 2.61646 R30 2.63160 0.00027 -0.00009 0.00000 -0.00009 2.63151 R31 2.04300 0.00010 -0.00010 0.00000 -0.00010 2.04290 R32 2.59427 -0.00025 -0.00056 0.00000 -0.00056 2.59371 R33 2.78631 -0.00083 -0.00024 0.00000 -0.00024 2.78607 R34 2.61680 -0.00008 0.00086 0.00000 0.00086 2.61766 R35 2.04434 -0.00005 0.00011 0.00000 0.00011 2.04445 R36 2.61553 -0.00009 0.00026 0.00000 0.00026 2.61579 R37 2.04541 -0.00008 0.00015 0.00000 0.00015 2.04556 R38 2.03859 0.00008 -0.00013 0.00000 -0.00013 2.03846 R39 2.03685 0.00033 0.00049 0.00000 0.00049 2.03734 R40 2.65792 -0.00101 -0.00089 0.00000 -0.00089 2.65702 R41 2.65616 -0.00078 -0.00009 0.00000 -0.00009 2.65607 R42 2.03950 -0.00002 -0.00009 0.00000 -0.00009 2.03941 R43 2.61775 0.00051 0.00059 0.00000 0.00059 2.61834 R44 2.04544 0.00020 -0.00047 0.00000 -0.00047 2.04497 R45 2.62064 0.00035 -0.00007 0.00000 -0.00007 2.62057 R46 2.04286 0.00036 0.00022 0.00000 0.00022 2.04308 R47 2.65492 -0.00042 0.00007 0.00000 0.00007 2.65499 R48 2.04591 0.00003 -0.00012 0.00000 -0.00012 2.04579 R49 2.65105 0.00007 0.00044 0.00000 0.00044 2.65149 R50 2.04636 -0.00005 -0.00016 0.00000 -0.00016 2.04621 R51 2.69729 0.00050 -0.00020 0.00000 -0.00020 2.69708 A1 1.55881 -0.00001 0.00016 0.00000 0.00017 1.55898 A2 1.88956 -0.00025 -0.00057 0.00000 -0.00057 1.88899 A3 2.10688 -0.00047 0.00031 0.00000 0.00033 2.10720 A4 1.90593 0.00011 -0.00010 0.00000 -0.00008 1.90585 A5 2.27033 0.00036 -0.00028 0.00000 -0.00026 2.27007 A6 1.96658 -0.00043 -0.00097 0.00000 -0.00097 1.96561 A7 1.79935 -0.00050 -0.00048 0.00000 -0.00049 1.79886 A8 1.80062 -0.00065 -0.00085 0.00000 -0.00085 1.79977 A9 1.87101 0.00032 0.00048 0.00000 0.00047 1.87148 A10 1.90379 -0.00029 0.00007 0.00000 0.00007 1.90386 A11 1.92547 -0.00008 0.00153 0.00000 0.00153 1.92700 A12 1.92045 0.00002 -0.00124 0.00000 -0.00123 1.91921 A13 1.90996 -0.00037 -0.00147 0.00000 -0.00146 1.90850 A14 1.93220 0.00039 0.00059 0.00000 0.00060 1.93281 A15 1.95102 -0.00007 0.00055 0.00000 0.00055 1.95157 A16 1.98348 -0.00012 -0.00096 0.00000 -0.00096 1.98252 A17 1.85232 0.00004 -0.00151 0.00000 -0.00151 1.85081 A18 1.92216 0.00013 -0.00057 0.00000 -0.00057 1.92159 A19 1.88708 -0.00001 0.00107 0.00000 0.00107 1.88815 A20 1.86179 0.00004 0.00157 0.00000 0.00157 1.86336 A21 1.96122 -0.00029 0.00004 0.00000 0.00004 1.96126 A22 1.88678 0.00001 0.00073 0.00000 0.00073 1.88751 A23 1.87050 0.00024 -0.00014 0.00000 -0.00014 1.87036 A24 1.89873 -0.00003 -0.00144 0.00000 -0.00144 1.89729 A25 1.94404 0.00010 0.00081 0.00000 0.00081 1.94485 A26 1.90094 -0.00002 0.00002 0.00000 0.00002 1.90097 A27 2.15324 -0.00038 -0.00054 0.00000 -0.00054 2.15270 A28 2.10850 0.00011 0.00044 0.00000 0.00044 2.10894 A29 2.02144 0.00027 0.00009 0.00000 0.00009 2.02153 A30 1.93604 -0.00018 0.00014 0.00000 0.00014 1.93618 A31 1.93255 -0.00002 0.00035 0.00000 0.00035 1.93290 A32 1.91278 0.00011 -0.00091 0.00000 -0.00091 1.91187 A33 1.89899 0.00007 0.00045 0.00000 0.00046 1.89945 A34 1.89499 0.00002 0.00008 0.00000 0.00008 1.89507 A35 1.88742 0.00000 -0.00013 0.00000 -0.00012 1.88730 A36 1.97633 0.00010 0.00003 0.00000 0.00005 1.97637 A37 2.09959 0.00017 0.00206 0.00000 0.00207 2.10167 A38 2.20653 -0.00027 -0.00222 0.00000 -0.00221 2.20432 A39 2.08579 -0.00023 -0.00081 0.00000 -0.00081 2.08498 A40 2.03105 0.00039 0.00092 0.00000 0.00092 2.03198 A41 2.16634 -0.00016 -0.00012 0.00000 -0.00011 2.16623 A42 2.13662 -0.00012 -0.00002 0.00000 -0.00001 2.13661 A43 2.06510 -0.00003 0.00043 0.00000 0.00043 2.06553 A44 2.08143 0.00016 -0.00042 0.00000 -0.00042 2.08101 A45 1.99458 0.00066 0.00169 0.00000 0.00169 1.99627 A46 2.08351 -0.00002 0.00088 0.00000 0.00088 2.08439 A47 2.20504 -0.00065 -0.00252 0.00000 -0.00252 2.20252 A48 2.04317 -0.00005 0.00050 0.00000 0.00050 2.04367 A49 2.11243 0.00003 0.00097 0.00000 0.00097 2.11340 A50 2.12758 0.00001 -0.00147 0.00000 -0.00147 2.12611 A51 2.06423 -0.00003 0.00027 0.00000 0.00027 2.06450 A52 2.11862 -0.00001 0.00024 0.00000 0.00024 2.11886 A53 2.10033 0.00004 -0.00051 0.00000 -0.00050 2.09983 A54 1.92466 0.00031 0.00038 0.00000 0.00039 1.92505 A55 2.14681 -0.00006 -0.00072 0.00000 -0.00071 2.14609 A56 2.21171 -0.00025 0.00033 0.00000 0.00033 2.21204 A57 1.92832 -0.00032 -0.00092 0.00000 -0.00090 1.92742 A58 2.09855 0.00056 0.00144 0.00000 0.00146 2.10001 A59 2.25608 -0.00024 -0.00040 0.00000 -0.00038 2.25570 A60 2.06646 -0.00011 0.00010 0.00000 0.00010 2.06656 A61 2.08215 0.00002 0.00063 0.00000 0.00063 2.08278 A62 2.13457 0.00009 -0.00073 0.00000 -0.00073 2.13384 A63 2.12245 -0.00065 -0.00219 0.00000 -0.00219 2.12026 A64 2.09435 0.00018 0.00072 0.00000 0.00072 2.09507 A65 2.06638 0.00047 0.00147 0.00000 0.00147 2.06786 A66 1.99421 0.00073 0.00102 0.00000 0.00102 1.99523 A67 2.12785 -0.00031 -0.00131 0.00000 -0.00131 2.12654 A68 2.16113 -0.00042 0.00028 0.00000 0.00028 2.16141 A69 2.11259 -0.00007 -0.00028 0.00000 -0.00028 2.11232 A70 2.10557 -0.00069 -0.00302 0.00000 -0.00302 2.10255 A71 2.06498 0.00075 0.00334 0.00000 0.00334 2.06832 A72 2.11328 -0.00030 -0.00076 0.00000 -0.00076 2.11252 A73 2.07894 0.00010 0.00025 0.00000 0.00025 2.07919 A74 2.09096 0.00021 0.00052 0.00000 0.00052 2.09148 A75 2.09275 0.00000 -0.00111 0.00000 -0.00111 2.09163 A76 2.09536 0.00018 0.00116 0.00000 0.00116 2.09652 A77 2.09506 -0.00019 -0.00003 0.00000 -0.00003 2.09503 A78 2.09205 0.00015 -0.00061 0.00000 -0.00061 2.09143 A79 2.09676 0.00001 0.00070 0.00000 0.00070 2.09746 A80 2.09438 -0.00016 -0.00008 0.00000 -0.00008 2.09429 A81 2.08928 -0.00025 0.00133 0.00000 0.00133 2.09061 A82 2.09675 -0.00003 -0.00123 0.00000 -0.00123 2.09552 A83 2.09715 0.00028 -0.00009 0.00000 -0.00009 2.09706 A84 3.13809 0.00031 0.00143 0.00000 0.00143 3.13952 A85 3.13839 0.00023 -0.00088 0.00000 -0.00088 3.13751 D1 0.01496 -0.00019 -0.00104 0.00000 -0.00104 0.01392 D2 3.11797 -0.00011 -0.00343 0.00000 -0.00342 3.11455 D3 -0.00739 0.00018 -0.00140 0.00000 -0.00141 -0.00880 D4 -3.12815 0.00006 -0.01257 0.00000 -0.01256 -3.14071 D5 -2.77272 -0.00021 -0.00707 0.00000 -0.00707 -2.77979 D6 -0.69381 -0.00016 -0.00824 0.00000 -0.00823 -0.70204 D7 1.43212 0.00009 -0.00645 0.00000 -0.00646 1.42567 D8 -3.13581 -0.00009 0.00014 0.00000 0.00012 -3.13569 D9 -0.00344 -0.00005 -0.00146 0.00000 -0.00146 -0.00490 D10 -1.00781 0.00013 0.00135 0.00000 0.00135 -1.00646 D11 1.08774 -0.00008 0.00007 0.00000 0.00007 1.08780 D12 3.13429 0.00003 0.00040 0.00000 0.00040 3.13468 D13 2.14517 0.00008 0.00330 0.00000 0.00330 2.14846 D14 -2.04247 -0.00013 0.00202 0.00000 0.00201 -2.04046 D15 0.00408 -0.00002 0.00235 0.00000 0.00235 0.00642 D16 0.00195 -0.00009 0.00108 0.00000 0.00108 0.00303 D17 -3.13641 0.00001 0.00081 0.00000 0.00081 -3.13560 D18 3.13318 -0.00005 -0.00068 0.00000 -0.00069 3.13249 D19 -0.00518 0.00006 -0.00094 0.00000 -0.00096 -0.00614 D20 -0.01815 0.00015 0.00321 0.00000 0.00321 -0.01495 D21 -3.11834 0.00005 0.00562 0.00000 0.00563 -3.11271 D22 0.01252 -0.00001 -0.00440 0.00000 -0.00440 0.00812 D23 -3.13996 -0.00007 0.00345 0.00000 0.00345 -3.13651 D24 0.00392 0.00018 0.00142 0.00000 0.00141 0.00533 D25 -3.13668 -0.00008 0.00030 0.00000 0.00030 -3.13638 D26 0.00042 0.00019 -0.00020 0.00000 -0.00020 0.00022 D27 3.13863 0.00008 0.00009 0.00000 0.00007 3.13870 D28 -0.00282 -0.00023 -0.00080 0.00000 -0.00080 -0.00361 D29 3.13776 0.00003 0.00034 0.00000 0.00034 3.13810 D30 -0.92468 -0.00003 -0.00350 0.00000 -0.00350 -0.92817 D31 1.26436 -0.00001 -0.00459 0.00000 -0.00459 1.25977 D32 -2.97829 -0.00001 -0.00416 0.00000 -0.00417 -2.98245 D33 -2.99282 0.00012 -0.00318 0.00000 -0.00318 -2.99600 D34 -0.80378 0.00014 -0.00428 0.00000 -0.00428 -0.80806 D35 1.23675 0.00014 -0.00385 0.00000 -0.00385 1.23290 D36 1.16363 -0.00015 -0.00221 0.00000 -0.00220 1.16143 D37 -2.93051 -0.00013 -0.00330 0.00000 -0.00330 -2.93381 D38 -0.88998 -0.00012 -0.00287 0.00000 -0.00287 -0.89285 D39 1.14724 -0.00029 0.00115 0.00000 0.00115 1.14839 D40 -0.94136 -0.00011 0.00117 0.00000 0.00117 -0.94018 D41 -3.03688 -0.00013 0.00158 0.00000 0.00158 -3.03531 D42 -3.08807 -0.00006 0.00105 0.00000 0.00106 -3.08702 D43 1.10652 0.00012 0.00107 0.00000 0.00108 1.10759 D44 -0.98901 0.00011 0.00148 0.00000 0.00148 -0.98753 D45 -0.97461 -0.00025 -0.00119 0.00000 -0.00119 -0.97580 D46 -3.06321 -0.00006 -0.00116 0.00000 -0.00117 -3.06438 D47 1.12445 -0.00008 -0.00076 0.00000 -0.00076 1.12368 D48 -3.09898 -0.00005 0.00021 0.00000 0.00021 -3.09878 D49 0.04749 0.00006 0.00246 0.00000 0.00246 0.04995 D50 1.12971 -0.00018 -0.00040 0.00000 -0.00040 1.12931 D51 -2.00701 -0.00006 0.00185 0.00000 0.00185 -2.00515 D52 -0.98994 -0.00021 0.00171 0.00000 0.00171 -0.98823 D53 2.15653 -0.00010 0.00396 0.00000 0.00396 2.16049 D54 1.13445 -0.00006 -0.00337 0.00000 -0.00338 1.13107 D55 -0.97582 -0.00002 -0.00428 0.00000 -0.00428 -0.98010 D56 -3.05650 -0.00008 -0.00377 0.00000 -0.00377 -3.06027 D57 -1.08803 0.00005 -0.00207 0.00000 -0.00207 -1.09011 D58 3.08488 0.00010 -0.00298 0.00000 -0.00298 3.08190 D59 1.00420 0.00004 -0.00247 0.00000 -0.00247 1.00173 D60 -3.11609 -0.00006 -0.00424 0.00000 -0.00425 -3.12034 D61 1.05682 -0.00001 -0.00515 0.00000 -0.00515 1.05167 D62 -1.02386 -0.00007 -0.00464 0.00000 -0.00464 -1.02850 D63 1.93182 -0.00007 -0.00936 0.00000 -0.00935 1.92247 D64 -1.25384 0.00004 -0.01199 0.00000 -0.01199 -1.26583 D65 -2.14704 -0.00016 -0.00983 0.00000 -0.00983 -2.15687 D66 0.95049 -0.00005 -0.01247 0.00000 -0.01247 0.93802 D67 -0.10319 -0.00008 -0.00798 0.00000 -0.00798 -0.11116 D68 2.99434 0.00003 -0.01061 0.00000 -0.01062 2.98372 D69 0.00495 -0.00005 0.00160 0.00000 0.00160 0.00655 D70 -3.13832 0.00005 0.00214 0.00000 0.00214 -3.13619 D71 -3.14130 -0.00016 -0.00055 0.00000 -0.00055 3.14134 D72 -0.00139 -0.00005 -0.00001 0.00000 -0.00001 -0.00140 D73 3.13811 -0.00004 -0.00168 0.00000 -0.00168 3.13643 D74 0.00548 -0.00006 -0.00131 0.00000 -0.00131 0.00418 D75 0.00104 0.00007 0.00042 0.00000 0.00042 0.00146 D76 -3.13158 0.00005 0.00079 0.00000 0.00078 -3.13080 D77 3.14086 0.00010 0.00028 0.00000 0.00028 3.14114 D78 0.00030 0.00008 0.00040 0.00000 0.00040 0.00071 D79 0.00090 0.00001 -0.00024 0.00000 -0.00024 0.00066 D80 -3.13966 -0.00002 -0.00012 0.00000 -0.00012 -3.13978 D81 -0.00026 -0.00004 -0.00055 0.00000 -0.00055 -0.00081 D82 -3.13957 -0.00003 0.00020 0.00000 0.00020 -3.13937 D83 3.13228 -0.00002 -0.00092 0.00000 -0.00092 3.13136 D84 -0.00702 -0.00001 -0.00017 0.00000 -0.00017 -0.00719 D85 -0.00088 -0.00014 0.00351 0.00000 0.00350 0.00263 D86 3.11747 0.00001 0.01595 0.00000 0.01596 3.13343 D87 -3.13070 -0.00008 -0.00499 0.00000 -0.00500 -3.13570 D88 -0.01236 0.00007 0.00745 0.00000 0.00746 -0.00490 D89 2.96970 0.00015 0.14871 0.00000 0.14871 3.11841 D90 -0.17271 0.00013 0.14912 0.00000 0.14912 -0.02358 D91 -0.18420 0.00009 0.15760 0.00000 0.15760 -0.02661 D92 2.95658 0.00007 0.15801 0.00000 0.15801 3.11459 D93 -3.14124 -0.00001 -0.00049 0.00000 -0.00048 3.14146 D94 -0.00001 0.00003 0.00010 0.00000 0.00010 0.00009 D95 -0.00069 0.00001 -0.00060 0.00000 -0.00060 -0.00129 D96 3.14054 0.00005 -0.00002 0.00000 -0.00002 3.14051 D97 3.14094 0.00002 0.00087 0.00000 0.00087 -3.14138 D98 -0.00029 -0.00002 0.00028 0.00000 0.00028 -0.00000 D99 -0.00292 0.00002 0.00013 0.00000 0.00013 -0.00279 D100 3.13904 -0.00002 -0.00046 0.00000 -0.00046 3.13859 D101 3.13127 0.00001 0.00806 0.00000 0.00806 3.13933 D102 -0.02052 0.00003 0.01626 0.00000 0.01626 -0.00426 D103 -0.00952 0.00004 0.00765 0.00000 0.00765 -0.00187 D104 3.12187 0.00006 0.01585 0.00000 0.01585 3.13772 D105 -3.13256 0.00000 -0.00692 0.00000 -0.00692 -3.13948 D106 0.00503 0.00004 -0.00372 0.00000 -0.00372 0.00130 D107 0.00825 -0.00002 -0.00652 0.00000 -0.00652 0.00173 D108 -3.13735 0.00001 -0.00332 0.00000 -0.00332 -3.14067 D109 0.00478 -0.00003 -0.00392 0.00000 -0.00392 0.00086 D110 3.14033 -0.00001 0.00123 0.00000 0.00123 3.14156 D111 -3.12685 -0.00004 -0.01193 0.00000 -0.01193 -3.13878 D112 0.00870 -0.00002 -0.00678 0.00000 -0.00678 0.00192 D113 -0.00225 0.00000 0.00167 0.00000 0.00167 -0.00058 D114 3.13858 -0.00000 0.00259 0.00000 0.00259 3.14117 D115 -3.13981 -0.00003 -0.00155 0.00000 -0.00155 -3.14135 D116 0.00102 -0.00004 -0.00063 0.00000 -0.00063 0.00039 D117 0.00143 0.00000 -0.00110 0.00000 -0.00110 0.00033 D118 3.13997 0.00002 0.00093 0.00000 0.00093 3.14090 D119 -3.13412 -0.00002 -0.00624 0.00000 -0.00624 -3.14036 D120 0.00441 0.00000 -0.00422 0.00000 -0.00422 0.00020 D121 -0.00269 0.00001 0.00221 0.00000 0.00221 -0.00048 D122 -3.14122 -0.00000 0.00018 0.00000 0.00018 -3.14104 D123 3.13967 0.00002 0.00130 0.00000 0.00130 3.14097 D124 0.00114 -0.00000 -0.00073 0.00000 -0.00073 0.00041 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.555386 0.001800 NO RMS Displacement 0.082628 0.001200 NO Predicted change in Energy=-1.296914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757930 -1.717174 2.540894 2 9 0 -3.587421 -1.151986 1.738479 3 9 0 -7.057432 -1.189487 -1.418103 4 8 0 -0.917653 0.320087 -1.298107 5 7 0 -2.155513 2.073862 0.739495 6 7 0 1.563585 -1.009039 0.206572 7 7 0 -1.848948 2.817637 -0.357880 8 7 0 -3.471176 3.824920 0.838822 9 7 0 8.728776 0.884997 -1.622455 10 6 0 -1.589177 -0.194433 -0.159217 11 6 0 -0.886169 -1.549376 0.223814 12 6 0 -1.457380 0.820921 1.010241 13 6 0 -3.074700 -0.463068 -0.485567 14 6 0 -0.809661 -2.512793 -0.974227 15 6 0 0.486091 -1.368079 0.833446 16 6 0 -3.995252 -0.925333 0.455698 17 6 0 -3.574245 -0.256862 -1.776810 18 6 0 2.671879 -0.966785 1.034224 19 6 0 -5.328380 -1.177261 0.179390 20 6 0 -4.905629 -0.494097 -2.108908 21 6 0 -3.123191 2.694926 1.438795 22 6 0 2.419866 -1.318125 2.336871 23 6 0 -5.757361 -0.951376 -1.118201 24 6 0 3.977642 -0.569737 0.476582 25 6 0 -2.666497 3.853623 -0.255193 26 6 0 5.125809 -0.485500 1.283772 27 6 0 4.095705 -0.265537 -0.890545 28 6 0 6.348909 -0.113904 0.749235 29 6 0 5.314193 0.107740 -1.437372 30 6 0 6.451595 0.185987 -0.619501 31 6 0 7.708954 0.570093 -1.174940 32 1 0 -1.512514 -2.007893 0.989755 33 1 0 -0.401345 1.046226 1.160331 34 1 0 -1.866716 0.418580 1.933761 35 1 0 -0.174549 -2.106520 -1.760447 36 1 0 -1.803288 -2.698508 -1.384929 37 1 0 -0.392515 -3.467860 -0.648795 38 1 0 -1.098453 1.276041 -1.352590 39 1 0 -2.893480 0.091380 -2.540990 40 1 0 -6.000594 -1.533847 0.948435 41 1 0 -5.274000 -0.330921 -3.113601 42 1 0 -3.530765 2.299159 2.355778 43 1 0 3.099608 -1.374378 3.171805 44 1 0 -2.677986 4.644794 -0.989091 45 1 0 5.070801 -0.709143 2.341133 46 1 0 3.219314 -0.326059 -1.520755 47 1 0 7.223616 -0.053757 1.384264 48 1 0 5.389319 0.338683 -2.492592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454815 0.000000 3 F 8.776787 4.691098 0.000000 4 O 4.657890 4.302966 6.323773 0.000000 5 N 5.109319 3.668027 6.271642 2.959703 0.000000 6 N 2.568967 5.375876 8.774627 3.191736 4.860039 7 N 5.980236 4.814033 6.656533 2.826498 1.360668 8 N 7.176154 5.058902 6.565000 4.834335 2.192496 9 N 9.361579 12.928027 15.923241 9.668397 11.200890 10 C 3.888219 2.917385 5.698837 1.418713 2.504712 11 C 2.846063 3.122322 6.396085 2.410836 3.873630 12 C 3.700327 2.993288 6.426445 2.422934 1.459641 13 C 5.041953 2.384087 4.154451 2.434421 2.963393 14 C 3.930193 4.114185 6.401782 2.853379 5.077948 15 C 1.763842 4.178430 7.874396 3.060053 4.339799 16 C 5.250504 1.365000 3.599702 3.754800 3.529922 17 C 6.288307 3.627489 3.623680 2.760346 3.711720 18 C 2.548792 6.301516 10.036085 4.469960 5.712802 19 C 6.550677 2.337164 2.354093 4.886672 4.577183 20 C 7.429163 4.119815 2.364537 4.150210 4.719210 21 C 5.978658 3.886393 6.223246 4.242039 1.345787 22 C 1.721307 6.039302 10.194880 5.199600 5.915343 23 C 7.511620 3.592980 1.355295 5.007171 5.057312 24 C 3.993062 7.691656 11.213687 5.282539 6.683811 25 C 7.111862 5.466164 6.787167 4.078235 2.101918 26 C 4.709113 8.750505 12.499084 6.621065 7.737197 27 C 5.002276 8.168720 11.203770 5.063874 6.870775 28 C 6.086014 10.039267 13.622931 7.561937 8.781322 29 C 6.317946 9.534761 12.439465 6.237018 8.025017 30 C 6.784390 10.398658 13.602335 7.401642 8.915899 31 C 8.207055 11.792441 14.872842 8.631108 10.160418 32 H 2.765043 2.366095 6.100303 3.317780 4.139661 33 H 3.299432 3.913755 7.479989 2.614912 2.076113 34 H 3.437852 2.337870 6.384701 3.369776 2.061463 35 H 4.418443 4.980092 6.952139 2.579610 5.258281 36 H 4.789043 3.915424 5.466652 3.147031 5.235719 37 H 3.816090 4.611917 7.085474 3.878907 5.978812 38 H 5.250210 4.652417 6.449229 0.974425 2.476028 39 H 6.513770 4.510141 4.498888 2.345412 3.903385 40 H 6.946018 2.567760 2.614574 5.858354 5.276729 41 H 8.383268 5.202055 2.606239 4.764199 5.509473 42 H 5.878614 3.506375 6.232994 4.908763 2.134115 43 H 2.449289 6.842531 11.147507 6.244174 6.739642 44 H 8.046176 6.470654 7.307697 4.679460 3.141764 45 H 4.433609 8.690460 12.706558 7.082722 7.907589 46 H 4.948798 7.591864 10.313465 4.193039 6.305324 47 H 6.775681 10.872447 14.597654 8.579926 9.639012 48 H 7.142289 10.035233 12.586161 6.419114 8.389381 6 7 8 9 10 6 N 0.000000 7 N 5.158241 0.000000 8 N 7.008261 2.253517 0.000000 9 N 7.633653 10.826933 12.788270 0.000000 10 C 3.276782 3.029772 4.548978 10.476945 0.000000 11 C 2.508696 4.509558 5.995294 10.088708 1.573786 12 C 3.622274 2.451929 3.620603 10.521072 1.554332 13 C 4.721317 3.504540 4.505335 11.934481 1.544489 14 C 3.047599 5.465664 7.108967 10.146277 2.578115 15 C 1.297257 4.938815 6.528953 8.890987 2.582550 16 C 5.565047 4.390713 4.794407 13.019098 2.588732 17 C 5.558496 3.800336 4.849030 12.356860 2.561444 18 C 1.383874 6.057861 7.793314 6.868263 4.491929 19 C 6.894071 5.324877 5.376419 14.321423 3.881010 20 C 6.890381 4.834974 5.422239 13.712605 3.858749 21 C 6.099476 2.206081 1.325876 12.374013 3.640775 22 C 2.316663 6.526024 7.962377 7.767390 4.854438 23 C 7.440068 5.482631 5.645315 14.610773 4.343543 24 C 2.468514 6.791155 8.656160 5.394022 5.615565 25 C 6.461603 1.323706 1.358381 11.854720 4.190058 26 C 3.758176 7.890055 9.627348 4.827607 6.874444 27 C 2.857987 6.717782 8.773838 4.829572 5.732171 28 C 4.898477 8.776361 10.580947 3.505208 7.990306 29 C 4.244621 7.734303 9.807201 3.506816 7.027198 30 C 5.099326 8.711662 10.669111 2.584585 8.062915 31 C 6.493673 9.852540 11.817125 1.157355 9.384639 32 H 3.327683 5.021459 6.154742 10.957941 2.148174 33 H 2.999120 2.745618 4.153116 9.546150 2.165962 34 H 4.097347 3.317742 3.921267 11.186093 2.198493 35 H 2.845125 5.386848 7.266769 9.393476 2.867261 36 H 4.089378 5.611129 7.090983 11.127546 2.796176 37 H 3.256345 6.458584 8.054551 10.153488 3.519518 38 H 3.839144 1.982224 4.114473 9.838707 1.956334 39 H 5.350276 3.645476 5.069141 11.685476 2.730520 40 H 7.618569 6.154514 5.926749 15.146439 4.741468 41 H 7.631249 5.407254 6.011892 14.134344 4.724926 42 H 6.443265 3.234388 2.152360 12.966207 4.038931 43 H 3.359381 7.383757 8.697741 7.731574 5.871344 44 H 7.168429 2.103386 2.154671 12.027112 5.029146 45 H 4.116654 8.222273 9.786727 5.624241 7.132460 46 H 2.488284 6.076379 8.219543 5.641912 4.999270 47 H 5.859648 9.674265 11.389478 3.491006 8.948042 48 H 4.872173 7.943218 10.087642 3.493933 7.377551 11 12 13 14 15 11 C 0.000000 12 C 2.561846 0.000000 13 C 2.544200 2.549862 0.000000 14 C 1.539262 3.933358 3.093633 0.000000 15 C 1.512487 2.932586 3.903597 2.501404 0.000000 16 C 3.179560 3.130131 1.395380 3.835715 4.518977 17 C 3.591496 3.662019 1.399777 3.657361 4.953238 18 C 3.695386 4.499694 5.965456 4.306406 2.231371 19 C 4.457991 4.434827 2.455873 4.851113 5.854252 20 C 4.765634 4.832058 2.447141 4.705273 6.204187 21 C 4.949197 2.543714 3.698439 6.188331 5.468215 22 C 3.930439 4.622608 6.235987 4.777075 2.449953 23 C 5.087939 5.114797 2.799168 5.190231 6.554637 24 C 4.967921 5.635440 7.118471 5.366430 3.599393 25 C 5.708889 3.501509 4.342064 6.670540 6.195976 26 C 6.196710 6.717136 8.389243 6.666204 4.744336 27 C 5.263944 5.969098 7.184548 5.396274 4.149344 28 C 7.394795 7.866395 9.510577 7.744037 5.996056 29 C 6.629484 7.235581 8.461990 6.677071 5.535813 30 C 7.587190 8.100067 9.549320 7.754681 6.333516 31 C 8.962410 9.426537 10.854946 9.061527 7.743376 32 H 1.090510 2.829426 2.646409 2.146195 2.104332 33 H 2.801654 1.090183 3.483357 4.170093 2.592926 34 H 2.785362 1.087348 2.844235 4.262242 3.152546 35 H 2.180391 4.229927 3.568912 1.089297 2.776693 36 H 2.179373 4.271168 2.724432 1.091083 3.454343 37 H 2.164653 4.720168 4.031071 1.091819 2.716260 38 H 3.242390 2.432885 2.771603 3.818615 3.779008 39 H 3.790188 3.899469 2.136591 3.684938 4.993831 40 H 5.165526 5.117573 3.429837 5.621454 6.489821 41 H 5.645886 5.735800 3.429424 5.409973 7.059286 42 H 5.133262 2.880032 3.988877 6.453543 5.648120 43 H 4.960614 5.500712 7.233874 5.811019 3.506912 44 H 6.561210 4.484329 5.147929 7.397426 7.034747 45 H 6.377657 6.835898 8.625541 6.987459 4.871024 46 H 4.625474 5.439942 6.380047 4.616615 3.754807 47 H 8.327792 8.732963 10.474689 8.725988 6.886587 48 H 7.094037 7.705820 8.735592 6.990257 6.165810 16 17 18 19 20 16 C 0.000000 17 C 2.368162 0.000000 18 C 6.692313 6.886215 0.000000 19 C 1.384573 2.784033 8.048551 0.000000 20 C 2.755350 1.392535 8.217137 2.425229 0.000000 21 C 3.851395 4.388236 6.866924 4.630637 5.092460 22 C 6.696779 7.346973 1.372531 8.044245 8.608534 23 C 2.362809 2.383718 8.699727 1.385205 1.384215 24 C 7.980848 7.887120 1.474323 9.330565 9.252188 25 C 5.010925 4.476093 7.307338 5.708264 5.229975 26 C 9.169128 9.225528 2.513102 10.535096 10.589622 27 C 8.228687 7.720989 2.494748 9.528346 9.086290 28 C 10.380090 10.240622 3.785390 11.739444 11.618010 29 C 9.555979 8.902386 3.774283 10.841102 10.259529 30 C 10.560668 10.102126 4.283684 11.885474 11.474641 31 C 11.911496 11.329461 5.710913 13.223446 12.693798 32 H 2.760642 3.869202 4.312195 3.988417 4.838029 33 H 4.159294 4.515764 3.675979 5.493798 5.774867 34 H 2.919150 4.140073 4.829829 4.196146 5.139177 35 H 4.572120 3.870328 4.148654 5.584663 5.010435 36 H 3.367012 3.041627 5.373852 4.145788 3.874028 37 H 4.545775 4.659005 4.298656 5.504134 5.598517 38 H 4.062930 2.942669 4.994251 5.124250 4.266145 39 H 3.350783 1.081058 6.698887 3.865055 2.139678 40 H 2.152783 3.865853 8.691415 1.081876 3.409893 41 H 3.837762 2.163715 8.985864 3.400447 1.082466 42 H 3.771392 4.859364 7.133420 4.478123 5.442972 43 H 7.610251 8.383194 2.217732 8.945635 9.630402 44 H 5.903297 5.044800 8.012782 6.502788 5.711792 45 H 9.262555 9.586387 2.743941 10.631802 10.926035 46 H 7.504363 6.798735 2.690378 8.756603 8.147936 47 H 11.290921 11.252886 4.655584 12.659644 12.629914 48 H 9.917677 9.011797 4.639737 11.149288 10.335699 21 22 23 24 25 21 C 0.000000 22 C 6.901928 0.000000 23 C 5.174225 8.884767 0.000000 24 C 7.874370 2.539179 9.872146 0.000000 25 C 2.102556 7.703043 5.778082 8.015372 0.000000 26 C 8.842236 3.020664 11.154815 1.406037 9.050769 27 C 8.142643 3.785842 9.879530 1.405529 7.943458 28 C 9.903823 4.405465 12.278048 2.430027 9.900894 29 C 9.281989 4.965393 11.126675 2.430753 8.894976 30 C 10.109792 5.220856 12.271956 2.809442 9.834830 31 C 11.343804 6.623642 13.552112 4.236676 10.921424 32 H 4.991235 4.213563 4.855763 5.698548 6.102371 33 H 3.194402 3.864406 6.153782 4.717454 3.875061 34 H 2.646785 4.642568 5.131118 6.103824 4.150986 35 H 6.479470 4.913306 5.737128 4.960513 6.633167 36 H 6.229342 5.795885 4.331087 6.435529 6.704614 37 H 7.056526 4.630880 5.944292 5.363195 7.676589 38 H 3.728892 5.720174 5.169308 5.702587 3.210448 39 H 4.761293 7.349278 3.363552 7.533600 4.408046 40 H 5.138329 8.536887 2.160885 10.035803 6.449012 41 H 5.874185 9.480390 2.144813 9.926697 5.699121 42 H 1.078706 6.963843 5.252832 8.254581 3.159190 43 H 7.634512 1.078113 9.850329 2.946629 8.504367 44 H 3.145604 8.520946 6.388766 8.581195 1.079208 45 H 8.918711 2.719987 11.369906 2.165867 9.350161 46 H 7.623166 4.062585 9.007428 2.150301 7.328995 47 H 10.705823 5.057875 13.250427 3.409761 10.759637 48 H 9.668015 5.906469 11.304940 3.410872 9.069560 26 27 28 29 30 26 C 0.000000 27 C 2.416020 0.000000 28 C 1.385564 2.790843 0.000000 29 C 2.791423 1.386747 2.429200 0.000000 30 C 2.414757 2.414034 1.404962 1.403111 0.000000 31 C 3.719164 3.719506 2.453574 2.453064 1.427235 32 H 6.816997 6.166316 8.089933 7.547899 8.416047 33 H 5.736797 5.113733 6.861547 6.347927 7.132363 34 H 7.080625 6.632887 8.317641 7.938930 8.704456 35 H 6.323667 4.730857 7.268049 5.927361 7.103741 36 H 7.748016 6.400146 8.814372 7.650902 8.777772 37 H 6.563626 5.518825 7.658349 6.780360 7.758434 38 H 6.985332 5.437759 7.862113 6.518753 7.663476 39 H 8.903403 7.190276 9.812721 8.281554 9.541043 40 H 11.180712 10.340488 12.432463 11.679524 12.667804 41 H 11.292334 9.630037 12.249923 10.729026 11.999054 42 H 9.156407 8.676366 10.296204 9.870339 10.628513 43 H 2.908653 4.327173 4.244479 5.324056 5.295712 44 H 9.611713 8.366836 10.351417 9.201127 10.166947 45 H 1.082152 3.404606 2.126501 3.873452 3.387212 46 H 3.394925 1.081151 3.871981 2.140947 3.394421 47 H 2.144131 3.873427 1.082585 3.410807 2.160687 48 H 3.874227 2.145943 3.411025 1.082806 2.158754 31 32 33 34 35 31 C 0.000000 32 H 9.816689 0.000000 33 H 8.453232 3.254449 0.000000 34 H 10.068786 2.627618 1.771849 0.000000 35 H 8.346058 3.059982 4.303741 4.784008 0.000000 36 H 10.060347 2.490106 4.739918 4.553456 1.773204 37 H 9.067287 2.463889 4.863125 4.893596 1.771023 38 H 8.837439 4.054904 2.617928 3.482179 3.530108 39 H 10.700788 4.333610 4.563140 4.602684 3.582262 40 H 14.031642 4.513235 6.168733 4.676727 6.450488 41 H 13.157785 5.813651 6.626145 6.135731 5.566702 42 H 11.907431 4.948742 3.576619 2.546318 6.900544 43 H 6.627310 5.141434 4.707655 5.423267 5.965169 44 H 11.159133 7.037925 4.769989 5.202125 7.241714 45 H 4.578107 6.844925 5.866855 7.040373 6.803624 46 H 4.591247 5.614394 4.709624 6.193212 3.840025 47 H 2.678483 8.960706 7.707148 9.119166 8.296739 48 H 2.677772 8.078889 6.883040 8.499943 6.121411 36 37 38 39 40 36 H 0.000000 37 H 1.767505 0.000000 38 H 4.036691 4.847501 0.000000 39 H 3.210680 4.743776 2.457202 0.000000 40 H 4.941498 6.143460 6.100916 4.946879 0.000000 41 H 4.543084 6.304327 4.808189 2.484571 4.298268 42 H 6.477171 7.220428 4.551363 5.409137 4.772065 43 H 6.823162 5.583420 6.717036 8.408423 9.369230 44 H 7.405799 8.435302 3.738389 4.815434 7.278003 45 H 8.068098 6.811608 7.459506 9.375805 11.189080 46 H 5.556391 4.865854 4.608482 6.211391 9.620933 47 H 9.805515 8.590395 8.860901 10.852849 13.313915 48 H 7.885748 7.163725 6.653527 8.286631 12.044797 41 42 43 44 45 41 H 0.000000 42 H 6.314293 0.000000 43 H 10.521997 7.623819 0.000000 44 H 6.000880 4.173414 9.323308 0.000000 45 H 11.700943 9.112465 2.240124 9.989931 0.000000 46 H 8.641386 8.214794 4.809722 7.731119 4.299876 47 H 13.285255 11.051550 4.684740 11.213872 2.445351 48 H 10.702354 10.340118 6.345293 9.267390 4.956237 46 47 48 46 H 0.000000 47 H 4.954566 0.000000 48 H 2.468860 4.306816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701247 0.0613582 0.0586533 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3071.8137229345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.41D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000333 0.004061 -0.001330 Rot= 0.999995 0.003207 0.000241 -0.000361 Ang= 0.37 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3231 577. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3156 592. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82529979 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000370760 0.000390673 -0.000386062 2 9 0.000058171 -0.000134774 -0.000066151 3 9 -0.000958349 -0.000169472 -0.000191041 4 8 -0.000211169 0.000216550 -0.000052051 5 7 0.000016853 0.000406476 0.000562413 6 7 0.000510024 0.000213979 0.000188591 7 7 0.000413326 -0.000258833 -0.000422473 8 7 -0.000080983 0.000750132 0.000106382 9 7 -0.000548214 -0.000306542 0.000143669 10 6 -0.000017234 -0.000590305 0.000804073 11 6 -0.000027107 0.000712745 -0.000539320 12 6 0.000007953 -0.000027542 -0.000460057 13 6 0.000137410 0.000368777 -0.000758453 14 6 -0.000003909 0.000048692 0.000178704 15 6 0.000112763 -0.000456898 0.000416008 16 6 0.000412546 -0.000031131 0.000413810 17 6 0.000443786 -0.000093203 0.000355312 18 6 -0.000028797 0.000349588 -0.000336181 19 6 -0.000853453 -0.000061902 -0.000472953 20 6 -0.000683215 -0.000200576 -0.000045111 21 6 0.000307852 -0.000478191 -0.000672177 22 6 -0.000161752 -0.000437987 0.000152812 23 6 0.001572146 0.000256198 0.000450992 24 6 -0.000048093 0.000027170 -0.000302273 25 6 -0.000269785 -0.000567810 0.000189770 26 6 -0.000063290 0.000154690 -0.000480067 27 6 -0.000312969 -0.000206952 0.000697457 28 6 -0.000501774 -0.000009166 -0.000508500 29 6 0.000297451 -0.000060543 0.000541674 30 6 0.000022271 -0.000149190 0.000050501 31 6 0.001019741 0.000575575 -0.000267503 32 1 -0.000167386 -0.000343115 0.000314416 33 1 0.000034656 0.000070953 -0.000038698 34 1 0.000011849 -0.000114118 0.000082221 35 1 -0.000034311 0.000081379 0.000106214 36 1 -0.000185308 0.000026382 -0.000077179 37 1 0.000079537 -0.000101278 -0.000096300 38 1 -0.000093534 -0.000052484 0.000072378 39 1 0.000185259 0.000054043 -0.000014932 40 1 0.000127183 0.000017167 0.000009195 41 1 0.000098369 0.000022296 0.000102825 42 1 -0.000148948 0.000051999 0.000118864 43 1 0.000041518 0.000008455 -0.000077419 44 1 -0.000066449 0.000124650 0.000084586 45 1 -0.000072592 -0.000094370 0.000226358 46 1 -0.000194534 -0.000024805 -0.000046799 47 1 0.000112172 0.000040392 -0.000068604 48 1 0.000081080 0.000002227 0.000011079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572146 RMS 0.000348685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991359 RMS 0.000197347 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 20 21 18 22 24 25 26 DE= -2.18D-05 DEPred=-1.30D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.4507D-01 9.3456D-01 Trust test= 1.68D+00 RLast= 3.12D-01 DXMaxT set to 4.45D-01 ITU= 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00183 0.00308 0.00440 0.00648 Eigenvalues --- 0.00724 0.00890 0.01181 0.01382 0.01487 Eigenvalues --- 0.01522 0.01756 0.01777 0.02021 0.02050 Eigenvalues --- 0.02083 0.02110 0.02118 0.02135 0.02143 Eigenvalues --- 0.02155 0.02160 0.02165 0.02193 0.02209 Eigenvalues --- 0.02229 0.02242 0.02280 0.02284 0.02311 Eigenvalues --- 0.02364 0.02454 0.02469 0.02756 0.03444 Eigenvalues --- 0.03754 0.04719 0.04816 0.05309 0.05455 Eigenvalues --- 0.05563 0.05677 0.05990 0.06509 0.07289 Eigenvalues --- 0.07860 0.08170 0.09274 0.10162 0.12264 Eigenvalues --- 0.12788 0.14704 0.15357 0.15965 0.15987 Eigenvalues --- 0.16001 0.16005 0.16006 0.16017 0.16017 Eigenvalues --- 0.16034 0.16061 0.16263 0.16612 0.17300 Eigenvalues --- 0.17892 0.18096 0.19463 0.20123 0.21770 Eigenvalues --- 0.22028 0.22570 0.22740 0.23549 0.23674 Eigenvalues --- 0.24068 0.24238 0.24607 0.24873 0.24971 Eigenvalues --- 0.25059 0.25401 0.25849 0.26268 0.26503 Eigenvalues --- 0.27334 0.28059 0.28516 0.28860 0.30511 Eigenvalues --- 0.31101 0.31727 0.33962 0.34518 0.34590 Eigenvalues --- 0.34686 0.34902 0.35005 0.35315 0.35431 Eigenvalues --- 0.35614 0.35639 0.35707 0.35730 0.35790 Eigenvalues --- 0.35940 0.36002 0.36143 0.36385 0.37631 Eigenvalues --- 0.38119 0.38904 0.40981 0.41351 0.42272 Eigenvalues --- 0.42809 0.43014 0.44010 0.44797 0.45206 Eigenvalues --- 0.45901 0.46256 0.46787 0.47122 0.47539 Eigenvalues --- 0.47822 0.48112 0.48998 0.50772 0.51503 Eigenvalues --- 0.52126 0.54421 0.55027 0.56539 0.62402 Eigenvalues --- 0.64484 0.80580 1.33389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-5.43299711D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.05507 0.35906 0.00000 0.00000 0.58587 Iteration 1 RMS(Cart)= 0.01949433 RMS(Int)= 0.00010621 Iteration 2 RMS(Cart)= 0.00020894 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33318 -0.00051 -0.00212 0.00000 -0.00212 3.33106 R2 3.25280 0.00008 -0.00035 0.00000 -0.00035 3.25245 R3 2.57948 -0.00002 -0.00013 0.00000 -0.00013 2.57935 R4 2.56114 0.00099 0.00266 0.00000 0.00266 2.56379 R5 2.68098 -0.00010 0.00057 0.00000 0.00057 2.68155 R6 1.84140 -0.00004 0.00019 0.00000 0.00019 1.84159 R7 2.57129 0.00008 0.00071 0.00000 0.00071 2.57200 R8 2.75832 -0.00005 0.00053 0.00000 0.00053 2.75885 R9 2.54317 -0.00025 -0.00122 0.00000 -0.00122 2.54195 R10 2.45146 0.00011 -0.00030 0.00000 -0.00030 2.45116 R11 2.61514 -0.00050 -0.00053 0.00000 -0.00053 2.61462 R12 2.50144 0.00018 0.00011 0.00000 0.00011 2.50155 R13 2.50554 0.00022 0.00059 0.00000 0.00059 2.50614 R14 2.56697 -0.00012 -0.00040 0.00000 -0.00040 2.56657 R15 2.18708 -0.00062 -0.00061 0.00000 -0.00061 2.18647 R16 2.97402 -0.00062 -0.00221 0.00000 -0.00221 2.97182 R17 2.93726 -0.00035 -0.00079 0.00000 -0.00079 2.93647 R18 2.91866 -0.00048 -0.00026 0.00000 -0.00026 2.91840 R19 2.90878 -0.00013 0.00002 0.00000 0.00002 2.90881 R20 2.85819 -0.00011 -0.00015 0.00000 -0.00015 2.85803 R21 2.06076 0.00046 0.00097 0.00000 0.00097 2.06174 R22 2.06015 0.00004 0.00000 0.00000 0.00000 2.06015 R23 2.05479 0.00011 0.00033 0.00000 0.00033 2.05512 R24 2.63689 0.00012 0.00040 0.00000 0.00040 2.63729 R25 2.64519 -0.00047 -0.00078 0.00000 -0.00078 2.64442 R26 2.05847 -0.00007 -0.00011 0.00000 -0.00011 2.05836 R27 2.06185 0.00019 0.00048 0.00000 0.00048 2.06233 R28 2.06324 0.00009 0.00012 0.00000 0.00012 2.06336 R29 2.61646 0.00040 0.00100 0.00000 0.00100 2.61747 R30 2.63151 0.00032 0.00068 0.00000 0.00068 2.63219 R31 2.04290 0.00014 0.00024 0.00000 0.00024 2.04314 R32 2.59371 0.00023 0.00068 0.00000 0.00067 2.59438 R33 2.78607 -0.00020 -0.00024 0.00000 -0.00024 2.78583 R34 2.61766 -0.00038 -0.00117 0.00000 -0.00117 2.61648 R35 2.04445 -0.00008 -0.00022 0.00000 -0.00022 2.04423 R36 2.61579 -0.00021 -0.00073 0.00000 -0.00073 2.61505 R37 2.04556 -0.00013 -0.00035 0.00000 -0.00035 2.04521 R38 2.03846 0.00014 0.00032 0.00000 0.00032 2.03878 R39 2.03734 -0.00003 -0.00025 0.00000 -0.00025 2.03709 R40 2.65702 -0.00028 0.00010 0.00000 0.00010 2.65713 R41 2.65607 -0.00069 -0.00089 0.00000 -0.00089 2.65518 R42 2.03941 0.00004 0.00015 0.00000 0.00015 2.03956 R43 2.61834 0.00009 -0.00034 0.00000 -0.00034 2.61800 R44 2.04497 0.00024 0.00075 0.00000 0.00075 2.04572 R45 2.62057 0.00039 0.00057 0.00000 0.00057 2.62114 R46 2.04308 0.00019 0.00020 0.00000 0.00020 2.04328 R47 2.65499 -0.00042 -0.00056 0.00000 -0.00056 2.65443 R48 2.04579 0.00005 0.00022 0.00000 0.00022 2.04601 R49 2.65149 -0.00026 -0.00061 0.00000 -0.00061 2.65088 R50 2.04621 -0.00000 0.00015 0.00000 0.00015 2.04635 R51 2.69708 0.00054 0.00095 0.00000 0.00095 2.69804 A1 1.55898 -0.00009 0.00004 0.00000 0.00003 1.55901 A2 1.88899 -0.00021 0.00006 0.00000 0.00006 1.88905 A3 2.10720 -0.00049 -0.00102 0.00000 -0.00102 2.10619 A4 1.90585 0.00010 0.00008 0.00000 0.00008 1.90592 A5 2.27007 0.00039 0.00098 0.00000 0.00098 2.27105 A6 1.96561 0.00003 0.00042 0.00000 0.00042 1.96603 A7 1.79886 -0.00029 -0.00028 0.00000 -0.00028 1.79858 A8 1.79977 -0.00032 -0.00020 0.00000 -0.00020 1.79957 A9 1.87148 0.00022 -0.00043 0.00000 -0.00043 1.87106 A10 1.90386 -0.00036 -0.00116 0.00000 -0.00116 1.90270 A11 1.92700 -0.00014 -0.00185 0.00000 -0.00185 1.92515 A12 1.91921 0.00022 0.00241 0.00000 0.00241 1.92163 A13 1.90850 -0.00026 0.00077 0.00000 0.00077 1.90928 A14 1.93281 0.00032 0.00024 0.00000 0.00024 1.93305 A15 1.95157 -0.00026 -0.00134 0.00000 -0.00134 1.95023 A16 1.98252 -0.00004 0.00056 0.00000 0.00056 1.98307 A17 1.85081 0.00018 0.00242 0.00000 0.00242 1.85324 A18 1.92159 0.00025 0.00106 0.00000 0.00106 1.92265 A19 1.88815 -0.00003 -0.00110 0.00000 -0.00110 1.88705 A20 1.86336 -0.00011 -0.00168 0.00000 -0.00168 1.86168 A21 1.96126 -0.00045 -0.00011 0.00000 -0.00011 1.96116 A22 1.88751 -0.00002 -0.00119 0.00000 -0.00119 1.88632 A23 1.87036 0.00032 0.00081 0.00000 0.00081 1.87117 A24 1.89729 0.00010 0.00092 0.00000 0.00092 1.89821 A25 1.94485 0.00010 -0.00045 0.00000 -0.00045 1.94440 A26 1.90097 -0.00005 -0.00001 0.00000 -0.00001 1.90095 A27 2.15270 -0.00010 -0.00062 0.00000 -0.00062 2.15208 A28 2.10894 -0.00010 0.00002 0.00000 0.00002 2.10896 A29 2.02153 0.00020 0.00060 0.00000 0.00060 2.02213 A30 1.93618 -0.00021 -0.00112 0.00000 -0.00112 1.93506 A31 1.93290 -0.00005 -0.00041 0.00000 -0.00041 1.93249 A32 1.91187 0.00023 0.00169 0.00000 0.00169 1.91357 A33 1.89945 0.00007 -0.00043 0.00000 -0.00043 1.89902 A34 1.89507 -0.00001 -0.00011 0.00000 -0.00011 1.89497 A35 1.88730 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2.10076 A54 1.92505 0.00018 0.00024 0.00000 0.00024 1.92529 A55 2.14609 0.00005 0.00101 0.00000 0.00101 2.14711 A56 2.21204 -0.00023 -0.00126 0.00000 -0.00126 2.21078 A57 1.92742 -0.00001 0.00019 0.00000 0.00020 1.92762 A58 2.10001 0.00008 0.00022 0.00000 0.00023 2.10025 A59 2.25570 -0.00008 -0.00045 0.00000 -0.00043 2.25527 A60 2.06656 -0.00015 -0.00073 0.00000 -0.00073 2.06583 A61 2.08278 -0.00008 -0.00082 0.00000 -0.00082 2.08196 A62 2.13384 0.00024 0.00155 0.00000 0.00155 2.13539 A63 2.12026 0.00037 0.00192 0.00000 0.00192 2.12218 A64 2.09507 -0.00023 -0.00083 0.00000 -0.00083 2.09424 A65 2.06786 -0.00014 -0.00109 0.00000 -0.00109 2.06677 A66 1.99523 0.00033 0.00016 0.00000 0.00016 1.99539 A67 2.12654 -0.00002 0.00103 0.00000 0.00103 2.12758 A68 2.16141 -0.00032 -0.00120 0.00000 -0.00120 2.16021 A69 2.11232 0.00009 0.00028 0.00000 0.00028 2.11260 A70 2.10255 -0.00011 0.00113 0.00000 0.00114 2.10369 A71 2.06832 0.00003 -0.00143 0.00000 -0.00142 2.06689 A72 2.11252 -0.00003 0.00024 0.00000 0.00024 2.11276 A73 2.07919 -0.00006 -0.00020 0.00000 -0.00020 2.07899 A74 2.09148 0.00009 -0.00004 0.00000 -0.00004 2.09143 A75 2.09163 0.00027 0.00132 0.00000 0.00132 2.09295 A76 2.09652 -0.00001 -0.00054 0.00000 -0.00054 2.09598 A77 2.09503 -0.00027 -0.00078 0.00000 -0.00078 2.09425 A78 2.09143 0.00031 0.00119 0.00000 0.00120 2.09263 A79 2.09746 -0.00007 -0.00053 0.00000 -0.00053 2.09692 A80 2.09429 -0.00024 -0.00066 0.00000 -0.00066 2.09363 A81 2.09061 -0.00050 -0.00195 0.00000 -0.00195 2.08866 A82 2.09552 0.00024 0.00140 0.00000 0.00140 2.09692 A83 2.09706 0.00025 0.00055 0.00000 0.00055 2.09761 A84 3.13952 0.00016 0.00090 0.00000 0.00090 3.14042 A85 3.13751 0.00027 0.00317 0.00000 0.00317 3.14068 D1 0.01392 -0.00017 -0.00263 0.00000 -0.00263 0.01129 D2 3.11455 -0.00005 0.00137 0.00000 0.00137 3.11592 D3 -0.00880 0.00018 0.00319 0.00000 0.00319 -0.00561 D4 -3.14071 0.00005 0.00323 0.00000 0.00324 -3.13747 D5 -2.77979 -0.00018 0.00488 0.00000 0.00488 -2.77491 D6 -0.70204 0.00001 0.00688 0.00000 0.00688 -0.69517 D7 1.42567 0.00009 0.00524 0.00000 0.00524 1.43091 D8 -3.13569 -0.00006 -0.00268 0.00000 -0.00268 -3.13838 D9 -0.00490 0.00003 0.00159 0.00000 0.00159 -0.00332 D10 -1.00646 0.00015 0.00006 0.00000 0.00006 -1.00640 D11 1.08780 -0.00001 0.00035 0.00000 0.00035 1.08815 D12 3.13468 0.00009 0.00014 0.00000 0.00014 3.13482 D13 2.14846 0.00005 -0.00521 0.00000 -0.00521 2.14326 D14 -2.04046 -0.00012 -0.00492 0.00000 -0.00492 -2.04538 D15 0.00642 -0.00002 -0.00513 0.00000 -0.00513 0.00130 D16 0.00303 -0.00014 -0.00258 0.00000 -0.00258 0.00045 D17 -3.13560 -0.00003 -0.00130 0.00000 -0.00130 -3.13690 D18 3.13249 -0.00005 0.00221 0.00000 0.00221 3.13470 D19 -0.00614 0.00007 0.00348 0.00000 0.00348 -0.00265 D20 -0.01495 0.00011 0.00127 0.00000 0.00127 -0.01367 D21 -3.11271 -0.00001 -0.00292 0.00000 -0.00292 -3.11563 D22 0.00812 0.00003 0.00128 0.00000 0.00128 0.00940 D23 -3.13651 -0.00003 -0.00127 0.00000 -0.00127 -3.13778 D24 0.00533 0.00009 -0.00012 0.00000 -0.00012 0.00521 D25 -3.13638 -0.00009 -0.00154 0.00000 -0.00154 -3.13792 D26 0.00022 0.00019 0.00233 0.00000 0.00233 0.00255 D27 3.13870 0.00006 0.00101 0.00000 0.00101 3.13971 D28 -0.00361 -0.00017 -0.00137 0.00000 -0.00137 -0.00498 D29 3.13810 0.00001 0.00008 0.00000 0.00008 3.13818 D30 -0.92817 -0.00003 0.00572 0.00000 0.00572 -0.92246 D31 1.25977 0.00007 0.00650 0.00000 0.00650 1.26627 D32 -2.98245 0.00003 0.00630 0.00000 0.00630 -2.97615 D33 -2.99600 0.00015 0.00603 0.00000 0.00603 -2.98997 D34 -0.80806 0.00025 0.00682 0.00000 0.00682 -0.80124 D35 1.23290 0.00021 0.00661 0.00000 0.00661 1.23952 D36 1.16143 -0.00021 0.00368 0.00000 0.00368 1.16511 D37 -2.93381 -0.00011 0.00447 0.00000 0.00447 -2.92934 D38 -0.89285 -0.00015 0.00426 0.00000 0.00426 -0.88859 D39 1.14839 -0.00034 -0.00565 0.00000 -0.00565 1.14274 D40 -0.94018 -0.00009 -0.00471 0.00000 -0.00471 -0.94490 D41 -3.03531 -0.00016 -0.00501 0.00000 -0.00501 -3.04032 D42 -3.08702 -0.00015 -0.00546 0.00000 -0.00546 -3.09248 D43 1.10759 0.00009 -0.00452 0.00000 -0.00452 1.10307 D44 -0.98753 0.00002 -0.00482 0.00000 -0.00482 -0.99235 D45 -0.97580 -0.00013 -0.00274 0.00000 -0.00274 -0.97854 D46 -3.06438 0.00011 -0.00179 0.00000 -0.00179 -3.06617 D47 1.12368 0.00004 -0.00209 0.00000 -0.00209 1.12159 D48 -3.09878 -0.00000 -0.00381 0.00000 -0.00381 -3.10259 D49 0.04995 0.00008 -0.00333 0.00000 -0.00333 0.04661 D50 1.12931 -0.00003 -0.00266 0.00000 -0.00266 1.12665 D51 -2.00515 0.00005 -0.00218 0.00000 -0.00218 -2.00733 D52 -0.98823 -0.00034 -0.00634 0.00000 -0.00634 -0.99457 D53 2.16049 -0.00025 -0.00586 0.00000 -0.00586 2.15463 D54 1.13107 -0.00007 0.00090 0.00000 0.00090 1.13197 D55 -0.98010 0.00002 0.00246 0.00000 0.00247 -0.97764 D56 -3.06027 -0.00007 0.00115 0.00000 0.00115 -3.05912 D57 -1.09011 -0.00002 0.00035 0.00000 0.00035 -1.08976 D58 3.08190 0.00007 0.00192 0.00000 0.00192 3.08382 D59 1.00173 -0.00003 0.00060 0.00000 0.00060 1.00234 D60 -3.12034 -0.00001 0.00242 0.00000 0.00242 -3.11793 D61 1.05167 0.00007 0.00398 0.00000 0.00398 1.05565 D62 -1.02850 -0.00002 0.00267 0.00000 0.00267 -1.02583 D63 1.92247 0.00002 0.00459 0.00000 0.00459 1.92705 D64 -1.26583 0.00016 0.00910 0.00000 0.00910 -1.25673 D65 -2.15687 -0.00015 0.00409 0.00000 0.00409 -2.15277 D66 0.93802 -0.00001 0.00861 0.00000 0.00861 0.94663 D67 -0.11116 -0.00011 0.00239 0.00000 0.00239 -0.10878 D68 2.98372 0.00003 0.00690 0.00000 0.00690 2.99063 D69 0.00655 -0.00006 -0.00083 0.00000 -0.00083 0.00571 D70 -3.13619 0.00002 -0.00071 0.00000 -0.00071 -3.13690 D71 3.14134 -0.00013 -0.00130 0.00000 -0.00130 3.14004 D72 -0.00140 -0.00005 -0.00118 0.00000 -0.00118 -0.00257 D73 3.13643 -0.00002 0.00029 0.00000 0.00029 3.13672 D74 0.00418 -0.00004 -0.00007 0.00000 -0.00007 0.00410 D75 0.00146 0.00006 0.00074 0.00000 0.00074 0.00220 D76 -3.13080 0.00003 0.00038 0.00000 0.00038 -3.13042 D77 3.14114 0.00009 0.00082 0.00000 0.00082 -3.14122 D78 0.00071 0.00007 0.00032 0.00000 0.00032 0.00102 D79 0.00066 0.00001 0.00070 0.00000 0.00070 0.00136 D80 -3.13978 -0.00001 0.00020 0.00000 0.00020 -3.13958 D81 -0.00081 -0.00002 0.00012 0.00000 0.00012 -0.00070 D82 -3.13937 -0.00003 -0.00069 0.00000 -0.00069 -3.14006 D83 3.13136 0.00000 0.00047 0.00000 0.00047 3.13184 D84 -0.00719 -0.00001 -0.00033 0.00000 -0.00033 -0.00752 D85 0.00263 -0.00016 -0.00324 0.00000 -0.00324 -0.00062 D86 3.13343 -0.00002 -0.00329 0.00000 -0.00329 3.13014 D87 -3.13570 -0.00010 -0.00047 0.00000 -0.00047 -3.13617 D88 -0.00490 0.00004 -0.00052 0.00000 -0.00052 -0.00541 D89 3.11841 0.00001 -0.03104 0.00000 -0.03104 3.08737 D90 -0.02358 0.00001 -0.03052 0.00000 -0.03052 -0.05410 D91 -0.02661 -0.00006 -0.03394 0.00000 -0.03394 -0.06054 D92 3.11459 -0.00006 -0.03342 0.00000 -0.03342 3.08117 D93 3.14146 0.00001 0.00048 0.00000 0.00048 -3.14124 D94 0.00009 0.00002 0.00026 0.00000 0.00026 0.00034 D95 -0.00129 0.00003 0.00099 0.00000 0.00099 -0.00031 D96 3.14051 0.00005 0.00076 0.00000 0.00076 3.14127 D97 -3.14138 -0.00000 -0.00087 0.00000 -0.00087 3.14093 D98 -0.00000 -0.00002 -0.00064 0.00000 -0.00064 -0.00065 D99 -0.00279 0.00001 -0.00008 0.00000 -0.00008 -0.00287 D100 3.13859 -0.00001 0.00015 0.00000 0.00015 3.13874 D101 3.13933 -0.00001 -0.00131 0.00000 -0.00131 3.13802 D102 -0.00426 0.00001 -0.00209 0.00000 -0.00208 -0.00635 D103 -0.00187 -0.00000 -0.00182 0.00000 -0.00182 -0.00369 D104 3.13772 0.00001 -0.00260 0.00000 -0.00259 3.13513 D105 -3.13948 0.00001 0.00115 0.00000 0.00115 -3.13832 D106 0.00130 0.00001 0.00019 0.00000 0.00019 0.00150 D107 0.00173 0.00001 0.00165 0.00000 0.00166 0.00339 D108 -3.14067 0.00000 0.00069 0.00000 0.00070 -3.13998 D109 0.00086 -0.00000 0.00090 0.00000 0.00089 0.00176 D110 3.14156 0.00000 -0.00018 0.00000 -0.00018 3.14138 D111 -3.13878 -0.00002 0.00165 0.00000 0.00165 -3.13712 D112 0.00192 -0.00001 0.00058 0.00000 0.00058 0.00250 D113 -0.00058 -0.00001 -0.00057 0.00000 -0.00057 -0.00114 D114 3.14117 -0.00001 -0.00062 0.00000 -0.00062 3.14055 D115 -3.14135 -0.00000 0.00040 0.00000 0.00040 -3.14095 D116 0.00039 -0.00000 0.00035 0.00000 0.00035 0.00074 D117 0.00033 0.00000 0.00023 0.00000 0.00023 0.00057 D118 3.14090 -0.00000 -0.00032 0.00000 -0.00032 3.14058 D119 -3.14036 -0.00000 0.00131 0.00000 0.00131 -3.13906 D120 0.00020 -0.00001 0.00075 0.00000 0.00075 0.00095 D121 -0.00048 0.00001 -0.00040 0.00000 -0.00040 -0.00087 D122 -3.14104 0.00001 0.00015 0.00000 0.00015 -3.14088 D123 3.14097 0.00000 -0.00034 0.00000 -0.00034 3.14062 D124 0.00041 0.00001 0.00021 0.00000 0.00021 0.00061 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.118421 0.001800 NO RMS Displacement 0.019488 0.001200 NO Predicted change in Energy=-2.234055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753606 -1.746250 2.530302 2 9 0 -3.580932 -1.164377 1.740543 3 9 0 -7.065446 -1.173983 -1.400921 4 8 0 -0.921572 0.313150 -1.302523 5 7 0 -2.140453 2.071646 0.735901 6 7 0 1.561381 -1.012423 0.205569 7 7 0 -1.829847 2.811506 -0.363447 8 7 0 -3.448457 3.828618 0.829810 9 7 0 8.719445 0.909609 -1.616440 10 6 0 -1.588862 -0.200930 -0.160576 11 6 0 -0.888135 -1.557453 0.216195 12 6 0 -1.449392 0.814603 1.007280 13 6 0 -3.076226 -0.464102 -0.482311 14 6 0 -0.814573 -2.514611 -0.987053 15 6 0 0.484248 -1.381466 0.826903 16 6 0 -3.993669 -0.929081 0.460964 17 6 0 -3.580179 -0.250482 -1.770187 18 6 0 2.668506 -0.975676 1.034582 19 6 0 -5.329265 -1.175626 0.189101 20 6 0 -4.913983 -0.482520 -2.097736 21 6 0 -3.106764 2.697357 1.431702 22 6 0 2.415283 -1.343672 2.332764 23 6 0 -5.761901 -0.941710 -1.105187 24 6 0 3.972927 -0.569911 0.480419 25 6 0 -2.643067 3.851241 -0.263561 26 6 0 5.114545 -0.453929 1.293036 27 6 0 4.096643 -0.288300 -0.890558 28 6 0 6.335842 -0.075737 0.759471 29 6 0 5.314097 0.091550 -1.435926 30 6 0 6.445234 0.200391 -0.613435 31 6 0 7.701221 0.591738 -1.168219 32 1 0 -1.513703 -2.020794 0.980600 33 1 0 -0.392109 1.035023 1.155842 34 1 0 -1.859537 0.415020 1.931847 35 1 0 -0.178643 -2.104725 -1.770652 36 1 0 -1.809077 -2.694174 -1.399044 37 1 0 -0.400019 -3.473231 -0.668614 38 1 0 -1.096026 1.270638 -1.352346 39 1 0 -2.900981 0.099744 -2.535034 40 1 0 -5.998341 -1.534379 0.959707 41 1 0 -5.285952 -0.313011 -3.099851 42 1 0 -3.518437 2.305656 2.348800 43 1 0 3.094465 -1.409955 3.167246 44 1 0 -2.650657 4.642028 -0.998041 45 1 0 5.056747 -0.656889 2.354817 46 1 0 3.225613 -0.372419 -1.525655 47 1 0 7.205014 0.008908 1.399484 48 1 0 5.392986 0.304207 -2.494789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444155 0.000000 3 F 8.770380 4.691559 0.000000 4 O 4.662391 4.302968 6.322059 0.000000 5 N 5.115836 3.681865 6.273409 2.955191 0.000000 6 N 2.568148 5.368670 8.776620 3.193202 4.847299 7 N 5.985078 4.827081 6.661228 2.819328 1.361042 8 N 7.185274 5.077103 6.563900 4.826025 2.192406 9 N 9.365023 12.917819 15.923272 9.664549 11.172342 10 C 3.887930 2.917332 5.698969 1.419013 2.504501 11 C 2.843598 3.119183 6.396974 2.409725 3.874113 12 C 3.705504 2.999583 6.426038 2.421826 1.459921 13 C 5.038587 2.384574 4.154714 2.432983 2.964748 14 C 3.927003 4.112865 6.406401 2.847315 5.075459 15 C 1.762722 4.172236 7.874269 3.063088 4.338354 16 C 5.242761 1.364931 3.600334 3.753772 3.537564 17 C 6.285954 3.627731 3.624403 2.757641 3.707501 18 C 2.549080 6.292016 10.035976 4.473454 5.701006 19 C 6.542794 2.337470 2.354250 4.885607 4.583916 20 C 7.425450 4.119992 2.364839 4.147867 4.716537 21 C 5.987906 3.902974 6.219501 4.235032 1.345144 22 C 1.721122 6.028057 10.190849 5.205283 5.913467 23 C 7.504391 3.592267 1.356701 5.004239 5.058142 24 C 3.993722 7.681281 11.213831 5.283445 6.664571 25 C 7.118635 5.482011 6.789985 4.069530 2.102024 26 C 4.713673 8.735922 12.495121 6.615138 7.702203 27 C 5.000380 8.163049 11.208797 5.070891 6.864116 28 C 6.089977 10.024473 13.618662 7.554675 8.744106 29 C 6.317163 9.528318 12.444110 6.241031 8.012984 30 C 6.787277 10.388831 13.603217 7.399823 8.890237 31 C 8.210639 11.782691 14.873680 8.628337 10.132835 32 H 2.760007 2.363134 6.100047 3.318217 4.147379 33 H 3.307156 3.917630 7.479984 2.616294 2.075486 34 H 3.443509 2.343991 6.382300 3.369170 2.062428 35 H 4.415404 4.978787 6.959241 2.572393 5.251055 36 H 4.785986 3.916217 5.471782 3.137033 5.232670 37 H 3.813971 4.610103 7.088775 3.874343 5.978915 38 H 5.253351 4.655106 6.450775 0.974526 2.468444 39 H 6.513166 4.510088 4.500151 2.341514 3.894331 40 H 6.935448 2.567191 2.615562 5.857016 5.285528 41 H 8.380278 5.202051 2.606575 4.761332 5.503976 42 H 5.890775 3.523494 6.224915 4.903667 2.134255 43 H 2.449166 6.830572 11.142155 6.251118 6.740723 44 H 8.052844 6.486878 7.312910 4.671363 3.142248 45 H 4.442356 8.674352 12.701201 7.075126 7.865461 46 H 4.944595 7.591068 10.322982 4.209387 6.315279 47 H 6.780855 10.854932 14.590665 8.569411 9.593382 48 H 7.140011 10.031250 12.593416 6.426135 8.385338 6 7 8 9 10 6 N 0.000000 7 N 5.142630 0.000000 8 N 6.994557 2.253504 0.000000 9 N 7.632287 10.792348 12.750004 0.000000 10 C 3.273625 3.028861 4.547111 10.469673 0.000000 11 C 2.509442 4.506729 5.995126 10.087147 1.572619 12 C 3.611858 2.451788 3.621056 10.502294 1.553914 13 C 4.720301 3.506735 4.504183 11.929426 1.544352 14 C 3.053535 5.457764 7.104568 10.149823 2.575987 15 C 1.297099 4.934875 6.527722 8.890300 2.581970 16 C 5.561542 4.399291 4.803020 13.012289 2.588361 17 C 5.560558 3.797150 4.839049 12.355169 2.560985 18 C 1.383596 6.044205 7.780772 6.869940 4.489301 19 C 6.892598 5.333709 5.384273 14.316928 3.881097 20 C 6.893210 4.834278 5.413335 13.712769 3.858536 21 C 6.087483 2.205925 1.326190 12.342870 3.638605 22 C 2.315994 6.523511 7.962091 7.772770 4.853430 23 C 7.439996 5.486151 5.643781 14.608154 4.342268 24 C 2.467166 6.768920 8.634007 5.395854 5.610750 25 C 6.446138 1.323765 1.358170 11.814828 4.188322 26 C 3.757589 7.850579 9.585395 4.829036 6.863867 27 C 2.855417 6.708945 8.765685 4.830340 5.732843 28 C 4.896904 8.733591 10.534774 3.506768 7.978916 29 C 4.242186 7.719087 9.791915 3.506880 7.025874 30 C 5.098402 8.680863 10.636358 2.584772 8.056851 31 C 6.492939 9.819180 11.780698 1.157033 9.378130 32 H 3.327706 5.025687 6.162923 10.956696 2.149380 33 H 2.985160 2.744307 4.153520 9.524794 2.166277 34 H 4.089047 3.318494 3.923239 11.169146 2.197930 35 H 2.850659 5.373642 7.256628 9.396061 2.864524 36 H 4.094271 5.602267 7.085349 11.130332 2.792590 37 H 3.266016 6.452554 8.053275 10.162297 3.518437 38 H 3.834225 1.972483 4.103535 9.825658 1.956710 39 H 5.353551 3.635487 5.052366 11.684777 2.729489 40 H 7.615153 6.165533 5.939741 15.140107 4.740952 41 H 7.635506 5.403256 5.997643 14.136706 4.724444 42 H 6.434876 3.234734 2.152124 12.939777 4.037722 43 H 3.358557 7.384807 8.701498 7.739796 5.871090 44 H 7.152814 2.104102 2.153871 11.983012 5.028220 45 H 4.118647 8.175813 9.735704 5.624959 7.120340 46 H 2.485239 6.086525 8.230440 5.642165 5.007198 47 H 5.858254 9.622432 11.331865 3.492931 8.933649 48 H 4.868947 7.937159 10.081942 3.493328 7.379019 11 12 13 14 15 11 C 0.000000 12 C 2.562708 0.000000 13 C 2.543830 2.549620 0.000000 14 C 1.539275 3.932433 3.094257 0.000000 15 C 1.512405 2.931590 3.902893 2.502277 0.000000 16 C 3.177909 3.132450 1.395591 3.836315 4.515562 17 C 3.591794 3.659096 1.399366 3.658983 4.954147 18 C 3.695662 4.490315 5.963609 4.311284 2.231319 19 C 4.457596 4.436648 2.456266 4.853726 5.852016 20 C 4.766257 4.829807 2.446892 4.708308 6.205039 21 C 4.950069 2.543969 3.695836 6.186205 5.467901 22 C 3.929139 4.620689 6.233375 4.777474 2.449070 23 C 5.087119 5.113207 2.798023 5.192690 6.552918 24 C 4.967391 5.621032 7.115378 5.371730 3.598549 25 C 5.706481 3.501581 4.342541 6.662650 6.192773 26 C 6.197542 6.691495 8.380973 6.678298 4.745236 27 C 5.261527 5.964620 7.186629 5.393127 4.146576 28 C 7.394354 7.839897 9.501573 7.754153 5.995885 29 C 6.626944 7.227506 8.462603 6.674890 5.533319 30 C 7.586607 8.082641 9.545520 7.759873 6.333262 31 C 8.961733 9.408304 10.850744 9.066475 7.743304 32 H 1.091025 2.836251 2.646673 2.145762 2.103371 33 H 2.801769 1.090185 3.483591 4.167779 2.591452 34 H 2.788859 1.087524 2.842771 4.265521 3.153029 35 H 2.179552 4.225421 3.570358 1.089239 2.776656 36 H 2.179281 4.269811 2.723837 1.091337 3.455051 37 H 2.165952 4.721792 4.031334 1.091884 2.719187 38 H 3.240623 2.429129 2.772630 3.813235 3.778895 39 H 3.790398 3.894371 2.135955 3.685675 4.995637 40 H 5.164063 5.119855 3.429820 5.623360 6.485752 41 H 5.646733 5.732298 3.428882 5.413334 7.060893 42 H 5.137130 2.881642 3.985260 6.455522 5.650887 43 H 4.958988 5.500976 7.231275 5.810253 3.505888 44 H 6.558537 4.484811 5.149723 7.388423 7.031396 45 H 6.381720 6.805218 8.615784 7.006542 4.875171 46 H 4.621826 5.447977 6.388283 4.604583 3.750706 47 H 8.327828 8.700673 10.462734 8.739422 6.886922 48 H 7.089971 7.703449 8.738874 6.982320 6.162049 16 17 18 19 20 16 C 0.000000 17 C 2.368440 0.000000 18 C 6.686987 6.887576 0.000000 19 C 1.385103 2.784601 8.044822 0.000000 20 C 2.755601 1.392897 8.218805 2.425382 0.000000 21 C 3.857458 4.377896 6.855846 4.635037 5.082774 22 C 6.689558 7.346757 1.372888 8.037509 8.607499 23 C 2.362125 2.383261 8.697789 1.384583 1.383826 24 C 7.974712 7.887754 1.474196 9.326442 9.253738 25 C 5.020014 4.469030 7.293635 5.717513 5.225202 26 C 9.158476 9.220789 2.514384 10.526761 10.586289 27 C 8.227416 7.727146 2.493637 9.528943 9.093205 28 C 10.368997 10.235096 3.786150 11.730720 11.614115 29 C 9.553763 8.907124 3.773795 10.841014 10.265532 30 C 10.554655 10.101993 4.285180 11.881764 11.476119 31 C 11.905359 11.328799 5.712910 13.219662 12.694936 32 H 2.759002 3.869258 4.311155 3.987392 4.837803 33 H 4.160744 4.514195 3.664012 5.495186 5.773737 34 H 2.919696 4.136249 4.821026 4.195990 5.135441 35 H 4.573475 3.874102 4.153353 5.588628 5.016172 36 H 3.368624 3.040753 5.378152 4.149689 3.875568 37 H 4.545654 4.659720 4.307494 5.505645 5.600233 38 H 4.064873 2.942688 4.991498 5.126458 4.266844 39 H 3.350889 1.081184 6.702080 3.865752 2.140662 40 H 2.152636 3.866293 8.685160 1.081758 3.410308 41 H 3.837831 2.163696 8.989220 3.400468 1.082280 42 H 3.775353 4.848062 7.125488 4.479143 5.430760 43 H 7.602423 8.382929 2.217723 8.937756 9.628883 44 H 5.913512 5.039531 7.998978 6.513781 5.709024 45 H 9.250449 9.580048 2.747425 10.622084 10.921130 46 H 7.508300 6.811276 2.688699 8.761933 8.160418 47 H 11.277018 11.244309 4.656443 12.648174 12.623079 48 H 9.918002 9.019447 4.638680 11.151674 10.344573 21 22 23 24 25 21 C 0.000000 22 C 6.901799 0.000000 23 C 5.169949 8.879607 0.000000 24 C 7.855062 2.540893 9.870119 0.000000 25 C 2.102470 7.701619 5.779951 7.991962 0.000000 26 C 8.805666 3.026333 11.148385 1.406091 9.007665 27 C 8.136100 3.785576 9.882505 1.405059 7.934269 28 C 9.864317 4.410634 12.271196 2.430113 9.853353 29 C 9.269542 4.966489 11.129004 2.430771 8.878410 30 C 10.082563 5.225392 12.270304 2.811083 9.800425 31 C 11.313963 6.629015 13.550317 4.238823 10.883339 32 H 5.000228 4.209961 4.854082 5.697222 6.107715 33 H 3.195122 3.863261 6.152592 4.699526 3.874610 34 H 2.648543 4.639808 5.127644 6.090514 4.152270 35 H 6.472168 4.913824 5.741796 4.965733 6.619535 36 H 6.226212 5.796159 4.333855 6.440220 6.695320 37 H 7.057900 4.633488 5.945500 5.373285 7.670933 38 H 3.718806 5.722232 5.169716 5.695694 3.199734 39 H 4.746044 7.351298 3.363622 7.536047 4.393158 40 H 5.146999 8.527058 2.161238 10.029262 6.462132 41 H 5.860560 9.480749 2.144872 9.930316 5.689498 42 H 1.078876 6.966124 5.244859 8.238948 3.159040 43 H 7.637889 1.077980 9.844194 2.948967 8.507049 44 H 3.145382 8.519777 6.392922 8.556986 1.079288 45 H 8.873895 2.729376 11.362038 2.166934 9.298725 46 H 7.633380 4.060464 9.015337 2.149841 7.339864 47 H 10.656526 5.063794 13.240768 3.409707 10.701119 48 H 9.663863 5.906563 11.309943 3.410648 9.063001 26 27 28 29 30 26 C 0.000000 27 C 2.414879 0.000000 28 C 1.385384 2.789586 0.000000 29 C 2.790090 1.387049 2.427286 0.000000 30 C 2.415264 2.414849 1.404665 1.402786 0.000000 31 C 3.720496 3.720826 2.454745 2.453613 1.427740 32 H 6.818090 6.162690 8.089963 7.544564 8.415419 33 H 5.706053 5.107626 6.830537 6.337838 7.111696 34 H 7.056980 6.628477 8.293344 7.931428 8.688714 35 H 6.334757 4.727794 7.277144 5.925019 7.108337 36 H 7.759029 6.397211 8.823554 7.648609 8.782331 37 H 6.585945 5.514799 7.678165 6.778462 7.768914 38 H 6.967307 5.441264 7.842522 6.518198 7.652582 39 H 8.899963 7.198724 9.808337 8.288282 9.542244 40 H 11.170261 10.338516 12.421747 11.677069 12.662020 41 H 11.291044 9.639227 12.248134 10.737474 12.002774 42 H 9.124600 8.672456 10.261765 9.861038 10.605740 43 H 2.916740 4.327614 4.252534 5.326395 5.302303 44 H 9.566408 8.357377 10.300646 9.183457 10.129723 45 H 1.082549 3.404427 2.125783 3.872484 3.387233 46 H 3.394073 1.081257 3.870833 2.141280 3.395028 47 H 2.143737 3.872286 1.082701 3.409098 2.160041 48 H 3.872973 2.145956 3.409332 1.082884 2.158123 31 32 33 34 35 31 C 0.000000 32 H 9.816189 0.000000 33 H 8.432067 3.259862 0.000000 34 H 10.052349 2.637738 1.771985 0.000000 35 H 8.350215 3.059218 4.297436 4.783620 0.000000 36 H 10.064604 2.490661 4.737315 4.556804 1.773093 37 H 9.077647 2.463690 4.863441 4.900110 1.770961 38 H 8.825325 4.055935 2.615725 3.478642 3.522733 39 H 10.701259 4.333694 4.559798 4.597503 3.585400 40 H 14.025920 4.510988 6.170100 4.677063 6.453607 41 H 13.161172 5.813473 6.624034 6.130933 5.573296 42 H 11.882241 4.960756 3.579327 2.549569 6.897505 43 H 6.635152 5.137096 4.709550 5.422073 5.964794 44 H 11.117337 7.042788 4.769773 5.203624 7.226787 45 H 4.578657 6.849783 5.830107 7.011625 6.820926 46 H 4.592213 5.608883 4.717970 6.199446 3.827514 47 H 2.679368 8.961650 7.669977 9.089247 8.308766 48 H 2.677762 8.073804 6.879573 8.497439 6.113131 36 37 38 39 40 36 H 0.000000 37 H 1.768022 0.000000 38 H 4.028691 4.843161 0.000000 39 H 3.207602 4.743890 2.455119 0.000000 40 H 4.945580 6.144248 6.102983 4.947445 0.000000 41 H 4.544375 6.306366 4.808036 2.485452 4.298750 42 H 6.478159 7.226676 4.542886 5.394361 4.777591 43 H 6.822385 5.584115 6.721049 8.410741 9.357768 44 H 7.395195 8.428008 3.729434 4.801807 7.292995 45 H 8.085885 6.844649 7.437408 9.370624 11.177267 46 H 5.545690 4.847140 4.626688 6.227114 9.623332 47 H 9.817955 8.616197 8.835824 10.845268 13.300516 48 H 7.877858 7.152822 6.659312 8.296585 12.044761 41 42 43 44 45 41 H 0.000000 42 H 6.298360 0.000000 43 H 10.521938 7.629291 0.000000 44 H 5.992896 4.172891 9.326442 0.000000 45 H 11.697996 9.072513 2.253376 9.936008 0.000000 46 H 8.656118 8.225917 4.808015 7.742971 4.300238 47 H 13.280508 11.007663 4.694121 11.151151 2.443562 48 H 10.713859 10.338260 6.346668 9.260515 4.955345 46 47 48 46 H 0.000000 47 H 4.953532 0.000000 48 H 2.468714 4.305347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699782 0.0615032 0.0586957 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4231548270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.52D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000098 -0.001858 0.000781 Rot= 1.000000 -0.000719 -0.000077 0.000004 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2437 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2879 1693. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82532309 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000159739 0.000130934 -0.000081185 2 9 0.000110063 -0.000012072 -0.000115253 3 9 -0.000222671 -0.000057356 -0.000031376 4 8 0.000041841 0.000071621 -0.000042686 5 7 0.000117861 -0.000043536 0.000067511 6 7 0.000391572 0.000165531 -0.000226708 7 7 0.000341578 -0.000080683 -0.000181693 8 7 -0.000185004 0.000421378 0.000105226 9 7 0.000041007 -0.000012803 -0.000066989 10 6 -0.000062494 -0.000061558 0.000137172 11 6 -0.000060169 0.000065864 -0.000159284 12 6 -0.000082221 -0.000018029 -0.000059610 13 6 0.000085531 0.000110955 -0.000150844 14 6 0.000007036 0.000056387 -0.000001071 15 6 -0.000174091 -0.000185896 0.000308353 16 6 0.000035293 -0.000055638 0.000215381 17 6 0.000145782 -0.000049800 0.000083990 18 6 -0.000232952 0.000049307 -0.000046382 19 6 -0.000011642 -0.000012323 -0.000028622 20 6 -0.000106403 -0.000025787 0.000009579 21 6 0.000009324 -0.000009290 -0.000211866 22 6 0.000189232 -0.000058859 0.000002322 23 6 0.000224341 0.000077508 -0.000016340 24 6 0.000152504 0.000080252 -0.000012167 25 6 -0.000205816 -0.000347036 0.000210449 26 6 -0.000191124 -0.000088225 -0.000042569 27 6 -0.000116057 -0.000122457 0.000254455 28 6 0.000075178 0.000065987 -0.000205976 29 6 0.000052884 0.000016345 0.000060631 30 6 -0.000059804 -0.000042182 0.000040804 31 6 0.000099547 0.000064759 0.000093003 32 1 -0.000127868 -0.000031828 0.000067498 33 1 0.000033797 -0.000037908 -0.000053423 34 1 0.000002388 -0.000023224 0.000047874 35 1 -0.000012786 0.000031442 0.000031980 36 1 -0.000035379 -0.000001636 -0.000003412 37 1 0.000028735 -0.000020943 0.000004772 38 1 -0.000080286 -0.000020768 0.000005618 39 1 0.000046956 0.000004853 -0.000000012 40 1 -0.000009362 0.000005402 -0.000027271 41 1 0.000003525 0.000001383 0.000022365 42 1 -0.000016789 0.000020584 0.000020035 43 1 0.000150765 -0.000005803 0.000028797 44 1 0.000014057 0.000002360 0.000027351 45 1 -0.000233241 -0.000031036 -0.000014713 46 1 -0.000087730 0.000008174 -0.000039397 47 1 0.000044655 0.000022150 -0.000057684 48 1 0.000028178 -0.000016496 0.000031369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421378 RMS 0.000116512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331040 RMS 0.000085453 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 20 21 18 22 24 25 26 27 DE= -2.33D-05 DEPred=-2.23D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 7.4851D-01 2.2205D-01 Trust test= 1.04D+00 RLast= 7.40D-02 DXMaxT set to 4.45D-01 ITU= 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00188 0.00278 0.00345 0.00684 Eigenvalues --- 0.00721 0.00883 0.01167 0.01398 0.01486 Eigenvalues --- 0.01518 0.01724 0.01769 0.02023 0.02050 Eigenvalues --- 0.02068 0.02111 0.02123 0.02132 0.02152 Eigenvalues --- 0.02155 0.02160 0.02166 0.02193 0.02209 Eigenvalues --- 0.02230 0.02244 0.02280 0.02283 0.02313 Eigenvalues --- 0.02362 0.02461 0.02472 0.02747 0.03253 Eigenvalues --- 0.03799 0.04756 0.04815 0.05271 0.05476 Eigenvalues --- 0.05529 0.05650 0.05983 0.06348 0.07478 Eigenvalues --- 0.07803 0.08050 0.09281 0.09508 0.12693 Eigenvalues --- 0.13052 0.14664 0.15242 0.15964 0.15983 Eigenvalues --- 0.16002 0.16006 0.16008 0.16015 0.16019 Eigenvalues --- 0.16026 0.16058 0.16176 0.16455 0.17319 Eigenvalues --- 0.17865 0.18644 0.19820 0.20221 0.21796 Eigenvalues --- 0.22197 0.22575 0.22625 0.23512 0.23706 Eigenvalues --- 0.24079 0.24283 0.24348 0.24852 0.24979 Eigenvalues --- 0.25038 0.25298 0.25464 0.26286 0.26514 Eigenvalues --- 0.27275 0.28009 0.28567 0.28879 0.30733 Eigenvalues --- 0.31290 0.31830 0.33914 0.34469 0.34572 Eigenvalues --- 0.34699 0.34883 0.35071 0.35191 0.35472 Eigenvalues --- 0.35608 0.35635 0.35700 0.35729 0.35789 Eigenvalues --- 0.35927 0.36020 0.36227 0.36249 0.37445 Eigenvalues --- 0.37587 0.39398 0.41113 0.41139 0.42214 Eigenvalues --- 0.42491 0.42922 0.44593 0.44765 0.45126 Eigenvalues --- 0.46198 0.46246 0.46831 0.47132 0.47534 Eigenvalues --- 0.47829 0.48204 0.49009 0.50750 0.51466 Eigenvalues --- 0.52142 0.54531 0.54799 0.56296 0.61594 Eigenvalues --- 0.63190 0.74917 1.33250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-1.22529674D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.41748 0.13992 -0.02468 0.04059 0.03179 RFO-DIIS coefs: 1.22986 Iteration 1 RMS(Cart)= 0.04458057 RMS(Int)= 0.00095611 Iteration 2 RMS(Cart)= 0.00162743 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33106 -0.00006 -0.00085 0.00007 -0.00078 3.33028 R2 3.25245 0.00013 0.00039 0.00016 0.00056 3.25300 R3 2.57935 -0.00007 -0.00027 -0.00007 -0.00033 2.57901 R4 2.56379 0.00023 0.00094 -0.00015 0.00079 2.56459 R5 2.68155 0.00003 0.00029 0.00006 0.00035 2.68190 R6 1.84159 -0.00001 0.00016 -0.00003 0.00013 1.84172 R7 2.57200 -0.00005 0.00029 -0.00000 0.00029 2.57229 R8 2.75885 -0.00007 0.00017 -0.00015 0.00002 2.75887 R9 2.54195 0.00014 -0.00007 0.00009 0.00001 2.54197 R10 2.45116 0.00028 0.00054 0.00014 0.00069 2.45185 R11 2.61462 -0.00019 -0.00058 -0.00007 -0.00065 2.61396 R12 2.50155 0.00013 0.00012 0.00004 0.00016 2.50171 R13 2.50614 0.00007 0.00033 -0.00004 0.00029 2.50642 R14 2.56657 -0.00001 -0.00012 -0.00006 -0.00018 2.56639 R15 2.18647 0.00006 -0.00007 0.00005 -0.00002 2.18646 R16 2.97182 -0.00023 -0.00054 0.00021 -0.00033 2.97149 R17 2.93647 -0.00010 -0.00019 0.00008 -0.00010 2.93637 R18 2.91840 -0.00028 -0.00065 0.00007 -0.00058 2.91782 R19 2.90881 -0.00007 -0.00019 0.00001 -0.00017 2.90863 R20 2.85803 -0.00001 -0.00002 0.00007 0.00006 2.85809 R21 2.06174 0.00013 0.00034 -0.00010 0.00024 2.06198 R22 2.06015 0.00002 0.00006 -0.00003 0.00003 2.06018 R23 2.05512 0.00005 0.00011 -0.00002 0.00009 2.05522 R24 2.63729 -0.00005 0.00022 0.00006 0.00029 2.63757 R25 2.64442 -0.00014 -0.00040 -0.00001 -0.00041 2.64401 R26 2.05836 -0.00002 -0.00009 0.00001 -0.00008 2.05828 R27 2.06233 0.00003 0.00013 -0.00006 0.00007 2.06240 R28 2.06336 0.00003 0.00008 -0.00003 0.00005 2.06341 R29 2.61747 0.00004 0.00015 -0.00013 0.00002 2.61749 R30 2.63219 0.00009 0.00034 -0.00001 0.00032 2.63252 R31 2.04314 0.00003 0.00008 -0.00001 0.00006 2.04321 R32 2.59438 -0.00004 0.00003 -0.00014 -0.00011 2.59427 R33 2.78583 -0.00020 -0.00029 -0.00004 -0.00034 2.78549 R34 2.61648 0.00004 -0.00012 0.00017 0.00005 2.61653 R35 2.04423 -0.00002 -0.00006 0.00002 -0.00004 2.04419 R36 2.61505 -0.00001 -0.00025 -0.00001 -0.00026 2.61479 R37 2.04521 -0.00002 -0.00010 0.00004 -0.00007 2.04515 R38 2.03878 0.00001 0.00010 -0.00005 0.00005 2.03883 R39 2.03709 0.00012 0.00018 -0.00000 0.00017 2.03726 R40 2.65713 -0.00033 -0.00052 -0.00011 -0.00063 2.65650 R41 2.65518 -0.00025 -0.00057 0.00005 -0.00051 2.65466 R42 2.03956 -0.00002 0.00003 -0.00002 0.00000 2.03956 R43 2.61800 0.00019 0.00019 0.00002 0.00021 2.61820 R44 2.04572 0.00000 0.00013 -0.00000 0.00013 2.04585 R45 2.62114 0.00012 0.00028 -0.00007 0.00021 2.62135 R46 2.04328 0.00009 0.00026 0.00001 0.00027 2.04355 R47 2.65443 -0.00015 -0.00027 0.00008 -0.00020 2.65424 R48 2.04601 0.00000 0.00005 0.00000 0.00005 2.04606 R49 2.65088 0.00000 -0.00006 0.00010 0.00003 2.65091 R50 2.04635 -0.00003 -0.00002 0.00001 -0.00001 2.04634 R51 2.69804 0.00013 0.00041 -0.00009 0.00033 2.69836 A1 1.55901 -0.00000 0.00013 -0.00003 0.00010 1.55911 A2 1.88905 -0.00009 -0.00034 0.00002 -0.00032 1.88873 A3 2.10619 -0.00016 -0.00038 0.00003 -0.00034 2.10585 A4 1.90592 0.00002 -0.00001 -0.00009 -0.00010 1.90582 A5 2.27105 0.00015 0.00039 0.00006 0.00045 2.27151 A6 1.96603 -0.00015 -0.00039 -0.00020 -0.00059 1.96544 A7 1.79858 -0.00020 -0.00048 -0.00003 -0.00051 1.79807 A8 1.79957 -0.00029 -0.00066 -0.00012 -0.00078 1.79880 A9 1.87106 0.00012 0.00006 -0.00018 -0.00012 1.87093 A10 1.90270 -0.00007 -0.00062 0.00025 -0.00037 1.90233 A11 1.92515 -0.00003 -0.00007 0.00013 0.00006 1.92521 A12 1.92163 -0.00003 0.00058 -0.00018 0.00041 1.92203 A13 1.90928 -0.00013 -0.00050 -0.00004 -0.00054 1.90874 A14 1.93305 0.00014 0.00053 0.00001 0.00055 1.93360 A15 1.95023 0.00001 -0.00041 0.00010 -0.00031 1.94992 A16 1.98307 -0.00005 -0.00031 -0.00007 -0.00037 1.98270 A17 1.85324 -0.00002 0.00041 -0.00029 0.00012 1.85335 A18 1.92265 0.00002 0.00024 -0.00016 0.00008 1.92273 A19 1.88705 0.00001 0.00006 0.00023 0.00029 1.88734 A20 1.86168 0.00004 0.00005 0.00020 0.00026 1.86193 A21 1.96116 -0.00010 -0.00003 0.00004 0.00000 1.96116 A22 1.88632 0.00003 -0.00021 0.00021 -0.00000 1.88632 A23 1.87117 0.00007 0.00037 -0.00011 0.00027 1.87144 A24 1.89821 -0.00004 -0.00041 -0.00039 -0.00080 1.89742 A25 1.94440 0.00004 0.00027 0.00021 0.00047 1.94487 A26 1.90095 -0.00000 0.00001 0.00005 0.00006 1.90101 A27 2.15208 -0.00020 -0.00071 0.00000 -0.00070 2.15137 A28 2.10896 0.00007 0.00029 -0.00002 0.00027 2.10923 A29 2.02213 0.00012 0.00040 0.00002 0.00042 2.02255 A30 1.93506 -0.00006 -0.00055 0.00007 -0.00048 1.93458 A31 1.93249 -0.00000 -0.00001 0.00002 0.00001 1.93251 A32 1.91357 0.00001 0.00038 -0.00027 0.00011 1.91367 A33 1.89902 0.00003 0.00005 0.00007 0.00012 1.89914 A34 1.89497 0.00002 -0.00001 0.00012 0.00011 1.89508 A35 1.88770 0.00001 0.00015 -0.00001 0.00014 1.88784 A36 1.97673 0.00004 0.00023 0.00007 0.00030 1.97703 A37 2.09994 0.00010 0.00035 0.00022 0.00058 2.10051 A38 2.20584 -0.00013 -0.00056 -0.00028 -0.00084 2.20500 A39 2.08551 -0.00013 -0.00022 -0.00003 -0.00025 2.08526 A40 2.03186 0.00019 0.00053 0.00007 0.00060 2.03246 A41 2.16582 -0.00006 -0.00030 -0.00005 -0.00035 2.16547 A42 2.13630 -0.00005 -0.00018 0.00001 -0.00018 2.13612 A43 2.06493 -0.00001 -0.00006 -0.00009 -0.00015 2.06478 A44 2.08192 0.00006 0.00025 0.00008 0.00033 2.08224 A45 1.99529 0.00021 0.00054 0.00027 0.00081 1.99610 A46 2.08300 -0.00000 -0.00023 0.00027 0.00004 2.08305 A47 2.20488 -0.00021 -0.00030 -0.00054 -0.00083 2.20404 A48 2.04284 -0.00001 -0.00016 0.00008 -0.00008 2.04276 A49 2.11252 0.00003 0.00012 0.00013 0.00026 2.11277 A50 2.12783 -0.00002 0.00003 -0.00021 -0.00018 2.12765 A51 2.06389 -0.00001 -0.00018 0.00003 -0.00015 2.06374 A52 2.11853 0.00001 -0.00003 0.00010 0.00007 2.11860 A53 2.10076 0.00000 0.00021 -0.00013 0.00008 2.10084 A54 1.92529 0.00015 0.00039 0.00013 0.00051 1.92581 A55 2.14711 -0.00005 0.00012 -0.00005 0.00006 2.14717 A56 2.21078 -0.00010 -0.00051 -0.00007 -0.00058 2.21020 A57 1.92762 -0.00009 -0.00049 -0.00011 -0.00059 1.92703 A58 2.10025 0.00014 0.00105 0.00022 0.00127 2.10152 A59 2.25527 -0.00005 -0.00053 -0.00011 -0.00064 2.25463 A60 2.06583 -0.00003 -0.00035 0.00003 -0.00033 2.06551 A61 2.08196 0.00003 -0.00006 0.00006 0.00000 2.08196 A62 2.13539 0.00001 0.00042 -0.00009 0.00033 2.13572 A63 2.12218 -0.00021 -0.00032 -0.00048 -0.00081 2.12137 A64 2.09424 0.00009 -0.00001 0.00013 0.00013 2.09437 A65 2.06677 0.00012 0.00033 0.00035 0.00068 2.06745 A66 1.99539 0.00032 0.00075 0.00011 0.00087 1.99626 A67 2.12758 -0.00015 -0.00026 -0.00017 -0.00043 2.12715 A68 2.16021 -0.00016 -0.00050 0.00006 -0.00044 2.15977 A69 2.11260 0.00001 -0.00003 -0.00011 -0.00014 2.11246 A70 2.10369 -0.00024 -0.00132 -0.00029 -0.00160 2.10208 A71 2.06689 0.00024 0.00134 0.00040 0.00174 2.06864 A72 2.11276 -0.00008 -0.00036 -0.00020 -0.00056 2.11220 A73 2.07899 0.00003 0.00005 0.00003 0.00008 2.07907 A74 2.09143 0.00006 0.00031 0.00017 0.00048 2.09191 A75 2.09295 -0.00002 0.00003 -0.00020 -0.00017 2.09278 A76 2.09598 0.00009 0.00044 0.00012 0.00056 2.09654 A77 2.09425 -0.00007 -0.00047 0.00008 -0.00038 2.09387 A78 2.09263 0.00005 0.00028 -0.00012 0.00017 2.09280 A79 2.09692 0.00000 0.00015 0.00001 0.00016 2.09708 A80 2.09363 -0.00005 -0.00043 0.00010 -0.00033 2.09330 A81 2.08866 -0.00007 -0.00026 0.00028 0.00002 2.08868 A82 2.09692 -0.00003 0.00000 -0.00019 -0.00019 2.09672 A83 2.09761 0.00010 0.00026 -0.00009 0.00017 2.09778 A84 3.14042 0.00009 0.00145 -0.00070 0.00074 3.14117 A85 3.14068 0.00006 0.00125 -0.00022 0.00103 3.14171 D1 0.01129 -0.00006 -0.00218 0.00036 -0.00183 0.00946 D2 3.11592 -0.00004 -0.00144 0.00055 -0.00088 3.11504 D3 -0.00561 0.00006 0.00092 -0.00044 0.00048 -0.00512 D4 -3.13747 0.00004 -0.00631 -0.00082 -0.00713 3.13859 D5 -2.77491 -0.00007 -0.00179 -0.00013 -0.00192 -2.77682 D6 -0.69517 -0.00007 -0.00140 -0.00030 -0.00171 -0.69687 D7 1.43091 0.00003 -0.00119 -0.00004 -0.00123 1.42968 D8 -3.13838 -0.00005 -0.00145 -0.00043 -0.00189 -3.14027 D9 -0.00332 -0.00003 -0.00004 -0.00033 -0.00037 -0.00369 D10 -1.00640 0.00005 0.00091 -0.00059 0.00031 -1.00609 D11 1.08815 -0.00004 0.00024 -0.00091 -0.00067 1.08747 D12 3.13482 0.00001 0.00034 -0.00080 -0.00047 3.13436 D13 2.14326 0.00003 -0.00084 -0.00072 -0.00156 2.14170 D14 -2.04538 -0.00006 -0.00151 -0.00104 -0.00255 -2.04793 D15 0.00130 -0.00001 -0.00141 -0.00093 -0.00234 -0.00104 D16 0.00045 -0.00002 -0.00078 0.00050 -0.00027 0.00018 D17 -3.13690 0.00001 -0.00022 0.00042 0.00020 -3.13670 D18 3.13470 -0.00000 0.00082 0.00062 0.00143 3.13613 D19 -0.00265 0.00003 0.00138 0.00053 0.00191 -0.00075 D20 -0.01367 0.00005 0.00281 -0.00017 0.00264 -0.01103 D21 -3.11563 0.00002 0.00198 -0.00039 0.00159 -3.11404 D22 0.00940 -0.00000 -0.00212 -0.00018 -0.00231 0.00709 D23 -3.13778 -0.00003 0.00151 0.00052 0.00203 -3.13576 D24 0.00521 0.00007 0.00085 0.00006 0.00091 0.00612 D25 -3.13792 -0.00003 -0.00069 0.00016 -0.00052 -3.13844 D26 0.00255 0.00006 0.00121 -0.00043 0.00077 0.00332 D27 3.13971 0.00003 0.00063 -0.00034 0.00028 3.13999 D28 -0.00498 -0.00008 -0.00130 0.00023 -0.00108 -0.00606 D29 3.13818 0.00002 0.00026 0.00013 0.00039 3.13857 D30 -0.92246 0.00000 0.00100 0.00090 0.00190 -0.92056 D31 1.26627 -0.00001 0.00074 0.00072 0.00146 1.26773 D32 -2.97615 -0.00000 0.00091 0.00074 0.00165 -2.97451 D33 -2.98997 0.00003 0.00139 0.00080 0.00219 -2.98778 D34 -0.80124 0.00002 0.00113 0.00062 0.00175 -0.79949 D35 1.23952 0.00003 0.00129 0.00065 0.00194 1.24145 D36 1.16511 -0.00003 0.00068 0.00093 0.00161 1.16672 D37 -2.92934 -0.00004 0.00042 0.00075 0.00117 -2.92818 D38 -0.88859 -0.00004 0.00058 0.00077 0.00135 -0.88723 D39 1.14274 -0.00009 -0.00249 0.00071 -0.00178 1.14096 D40 -0.94490 -0.00004 -0.00194 0.00069 -0.00125 -0.94615 D41 -3.04032 -0.00003 -0.00185 0.00075 -0.00110 -3.04141 D42 -3.09248 -0.00000 -0.00245 0.00053 -0.00191 -3.09439 D43 1.10307 0.00005 -0.00189 0.00051 -0.00138 1.10169 D44 -0.99235 0.00006 -0.00180 0.00057 -0.00123 -0.99358 D45 -0.97854 -0.00010 -0.00234 0.00037 -0.00196 -0.98050 D46 -3.06617 -0.00004 -0.00178 0.00035 -0.00144 -3.06761 D47 1.12159 -0.00004 -0.00169 0.00041 -0.00129 1.12030 D48 -3.10259 -0.00003 -0.00205 0.00014 -0.00191 -3.10451 D49 0.04661 0.00001 -0.00031 0.00004 -0.00027 0.04634 D50 1.12665 -0.00008 -0.00178 0.00031 -0.00147 1.12517 D51 -2.00733 -0.00004 -0.00005 0.00021 0.00017 -2.00716 D52 -0.99457 -0.00005 -0.00252 0.00055 -0.00197 -0.99655 D53 2.15463 -0.00000 -0.00078 0.00045 -0.00033 2.15430 D54 1.13197 -0.00002 -0.00168 0.00064 -0.00103 1.13094 D55 -0.97764 -0.00001 -0.00137 0.00049 -0.00087 -0.97851 D56 -3.05912 -0.00003 -0.00179 0.00067 -0.00112 -3.06024 D57 -1.08976 0.00003 -0.00114 0.00078 -0.00037 -1.09013 D58 3.08382 0.00004 -0.00084 0.00063 -0.00021 3.08361 D59 1.00234 0.00002 -0.00126 0.00080 -0.00046 1.00188 D60 -3.11793 -0.00003 -0.00137 0.00049 -0.00089 -3.11881 D61 1.05565 -0.00002 -0.00106 0.00033 -0.00073 1.05492 D62 -1.02583 -0.00004 -0.00148 0.00051 -0.00098 -1.02681 D63 1.92705 -0.00005 -0.00344 -0.00050 -0.00394 1.92312 D64 -1.25673 -0.00002 -0.00257 -0.00026 -0.00283 -1.25955 D65 -2.15277 -0.00006 -0.00404 -0.00054 -0.00457 -2.15735 D66 0.94663 -0.00003 -0.00316 -0.00030 -0.00346 0.94317 D67 -0.10878 -0.00002 -0.00381 -0.00023 -0.00404 -0.11282 D68 2.99063 0.00001 -0.00293 0.00001 -0.00293 2.98770 D69 0.00571 -0.00002 0.00056 0.00005 0.00061 0.00632 D70 -3.13690 0.00002 0.00098 0.00006 0.00104 -3.13586 D71 3.14004 -0.00006 -0.00110 0.00014 -0.00096 3.13908 D72 -0.00257 -0.00002 -0.00068 0.00016 -0.00053 -0.00310 D73 3.13672 -0.00001 -0.00092 0.00005 -0.00088 3.13585 D74 0.00410 -0.00002 -0.00089 0.00004 -0.00085 0.00325 D75 0.00220 0.00003 0.00070 -0.00004 0.00065 0.00285 D76 -3.13042 0.00002 0.00073 -0.00005 0.00068 -3.12974 D77 -3.14122 0.00004 0.00065 -0.00015 0.00050 -3.14072 D78 0.00102 0.00003 0.00044 -0.00007 0.00038 0.00140 D79 0.00136 -0.00000 0.00025 -0.00017 0.00008 0.00144 D80 -3.13958 -0.00001 0.00004 -0.00008 -0.00004 -3.13962 D81 -0.00070 -0.00002 -0.00029 -0.00005 -0.00034 -0.00104 D82 -3.14006 -0.00001 -0.00027 0.00007 -0.00020 -3.14026 D83 3.13184 -0.00001 -0.00033 -0.00004 -0.00036 3.13147 D84 -0.00752 -0.00000 -0.00030 0.00007 -0.00023 -0.00775 D85 -0.00062 -0.00004 0.00042 0.00045 0.00086 0.00024 D86 3.13014 -0.00002 0.00846 0.00088 0.00934 3.13948 D87 -3.13617 -0.00001 -0.00351 -0.00031 -0.00382 -3.13999 D88 -0.00541 0.00001 0.00454 0.00012 0.00465 -0.00076 D89 3.08737 0.00001 0.07872 -0.00044 0.07828 -3.11753 D90 -0.05410 -0.00001 0.07929 -0.00057 0.07872 0.02461 D91 -0.06054 -0.00003 0.08282 0.00036 0.08318 0.02264 D92 3.08117 -0.00004 0.08339 0.00023 0.08362 -3.11840 D93 -3.14124 -0.00001 -0.00004 -0.00014 -0.00018 -3.14142 D94 0.00034 0.00001 0.00021 0.00007 0.00028 0.00062 D95 -0.00031 0.00000 0.00017 -0.00023 -0.00006 -0.00037 D96 3.14127 0.00002 0.00042 -0.00002 0.00040 -3.14151 D97 3.14093 0.00001 0.00006 0.00025 0.00031 3.14124 D98 -0.00065 -0.00000 -0.00019 0.00003 -0.00016 -0.00081 D99 -0.00287 0.00001 0.00004 0.00014 0.00018 -0.00269 D100 3.13874 -0.00001 -0.00021 -0.00008 -0.00029 3.13844 D101 3.13802 -0.00001 0.00448 0.00003 0.00451 -3.14065 D102 -0.00635 -0.00002 0.00935 0.00020 0.00955 0.00321 D103 -0.00369 0.00001 0.00392 0.00016 0.00409 0.00039 D104 3.13513 -0.00000 0.00879 0.00033 0.00912 -3.13893 D105 -3.13832 0.00002 -0.00383 -0.00009 -0.00392 3.14094 D106 0.00150 0.00002 -0.00231 0.00001 -0.00229 -0.00080 D107 0.00339 -0.00000 -0.00328 -0.00022 -0.00350 -0.00012 D108 -3.13998 0.00000 -0.00176 -0.00012 -0.00187 3.14133 D109 0.00176 -0.00001 -0.00203 -0.00001 -0.00204 -0.00029 D110 3.14138 -0.00001 0.00070 0.00007 0.00077 -3.14103 D111 -3.13712 0.00000 -0.00680 -0.00018 -0.00698 3.13908 D112 0.00250 0.00001 -0.00407 -0.00009 -0.00417 -0.00167 D113 -0.00114 -0.00000 0.00076 0.00012 0.00088 -0.00026 D114 3.14055 -0.00001 0.00133 0.00006 0.00139 -3.14125 D115 -3.14095 -0.00001 -0.00078 0.00002 -0.00076 3.14147 D116 0.00074 -0.00001 -0.00021 -0.00004 -0.00025 0.00048 D117 0.00057 0.00000 -0.00058 -0.00009 -0.00067 -0.00010 D118 3.14058 0.00001 0.00042 -0.00002 0.00040 3.14098 D119 -3.13906 -0.00000 -0.00330 -0.00017 -0.00348 3.14065 D120 0.00095 0.00000 -0.00230 -0.00011 -0.00241 -0.00146 D121 -0.00087 0.00000 0.00121 0.00003 0.00124 0.00037 D122 -3.14088 -0.00000 0.00021 -0.00003 0.00018 -3.14070 D123 3.14062 0.00001 0.00065 0.00009 0.00074 3.14136 D124 0.00061 0.00000 -0.00036 0.00003 -0.00033 0.00029 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.301077 0.001800 NO RMS Displacement 0.044885 0.001200 NO Predicted change in Energy=-1.635158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751133 -1.724511 2.541985 2 9 0 -3.577561 -1.156857 1.747053 3 9 0 -7.064926 -1.190804 -1.391737 4 8 0 -0.922205 0.303463 -1.306529 5 7 0 -2.137997 2.076957 0.718802 6 7 0 1.561068 -1.013164 0.210848 7 7 0 -1.825492 2.807927 -0.386130 8 7 0 -3.445430 3.835762 0.797268 9 7 0 8.715766 0.918326 -1.612974 10 6 0 -1.589198 -0.202872 -0.160723 11 6 0 -0.888550 -1.556820 0.224642 12 6 0 -1.448973 0.820887 0.999765 13 6 0 -3.076249 -0.468788 -0.480168 14 6 0 -0.813529 -2.520511 -0.973171 15 6 0 0.483303 -1.376330 0.835302 16 6 0 -3.992193 -0.929609 0.466821 17 6 0 -3.580927 -0.264258 -1.769002 18 6 0 2.667642 -0.971724 1.039798 19 6 0 -5.327565 -1.179843 0.197183 20 6 0 -4.914772 -0.500244 -2.094279 21 6 0 -3.104950 2.708792 1.408162 22 6 0 2.413922 -1.326796 2.341414 23 6 0 -5.761171 -0.954375 -1.098307 24 6 0 3.972158 -0.569374 0.483848 25 6 0 -2.638967 3.848404 -0.295354 26 6 0 5.132006 -0.538802 1.277559 27 6 0 4.076769 -0.204200 -0.868605 28 6 0 6.352673 -0.157819 0.744253 29 6 0 5.293558 0.178646 -1.413641 30 6 0 6.442805 0.204962 -0.609653 31 6 0 7.698253 0.599116 -1.164113 32 1 0 -1.514700 -2.015964 0.991280 33 1 0 -0.391279 1.040686 1.146408 34 1 0 -1.859581 0.428803 1.927389 35 1 0 -0.177662 -2.113912 -1.758471 36 1 0 -1.807694 -2.703289 -1.384660 37 1 0 -0.398012 -3.476946 -0.649374 38 1 0 -1.098106 1.260364 -1.363421 39 1 0 -2.902349 0.081837 -2.536323 40 1 0 -5.995843 -1.535069 0.970084 41 1 0 -5.287639 -0.337664 -3.097171 42 1 0 -3.518062 2.324867 2.327928 43 1 0 3.092255 -1.379260 3.177685 44 1 0 -2.644980 4.633503 -1.035929 45 1 0 5.088604 -0.816212 2.323129 46 1 0 3.191329 -0.224087 -1.489108 47 1 0 7.236818 -0.140077 1.368970 48 1 0 5.358101 0.457698 -2.457954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437538 0.000000 3 F 8.766401 4.692001 0.000000 4 O 4.660880 4.302071 6.322430 0.000000 5 N 5.110990 3.686080 6.277520 2.953879 0.000000 6 N 2.568308 5.365266 8.775398 3.194149 4.846643 7 N 5.979620 4.831121 6.667291 2.816985 1.361196 8 N 7.181352 5.083875 6.569540 4.823874 2.192928 9 N 9.363955 12.912089 15.922550 9.662424 11.161710 10 C 3.885507 2.916038 5.698684 1.419200 2.504469 11 C 2.843723 3.115844 6.394863 2.409621 3.874228 12 C 3.701075 3.000132 6.426905 2.421612 1.459933 13 C 5.035782 2.384379 4.154733 2.432931 2.966254 14 C 3.929135 4.110844 6.404942 2.845658 5.074810 15 C 1.762308 4.167742 7.872095 3.063429 4.337047 16 C 5.238064 1.364754 3.600576 3.753674 3.541324 17 C 6.283605 3.627587 3.624785 2.757715 3.708437 18 C 2.548776 6.287848 10.034104 4.474187 5.700145 19 C 6.537992 2.337764 2.354402 4.885545 4.588265 20 C 7.422685 4.120085 2.365080 4.148143 4.718672 21 C 5.984070 3.909149 6.223158 4.233147 1.345150 22 C 1.721416 6.023289 10.188399 5.205284 5.910869 23 C 7.500330 3.592385 1.357120 5.004110 5.061447 24 C 3.993153 7.677179 11.212548 5.284135 6.662753 25 C 7.113413 5.486804 6.795938 4.066491 2.101787 26 C 4.711340 8.744082 12.502616 6.636294 7.746441 27 C 5.000332 8.144813 11.197519 5.043732 6.807853 28 C 6.087989 10.030615 13.625765 7.572472 8.779883 29 C 6.316851 9.511588 12.434147 6.217939 7.961088 30 C 6.786075 10.383464 13.602155 7.398561 8.882529 31 C 8.209560 11.777194 14.873032 8.626701 10.123300 32 H 2.761093 2.358952 6.096283 3.318241 4.149065 33 H 3.301371 3.916932 7.480595 2.615776 2.075507 34 H 3.439522 2.344843 6.382424 3.369364 2.062670 35 H 4.416811 4.976340 6.958522 2.569494 5.248159 36 H 4.787917 3.915547 5.470480 3.135404 5.233011 37 H 3.817897 4.608168 7.086981 3.872742 5.978737 38 H 5.251796 4.654643 6.450734 0.974595 2.466547 39 H 6.511531 4.509721 4.500749 2.341470 3.893659 40 H 6.930256 2.568037 2.615274 5.857046 5.290827 41 H 8.377959 5.202110 2.606742 4.761771 5.505660 42 H 5.888065 3.530348 6.227045 4.902431 2.134321 43 H 2.450340 6.825146 11.139276 6.249450 6.734024 44 H 8.047322 6.491761 7.320182 4.668021 3.141981 45 H 4.436954 8.691969 12.714120 7.110409 7.947834 46 H 4.945254 7.560467 10.302174 4.151241 6.210586 47 H 6.778680 10.868651 14.603609 8.597946 9.655315 48 H 7.140419 10.006744 12.577201 6.386846 8.300920 6 7 8 9 10 6 N 0.000000 7 N 5.140614 0.000000 8 N 6.994355 2.254124 0.000000 9 N 7.631951 10.779325 12.736380 0.000000 10 C 3.273960 3.028458 4.546857 10.467015 0.000000 11 C 2.509259 4.505765 5.995454 10.086926 1.572446 12 C 3.611991 2.451694 3.621645 10.495609 1.553859 13 C 4.720017 3.508575 4.505251 11.927236 1.544046 14 C 3.051673 5.455359 7.103771 10.150981 2.575497 15 C 1.297463 4.932590 6.527043 8.890048 2.581536 16 C 5.559786 4.403556 4.808004 13.008944 2.587729 17 C 5.560646 3.798975 4.838828 12.354412 2.560726 18 C 1.383250 6.042126 7.780770 6.869446 4.489217 19 C 6.890663 5.339203 5.390624 14.314123 3.880458 20 C 6.892982 4.837915 5.414883 13.712605 3.858304 21 C 6.087548 2.205975 1.326341 12.331356 3.638226 22 C 2.316255 6.519822 7.960428 7.771164 4.852718 23 C 7.438584 5.491055 5.648121 14.606629 4.341564 24 C 2.466746 6.765780 8.632733 5.395529 5.610569 25 C 6.444484 1.323848 1.358074 11.800484 4.187239 26 C 3.756926 7.897800 9.640534 4.829259 6.881576 27 C 2.854539 6.643973 8.699420 4.830574 5.710016 28 C 4.896490 8.772446 10.580847 3.506967 7.993393 29 C 4.241563 7.658314 9.727926 3.506902 7.006261 30 C 5.097882 8.671224 10.627291 2.584936 8.054870 31 C 6.492688 9.807437 11.768796 1.157024 9.375858 32 H 3.327917 5.026309 6.165067 10.956944 2.149410 33 H 2.984163 2.743863 4.154779 9.516692 2.165650 34 H 4.089819 3.318700 3.924215 11.162964 2.198256 35 H 2.848341 5.368721 7.253187 9.397271 2.863094 36 H 4.092765 5.600972 7.085349 11.131551 2.792463 37 H 3.263158 6.450321 8.053275 10.164049 3.518134 38 H 3.836464 1.969554 4.100144 9.823001 1.956710 39 H 5.354257 3.635178 5.049724 11.684729 2.729268 40 H 7.612867 6.171934 5.948134 15.136802 4.740464 41 H 7.635711 5.406566 5.998156 14.137740 4.724338 42 H 6.435996 3.234850 2.151976 12.929641 4.037742 43 H 3.358673 7.376826 8.695066 7.736485 5.868975 44 H 7.150534 2.103931 2.153537 11.966706 5.027045 45 H 4.116313 8.263123 9.838641 5.626530 7.151136 46 H 2.483997 5.964743 8.109035 5.642682 4.961703 47 H 5.858128 9.690024 11.412474 3.492778 8.957816 48 H 4.868614 7.837094 9.975467 3.492862 7.347013 11 12 13 14 15 11 C 0.000000 12 C 2.562885 0.000000 13 C 2.542950 2.549802 0.000000 14 C 1.539183 3.932074 3.093949 0.000000 15 C 1.512436 2.930614 3.901859 2.502298 0.000000 16 C 3.175633 3.133087 1.395743 3.835159 4.512804 17 C 3.590853 3.659076 1.399152 3.658212 4.953490 18 C 3.695040 4.490164 5.962845 4.309216 2.230888 19 C 4.455078 4.437402 2.456182 4.852179 5.849102 20 C 4.764893 4.830140 2.446734 4.707287 6.203965 21 C 4.950615 2.544254 3.696435 6.186030 5.467353 22 C 3.929372 4.618932 6.232134 4.777852 2.449106 23 C 5.084838 5.113562 2.797624 5.191108 6.550599 24 C 4.966762 5.620290 7.114738 5.369604 3.598168 25 C 5.705330 3.501325 4.343215 6.659935 6.190702 26 C 6.196135 6.725713 8.394639 6.659005 4.744206 27 C 5.261099 5.922452 7.168442 5.412139 4.146105 28 C 7.393410 7.866946 9.513174 7.738625 5.995212 29 C 6.626785 7.190183 8.446551 6.691486 5.533015 30 C 7.586085 8.077731 9.543746 7.759815 6.332775 31 C 8.961578 9.402302 10.848875 9.067468 7.743097 32 H 1.091151 2.837625 2.645250 2.145990 2.103681 33 H 2.800708 1.090199 3.483293 4.165697 2.589140 34 H 2.790151 1.087573 2.842936 4.266840 3.152818 35 H 2.179094 4.223404 3.569636 1.089196 2.776429 36 H 2.179236 4.270126 2.724029 1.091373 3.455100 37 H 2.165968 4.721817 4.031204 1.091910 2.719111 38 H 3.240738 2.429176 2.771850 3.811600 3.779866 39 H 3.789923 3.893895 2.135697 3.684947 4.995673 40 H 5.161453 5.121078 3.429901 5.621718 6.482492 41 H 5.645597 5.732581 3.428724 5.412380 7.060237 42 H 5.138642 2.882204 3.985613 6.456736 5.651346 43 H 4.959718 5.496066 7.229059 5.812677 3.506195 44 H 6.556995 4.484476 5.150557 7.384989 7.028922 45 H 6.377972 6.868137 8.639677 6.971758 4.871977 46 H 4.621529 5.368320 6.352981 4.645282 3.750193 47 H 8.326959 8.746584 10.482686 8.715514 6.886442 48 H 7.090505 7.643558 8.712536 7.011657 6.162212 16 17 18 19 20 16 C 0.000000 17 C 2.368700 0.000000 18 C 6.684570 6.887270 0.000000 19 C 1.385114 2.784766 8.042180 0.000000 20 C 2.755855 1.393067 8.218134 2.425500 0.000000 21 C 3.861514 4.377208 6.855997 4.639825 5.083351 22 C 6.686567 7.345933 1.372827 8.034299 8.606296 23 C 2.362102 2.383182 8.695786 1.384610 1.383686 24 C 7.972513 7.887809 1.474018 9.324147 9.253596 25 C 5.024096 4.469106 7.292212 5.723148 5.227442 26 C 9.168481 9.234290 2.513373 10.534742 10.597572 27 C 8.210830 7.710683 2.493338 9.514688 9.079522 28 C 10.377326 10.247155 3.785399 11.737623 11.624536 29 C 9.538844 8.892634 3.773347 10.828135 10.253495 30 C 10.551551 10.101458 4.284522 11.878985 11.475887 31 C 11.902247 11.328336 5.712426 13.217025 12.694967 32 H 2.755575 3.867418 4.311006 3.983419 4.835139 33 H 4.160587 4.514017 3.663079 5.495335 5.773951 34 H 2.920030 4.136021 4.821311 4.196221 5.135283 35 H 4.572215 3.873441 4.150983 5.587358 5.015665 36 H 3.368376 3.039893 5.376332 4.148808 3.874390 37 H 4.544552 4.658958 4.304379 5.503984 5.599074 38 H 4.064666 2.941660 4.993850 5.126248 4.266243 39 H 3.351069 1.081218 6.702495 3.865949 2.141043 40 H 2.152782 3.866442 8.682062 1.081739 3.410264 41 H 3.838049 2.163860 8.989052 3.400533 1.082246 42 H 3.778907 4.846892 7.126691 4.483010 5.430283 43 H 7.598709 8.381188 2.217418 8.934010 9.626981 44 H 5.917893 5.039985 7.996947 6.520109 5.712041 45 H 9.269284 9.602654 2.744482 10.637127 10.939875 46 H 7.478396 6.778156 2.688601 8.736624 8.133348 47 H 11.292826 11.264364 4.655895 12.661671 12.640607 48 H 9.894793 8.994559 4.638544 11.131701 10.323847 21 22 23 24 25 21 C 0.000000 22 C 6.900354 0.000000 23 C 5.172687 8.877080 0.000000 24 C 7.854056 2.540146 9.868594 0.000000 25 C 2.101862 7.698502 5.784425 7.989424 0.000000 26 C 8.855019 3.023359 11.157005 1.405759 9.061438 27 C 8.077517 3.785433 9.869174 1.404787 7.864688 28 C 9.904790 4.408082 12.279037 2.429823 9.898494 29 C 9.214074 4.965793 11.117114 2.430246 8.811507 30 C 10.074738 5.223693 12.268654 2.810593 9.790405 31 C 11.303827 6.627368 13.548940 4.238505 10.870636 32 H 5.002599 4.210925 4.850347 5.696993 6.108208 33 H 3.196108 3.860332 6.152622 4.697964 3.874798 34 H 2.649319 4.638575 5.127419 6.090103 4.152313 35 H 6.469548 4.913748 5.740725 4.963326 6.614223 36 H 6.226825 5.796586 4.332515 6.438293 6.693450 37 H 7.058635 4.634105 5.943769 5.369968 7.668635 38 H 3.715783 5.723072 5.169094 5.698063 3.195774 39 H 4.743512 7.351144 3.363702 7.536867 4.390710 40 H 5.153594 8.523385 2.161139 10.026468 6.469291 41 H 5.860295 9.480013 2.144766 9.930823 5.691116 42 H 1.078902 6.965864 5.246337 8.238972 3.158415 43 H 7.632085 1.078071 9.841128 2.947355 8.499258 44 H 3.144784 8.516109 6.398353 8.553723 1.079290 45 H 8.966445 2.723041 11.377300 2.165718 9.398428 46 H 7.525893 4.061186 8.990734 2.149761 7.211281 47 H 10.727057 5.061054 13.255122 3.409654 10.780032 48 H 9.572748 5.906483 11.290740 3.410266 8.951359 26 27 28 29 30 26 C 0.000000 27 C 2.414851 0.000000 28 C 1.385493 2.789839 0.000000 29 C 2.789873 1.387159 2.427229 0.000000 30 C 2.415149 2.415077 1.404562 1.402803 0.000000 31 C 3.720517 3.721261 2.454668 2.453898 1.427912 32 H 6.814886 6.164916 8.087601 7.546677 8.415306 33 H 5.746186 5.057022 6.861416 6.293992 7.105412 34 H 7.088077 6.592308 8.317755 7.898890 8.684256 35 H 6.315935 4.747530 7.261901 5.942136 7.108273 36 H 7.741567 6.413943 8.809273 7.663822 8.782328 37 H 6.551859 5.548206 7.650526 6.807454 7.768835 38 H 7.001862 5.400844 7.871953 6.482747 7.651626 39 H 8.915254 7.181309 9.822172 8.273010 9.542490 40 H 11.176588 10.325188 12.427135 11.664886 12.658722 41 H 11.302554 9.626862 12.259109 10.726723 12.003562 42 H 9.172107 8.619482 10.300639 9.810722 10.599162 43 H 2.911603 4.326950 4.247804 5.324761 5.299044 44 H 9.622187 8.283313 10.348119 9.110917 10.118375 45 H 1.082616 3.403754 2.127017 3.872364 3.387900 46 H 3.394072 1.081399 3.871226 2.141789 3.395530 47 H 2.144194 3.872565 1.082727 3.408924 2.159735 48 H 3.872750 2.146148 3.409130 1.082879 2.157934 31 32 33 34 35 31 C 0.000000 32 H 9.816459 0.000000 33 H 8.424607 3.260253 0.000000 34 H 10.046819 2.640479 1.772073 0.000000 35 H 8.351276 3.059149 4.293652 4.783285 0.000000 36 H 10.065662 2.490653 4.736020 4.558767 1.773162 37 H 9.079028 2.464388 4.861469 4.902119 1.771020 38 H 8.823429 4.056167 2.616698 3.478616 3.519804 39 H 10.701556 4.332473 4.559318 4.597008 3.584730 40 H 14.022761 4.506923 6.170636 4.677808 6.452233 41 H 13.162358 5.810955 6.624361 6.130682 5.573064 42 H 11.873428 4.964162 3.580766 2.550696 6.896354 43 H 6.631772 5.139047 4.702896 5.417842 5.966382 44 H 11.102935 7.042905 4.769707 5.203615 7.220619 45 H 4.579769 6.842284 5.904393 7.069933 6.788008 46 H 4.593000 5.613363 4.623924 6.132732 3.872221 47 H 2.678775 8.958274 7.722149 9.131261 8.285615 48 H 2.677748 8.077847 6.810776 8.445532 6.143869 36 37 38 39 40 36 H 0.000000 37 H 1.768162 0.000000 38 H 4.026724 4.841704 0.000000 39 H 3.206482 4.743124 2.453552 0.000000 40 H 4.944710 6.142414 6.103075 4.947624 0.000000 41 H 4.543005 6.305178 4.807470 2.485989 4.298593 42 H 6.480048 7.229113 4.540420 5.391774 4.783539 43 H 6.824775 5.588259 6.719255 8.409517 9.353679 44 H 7.392643 8.424825 3.725338 4.799488 7.300935 45 H 8.054048 6.783674 7.495212 9.395537 11.189838 46 H 5.581002 4.916260 4.540775 6.190570 9.600543 47 H 9.795700 8.573158 8.882463 10.867533 13.311966 48 H 7.905215 7.203140 6.597339 8.269368 12.026414 41 42 43 44 45 41 H 0.000000 42 H 6.296998 0.000000 43 H 10.520522 7.624889 0.000000 44 H 5.995404 4.172242 9.317925 0.000000 45 H 11.716446 9.161938 2.243368 10.039472 0.000000 46 H 8.630855 8.129136 4.808659 7.606842 4.299235 47 H 13.298401 11.075333 4.688755 11.234791 2.445895 48 H 10.694531 10.255597 6.345779 9.138316 4.955223 46 47 48 46 H 0.000000 47 H 4.953953 0.000000 48 H 2.469493 4.304911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701062 0.0615852 0.0586791 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9083866474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.21D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000100 0.001698 -0.000041 Rot= 0.999999 0.001618 0.000123 -0.000223 Ang= 0.19 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1643 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2413 724. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82532008 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000008019 0.000004309 2 9 0.000036569 0.000004224 -0.000017835 3 9 0.000022712 0.000004156 0.000011368 4 8 -0.000037297 0.000040427 0.000023130 5 7 0.000068254 -0.000034564 0.000036071 6 7 0.000053556 -0.000009743 -0.000029512 7 7 0.000019922 -0.000007919 -0.000038014 8 7 -0.000015261 0.000040205 0.000021155 9 7 0.000054646 0.000034514 -0.000029768 10 6 -0.000015954 -0.000005175 -0.000023719 11 6 -0.000003723 -0.000017177 -0.000006626 12 6 -0.000037918 0.000001753 -0.000013167 13 6 0.000038719 0.000015128 0.000017302 14 6 -0.000006782 0.000022284 0.000003237 15 6 -0.000052964 0.000008961 0.000034710 16 6 -0.000000421 -0.000004020 0.000010570 17 6 0.000013543 -0.000003482 0.000003442 18 6 -0.000030583 0.000046433 -0.000014141 19 6 0.000036796 0.000007299 0.000008368 20 6 0.000022608 0.000013616 -0.000002807 21 6 -0.000052012 -0.000010426 -0.000000387 22 6 -0.000002597 -0.000022371 0.000008812 23 6 -0.000060728 -0.000017863 -0.000024453 24 6 -0.000015783 -0.000008540 -0.000011341 25 6 -0.000010695 -0.000009146 -0.000008967 26 6 -0.000002262 -0.000019423 0.000001768 27 6 -0.000005013 -0.000023414 0.000042756 28 6 0.000030915 0.000007121 -0.000008443 29 6 0.000021039 0.000009834 -0.000006461 30 6 -0.000007950 0.000016344 -0.000007231 31 6 -0.000040707 -0.000044040 0.000034971 32 1 -0.000023430 -0.000001438 0.000001761 33 1 0.000001888 0.000004860 -0.000009272 34 1 0.000010783 -0.000022771 0.000010674 35 1 -0.000005789 0.000006377 0.000003760 36 1 -0.000006924 -0.000004803 0.000000755 37 1 0.000010769 -0.000005871 0.000001808 38 1 -0.000001072 -0.000017856 0.000008414 39 1 0.000000925 -0.000002156 -0.000006916 40 1 -0.000007494 -0.000000237 -0.000007895 41 1 -0.000000809 0.000001428 0.000002339 42 1 0.000005373 -0.000009541 0.000005219 43 1 -0.000014189 -0.000033161 0.000008892 44 1 0.000007057 0.000000456 -0.000000442 45 1 -0.000001207 0.000039054 -0.000040227 46 1 -0.000004032 0.000001096 0.000004207 47 1 -0.000001894 0.000005500 -0.000019944 48 1 0.000009516 -0.000003952 0.000017771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068254 RMS 0.000021701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100385 RMS 0.000019054 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 20 21 18 22 24 25 26 27 28 DE= 3.01D-06 DEPred=-1.64D-05 R=-1.84D-01 Trust test=-1.84D-01 RLast= 1.64D-01 DXMaxT set to 2.23D-01 ITU= -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00002 0.00032 0.00212 0.00395 0.00675 Eigenvalues --- 0.00780 0.00812 0.01145 0.01245 0.01464 Eigenvalues --- 0.01526 0.01752 0.01837 0.02032 0.02046 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02154 Eigenvalues --- 0.02159 0.02162 0.02173 0.02185 0.02195 Eigenvalues --- 0.02223 0.02238 0.02276 0.02283 0.02312 Eigenvalues --- 0.02334 0.02468 0.02505 0.02940 0.02995 Eigenvalues --- 0.03742 0.04128 0.04794 0.04915 0.05273 Eigenvalues --- 0.05483 0.05627 0.05686 0.05875 0.07429 Eigenvalues --- 0.07845 0.08140 0.08944 0.09265 0.12317 Eigenvalues --- 0.13347 0.14780 0.15252 0.15954 0.15986 Eigenvalues --- 0.16000 0.16006 0.16012 0.16018 0.16021 Eigenvalues --- 0.16029 0.16054 0.16209 0.16379 0.17381 Eigenvalues --- 0.17514 0.18824 0.19389 0.19918 0.21659 Eigenvalues --- 0.22115 0.22549 0.22809 0.23490 0.23913 Eigenvalues --- 0.24188 0.24279 0.24713 0.24863 0.24974 Eigenvalues --- 0.25054 0.25372 0.25952 0.26360 0.26733 Eigenvalues --- 0.27266 0.28349 0.28786 0.29055 0.30249 Eigenvalues --- 0.31094 0.31713 0.33619 0.34215 0.34579 Eigenvalues --- 0.34698 0.34849 0.35055 0.35197 0.35451 Eigenvalues --- 0.35614 0.35623 0.35647 0.35720 0.35788 Eigenvalues --- 0.35809 0.35944 0.36119 0.36274 0.36753 Eigenvalues --- 0.37576 0.39591 0.40357 0.41126 0.42092 Eigenvalues --- 0.42773 0.42891 0.43515 0.44475 0.45047 Eigenvalues --- 0.46196 0.46350 0.46529 0.47161 0.47545 Eigenvalues --- 0.47875 0.48251 0.49027 0.49488 0.51234 Eigenvalues --- 0.51917 0.53155 0.54321 0.55050 0.60174 Eigenvalues --- 0.62478 0.66944 1.30038 Eigenvalue 1 is 1.98D-05 Eigenvector: D91 D92 D89 D90 D6 1 0.42976 0.42522 0.39226 0.38773 0.19650 D7 D5 D14 D15 D13 1 0.18707 0.17334 -0.15988 -0.15405 -0.15404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 RFO step: Lambda=-1.71206196D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20944 0.61153 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.17903 Iteration 1 RMS(Cart)= 0.09807812 RMS(Int)= 0.00465439 Iteration 2 RMS(Cart)= 0.00883512 RMS(Int)= 0.00002605 Iteration 3 RMS(Cart)= 0.00006599 RMS(Int)= 0.00000625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33028 -0.00001 0.00041 -0.00304 -0.00264 3.32764 R2 3.25300 0.00001 -0.00038 0.00143 0.00105 3.25405 R3 2.57901 -0.00001 0.00022 -0.00127 -0.00106 2.57795 R4 2.56459 -0.00002 -0.00039 0.00029 -0.00010 2.56448 R5 2.68190 -0.00003 -0.00021 0.00230 0.00209 2.68399 R6 1.84172 -0.00002 -0.00007 0.00028 0.00020 1.84192 R7 2.57229 0.00002 -0.00016 -0.00100 -0.00115 2.57113 R8 2.75887 -0.00003 0.00003 0.00006 0.00008 2.75896 R9 2.54197 0.00004 -0.00006 0.00060 0.00055 2.54251 R10 2.45185 0.00004 -0.00046 -0.00014 -0.00061 2.45124 R11 2.61396 -0.00001 0.00040 -0.00122 -0.00082 2.61315 R12 2.50171 0.00001 -0.00010 0.00080 0.00069 2.50240 R13 2.50642 0.00003 -0.00015 -0.00187 -0.00202 2.50440 R14 2.56639 0.00003 0.00011 -0.00145 -0.00134 2.56505 R15 2.18646 0.00007 -0.00002 -0.00063 -0.00065 2.18581 R16 2.97149 -0.00002 0.00010 0.00130 0.00140 2.97289 R17 2.93637 -0.00004 0.00003 0.00060 0.00063 2.93700 R18 2.91782 -0.00010 0.00034 0.00284 0.00318 2.92101 R19 2.90863 -0.00002 0.00011 0.00074 0.00085 2.90948 R20 2.85809 -0.00001 -0.00005 0.00060 0.00055 2.85864 R21 2.06198 0.00002 -0.00010 -0.00036 -0.00047 2.06151 R22 2.06018 0.00000 -0.00001 0.00011 0.00010 2.06028 R23 2.05522 0.00001 -0.00004 -0.00044 -0.00048 2.05473 R24 2.63757 -0.00005 -0.00018 0.00191 0.00173 2.63931 R25 2.64401 -0.00001 0.00023 -0.00078 -0.00055 2.64346 R26 2.05828 -0.00001 0.00005 -0.00034 -0.00030 2.05799 R27 2.06240 0.00001 -0.00002 -0.00026 -0.00028 2.06212 R28 2.06341 0.00001 -0.00002 -0.00021 -0.00023 2.06318 R29 2.61749 -0.00001 0.00004 -0.00096 -0.00092 2.61657 R30 2.63252 -0.00000 -0.00018 0.00076 0.00059 2.63310 R31 2.04321 0.00000 -0.00003 -0.00021 -0.00024 2.04297 R32 2.59427 0.00005 0.00011 0.00046 0.00058 2.59485 R33 2.78549 0.00004 0.00021 0.00109 0.00130 2.78679 R34 2.61653 0.00002 -0.00009 0.00084 0.00075 2.61728 R35 2.04419 -0.00000 0.00001 0.00007 0.00009 2.04428 R36 2.61479 0.00002 0.00014 -0.00146 -0.00132 2.61347 R37 2.04515 -0.00000 0.00002 0.00005 0.00007 2.04522 R38 2.03883 0.00000 -0.00001 -0.00003 -0.00004 2.03879 R39 2.03726 0.00000 -0.00011 0.00022 0.00011 2.03737 R40 2.65650 0.00001 0.00041 -0.00011 0.00030 2.65680 R41 2.65466 -0.00003 0.00028 0.00095 0.00123 2.65589 R42 2.03956 0.00000 0.00001 -0.00012 -0.00011 2.03945 R43 2.61820 0.00004 -0.00014 -0.00084 -0.00098 2.61723 R44 2.04585 -0.00005 -0.00006 -0.00003 -0.00009 2.04576 R45 2.62135 0.00003 -0.00010 -0.00057 -0.00068 2.62068 R46 2.04355 0.00000 -0.00016 -0.00043 -0.00059 2.04295 R47 2.65424 -0.00003 0.00009 0.00083 0.00092 2.65516 R48 2.04606 -0.00001 -0.00002 0.00024 0.00022 2.04628 R49 2.65091 -0.00002 -0.00005 -0.00024 -0.00029 2.65062 R50 2.04634 -0.00002 0.00001 0.00030 0.00031 2.04665 R51 2.69836 0.00001 -0.00016 -0.00014 -0.00030 2.69806 A1 1.55911 0.00000 -0.00006 0.00099 0.00093 1.56004 A2 1.88873 -0.00001 0.00020 -0.00104 -0.00084 1.88788 A3 2.10585 -0.00003 0.00018 0.00161 0.00176 2.10761 A4 1.90582 0.00000 0.00008 0.00131 0.00138 1.90720 A5 2.27151 0.00002 -0.00026 -0.00297 -0.00326 2.26825 A6 1.96544 0.00001 0.00041 0.00017 0.00059 1.96603 A7 1.79807 -0.00001 0.00031 -0.00152 -0.00120 1.79687 A8 1.79880 -0.00001 0.00050 0.00093 0.00142 1.80022 A9 1.87093 0.00004 0.00009 -0.00151 -0.00142 1.86951 A10 1.90233 -0.00002 0.00015 -0.00315 -0.00300 1.89934 A11 1.92521 -0.00001 -0.00012 0.00250 0.00238 1.92759 A12 1.92203 -0.00001 -0.00015 -0.00017 -0.00032 1.92171 A13 1.90874 -0.00003 0.00037 0.00031 0.00068 1.90941 A14 1.93360 0.00002 -0.00033 0.00191 0.00158 1.93517 A15 1.94992 0.00001 0.00014 0.00129 0.00143 1.95135 A16 1.98270 -0.00000 0.00026 -0.00189 -0.00163 1.98107 A17 1.85335 -0.00001 0.00005 0.00005 0.00010 1.85345 A18 1.92273 -0.00000 0.00001 0.00012 0.00013 1.92286 A19 1.88734 -0.00000 -0.00025 0.00091 0.00065 1.88799 A20 1.86193 0.00001 -0.00024 -0.00043 -0.00067 1.86126 A21 1.96116 -0.00005 -0.00001 0.00100 0.00098 1.96215 A22 1.88632 0.00001 -0.00007 0.00124 0.00117 1.88749 A23 1.87144 0.00003 -0.00012 -0.00261 -0.00274 1.86870 A24 1.89742 0.00001 0.00059 -0.00057 0.00002 1.89743 A25 1.94487 0.00000 -0.00034 0.00046 0.00012 1.94498 A26 1.90101 -0.00001 -0.00005 0.00051 0.00047 1.90148 A27 2.15137 -0.00005 0.00042 -0.00110 -0.00068 2.15069 A28 2.10923 0.00002 -0.00016 0.00090 0.00074 2.10997 A29 2.02255 0.00003 -0.00025 0.00021 -0.00004 2.02251 A30 1.93458 -0.00001 0.00025 0.00009 0.00034 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2.12628 A68 2.15977 0.00000 0.00023 0.00076 0.00099 2.16076 A69 2.11246 0.00002 0.00011 -0.00033 -0.00023 2.11223 A70 2.10208 -0.00001 0.00108 -0.00177 -0.00071 2.10137 A71 2.06864 -0.00001 -0.00119 0.00211 0.00090 2.06954 A72 2.11220 0.00002 0.00039 -0.00067 -0.00029 2.11192 A73 2.07907 -0.00002 -0.00006 0.00060 0.00054 2.07960 A74 2.09191 -0.00000 -0.00033 0.00007 -0.00026 2.09166 A75 2.09278 0.00000 0.00018 -0.00047 -0.00029 2.09249 A76 2.09654 0.00001 -0.00038 0.00042 0.00003 2.09657 A77 2.09387 -0.00002 0.00020 0.00005 0.00025 2.09411 A78 2.09280 0.00001 -0.00005 -0.00025 -0.00030 2.09250 A79 2.09708 0.00000 -0.00012 -0.00034 -0.00045 2.09663 A80 2.09330 -0.00002 0.00017 0.00058 0.00075 2.09405 A81 2.08868 -0.00002 -0.00012 0.00083 0.00071 2.08939 A82 2.09672 -0.00000 0.00019 -0.00090 -0.00071 2.09602 A83 2.09778 0.00002 -0.00007 0.00007 -0.00000 2.09778 A84 3.14117 0.00002 -0.00032 -0.00269 -0.00300 3.13816 A85 3.14171 -0.00002 -0.00051 -0.00319 -0.00369 3.13801 D1 0.00946 -0.00000 0.00100 -0.00626 -0.00527 0.00420 D2 3.11504 -0.00001 0.00049 -0.00102 -0.00052 3.11452 D3 -0.00512 0.00001 -0.00013 0.00664 0.00651 0.00139 D4 3.13859 0.00002 0.00466 0.01656 0.02122 -3.12338 D5 -2.77682 -0.00001 0.00136 -0.01538 -0.01403 -2.79085 D6 -0.69687 0.00000 0.00131 -0.01816 -0.01684 -0.71371 D7 1.42968 0.00000 0.00092 -0.01625 -0.01532 1.41436 D8 -3.14027 -0.00001 0.00117 0.00603 0.00723 -3.13304 D9 -0.00369 0.00001 0.00034 -0.00388 -0.00355 -0.00723 D10 -1.00609 0.00001 -0.00009 0.00028 0.00019 -1.00590 D11 1.08747 -0.00000 0.00058 0.00101 0.00160 1.08907 D12 3.13436 0.00001 0.00043 0.00088 0.00131 3.13567 D13 2.14170 -0.00001 0.00094 0.01251 0.01344 2.15514 D14 -2.04793 -0.00002 0.00161 0.01324 0.01485 -2.03308 D15 -0.00104 -0.00000 0.00146 0.01310 0.01456 0.01352 D16 0.00018 -0.00001 0.00001 0.00150 0.00151 0.00169 D17 -3.13670 -0.00000 -0.00023 0.00177 0.00153 -3.13517 D18 3.13613 0.00000 -0.00093 -0.00963 -0.01054 3.12559 D19 -0.00075 0.00001 -0.00117 -0.00936 -0.01053 -0.01128 D20 -0.01103 -0.00000 -0.00158 0.00403 0.00245 -0.00858 D21 -3.11404 0.00000 -0.00101 -0.00173 -0.00274 -3.11677 D22 0.00709 0.00001 0.00150 0.00127 0.00278 0.00987 D23 -3.13576 -0.00001 -0.00138 -0.00839 -0.00979 3.13764 D24 0.00612 0.00000 -0.00058 0.00512 0.00454 0.01066 D25 -3.13844 -0.00001 0.00025 0.00127 0.00152 -3.13692 D26 0.00332 0.00001 -0.00034 0.00152 0.00119 0.00451 D27 3.13999 0.00000 -0.00009 0.00125 0.00117 3.14116 D28 -0.00606 -0.00001 0.00059 -0.00429 -0.00370 -0.00976 D29 3.13857 -0.00000 -0.00026 -0.00035 -0.00061 3.13795 D30 -0.92056 -0.00001 -0.00116 -0.00582 -0.00698 -0.92754 D31 1.26773 -0.00001 -0.00084 -0.00610 -0.00694 1.26079 D32 -2.97451 -0.00000 -0.00096 -0.00763 -0.00860 -2.98310 D33 -2.98778 -0.00001 -0.00132 -0.00107 -0.00239 -2.99017 D34 -0.79949 -0.00001 -0.00099 -0.00135 -0.00235 -0.80184 D35 1.24145 -0.00000 -0.00112 -0.00288 -0.00400 1.23745 D36 1.16672 -0.00001 -0.00105 -0.00354 -0.00458 1.16213 D37 -2.92818 -0.00001 -0.00072 -0.00382 -0.00454 -2.93272 D38 -0.88723 -0.00000 -0.00084 -0.00535 -0.00620 -0.89343 D39 1.14096 -0.00002 0.00082 0.00571 0.00653 1.14749 D40 -0.94615 -0.00001 0.00052 0.00392 0.00444 -0.94171 D41 -3.04141 -0.00001 0.00041 0.00337 0.00378 -3.03764 D42 -3.09439 0.00001 0.00093 0.00192 0.00286 -3.09153 D43 1.10169 0.00003 0.00064 0.00013 0.00077 1.10246 D44 -0.99358 0.00003 0.00053 -0.00042 0.00011 -0.99347 D45 -0.98050 -0.00001 0.00108 0.00346 0.00453 -0.97597 D46 -3.06761 0.00000 0.00078 0.00166 0.00244 -3.06517 D47 1.12030 -0.00000 0.00067 0.00111 0.00178 1.12208 D48 -3.10451 0.00001 0.00105 -0.00007 0.00098 -3.10352 D49 0.04634 0.00002 0.00006 -0.00132 -0.00126 0.04508 D50 1.12517 -0.00002 0.00078 0.00011 0.00090 1.12607 D51 -2.00716 -0.00001 -0.00020 -0.00114 -0.00134 -2.00850 D52 -0.99655 -0.00000 0.00095 -0.00111 -0.00017 -0.99671 D53 2.15430 0.00000 -0.00004 -0.00236 -0.00241 2.15189 D54 1.13094 -0.00000 0.00056 0.01110 0.01166 1.14259 D55 -0.97851 -0.00000 0.00053 0.01075 0.01128 -0.96723 D56 -3.06024 -0.00000 0.00062 0.01130 0.01192 -3.04832 D57 -1.09013 0.00000 0.00011 0.01251 0.01262 -1.07751 D58 3.08361 0.00000 0.00008 0.01216 0.01224 3.09585 D59 1.00188 -0.00000 0.00017 0.01271 0.01288 1.01476 D60 -3.11881 -0.00001 0.00054 0.01244 0.01298 -3.10583 D61 1.05492 -0.00001 0.00051 0.01209 0.01260 1.06753 D62 -1.02681 -0.00001 0.00060 0.01265 0.01325 -1.01356 D63 1.92312 -0.00001 0.00267 -0.00431 -0.00164 1.92148 D64 -1.25955 -0.00002 0.00207 0.00176 0.00383 -1.25573 D65 -2.15735 -0.00000 0.00305 -0.00394 -0.00089 -2.15824 D66 0.94317 -0.00001 0.00246 0.00212 0.00458 0.94775 D67 -0.11282 -0.00000 0.00262 -0.00305 -0.00043 -0.11324 D68 2.98770 -0.00001 0.00202 0.00302 0.00504 2.99274 D69 0.00632 -0.00000 -0.00041 0.00050 0.00009 0.00641 D70 -3.13586 0.00000 -0.00068 0.00014 -0.00054 -3.13640 D71 3.13908 -0.00001 0.00053 0.00170 0.00223 3.14131 D72 -0.00310 -0.00000 0.00027 0.00134 0.00160 -0.00150 D73 3.13585 -0.00000 0.00054 -0.00046 0.00009 3.13593 D74 0.00325 -0.00000 0.00052 -0.00085 -0.00033 0.00292 D75 0.00285 0.00000 -0.00038 -0.00161 -0.00199 0.00086 D76 -3.12974 0.00000 -0.00040 -0.00201 -0.00241 -3.13215 D77 -3.14072 0.00000 -0.00026 -0.00075 -0.00101 3.14145 D78 0.00140 0.00000 -0.00021 -0.00024 -0.00045 0.00095 D79 0.00144 0.00000 0.00000 -0.00040 -0.00039 0.00104 D80 -3.13962 -0.00000 0.00005 0.00012 0.00016 -3.13946 D81 -0.00104 -0.00000 0.00022 0.00097 0.00119 0.00016 D82 -3.14026 -0.00000 0.00009 0.00032 0.00041 -3.13985 D83 3.13147 -0.00000 0.00024 0.00137 0.00162 3.13309 D84 -0.00775 -0.00000 0.00012 0.00071 0.00083 -0.00692 D85 0.00024 -0.00001 -0.00071 -0.00599 -0.00670 -0.00646 D86 3.13948 -0.00002 -0.00605 -0.01702 -0.02307 3.11641 D87 -3.13999 0.00001 0.00242 0.00445 0.00686 -3.13313 D88 -0.00076 -0.00000 -0.00293 -0.00657 -0.00951 -0.01026 D89 -3.11753 -0.00002 -0.04950 -0.12183 -0.17132 2.99433 D90 0.02461 -0.00002 -0.04973 -0.12339 -0.17312 -0.14851 D91 0.02264 -0.00004 -0.05276 -0.13274 -0.18551 -0.16287 D92 -3.11840 -0.00004 -0.05299 -0.13431 -0.18730 2.97748 D93 -3.14142 0.00000 0.00015 0.00036 0.00051 -3.14091 D94 0.00062 -0.00000 -0.00018 -0.00034 -0.00052 0.00010 D95 -0.00037 0.00000 0.00011 -0.00016 -0.00005 -0.00042 D96 -3.14151 0.00000 -0.00023 -0.00086 -0.00109 3.14059 D97 3.14124 0.00000 -0.00026 -0.00064 -0.00091 3.14034 D98 -0.00081 0.00000 0.00007 0.00006 0.00013 -0.00067 D99 -0.00269 -0.00000 -0.00014 0.00001 -0.00013 -0.00282 D100 3.13844 -0.00000 0.00020 0.00071 0.00091 3.13936 D101 -3.14065 -0.00000 -0.00285 -0.00744 -0.01029 3.13224 D102 0.00321 -0.00002 -0.00603 -0.01606 -0.02209 -0.01888 D103 0.00039 -0.00000 -0.00262 -0.00589 -0.00852 -0.00813 D104 -3.13893 -0.00001 -0.00580 -0.01452 -0.02032 3.12394 D105 3.14094 0.00001 0.00249 0.00672 0.00921 -3.13304 D106 -0.00080 0.00000 0.00143 0.00393 0.00536 0.00456 D107 -0.00012 0.00000 0.00226 0.00520 0.00747 0.00735 D108 3.14133 0.00000 0.00120 0.00241 0.00362 -3.13824 D109 -0.00029 -0.00000 0.00130 0.00283 0.00413 0.00384 D110 -3.14103 -0.00000 -0.00050 -0.00147 -0.00197 3.14019 D111 3.13908 0.00001 0.00442 0.01129 0.01572 -3.12839 D112 -0.00167 0.00001 0.00262 0.00699 0.00962 0.00796 D113 -0.00026 -0.00000 -0.00059 -0.00146 -0.00205 -0.00231 D114 -3.14125 -0.00000 -0.00089 -0.00256 -0.00345 3.13848 D115 3.14147 0.00000 0.00048 0.00135 0.00183 -3.13988 D116 0.00048 -0.00000 0.00017 0.00025 0.00043 0.00091 D117 -0.00010 0.00000 0.00044 0.00104 0.00147 0.00138 D118 3.14098 0.00000 -0.00025 -0.00052 -0.00077 3.14021 D119 3.14065 0.00000 0.00223 0.00533 0.00756 -3.13497 D120 -0.00146 0.00000 0.00154 0.00378 0.00532 0.00386 D121 0.00037 -0.00000 -0.00079 -0.00172 -0.00251 -0.00214 D122 -3.14070 -0.00000 -0.00010 -0.00016 -0.00026 -3.14097 D123 3.14136 0.00000 -0.00048 -0.00062 -0.00111 3.14026 D124 0.00029 0.00000 0.00021 0.00093 0.00114 0.00143 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.682571 0.001800 NO RMS Displacement 0.101751 0.001200 NO Predicted change in Energy=-1.364794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756123 -1.750972 2.520421 2 9 0 -3.586967 -1.183142 1.728013 3 9 0 -7.063558 -1.166825 -1.420664 4 8 0 -0.916588 0.328227 -1.291863 5 7 0 -2.144665 2.066608 0.759858 6 7 0 1.557290 -1.006166 0.198501 7 7 0 -1.836835 2.817944 -0.331896 8 7 0 -3.442813 3.827353 0.885161 9 7 0 8.730619 0.882883 -1.614060 10 6 0 -1.590538 -0.198093 -0.157825 11 6 0 -0.889106 -1.557975 0.207737 12 6 0 -1.452428 0.807579 1.019062 13 6 0 -3.077944 -0.459810 -0.487080 14 6 0 -0.813668 -2.506096 -1.002982 15 6 0 0.483127 -1.383587 0.820036 16 6 0 -3.996971 -0.936157 0.450546 17 6 0 -3.579547 -0.233043 -1.773073 18 6 0 2.665785 -0.970995 1.024448 19 6 0 -5.330982 -1.182064 0.172806 20 6 0 -4.912534 -0.464393 -2.106424 21 6 0 -3.102913 2.688186 1.470920 22 6 0 2.418699 -1.349354 2.321095 23 6 0 -5.760497 -0.935281 -1.120584 24 6 0 3.970715 -0.566139 0.469469 25 6 0 -2.647813 3.858183 -0.214596 26 6 0 5.083736 -0.346388 1.299833 27 6 0 4.124230 -0.392857 -0.916770 28 6 0 6.308446 0.023002 0.768988 29 6 0 5.345475 -0.022329 -1.459440 30 6 0 6.448921 0.187474 -0.619313 31 6 0 7.709038 0.569826 -1.171027 32 1 0 -1.513602 -2.027404 0.969126 33 1 0 -0.395066 1.026296 1.170049 34 1 0 -1.863786 0.400865 1.939729 35 1 0 -0.168856 -2.094674 -1.778195 36 1 0 -1.806213 -2.675006 -1.423807 37 1 0 -0.408958 -3.470288 -0.689057 38 1 0 -1.104081 1.283487 -1.340571 39 1 0 -2.899579 0.127558 -2.532263 40 1 0 -6.002731 -1.549570 0.936972 41 1 0 -5.283117 -0.284834 -3.107306 42 1 0 -3.509593 2.287915 2.386550 43 1 0 3.103337 -1.429574 3.150066 44 1 0 -2.657312 4.657096 -0.940121 45 1 0 4.996241 -0.455011 2.373379 46 1 0 3.274674 -0.555906 -1.565162 47 1 0 7.155831 0.189819 1.422180 48 1 0 5.448573 0.104449 -2.530085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451154 0.000000 3 F 8.776149 4.690535 0.000000 4 O 4.653444 4.305208 6.327481 0.000000 5 N 5.107647 3.684893 6.277362 2.956298 0.000000 6 N 2.566693 5.369740 8.773057 3.181488 4.843710 7 N 5.977803 4.828548 6.662015 2.822602 1.360585 8 N 7.170972 5.082936 6.585472 4.833749 2.191144 9 N 9.360754 12.929070 15.927798 9.668509 11.194128 10 C 3.884745 2.917608 5.699751 1.420304 2.505608 11 C 2.844737 3.119326 6.397543 2.409837 3.875419 12 C 3.698372 3.003637 6.429255 2.420182 1.459977 13 C 5.041054 2.385152 4.154103 2.437240 2.967937 14 C 3.930498 4.110927 6.405407 2.850865 5.078265 15 C 1.760911 4.174957 7.875290 3.057716 4.337367 16 C 5.247876 1.364195 3.599804 3.758114 3.541654 17 C 6.287784 3.627719 3.624152 2.763681 3.709854 18 C 2.548158 6.295786 10.033795 4.459448 5.695390 19 C 6.548877 2.336720 2.353975 4.890103 4.588150 20 C 7.429444 4.120271 2.364442 4.154436 4.720449 21 C 5.974925 3.909935 6.237714 4.240565 1.345440 22 C 1.721972 6.037167 10.195453 5.195371 5.910206 23 C 7.509235 3.591682 1.357066 5.008917 5.061783 24 C 3.992973 7.686558 11.211093 5.271424 6.664349 25 C 7.108425 5.483675 6.797360 4.076547 2.100586 26 C 4.710724 8.721501 12.475214 6.570836 7.639627 27 C 5.000291 8.190360 11.225843 5.105929 6.939675 28 C 6.086279 10.014675 13.602234 7.519401 8.696637 29 C 6.315826 9.554887 12.461761 6.274106 8.086478 30 C 6.784058 10.397479 13.603800 7.397490 8.904098 31 C 8.207065 11.793094 14.876420 8.629855 10.152051 32 H 2.763074 2.363796 6.103582 3.319261 4.147645 33 H 3.295748 3.921883 7.482671 2.611570 2.076439 34 H 3.439699 2.350160 6.386511 3.368330 2.060507 35 H 4.410421 4.980749 6.966036 2.581874 5.259449 36 H 4.793364 3.915445 5.469396 3.135004 5.231237 37 H 3.822853 4.601413 7.079894 3.879404 5.980739 38 H 5.251243 4.654587 6.444052 0.974704 2.471415 39 H 6.513267 4.510032 4.499979 2.347576 3.894595 40 H 6.944781 2.568255 2.613483 5.861969 5.290821 41 H 8.384109 5.202326 2.606269 4.768464 5.507642 42 H 5.875956 3.533822 6.249862 4.908643 2.134978 43 H 2.451360 6.844204 11.150174 6.243429 6.743731 44 H 8.043023 6.487802 7.318742 4.678990 3.140599 45 H 4.436185 8.638179 12.662551 7.000644 7.743032 46 H 4.946036 7.636789 10.357275 4.292209 6.453877 47 H 6.777099 10.834494 14.564109 8.517578 9.511058 48 H 7.139277 10.071259 12.625386 6.488339 8.504767 6 7 8 9 10 6 N 0.000000 7 N 5.140547 0.000000 8 N 6.988235 2.253730 0.000000 9 N 7.636134 10.819403 12.771392 0.000000 10 C 3.269368 3.031080 4.552248 10.479285 0.000000 11 C 2.507873 4.509774 5.998507 10.090383 1.573188 12 C 3.608517 2.452432 3.619198 10.518244 1.554192 13 C 4.717406 3.508291 4.516186 11.937968 1.545731 14 C 3.052014 5.462841 7.112669 10.146527 2.577730 15 C 1.297141 4.935791 6.524656 8.892853 2.581025 16 C 5.560418 4.401327 4.815289 13.021638 2.589551 17 C 5.556250 3.797705 4.855071 12.361665 2.562500 18 C 1.382818 6.038983 7.769074 6.868828 4.484577 19 C 6.890565 5.335153 5.400638 14.324298 3.881809 20 C 6.889472 4.835557 5.434036 13.718353 3.860520 21 C 6.081511 2.206793 1.325272 12.361582 3.642897 22 C 2.316291 6.520299 7.950944 7.765865 4.852259 23 C 7.436062 5.486698 5.663687 14.613066 4.342685 24 C 2.468130 6.769182 8.627628 5.394205 5.608608 25 C 6.443247 1.324214 1.357365 11.843971 4.192187 26 C 3.752873 7.782662 9.502320 4.827177 6.833204 27 C 2.865164 6.796000 8.849704 4.830377 5.768232 28 C 4.894704 8.681546 10.467742 3.505030 7.956244 29 C 4.250536 7.805388 9.876801 3.507494 7.059275 30 C 5.101142 8.698030 10.646997 2.584427 8.061918 31 C 6.496412 9.842858 11.798439 1.156681 9.386074 32 H 3.326735 5.027378 6.164988 10.958407 2.149956 33 H 2.981024 2.746732 4.149197 9.542011 2.165994 34 H 4.088444 3.317119 3.917430 11.184954 2.198442 35 H 2.841084 5.385884 7.272046 9.385811 2.871201 36 H 4.090240 5.600509 7.091576 11.122932 2.790040 37 H 3.275024 6.458193 8.058411 10.165510 3.519317 38 H 3.833295 1.977097 4.110328 9.846655 1.957194 39 H 5.348466 3.634449 5.065804 11.690814 2.730860 40 H 7.615415 6.167649 5.955431 15.149132 4.742628 41 H 7.631504 5.404350 6.019684 14.141363 4.726744 42 H 6.427428 3.235583 2.151394 12.953833 4.041887 43 H 3.358760 7.387203 8.695812 7.727267 5.872916 44 H 7.150655 2.103711 2.153402 12.015983 5.032182 45 H 4.106123 8.044978 9.579722 5.624518 7.061066 46 H 2.502529 6.247506 8.386993 5.642681 5.077293 47 H 5.854181 9.531624 11.218346 3.489849 8.896395 48 H 4.880649 8.079125 10.226468 3.495267 7.434260 11 12 13 14 15 11 C 0.000000 12 C 2.563480 0.000000 13 C 2.545536 2.552850 0.000000 14 C 1.539630 3.934097 3.095220 0.000000 15 C 1.512728 2.930391 3.904247 2.503018 0.000000 16 C 3.178749 3.136642 1.396660 3.835475 4.517521 17 C 3.594096 3.661085 1.398859 3.661952 4.955127 18 C 3.694430 4.485871 5.961246 4.309710 2.230697 19 C 4.457891 4.440497 2.456274 4.851975 5.853493 20 C 4.768568 4.833106 2.447042 4.710291 6.206629 21 C 4.952420 2.542629 3.707326 6.192043 5.464675 22 C 3.930824 4.618795 6.236202 4.778674 2.449650 23 C 5.087499 5.116162 2.797051 5.191571 6.553612 24 C 4.966900 5.621355 7.114062 5.368600 3.599220 25 C 5.710183 3.501006 4.347910 6.670059 6.192689 26 C 6.191563 6.643185 8.355773 6.689295 4.740420 27 C 5.268354 6.023920 7.215292 5.371783 4.153995 28 C 7.390484 7.804439 9.482359 7.762778 5.992949 29 C 6.633829 7.283077 8.490634 6.656763 5.539987 30 C 7.587966 8.093214 9.549744 7.755496 6.334875 31 C 8.964184 9.422605 10.857574 9.062342 7.745575 32 H 1.090904 2.836082 2.650481 2.146686 2.103249 33 H 2.801532 1.090251 3.486032 4.168343 2.588681 34 H 2.790494 1.087318 2.846812 4.267636 3.153725 35 H 2.179616 4.230281 3.578066 1.089039 2.771557 36 H 2.179628 4.268626 2.720634 1.091225 3.455962 37 H 2.166037 4.722991 4.028307 1.091789 2.725343 38 H 3.243051 2.432221 2.768332 3.815658 3.781631 39 H 3.793498 3.894687 2.135320 3.691323 4.996416 40 H 5.165367 5.125246 3.430726 5.621809 6.489036 41 H 5.649578 5.735369 3.429138 5.416471 7.062637 42 H 5.138585 2.879817 3.999258 6.460610 5.645858 43 H 4.961189 5.504637 7.237231 5.809444 3.506659 44 H 6.562868 4.484298 5.154115 7.396911 7.032095 45 H 6.367405 6.709221 8.565904 7.025795 4.862440 46 H 4.635124 5.557229 6.444164 4.564409 3.763902 47 H 8.321698 8.639806 10.430601 8.755700 6.882089 48 H 7.101091 7.791961 8.785998 6.954326 6.171970 16 17 18 19 20 16 C 0.000000 17 C 2.369197 0.000000 18 C 6.687518 6.882940 0.000000 19 C 1.384628 2.784710 8.044758 0.000000 20 C 2.756613 1.393377 8.215225 2.425910 0.000000 21 C 3.869931 4.391384 6.845935 4.650616 5.100086 22 C 6.695558 7.347605 1.373135 8.043673 8.610055 23 C 2.361880 2.382315 8.695095 1.385007 1.382989 24 C 7.976296 7.883298 1.474704 9.326786 9.249739 25 C 5.024772 4.476059 7.286324 5.723073 5.233797 26 C 9.139385 9.192826 2.512460 10.508800 10.561341 27 C 8.253402 7.752869 2.495924 9.550448 9.115015 28 C 10.354855 10.212739 3.784478 11.716822 11.593789 29 C 9.579375 8.933016 3.774971 10.862594 10.287893 30 C 10.560483 10.103373 4.284404 11.885672 11.476893 31 C 11.913360 11.333102 5.712148 13.225624 12.698372 32 H 2.761678 3.873953 4.311187 3.990127 4.843010 33 H 4.164448 4.515398 3.657757 5.498601 5.776240 34 H 2.925025 4.138909 4.820452 4.201086 5.139542 35 H 4.578637 3.885680 4.141576 5.593461 5.026732 36 H 3.366929 3.038072 5.375535 4.147534 3.873241 37 H 4.538100 4.659128 4.317014 5.495916 5.597010 38 H 4.062478 2.935106 4.988777 5.122103 4.259803 39 H 3.351554 1.081092 6.695543 3.865777 2.140965 40 H 2.153127 3.866446 8.688244 1.081784 3.410044 41 H 3.838841 2.164489 8.984835 3.400948 1.082283 42 H 3.792136 4.864420 7.114149 4.500987 5.452546 43 H 7.612178 8.386294 2.218107 8.947798 9.634130 44 H 5.917189 5.045570 7.991890 6.517892 5.716287 45 H 9.209053 9.528193 2.741693 10.584076 10.874399 46 H 7.555428 6.864969 2.692420 8.801700 8.205590 47 H 11.251528 11.208781 4.654696 12.623925 12.590650 48 H 9.959183 9.066086 4.640603 11.187472 10.385355 21 22 23 24 25 21 C 0.000000 22 C 6.892947 0.000000 23 C 5.187308 8.883460 0.000000 24 C 7.850461 2.539823 9.867169 0.000000 25 C 2.101659 7.695304 5.786788 7.990462 0.000000 26 C 8.732647 3.025118 11.126662 1.405920 8.930216 27 C 8.211303 3.782525 9.901697 1.405437 8.026516 28 C 9.806610 4.407101 12.253497 2.429360 9.792376 29 C 9.343937 4.961800 11.148584 2.430306 8.972216 30 C 10.092579 5.220204 12.271175 2.809783 9.817763 31 C 11.329855 6.623131 13.553460 4.237535 10.908365 32 H 5.001449 4.213141 4.857545 5.697603 6.109645 33 H 3.191369 3.858224 6.154887 4.699650 3.874493 34 H 2.643304 4.642024 5.131779 6.094109 4.148357 35 H 6.483918 4.904601 5.748313 4.952217 6.635252 36 H 6.230947 5.799269 4.330698 6.434649 6.697241 37 H 7.060431 4.642738 5.937293 5.381245 7.677504 38 H 3.724646 5.722729 5.162706 5.696570 3.206242 39 H 4.756431 7.349859 3.362636 7.529445 4.399150 40 H 5.162618 8.536765 2.160918 10.032712 6.467253 41 H 5.878120 9.482547 2.144303 9.925011 5.698876 42 H 1.078880 6.955476 5.268354 8.232607 3.158221 43 H 7.634986 1.078128 9.851413 2.946772 8.506295 44 H 3.144564 8.513451 6.398203 8.555691 1.079231 45 H 8.734439 2.728793 11.320153 2.165393 9.150564 46 H 7.772743 4.057739 9.054054 2.150419 7.508932 47 H 10.558695 5.061376 13.212231 3.409413 10.594686 48 H 9.788343 5.901494 11.345087 3.410436 9.219733 26 27 28 29 30 26 C 0.000000 27 C 2.415810 0.000000 28 C 1.384977 2.790254 0.000000 29 C 2.790539 1.386802 2.428016 0.000000 30 C 2.414925 2.414425 1.405050 1.402648 0.000000 31 C 3.719786 3.720517 2.454451 2.453622 1.427752 32 H 6.816160 6.165509 8.088798 7.547529 8.416091 33 H 5.649635 5.176181 6.790032 6.400597 7.123595 34 H 7.016831 6.681761 8.264309 7.981660 8.700306 35 H 6.334073 4.697747 7.275173 5.899497 7.095503 36 H 7.766085 6.374595 8.828097 7.627884 8.774294 37 H 6.624509 5.483815 7.710544 6.752437 7.772682 38 H 6.922232 5.506812 7.809265 6.581494 7.666113 39 H 8.868083 7.225963 9.782480 8.315908 9.542400 40 H 11.157467 10.360004 12.412344 11.698591 12.668187 41 H 11.264914 9.659622 12.226396 10.758780 12.002245 42 H 9.053497 8.739206 10.204912 9.926786 10.612213 43 H 2.918670 4.319278 4.248792 5.315550 5.293014 44 H 9.485571 8.455287 10.236244 9.285004 10.149084 45 H 1.082569 3.404313 2.127075 3.872942 3.388107 46 H 3.394819 1.081084 3.871326 2.141051 3.394567 47 H 2.143844 3.873087 1.082843 3.409711 2.160422 48 H 3.873581 2.145689 3.410264 1.083043 2.158387 31 32 33 34 35 31 C 0.000000 32 H 9.817481 0.000000 33 H 8.447811 3.258308 0.000000 34 H 10.066992 2.638406 1.772205 0.000000 35 H 8.338431 3.059516 4.299275 4.787845 0.000000 36 H 10.056483 2.496224 4.734877 4.558252 1.772940 37 H 9.080566 2.460024 4.865771 4.900292 1.770927 38 H 8.843593 4.057635 2.621462 3.480882 3.532440 39 H 10.704733 4.338723 4.559323 4.598508 3.600526 40 H 14.033820 4.514603 6.175380 4.684077 6.457814 41 H 13.163423 5.819200 6.626301 6.134702 5.585492 42 H 11.893942 4.961356 3.573770 2.543480 6.907439 43 H 6.624344 5.141014 4.710689 5.430261 5.952929 44 H 11.145416 7.045270 4.770040 5.199877 7.244389 45 H 4.579560 6.842690 5.719132 6.926800 6.826587 46 H 4.591971 5.613867 4.842699 6.293127 3.777709 47 H 2.678650 8.959933 7.601270 9.036918 8.313383 48 H 2.678305 8.078437 6.977744 8.575412 6.079226 36 37 38 39 40 36 H 0.000000 37 H 1.767669 0.000000 38 H 4.021142 4.848303 0.000000 39 H 3.206008 4.748168 2.445427 0.000000 40 H 4.944759 6.133793 6.100015 4.947515 0.000000 41 H 4.542681 6.304956 4.800555 2.486362 4.298090 42 H 6.484667 7.227046 4.548273 5.406845 4.800345 43 H 6.824596 5.589239 6.725243 8.411214 9.371908 44 H 7.397164 8.436379 3.735521 4.807319 7.296438 45 H 8.100641 6.905547 7.350492 9.313897 11.146242 46 H 5.506903 4.778109 4.754714 6.286796 9.660139 47 H 9.829807 8.664856 8.778101 10.805219 13.281892 48 H 7.847366 7.104843 6.763309 8.348184 12.078436 41 42 43 44 45 41 H 0.000000 42 H 6.320354 0.000000 43 H 10.526051 7.624534 0.000000 44 H 6.001184 4.172066 9.325355 0.000000 45 H 11.650411 8.937171 2.266297 9.782116 0.000000 46 H 8.699855 8.350426 4.798545 7.921774 4.299544 47 H 13.246470 10.912528 4.693690 11.037880 2.446306 48 H 10.754250 10.449381 6.333836 9.431858 4.955962 46 47 48 46 H 0.000000 47 H 4.954160 0.000000 48 H 2.468397 4.306090 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2696310 0.0613860 0.0587376 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3071.7194757014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.91D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000601 -0.003128 0.000621 Rot= 0.999994 -0.003370 -0.000214 0.000495 Ang= -0.39 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2543 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 1678. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82528374 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000165248 -0.000656708 0.000472684 2 9 0.000338943 -0.000032140 0.000178553 3 9 -0.000092097 -0.000038781 -0.000067920 4 8 -0.001071996 -0.000100133 0.000041089 5 7 0.000604582 -0.000600352 0.000766496 6 7 0.000945361 -0.000255809 -0.000762856 7 7 -0.000668749 -0.000037053 -0.000218850 8 7 -0.001192706 0.000952194 -0.000170237 9 7 0.000728426 0.000084948 -0.000456415 10 6 0.000242805 0.000065402 -0.000306232 11 6 -0.000057975 0.000459011 0.000082251 12 6 -0.000493994 -0.000264316 -0.000132453 13 6 0.000490919 0.000193482 0.000679903 14 6 -0.000054571 0.000253672 0.000299505 15 6 -0.000477678 0.000466680 -0.000210484 16 6 0.000469398 0.000245768 -0.000406939 17 6 0.000104870 -0.000038688 -0.000082608 18 6 0.000327397 -0.000105982 0.000116088 19 6 -0.000238951 0.000049441 -0.000414726 20 6 0.000408016 0.000171671 -0.000100753 21 6 0.000531565 -0.000572017 -0.000202735 22 6 -0.000327545 0.000318674 -0.000264155 23 6 -0.000415719 -0.000186058 0.000449342 24 6 -0.000116307 0.000039129 -0.000090908 25 6 0.000860486 0.000162807 -0.000287595 26 6 -0.000570538 -0.000139671 -0.000057734 27 6 -0.000358661 -0.000261736 0.000962772 28 6 0.000471180 0.000187451 -0.000563014 29 6 0.000076113 0.000063378 -0.000160347 30 6 0.000093561 -0.000113963 0.000325012 31 6 -0.000509695 0.000078641 0.000509409 32 1 -0.000295054 -0.000093313 0.000025297 33 1 -0.000080750 0.000021474 -0.000087337 34 1 0.000034577 -0.000234112 0.000212739 35 1 0.000021199 0.000090110 -0.000074219 36 1 -0.000102964 -0.000007624 0.000006154 37 1 0.000123705 -0.000057024 0.000019998 38 1 0.000149581 -0.000220082 0.000116646 39 1 0.000101168 -0.000021782 -0.000130985 40 1 0.000091295 0.000006316 0.000021037 41 1 0.000051383 0.000014326 0.000031275 42 1 0.000054374 -0.000040236 0.000009382 43 1 0.000024651 0.000141238 0.000049175 44 1 -0.000057335 0.000085786 0.000030348 45 1 -0.000068356 -0.000075962 -0.000037054 46 1 -0.000300205 0.000000918 -0.000140238 47 1 -0.000025967 0.000011308 -0.000123827 48 1 0.000067009 -0.000010285 0.000145468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192706 RMS 0.000344838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353979 RMS 0.000238569 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 23 24 25 26 27 28 29 DE= 3.63D-05 DEPred=-1.36D-05 R=-2.66D+00 Trust test=-2.66D+00 RLast= 3.68D-01 DXMaxT set to 1.11D-01 ITU= -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00005 0.00171 0.00236 0.00379 0.00561 Eigenvalues --- 0.00757 0.00810 0.01154 0.01353 0.01492 Eigenvalues --- 0.01595 0.01691 0.01833 0.01961 0.02046 Eigenvalues --- 0.02065 0.02101 0.02112 0.02127 0.02142 Eigenvalues --- 0.02155 0.02159 0.02169 0.02192 0.02198 Eigenvalues --- 0.02220 0.02237 0.02267 0.02284 0.02297 Eigenvalues --- 0.02348 0.02435 0.02473 0.02646 0.02934 Eigenvalues --- 0.03995 0.04681 0.04838 0.05023 0.05263 Eigenvalues --- 0.05473 0.05623 0.05714 0.06125 0.07532 Eigenvalues --- 0.07778 0.07972 0.08625 0.09185 0.11955 Eigenvalues --- 0.13445 0.14879 0.15414 0.15943 0.15977 Eigenvalues --- 0.15998 0.16003 0.16008 0.16018 0.16021 Eigenvalues --- 0.16035 0.16046 0.16168 0.16869 0.17358 Eigenvalues --- 0.17733 0.18806 0.19557 0.20804 0.21288 Eigenvalues --- 0.22025 0.22460 0.22653 0.23720 0.23796 Eigenvalues --- 0.24150 0.24191 0.24737 0.24832 0.24967 Eigenvalues --- 0.25058 0.25367 0.25781 0.26451 0.26633 Eigenvalues --- 0.27182 0.28291 0.28564 0.29057 0.30514 Eigenvalues --- 0.30821 0.31544 0.31678 0.34098 0.34574 Eigenvalues --- 0.34663 0.34731 0.34943 0.35048 0.35355 Eigenvalues --- 0.35597 0.35616 0.35636 0.35708 0.35760 Eigenvalues --- 0.35789 0.36029 0.36125 0.36257 0.36463 Eigenvalues --- 0.37540 0.39180 0.40693 0.41105 0.42213 Eigenvalues --- 0.42481 0.42890 0.43185 0.44822 0.45176 Eigenvalues --- 0.45501 0.46352 0.46441 0.47140 0.47534 Eigenvalues --- 0.47889 0.48256 0.48494 0.49064 0.50922 Eigenvalues --- 0.51782 0.52331 0.54152 0.55254 0.58136 Eigenvalues --- 0.63031 0.67714 1.30877 Eigenvalue 1 is 5.36D-05 Eigenvector: D92 D91 D90 D89 D7 1 -0.47344 -0.44619 -0.43666 -0.40942 0.12629 D14 D13 D6 D15 D5 1 -0.12487 -0.11316 0.11303 -0.10983 0.10856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.49437889D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 36 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37302 0.33767 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.28931 Iteration 1 RMS(Cart)= 0.06174102 RMS(Int)= 0.00182484 Iteration 2 RMS(Cart)= 0.00318442 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32764 0.00048 0.00155 0.00000 0.00155 3.32919 R2 3.25405 -0.00014 -0.00073 0.00000 -0.00073 3.25332 R3 2.57795 0.00027 0.00068 0.00000 0.00068 2.57864 R4 2.56448 0.00011 0.00022 0.00000 0.00022 2.56470 R5 2.68399 -0.00068 -0.00130 0.00000 -0.00130 2.68268 R6 1.84192 -0.00025 -0.00011 0.00000 -0.00011 1.84181 R7 2.57113 0.00028 0.00075 0.00000 0.00075 2.57189 R8 2.75896 -0.00009 0.00001 0.00000 0.00001 2.75897 R9 2.54251 -0.00006 -0.00042 0.00000 -0.00043 2.54209 R10 2.45124 0.00069 0.00032 0.00000 0.00032 2.45156 R11 2.61315 -0.00005 0.00052 0.00000 0.00051 2.61366 R12 2.50240 0.00002 -0.00044 0.00000 -0.00044 2.50196 R13 2.50440 0.00113 0.00130 0.00000 0.00130 2.50570 R14 2.56505 0.00044 0.00084 0.00000 0.00084 2.56589 R15 2.18581 0.00084 0.00036 0.00000 0.00036 2.18617 R16 2.97289 -0.00044 -0.00104 0.00000 -0.00104 2.97186 R17 2.93700 -0.00044 -0.00045 0.00000 -0.00045 2.93654 R18 2.92101 -0.00135 -0.00202 0.00000 -0.00202 2.91899 R19 2.90948 -0.00037 -0.00053 0.00000 -0.00053 2.90895 R20 2.85864 -0.00000 -0.00037 0.00000 -0.00037 2.85827 R21 2.06151 0.00023 0.00036 0.00000 0.00036 2.06187 R22 2.06028 -0.00009 -0.00005 0.00000 -0.00005 2.06022 R23 2.05473 0.00025 0.00032 0.00000 0.00032 2.05506 R24 2.63931 -0.00076 -0.00109 0.00000 -0.00109 2.63822 R25 2.64346 -0.00006 0.00032 0.00000 0.00032 2.64378 R26 2.05799 0.00010 0.00018 0.00000 0.00018 2.05816 R27 2.06212 0.00009 0.00022 0.00000 0.00022 2.06233 R28 2.06318 0.00010 0.00016 0.00000 0.00016 2.06334 R29 2.61657 0.00030 0.00066 0.00000 0.00066 2.61723 R30 2.63310 -0.00011 -0.00034 0.00000 -0.00034 2.63277 R31 2.04297 0.00015 0.00016 0.00000 0.00016 2.04313 R32 2.59485 -0.00019 -0.00029 0.00000 -0.00029 2.59456 R33 2.78679 -0.00062 -0.00081 0.00000 -0.00081 2.78598 R34 2.61728 -0.00010 -0.00057 0.00000 -0.00057 2.61671 R35 2.04428 -0.00005 -0.00007 0.00000 -0.00007 2.04421 R36 2.61347 0.00047 0.00080 0.00000 0.00080 2.61427 R37 2.04522 -0.00004 -0.00007 0.00000 -0.00007 2.04515 R38 2.03879 0.00000 0.00005 0.00000 0.00005 2.03884 R39 2.03737 0.00004 -0.00008 0.00000 -0.00008 2.03729 R40 2.65680 -0.00028 -0.00015 0.00000 -0.00015 2.65666 R41 2.65589 -0.00076 -0.00082 0.00000 -0.00082 2.65507 R42 2.03945 0.00004 0.00008 0.00000 0.00008 2.03953 R43 2.61723 0.00058 0.00059 0.00000 0.00059 2.61781 R44 2.04576 -0.00002 0.00009 0.00000 0.00009 2.04585 R45 2.62068 0.00041 0.00047 0.00000 0.00047 2.62114 R46 2.04295 0.00032 0.00037 0.00000 0.00037 2.04333 R47 2.65516 -0.00046 -0.00062 0.00000 -0.00062 2.65454 R48 2.04628 -0.00009 -0.00013 0.00000 -0.00013 2.04615 R49 2.65062 0.00015 0.00013 0.00000 0.00013 2.65075 R50 2.04665 -0.00014 -0.00019 0.00000 -0.00019 2.04647 R51 2.69806 0.00022 0.00025 0.00000 0.00025 2.69832 A1 1.56004 -0.00016 -0.00057 0.00000 -0.00058 1.55947 A2 1.88788 -0.00005 0.00053 0.00000 0.00053 1.88842 A3 2.10761 -0.00009 -0.00115 0.00000 -0.00115 2.10646 A4 1.90720 -0.00041 -0.00083 0.00000 -0.00083 1.90637 A5 2.26825 0.00050 0.00206 0.00000 0.00207 2.27032 A6 1.96603 -0.00037 -0.00029 0.00000 -0.00029 1.96574 A7 1.79687 0.00052 0.00076 0.00000 0.00076 1.79763 A8 1.80022 -0.00043 -0.00086 0.00000 -0.00086 1.79936 A9 1.86951 0.00015 0.00092 0.00000 0.00092 1.87043 A10 1.89934 0.00025 0.00176 0.00000 0.00176 1.90110 A11 1.92759 -0.00031 -0.00162 0.00000 -0.00162 1.92597 A12 1.92171 0.00005 0.00036 0.00000 0.00036 1.92207 A13 1.90941 0.00000 -0.00037 0.00000 -0.00037 1.90905 A14 1.93517 -0.00014 -0.00099 0.00000 -0.00099 1.93418 A15 1.95135 -0.00023 -0.00098 0.00000 -0.00098 1.95036 A16 1.98107 0.00045 0.00107 0.00000 0.00107 1.98215 A17 1.85345 -0.00010 0.00013 0.00000 0.00013 1.85359 A18 1.92286 -0.00019 0.00001 0.00000 0.00001 1.92287 A19 1.88799 0.00010 -0.00053 0.00000 -0.00053 1.88746 A20 1.86126 -0.00002 0.00028 0.00000 0.00028 1.86154 A21 1.96215 -0.00062 -0.00063 0.00000 -0.00063 1.96152 A22 1.88749 0.00012 -0.00085 0.00000 -0.00085 1.88664 A23 1.86870 0.00036 0.00178 0.00000 0.00178 1.87048 A24 1.89743 0.00012 0.00015 0.00000 0.00015 1.89759 A25 1.94498 0.00010 -0.00016 0.00000 -0.00016 1.94483 A26 1.90148 -0.00008 -0.00031 0.00000 -0.00031 1.90117 A27 2.15069 -0.00014 0.00041 0.00000 0.00041 2.15110 A28 2.10997 -0.00015 -0.00046 0.00000 -0.00046 2.10951 A29 2.02251 0.00029 0.00004 0.00000 0.00004 2.02255 A30 1.93492 -0.00005 -0.00028 0.00000 -0.00028 1.93464 A31 1.93266 -0.00004 -0.00012 0.00000 -0.00012 1.93254 A32 1.91335 0.00001 0.00036 0.00000 0.00036 1.91371 A33 1.89918 0.00003 -0.00007 0.00000 -0.00007 1.89911 A34 1.89529 0.00001 -0.00017 0.00000 -0.00017 1.89512 A35 1.88741 0.00004 0.00029 0.00000 0.00029 1.88770 A36 1.97688 0.00004 0.00009 0.00000 0.00009 1.97697 A37 2.10300 -0.00040 -0.00171 0.00000 -0.00171 2.10129 A38 2.20283 0.00035 0.00153 0.00000 0.00153 2.20435 A39 2.08592 -0.00032 -0.00038 0.00000 -0.00038 2.08554 A40 2.03224 0.00035 0.00010 0.00000 0.00010 2.03234 A41 2.16503 -0.00003 0.00028 0.00000 0.00028 2.16531 A42 2.13656 -0.00015 -0.00029 0.00000 -0.00029 2.13627 A43 2.06476 0.00009 0.00001 0.00000 0.00001 2.06477 A44 2.08183 0.00006 0.00027 0.00000 0.00027 2.08211 A45 1.99629 0.00026 -0.00025 0.00000 -0.00025 1.99604 A46 2.08465 -0.00041 -0.00115 0.00000 -0.00114 2.08351 A47 2.20216 0.00015 0.00146 0.00000 0.00146 2.20362 A48 2.04256 0.00006 0.00007 0.00000 0.00007 2.04262 A49 2.11403 -0.00011 -0.00087 0.00000 -0.00087 2.11316 A50 2.12660 0.00006 0.00080 0.00000 0.00080 2.12740 A51 2.06299 0.00007 0.00044 0.00000 0.00044 2.06343 A52 2.11913 -0.00008 -0.00038 0.00000 -0.00038 2.11876 A53 2.10106 0.00001 -0.00006 0.00000 -0.00006 2.10100 A54 1.92430 0.00037 0.00091 0.00000 0.00091 1.92521 A55 2.14790 -0.00025 -0.00039 0.00000 -0.00039 2.14750 A56 2.21098 -0.00012 -0.00052 0.00000 -0.00052 2.21046 A57 1.92550 0.00022 0.00101 0.00000 0.00102 1.92651 A58 2.10222 -0.00008 -0.00051 0.00000 -0.00050 2.10172 A59 2.25532 -0.00014 -0.00041 0.00000 -0.00040 2.25492 A60 2.06448 0.00017 0.00061 0.00000 0.00061 2.06509 A61 2.08198 0.00007 -0.00007 0.00000 -0.00007 2.08191 A62 2.13673 -0.00024 -0.00054 0.00000 -0.00054 2.13619 A63 2.11902 0.00038 0.00171 0.00000 0.00171 2.12073 A64 2.09635 -0.00046 -0.00132 0.00000 -0.00132 2.09503 A65 2.06782 0.00008 -0.00039 0.00000 -0.00039 2.06743 A66 1.99612 -0.00006 0.00005 0.00000 0.00005 1.99617 A67 2.12628 0.00013 0.00065 0.00000 0.00065 2.12693 A68 2.16076 -0.00007 -0.00069 0.00000 -0.00069 2.16008 A69 2.11223 0.00003 0.00019 0.00000 0.00019 2.11243 A70 2.10137 -0.00011 0.00061 0.00000 0.00061 2.10198 A71 2.06954 0.00008 -0.00077 0.00000 -0.00077 2.06877 A72 2.11192 -0.00002 0.00026 0.00000 0.00026 2.11217 A73 2.07960 -0.00005 -0.00036 0.00000 -0.00036 2.07925 A74 2.09166 0.00007 0.00011 0.00000 0.00011 2.09176 A75 2.09249 0.00000 0.00030 0.00000 0.00030 2.09279 A76 2.09657 0.00009 -0.00009 0.00000 -0.00008 2.09649 A77 2.09411 -0.00009 -0.00021 0.00000 -0.00021 2.09391 A78 2.09250 0.00010 0.00027 0.00000 0.00027 2.09277 A79 2.09663 0.00003 0.00025 0.00000 0.00025 2.09688 A80 2.09405 -0.00014 -0.00053 0.00000 -0.00053 2.09353 A81 2.08939 -0.00020 -0.00061 0.00000 -0.00061 2.08877 A82 2.09602 0.00005 0.00057 0.00000 0.00057 2.09658 A83 2.09778 0.00015 0.00005 0.00000 0.00005 2.09783 A84 3.13816 0.00028 0.00211 0.00000 0.00211 3.14027 A85 3.13801 0.00026 0.00251 0.00000 0.00251 3.14052 D1 0.00420 0.00032 0.00311 0.00000 0.00311 0.00730 D2 3.11452 0.00017 0.00026 0.00000 0.00025 3.11477 D3 0.00139 -0.00027 -0.00382 0.00000 -0.00382 -0.00243 D4 -3.12338 -0.00016 -0.01281 0.00000 -0.01281 -3.13619 D5 -2.79085 -0.00003 0.00909 0.00000 0.00909 -2.78176 D6 -0.71371 0.00024 0.01100 0.00000 0.01100 -0.70272 D7 1.41436 0.00004 0.00989 0.00000 0.00989 1.42425 D8 -3.13304 0.00002 -0.00451 0.00000 -0.00452 -3.13756 D9 -0.00723 0.00017 0.00240 0.00000 0.00240 -0.00484 D10 -1.00590 0.00014 0.00004 0.00000 0.00004 -1.00586 D11 1.08907 -0.00001 -0.00072 0.00000 -0.00073 1.08835 D12 3.13567 0.00016 -0.00059 0.00000 -0.00059 3.13508 D13 2.15514 -0.00003 -0.00846 0.00000 -0.00846 2.14668 D14 -2.03308 -0.00018 -0.00922 0.00000 -0.00922 -2.04230 D15 0.01352 -0.00001 -0.00908 0.00000 -0.00908 0.00443 D16 0.00169 -0.00001 -0.00121 0.00000 -0.00121 0.00049 D17 -3.13517 -0.00009 -0.00114 0.00000 -0.00114 -3.13631 D18 3.12559 0.00014 0.00653 0.00000 0.00652 3.13211 D19 -0.01128 0.00006 0.00659 0.00000 0.00659 -0.00469 D20 -0.00858 -0.00028 -0.00147 0.00000 -0.00147 -0.01005 D21 -3.11677 -0.00010 0.00166 0.00000 0.00166 -3.11512 D22 0.00987 0.00007 -0.00160 0.00000 -0.00160 0.00828 D23 3.13764 0.00011 0.00590 0.00000 0.00591 -3.13964 D24 0.01066 -0.00028 -0.00288 0.00000 -0.00288 0.00778 D25 -3.13692 -0.00002 -0.00106 0.00000 -0.00106 -3.13798 D26 0.00451 -0.00015 -0.00053 0.00000 -0.00053 0.00398 D27 3.14116 -0.00007 -0.00059 0.00000 -0.00060 3.14057 D28 -0.00976 0.00028 0.00221 0.00000 0.00221 -0.00755 D29 3.13795 0.00001 0.00035 0.00000 0.00035 3.13830 D30 -0.92754 0.00025 0.00438 0.00000 0.00438 -0.92316 D31 1.26079 0.00016 0.00445 0.00000 0.00445 1.26524 D32 -2.98310 0.00032 0.00546 0.00000 0.00546 -2.97764 D33 -2.99017 -0.00016 0.00153 0.00000 0.00153 -2.98864 D34 -0.80184 -0.00026 0.00160 0.00000 0.00160 -0.80024 D35 1.23745 -0.00010 0.00262 0.00000 0.00262 1.24007 D36 1.16213 -0.00002 0.00277 0.00000 0.00277 1.16490 D37 -2.93272 -0.00012 0.00284 0.00000 0.00284 -2.92988 D38 -0.89343 0.00004 0.00386 0.00000 0.00386 -0.88957 D39 1.14749 -0.00030 -0.00453 0.00000 -0.00453 1.14296 D40 -0.94171 -0.00015 -0.00318 0.00000 -0.00318 -0.94488 D41 -3.03764 -0.00020 -0.00279 0.00000 -0.00279 -3.04043 D42 -3.09153 0.00006 -0.00217 0.00000 -0.00217 -3.09370 D43 1.10246 0.00021 -0.00082 0.00000 -0.00082 1.10164 D44 -0.99347 0.00016 -0.00043 0.00000 -0.00043 -0.99391 D45 -0.97597 0.00000 -0.00304 0.00000 -0.00304 -0.97901 D46 -3.06517 0.00015 -0.00169 0.00000 -0.00169 -3.06686 D47 1.12208 0.00010 -0.00131 0.00000 -0.00131 1.12078 D48 -3.10352 -0.00002 -0.00080 0.00000 -0.00080 -3.10433 D49 0.04508 0.00003 0.00062 0.00000 0.00062 0.04571 D50 1.12607 -0.00002 -0.00075 0.00000 -0.00075 1.12532 D51 -2.00850 0.00002 0.00067 0.00000 0.00068 -2.00783 D52 -0.99671 0.00001 -0.00032 0.00000 -0.00032 -0.99703 D53 2.15189 0.00005 0.00111 0.00000 0.00111 2.15300 D54 1.14259 0.00011 -0.00742 0.00000 -0.00742 1.13517 D55 -0.96723 0.00014 -0.00707 0.00000 -0.00707 -0.97431 D56 -3.04832 0.00010 -0.00758 0.00000 -0.00758 -3.05591 D57 -1.07751 -0.00015 -0.00810 0.00000 -0.00810 -1.08561 D58 3.09585 -0.00013 -0.00775 0.00000 -0.00775 3.08810 D59 1.01476 -0.00016 -0.00826 0.00000 -0.00826 1.00650 D60 -3.10583 -0.00008 -0.00814 0.00000 -0.00814 -3.11397 D61 1.06753 -0.00006 -0.00779 0.00000 -0.00779 1.05974 D62 -1.01356 -0.00009 -0.00830 0.00000 -0.00830 -1.02186 D63 1.92148 0.00013 0.00145 0.00000 0.00145 1.92292 D64 -1.25573 -0.00005 -0.00185 0.00000 -0.00185 -1.25757 D65 -2.15824 0.00001 0.00097 0.00000 0.00097 -2.15726 D66 0.94775 -0.00017 -0.00232 0.00000 -0.00232 0.94543 D67 -0.11324 0.00002 0.00051 0.00000 0.00051 -0.11273 D68 2.99274 -0.00016 -0.00278 0.00000 -0.00278 2.98996 D69 0.00641 -0.00002 -0.00012 0.00000 -0.00012 0.00629 D70 -3.13640 0.00002 0.00027 0.00000 0.00027 -3.13613 D71 3.14131 -0.00007 -0.00149 0.00000 -0.00149 3.13983 D72 -0.00150 -0.00003 -0.00109 0.00000 -0.00109 -0.00259 D73 3.13593 0.00000 -0.00004 0.00000 -0.00004 3.13589 D74 0.00292 0.00001 0.00021 0.00000 0.00021 0.00313 D75 0.00086 0.00004 0.00129 0.00000 0.00129 0.00215 D76 -3.13215 0.00006 0.00153 0.00000 0.00153 -3.13062 D77 3.14145 0.00003 0.00071 0.00000 0.00071 -3.14103 D78 0.00095 0.00002 0.00031 0.00000 0.00031 0.00126 D79 0.00104 -0.00000 0.00033 0.00000 0.00033 0.00137 D80 -3.13946 -0.00002 -0.00007 0.00000 -0.00007 -3.13953 D81 0.00016 -0.00003 -0.00072 0.00000 -0.00072 -0.00057 D82 -3.13985 -0.00001 -0.00030 0.00000 -0.00030 -3.14016 D83 3.13309 -0.00005 -0.00098 0.00000 -0.00098 3.13212 D84 -0.00692 -0.00002 -0.00055 0.00000 -0.00055 -0.00747 D85 -0.00646 0.00018 0.00391 0.00000 0.00391 -0.00255 D86 3.11641 0.00006 0.01392 0.00000 0.01391 3.13033 D87 -3.13313 0.00013 -0.00418 0.00000 -0.00418 -3.13731 D88 -0.01026 0.00002 0.00583 0.00000 0.00583 -0.00443 D89 2.99433 0.00004 0.10479 0.00000 0.10479 3.09912 D90 -0.14851 0.00004 0.10597 0.00000 0.10597 -0.04254 D91 -0.16287 0.00010 0.11325 0.00000 0.11325 -0.04962 D92 2.97748 0.00010 0.11443 0.00000 0.11443 3.09191 D93 -3.14091 -0.00002 -0.00025 0.00000 -0.00025 -3.14116 D94 0.00010 0.00002 0.00032 0.00000 0.00032 0.00042 D95 -0.00042 -0.00001 0.00015 0.00000 0.00015 -0.00027 D96 3.14059 0.00003 0.00072 0.00000 0.00072 3.14131 D97 3.14034 0.00004 0.00045 0.00000 0.00045 3.14079 D98 -0.00067 0.00000 -0.00012 0.00000 -0.00012 -0.00079 D99 -0.00282 0.00001 0.00004 0.00000 0.00004 -0.00279 D100 3.13936 -0.00002 -0.00054 0.00000 -0.00054 3.13882 D101 3.13224 0.00001 0.00630 0.00000 0.00630 3.13855 D102 -0.01888 0.00003 0.01354 0.00000 0.01354 -0.00534 D103 -0.00813 0.00001 0.00514 0.00000 0.00514 -0.00298 D104 3.12394 0.00003 0.01238 0.00000 0.01238 3.13631 D105 -3.13304 -0.00001 -0.00563 0.00000 -0.00563 -3.13867 D106 0.00456 0.00003 -0.00332 0.00000 -0.00332 0.00125 D107 0.00735 -0.00001 -0.00449 0.00000 -0.00449 0.00286 D108 -3.13824 0.00003 -0.00217 0.00000 -0.00217 -3.14041 D109 0.00384 -0.00001 -0.00251 0.00000 -0.00251 0.00133 D110 3.14019 0.00000 0.00119 0.00000 0.00119 3.14138 D111 -3.12839 -0.00002 -0.00961 0.00000 -0.00962 -3.13800 D112 0.00796 -0.00002 -0.00591 0.00000 -0.00591 0.00204 D113 -0.00231 0.00001 0.00121 0.00000 0.00121 -0.00110 D114 3.13848 0.00000 0.00209 0.00000 0.00209 3.14058 D115 -3.13988 -0.00003 -0.00112 0.00000 -0.00112 -3.14100 D116 0.00091 -0.00003 -0.00024 0.00000 -0.00024 0.00068 D117 0.00138 -0.00000 -0.00088 0.00000 -0.00088 0.00050 D118 3.14021 0.00001 0.00047 0.00000 0.00047 3.14068 D119 -3.13497 -0.00001 -0.00457 0.00000 -0.00458 -3.13955 D120 0.00386 0.00000 -0.00323 0.00000 -0.00323 0.00063 D121 -0.00214 -0.00000 0.00152 0.00000 0.00152 -0.00061 D122 -3.14097 -0.00001 0.00018 0.00000 0.00018 -3.14079 D123 3.14026 0.00000 0.00064 0.00000 0.00064 3.14090 D124 0.00143 -0.00001 -0.00071 0.00000 -0.00071 0.00072 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.419846 0.001800 NO RMS Displacement 0.062603 0.001200 NO Predicted change in Energy=-5.056206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752772 -1.736302 2.533524 2 9 0 -3.581034 -1.167962 1.739707 3 9 0 -7.064457 -1.181103 -1.402825 4 8 0 -0.920127 0.312922 -1.300756 5 7 0 -2.140046 2.073030 0.734497 6 7 0 1.559626 -1.010446 0.206546 7 7 0 -1.828932 2.811547 -0.365538 8 7 0 -3.443477 3.833060 0.830302 9 7 0 8.720300 0.905550 -1.615128 10 6 0 -1.589647 -0.201266 -0.159414 11 6 0 -0.888772 -1.557532 0.218091 12 6 0 -1.450193 0.815571 1.007360 13 6 0 -3.076826 -0.465423 -0.482681 14 6 0 -0.813759 -2.514972 -0.984938 15 6 0 0.483204 -1.379631 0.829467 16 6 0 -3.993921 -0.932553 0.460599 17 6 0 -3.580332 -0.251899 -1.770380 18 6 0 2.666870 -0.971860 1.034473 19 6 0 -5.328855 -1.180951 0.187815 20 6 0 -4.913886 -0.485956 -2.098795 21 6 0 -3.103752 2.701255 1.431782 22 6 0 2.415469 -1.336987 2.333916 23 6 0 -5.760844 -0.946810 -1.106777 24 6 0 3.971480 -0.568141 0.479049 25 6 0 -2.641152 3.852269 -0.264939 26 6 0 5.115061 -0.464644 1.290161 27 6 0 4.093119 -0.276475 -0.889954 28 6 0 6.336931 -0.087833 0.757179 29 6 0 5.311324 0.101907 -1.434666 30 6 0 6.444590 0.198899 -0.613744 31 6 0 7.701513 0.588809 -1.167799 32 1 0 -1.514207 -2.020953 0.982658 33 1 0 -0.392636 1.034822 1.155982 34 1 0 -1.861403 0.417920 1.932244 35 1 0 -0.174675 -2.106165 -1.766386 36 1 0 -1.807412 -2.692370 -1.399913 37 1 0 -0.402201 -3.474499 -0.665385 38 1 0 -1.100133 1.269314 -1.354083 39 1 0 -2.901209 0.100013 -2.534511 40 1 0 -5.998365 -1.541157 0.957351 41 1 0 -5.285862 -0.316449 -3.100871 42 1 0 -3.514856 2.311273 2.349906 43 1 0 3.096107 -1.400943 3.167528 44 1 0 -2.648144 4.642673 -0.999818 45 1 0 5.056682 -0.677185 2.350103 46 1 0 3.220261 -0.351471 -1.523725 47 1 0 7.208238 -0.012652 1.395592 48 1 0 5.389166 0.322574 -2.492026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442413 0.000000 3 F 8.769958 4.691473 0.000000 4 O 4.658285 4.303237 6.324185 0.000000 5 N 5.110372 3.686587 6.277528 2.954393 0.000000 6 N 2.567627 5.366729 8.774623 3.189426 4.845011 7 N 5.979355 4.830984 6.665429 2.818454 1.360983 8 N 7.178250 5.084895 6.575727 4.827015 2.192217 9 N 9.363344 12.918095 15.923497 9.663740 11.172773 10 C 3.885252 2.916639 5.699096 1.419615 2.504883 11 C 2.843915 3.116946 6.395949 2.409664 3.874706 12 C 3.700580 3.001869 6.427726 2.420955 1.459984 13 C 5.037703 2.384700 4.154523 2.434423 2.966956 14 C 3.929367 4.110467 6.405081 2.847462 5.075949 15 C 1.761730 4.170296 7.873355 3.061359 4.337202 16 C 5.241577 1.364555 3.600322 3.755234 3.541950 17 C 6.285128 3.627654 3.624589 2.759757 3.708656 18 C 2.548587 6.290637 10.034089 4.468838 5.698051 19 C 6.541939 2.337395 2.354241 4.887165 4.588656 20 C 7.425144 4.120160 2.364860 4.150322 4.719125 21 C 5.981515 3.910685 6.228554 4.235459 1.345215 22 C 1.721585 6.028242 10.191003 5.201850 5.910928 23 C 7.503485 3.592068 1.357182 5.005706 5.061611 24 C 3.993188 7.680462 11.212006 5.279375 6.662716 25 C 7.112119 5.486775 6.796709 4.069621 2.101350 26 C 4.710906 8.736064 12.494245 6.613695 7.706175 27 C 5.000922 8.161035 11.205932 5.064463 6.856483 28 C 6.087337 10.024872 13.618298 7.553846 8.748084 29 C 6.317115 9.526974 12.442150 6.236461 8.007091 30 C 6.785801 10.388464 13.602258 7.397571 8.889662 31 C 8.209198 11.782856 14.873523 8.627078 10.133011 32 H 2.761413 2.360612 6.099275 3.318717 4.148970 33 H 3.299805 3.919039 7.481378 2.614373 2.075805 34 H 3.440366 2.347174 6.383678 3.368874 2.061948 35 H 4.414316 4.977568 6.961107 2.573809 5.251930 36 H 4.789628 3.914941 5.469960 3.135106 5.232150 37 H 3.819465 4.605383 7.084429 3.875114 5.979537 38 H 5.251712 4.654752 6.448262 0.974644 2.467700 39 H 6.512189 4.509862 4.500511 2.343537 3.893402 40 H 6.935435 2.568043 2.614694 5.858767 5.291374 41 H 8.380185 5.202183 2.606604 4.764049 5.505981 42 H 5.884660 3.532959 6.235331 4.904422 2.134574 43 H 2.450642 6.832069 11.143317 6.247642 6.738355 44 H 8.046245 6.491437 7.320014 4.671546 3.141509 45 H 4.436103 8.673153 12.698835 7.073283 7.871896 46 H 4.946466 7.587769 10.318833 4.199279 6.301639 47 H 6.777824 10.856406 14.591308 8.570100 9.600913 48 H 7.140818 10.029643 12.591272 6.420779 8.376371 6 7 8 9 10 6 N 0.000000 7 N 5.139770 0.000000 8 N 6.991399 2.253947 0.000000 9 N 7.633138 10.792618 12.747859 0.000000 10 C 3.272097 3.029321 4.548847 10.470872 0.000000 11 C 2.508802 4.507036 5.996650 10.087702 1.572639 12 C 3.610354 2.451981 3.620741 10.503546 1.553952 13 C 4.718980 3.508489 4.509470 11.930390 1.544663 14 C 3.052244 5.457659 7.106900 10.148665 2.576185 15 C 1.297310 4.933556 6.526176 8.890886 2.581306 16 C 5.559901 4.403176 4.811521 13.013020 2.588384 17 C 5.559029 3.798115 4.844498 12.355943 2.561367 18 C 1.383091 6.040400 7.775943 6.869430 4.487440 19 C 6.890617 5.338136 5.395159 14.317223 3.880983 20 C 6.891737 4.836800 5.421771 13.713542 3.859120 21 C 6.084819 2.206284 1.325961 12.341654 3.639924 22 C 2.316204 6.520148 7.957229 7.770124 4.852578 23 C 7.437618 5.489500 5.654169 14.607984 4.341914 24 C 2.467170 6.766121 8.629921 5.395242 5.609667 25 C 6.443201 1.323980 1.357810 11.814768 4.189027 26 C 3.756759 7.854541 9.588030 4.828652 6.864674 27 C 2.856504 6.699372 8.754875 4.830514 5.730024 28 C 4.896636 8.737746 10.537321 3.506438 7.980203 29 C 4.243364 7.711578 9.782542 3.507068 7.024356 30 C 5.098849 8.679787 10.633263 2.584759 8.057017 31 C 6.493783 9.819041 11.778301 1.156873 9.379057 32 H 3.327450 5.026901 6.165611 10.957100 2.149717 33 H 2.982596 2.744944 4.152570 9.525826 2.165875 34 H 4.089218 3.318178 3.921787 11.171127 2.198245 35 H 2.846202 5.374275 7.259631 9.392225 2.865858 36 H 4.092252 5.600312 7.087440 11.127626 2.791390 37 H 3.268117 6.452894 8.055238 10.163999 3.518535 38 H 3.834995 1.971510 4.103120 9.830634 1.956901 39 H 5.352155 3.634094 5.054865 11.685616 2.729844 40 H 7.613711 6.170919 5.951958 15.140777 4.741230 41 H 7.634223 5.405254 6.005575 14.137655 4.725192 42 H 6.432587 3.235158 2.151773 12.938183 4.039303 43 H 3.358671 7.381303 8.696182 7.734679 5.870610 44 H 7.149713 2.103911 2.153455 11.982746 5.028960 45 H 4.115252 8.182764 9.741910 5.625851 7.120243 46 H 2.487125 6.069632 8.213230 5.642596 5.001911 47 H 5.858007 9.630583 11.338788 3.491972 8.936241 48 H 4.870792 7.925773 10.068613 3.493603 7.376945 11 12 13 14 15 11 C 0.000000 12 C 2.563154 0.000000 13 C 2.543888 2.550903 0.000000 14 C 1.539350 3.932788 3.094251 0.000000 15 C 1.512530 2.930628 3.902733 2.502634 0.000000 16 C 3.176690 3.134556 1.396084 3.834978 4.514487 17 C 3.592101 3.659620 1.399027 3.659555 4.954120 18 C 3.694872 4.488414 5.962238 4.309756 2.230853 19 C 4.456128 4.438668 2.456253 4.851913 5.850746 20 C 4.766317 4.831080 2.446841 4.708357 6.204994 21 C 4.951409 2.543658 3.700506 6.188185 5.466504 22 C 3.929804 4.619156 6.233631 4.778112 2.449252 23 C 5.085799 5.114419 2.797353 5.191111 6.551680 24 C 4.966794 5.620348 7.114358 5.369536 3.598524 25 C 5.707022 3.501237 4.345077 6.663297 6.191292 26 C 6.195946 6.694886 8.381527 6.673143 4.743790 27 C 5.261949 5.959922 7.183989 5.394196 4.147873 28 C 7.393335 7.843343 9.502560 7.749732 5.995005 29 C 6.627709 7.224328 8.461040 6.675849 5.534618 30 C 7.586514 8.083061 9.545464 7.757997 6.333462 31 C 8.962168 9.409381 10.851423 9.065140 7.743889 32 H 1.091096 2.837354 2.647390 2.146187 2.103428 33 H 2.801087 1.090223 3.484369 4.166764 2.589071 34 H 2.790474 1.087488 2.844190 4.267244 3.153488 35 H 2.179239 4.225773 3.572452 1.089134 2.774727 36 H 2.179379 4.269452 2.722503 1.091338 3.455479 37 H 2.166113 4.722401 4.030079 1.091873 2.721580 38 H 3.241522 2.429987 2.770554 3.813017 3.780443 39 H 3.791329 3.893882 2.135547 3.687380 4.995992 40 H 5.162820 5.122747 3.430202 5.621471 6.484842 41 H 5.647141 5.733358 3.428841 5.413907 7.061164 42 H 5.138930 2.881386 3.990672 6.458309 5.649689 43 H 4.960137 5.499828 7.232173 5.811290 3.506316 44 H 6.559058 4.484479 5.152072 7.388983 7.029919 45 H 6.377218 6.809604 8.615304 6.997288 4.870572 46 H 4.623057 5.438889 6.383577 4.609159 3.753145 47 H 8.326748 8.706613 10.464964 8.733898 6.885871 48 H 7.091688 7.698414 8.736786 6.985647 6.164275 16 17 18 19 20 16 C 0.000000 17 C 2.368884 0.000000 18 C 6.685583 6.885715 0.000000 19 C 1.384977 2.784780 8.043145 0.000000 20 C 2.756135 1.393199 8.217136 2.425655 0.000000 21 C 3.865251 4.382019 6.851986 4.644358 5.089191 22 C 6.689781 7.346583 1.372980 8.037702 8.607707 23 C 2.361967 2.382836 8.695513 1.384704 1.383411 24 C 7.973754 7.886051 1.474277 9.325052 9.252121 25 C 5.025029 4.471309 7.289430 5.723813 5.229583 26 C 9.158639 9.220739 2.513222 10.526332 10.586088 27 C 8.225245 7.723834 2.494227 9.526451 9.090177 28 C 10.369571 10.235603 3.785200 11.730714 11.614472 29 C 9.552472 8.905023 3.773958 10.839354 10.263604 30 C 10.554474 10.101489 4.284678 11.881099 11.475599 31 C 11.905856 11.329162 5.712558 13.219691 12.695281 32 H 2.757924 3.870096 4.310996 3.986091 4.838325 33 H 4.162136 4.514493 3.660890 5.496659 5.774775 34 H 2.921841 4.136762 4.821072 4.197934 5.136528 35 H 4.574217 3.877733 4.147992 5.589320 5.019531 36 H 3.367385 3.039143 5.376392 4.147991 3.873872 37 H 4.542002 4.659043 4.309515 5.500930 5.598335 38 H 4.063902 2.939180 4.991831 5.124777 4.263834 39 H 3.351252 1.081178 6.700005 3.865927 2.141045 40 H 2.152895 3.866469 8.684258 1.081747 3.410216 41 H 3.838328 2.164072 8.987580 3.400687 1.082246 42 H 3.784362 4.852926 7.122013 4.490085 5.438080 43 H 7.603641 8.383202 2.217719 8.939076 9.629711 44 H 5.918368 5.041783 7.994417 6.520068 5.713507 45 H 9.249262 9.579001 2.743887 10.620200 10.919775 46 H 7.504639 6.805792 2.689888 8.758127 8.155558 47 H 11.278688 11.246060 4.655589 12.649204 12.624605 48 H 9.916434 9.016800 4.639251 11.149804 10.342206 21 22 23 24 25 21 C 0.000000 22 C 6.898047 0.000000 23 C 5.178108 8.879342 0.000000 24 C 7.852105 2.540242 9.867946 0.000000 25 C 2.101831 7.697522 5.785528 7.988769 0.000000 26 C 8.808625 3.022947 11.147337 1.405842 9.011821 27 C 8.127256 3.785834 9.879118 1.405003 7.923861 28 C 9.867147 4.407306 12.270629 2.429693 9.857743 29 C 9.262107 4.965743 11.126555 2.430319 8.869913 30 C 10.080516 5.223167 12.269000 2.810485 9.798953 31 C 11.312559 6.626686 13.549794 4.238371 10.882832 32 H 5.002761 4.211420 4.853190 5.697108 6.109111 33 H 3.194247 3.859853 6.153422 4.698216 3.874642 34 H 2.647171 4.640331 5.128722 6.091519 4.150949 35 H 6.474493 4.910495 5.743211 4.959647 6.621237 36 H 6.228177 5.797522 4.331575 6.437269 6.694445 37 H 7.059492 4.637244 5.941304 5.374545 7.671688 38 H 3.718331 5.723076 5.166682 5.697181 3.198848 39 H 4.747522 7.350756 3.363298 7.534044 4.392950 40 H 5.157706 8.528143 2.161085 10.028626 6.469461 41 H 5.866267 9.480977 2.144616 9.928623 5.693436 42 H 1.078909 6.962673 5.254353 8.236282 3.158392 43 H 7.634074 1.078085 9.844872 2.947500 8.502600 44 H 3.144736 8.515298 6.398646 8.553306 1.079275 45 H 8.879744 2.722427 11.359648 2.165732 9.306505 46 H 7.618877 4.062059 9.010467 2.149972 7.322031 47 H 10.663196 5.060134 13.241284 3.409579 10.710064 48 H 9.653189 5.906500 11.307210 3.410351 9.050120 26 27 28 29 30 26 C 0.000000 27 C 2.415093 0.000000 28 C 1.385287 2.789860 0.000000 29 C 2.790014 1.387049 2.427355 0.000000 30 C 2.415117 2.414889 1.404720 1.402716 0.000000 31 C 3.720358 3.721077 2.454683 2.453832 1.427887 32 H 6.816440 6.163764 8.088767 7.545718 8.415384 33 H 5.709740 5.101701 6.834213 6.333794 7.111847 34 H 7.061320 6.625958 8.297544 7.929940 8.690198 35 H 6.326008 4.725460 7.269323 5.922990 7.103280 36 H 7.753702 6.396318 8.818558 7.647588 8.779125 37 H 6.582065 5.521386 7.675226 6.784309 7.770140 38 H 6.973326 5.438267 7.849152 6.517370 7.656157 39 H 8.899862 7.194925 9.808860 8.285853 9.541650 40 H 11.170402 10.336828 12.422227 11.676064 12.661883 41 H 11.290808 9.636133 12.248516 10.735531 12.002288 42 H 9.127116 8.664549 10.264024 9.854224 10.603580 43 H 2.911587 4.326849 4.246996 5.324089 5.298099 44 H 9.570582 8.345940 10.305158 9.173918 10.127882 45 H 1.082617 3.403966 2.126917 3.872505 3.387949 46 H 3.394264 1.081283 3.871131 2.141502 3.395184 47 H 2.144016 3.872633 1.082775 3.409071 2.159941 48 H 3.872955 2.145980 3.409402 1.082943 2.158045 31 32 33 34 35 31 C 0.000000 32 H 9.816558 0.000000 33 H 8.432919 3.259712 0.000000 34 H 10.054294 2.640144 1.772125 0.000000 35 H 8.345989 3.059224 4.295758 4.784968 0.000000 36 H 10.061792 2.492672 4.735625 4.558519 1.773067 37 H 9.079267 2.462804 4.863275 4.901824 1.770963 38 H 8.829879 4.056806 2.618389 3.479131 3.524248 39 H 10.701614 4.335060 4.559226 4.597191 3.590435 40 H 14.026392 4.509825 6.172464 4.680049 6.453940 41 H 13.161618 5.814287 6.624983 6.131760 5.577469 42 H 11.880575 4.963884 3.578133 2.548163 6.900321 43 H 6.630530 5.139364 4.706442 5.423199 5.961448 44 H 11.116538 7.044142 4.769840 5.202354 7.228588 45 H 4.579684 6.844866 5.835406 7.016677 6.808419 46 H 4.592650 5.611088 4.706980 6.193463 3.829285 47 H 2.678815 8.960180 7.676452 9.095701 8.299899 48 H 2.677948 8.076021 6.873463 8.494352 6.114054 36 37 38 39 40 36 H 0.000000 37 H 1.768014 0.000000 38 H 4.024585 4.844087 0.000000 39 H 3.206417 4.745082 2.450419 0.000000 40 H 4.944297 6.139066 6.101979 4.947617 0.000000 41 H 4.542893 6.305158 4.804815 2.486117 4.298458 42 H 6.481740 7.228815 4.542697 5.396643 4.790433 43 H 6.824500 5.588293 6.721880 8.410346 9.360233 44 H 7.393901 8.428795 3.728457 4.801571 7.300291 45 H 8.077089 6.835023 7.444207 9.369713 11.175879 46 H 5.547308 4.859247 4.617524 6.220765 9.620506 47 H 9.812119 8.611086 8.844953 10.847089 13.301983 48 H 7.878663 7.162005 6.655993 8.293471 12.043569 41 42 43 44 45 41 H 0.000000 42 H 6.304948 0.000000 43 H 10.522660 7.625869 0.000000 44 H 5.997072 4.172202 9.321399 0.000000 45 H 11.696644 9.077562 2.244073 9.944204 0.000000 46 H 8.651170 8.213222 4.808810 7.723608 4.299427 47 H 13.282057 11.013450 4.687934 11.160570 2.445790 48 H 10.711456 10.328642 6.345012 9.245988 4.955429 46 47 48 46 H 0.000000 47 H 4.953905 0.000000 48 H 2.469027 4.305227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698808 0.0615137 0.0587089 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4928635288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.49D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000399 0.001791 -0.000479 Rot= 0.999998 0.002031 0.000120 -0.000305 Ang= 0.24 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1464 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1488 490. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82532119 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000083901 -0.000255128 0.000207681 2 9 0.000152498 -0.000002479 0.000042980 3 9 0.000022005 -0.000008700 -0.000009846 4 8 -0.000395970 -0.000036888 0.000020568 5 7 0.000271597 -0.000294225 0.000284715 6 7 0.000335543 -0.000102818 -0.000303530 7 7 -0.000226566 -0.000007753 -0.000089504 8 7 -0.000477228 0.000367762 -0.000062919 9 7 0.000355058 0.000080933 -0.000208142 10 6 0.000076524 0.000067187 -0.000167044 11 6 -0.000033395 0.000120508 0.000047850 12 6 -0.000219774 -0.000094157 -0.000027002 13 6 0.000200764 0.000069175 0.000293762 14 6 -0.000018086 0.000108506 0.000093933 15 6 -0.000217262 0.000191512 -0.000065644 16 6 0.000145019 0.000083029 -0.000144989 17 6 0.000031244 -0.000016218 -0.000044302 18 6 0.000115275 -0.000020290 0.000046739 19 6 -0.000000376 0.000023135 -0.000113873 20 6 0.000200485 0.000082128 -0.000031524 21 6 0.000162159 -0.000176427 -0.000056961 22 6 -0.000129647 0.000120693 -0.000103246 23 6 -0.000277127 -0.000081136 0.000114104 24 6 -0.000073671 0.000021205 -0.000035431 25 6 0.000305058 0.000059331 -0.000087415 26 6 -0.000188487 -0.000056492 -0.000006856 27 6 -0.000099669 -0.000132119 0.000327716 28 6 0.000202681 0.000078544 -0.000152855 29 6 0.000046870 0.000041304 -0.000083836 30 6 0.000037153 -0.000034680 0.000082435 31 6 -0.000312195 -0.000049558 0.000247052 32 1 -0.000125780 -0.000008973 -0.000006731 33 1 -0.000028746 -0.000005132 -0.000045291 34 1 0.000017441 -0.000089932 0.000089296 35 1 0.000005920 0.000035573 -0.000031652 36 1 -0.000030015 -0.000006556 0.000010013 37 1 0.000048452 -0.000016333 0.000018221 38 1 0.000054507 -0.000090335 0.000043489 39 1 0.000033541 -0.000012023 -0.000049295 40 1 0.000018794 0.000001625 -0.000000968 41 1 0.000010228 0.000004517 0.000007561 42 1 0.000033401 -0.000016962 -0.000000130 43 1 -0.000043511 0.000006957 0.000029075 44 1 -0.000011504 0.000022325 0.000008346 45 1 0.000005768 0.000029383 -0.000065831 46 1 -0.000075550 0.000009438 -0.000030213 47 1 -0.000013106 0.000008054 -0.000056481 48 1 0.000025779 -0.000017512 0.000065976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477228 RMS 0.000135986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554759 RMS 0.000093649 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 20 21 18 22 24 25 26 27 28 29 30 DE= -3.74D-05 DEPred=-5.06D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.8713D-01 6.7598D-01 Trust test= 7.41D-01 RLast= 2.25D-01 DXMaxT set to 1.87D-01 ITU= 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00004 0.00186 0.00223 0.00357 0.00691 Eigenvalues --- 0.00697 0.00828 0.01200 0.01381 0.01413 Eigenvalues --- 0.01557 0.01725 0.01839 0.02000 0.02049 Eigenvalues --- 0.02073 0.02110 0.02120 0.02137 0.02154 Eigenvalues --- 0.02157 0.02160 0.02168 0.02193 0.02209 Eigenvalues --- 0.02222 0.02237 0.02275 0.02284 0.02303 Eigenvalues --- 0.02361 0.02469 0.02478 0.02713 0.02914 Eigenvalues --- 0.03987 0.04741 0.04870 0.05114 0.05399 Eigenvalues --- 0.05483 0.05622 0.05699 0.05932 0.07440 Eigenvalues --- 0.07774 0.07917 0.09059 0.09325 0.12306 Eigenvalues --- 0.13914 0.14692 0.15223 0.15936 0.15944 Eigenvalues --- 0.15999 0.16005 0.16008 0.16017 0.16020 Eigenvalues --- 0.16030 0.16052 0.16115 0.16581 0.17285 Eigenvalues --- 0.17518 0.18505 0.19535 0.20029 0.21207 Eigenvalues --- 0.22021 0.22493 0.22770 0.23365 0.23809 Eigenvalues --- 0.24124 0.24235 0.24587 0.24851 0.24974 Eigenvalues --- 0.25054 0.25365 0.25646 0.26192 0.26614 Eigenvalues --- 0.27064 0.27982 0.28242 0.28830 0.30334 Eigenvalues --- 0.30927 0.31586 0.32163 0.34111 0.34571 Eigenvalues --- 0.34670 0.34730 0.34937 0.35045 0.35318 Eigenvalues --- 0.35556 0.35611 0.35635 0.35705 0.35769 Eigenvalues --- 0.35790 0.35995 0.36122 0.36242 0.36333 Eigenvalues --- 0.37579 0.39380 0.40586 0.41100 0.42187 Eigenvalues --- 0.42631 0.42910 0.43596 0.44759 0.44917 Eigenvalues --- 0.45718 0.46225 0.46392 0.47145 0.47522 Eigenvalues --- 0.47875 0.48240 0.48971 0.49405 0.50933 Eigenvalues --- 0.51925 0.52423 0.54157 0.55493 0.58232 Eigenvalues --- 0.62920 0.68419 1.30759 Eigenvalue 1 is 4.03D-05 Eigenvector: D92 D91 D90 D89 D7 1 0.43444 0.41239 0.40394 0.38188 -0.18074 D6 D13 D14 D5 D15 1 -0.18065 0.17542 0.17415 -0.17158 0.16903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.92557616D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42515 0.00000 0.04359 0.53126 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00221169 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32919 0.00018 0.00104 0.00000 0.00104 3.33023 R2 3.25332 -0.00006 -0.00048 0.00000 -0.00048 3.25285 R3 2.57864 0.00009 0.00039 0.00000 0.00039 2.57903 R4 2.56470 -0.00002 -0.00049 0.00000 -0.00049 2.56421 R5 2.68268 -0.00026 -0.00064 0.00000 -0.00064 2.68204 R6 1.84181 -0.00010 -0.00012 0.00000 -0.00012 1.84169 R7 2.57189 0.00010 0.00008 0.00000 0.00008 2.57196 R8 2.75897 -0.00006 -0.00007 0.00000 -0.00007 2.75890 R9 2.54209 0.00003 -0.00008 0.00000 -0.00008 2.54201 R10 2.45156 0.00029 -0.00020 0.00000 -0.00020 2.45136 R11 2.61366 0.00003 0.00052 0.00000 0.00052 2.61418 R12 2.50196 0.00002 -0.00023 0.00000 -0.00023 2.50173 R13 2.50570 0.00043 0.00026 0.00000 0.00026 2.50596 R14 2.56589 0.00017 0.00038 0.00000 0.00038 2.56627 R15 2.18617 0.00042 0.00017 0.00000 0.00017 2.18635 R16 2.97186 -0.00017 -0.00004 0.00000 -0.00004 2.97182 R17 2.93654 -0.00017 -0.00005 0.00000 -0.00005 2.93650 R18 2.91899 -0.00055 -0.00036 0.00000 -0.00036 2.91863 R19 2.90895 -0.00015 -0.00009 0.00000 -0.00009 2.90886 R20 2.85827 0.00000 -0.00013 0.00000 -0.00013 2.85813 R21 2.06187 0.00007 -0.00007 0.00000 -0.00007 2.06181 R22 2.06022 -0.00004 -0.00004 0.00000 -0.00004 2.06018 R23 2.05506 0.00010 0.00004 0.00000 0.00004 2.05510 R24 2.63822 -0.00032 -0.00052 0.00000 -0.00052 2.63769 R25 2.64378 -0.00001 0.00035 0.00000 0.00035 2.64413 R26 2.05816 0.00004 0.00011 0.00000 0.00011 2.05827 R27 2.06233 0.00002 0.00000 0.00000 0.00000 2.06233 R28 2.06334 0.00004 0.00001 0.00000 0.00001 2.06335 R29 2.61723 0.00008 0.00014 0.00000 0.00014 2.61737 R30 2.63277 -0.00005 -0.00031 0.00000 -0.00031 2.63245 R31 2.04313 0.00005 0.00001 0.00000 0.00001 2.04314 R32 2.59456 -0.00001 -0.00010 0.00000 -0.00011 2.59445 R33 2.78598 -0.00012 -0.00010 0.00000 -0.00010 2.78588 R34 2.61671 0.00001 -0.00013 0.00000 -0.00013 2.61658 R35 2.04421 -0.00001 0.00001 0.00000 0.00001 2.04422 R36 2.61427 0.00020 0.00044 0.00000 0.00044 2.61471 R37 2.04515 -0.00001 0.00003 0.00000 0.00003 2.04518 R38 2.03884 -0.00001 -0.00003 0.00000 -0.00003 2.03881 R39 2.03729 -0.00001 -0.00011 0.00000 -0.00011 2.03718 R40 2.65666 -0.00004 0.00024 0.00000 0.00024 2.65690 R41 2.65507 -0.00025 0.00004 0.00000 0.00004 2.65511 R42 2.03953 0.00001 0.00001 0.00000 0.00001 2.03955 R43 2.61781 0.00022 0.00011 0.00000 0.00011 2.61793 R44 2.04585 -0.00007 -0.00007 0.00000 -0.00007 2.04578 R45 2.62114 0.00015 0.00001 0.00000 0.00001 2.62115 R46 2.04333 0.00008 -0.00002 0.00000 -0.00002 2.04331 R47 2.65454 -0.00017 -0.00007 0.00000 -0.00007 2.65447 R48 2.04615 -0.00004 -0.00008 0.00000 -0.00008 2.04607 R49 2.65075 0.00002 0.00008 0.00000 0.00008 2.65083 R50 2.04647 -0.00007 -0.00006 0.00000 -0.00006 2.04640 R51 2.69832 0.00003 -0.00015 0.00000 -0.00015 2.69817 A1 1.55947 -0.00006 -0.00026 0.00000 -0.00026 1.55921 A2 1.88842 -0.00002 0.00035 0.00000 0.00035 1.88877 A3 2.10646 -0.00003 -0.00017 0.00000 -0.00017 2.10629 A4 1.90637 -0.00017 -0.00026 0.00000 -0.00026 1.90611 A5 2.27032 0.00019 0.00044 0.00000 0.00044 2.27076 A6 1.96574 -0.00012 0.00014 0.00000 0.00014 1.96588 A7 1.79763 0.00019 0.00053 0.00000 0.00053 1.79815 A8 1.79936 -0.00018 0.00009 0.00000 0.00009 1.79945 A9 1.87043 0.00007 0.00035 0.00000 0.00035 1.87079 A10 1.90110 0.00011 0.00091 0.00000 0.00091 1.90200 A11 1.92597 -0.00011 -0.00047 0.00000 -0.00047 1.92550 A12 1.92207 -0.00001 -0.00024 0.00000 -0.00024 1.92183 A13 1.90905 -0.00001 0.00011 0.00000 0.00011 1.90916 A14 1.93418 -0.00005 -0.00063 0.00000 -0.00063 1.93356 A15 1.95036 -0.00006 -0.00009 0.00000 -0.00009 1.95027 A16 1.98215 0.00017 0.00052 0.00000 0.00052 1.98266 A17 1.85359 -0.00007 -0.00020 0.00000 -0.00020 1.85339 A18 1.92287 -0.00009 -0.00012 0.00000 -0.00012 1.92275 A19 1.88746 0.00004 -0.00022 0.00000 -0.00022 1.88723 A20 1.86154 0.00001 0.00009 0.00000 0.00009 1.86163 A21 1.96152 -0.00023 -0.00020 0.00000 -0.00020 1.96131 A22 1.88664 0.00006 -0.00019 0.00000 -0.00019 1.88645 A23 1.87048 0.00013 0.00041 0.00000 0.00041 1.87089 A24 1.89759 0.00003 0.00033 0.00000 0.00033 1.89791 A25 1.94483 0.00004 -0.00023 0.00000 -0.00023 1.94460 A26 1.90117 -0.00003 -0.00012 0.00000 -0.00012 1.90105 A27 2.15110 -0.00010 0.00053 0.00000 0.00053 2.15163 A28 2.10951 -0.00002 -0.00030 0.00000 -0.00030 2.10920 A29 2.02255 0.00013 -0.00022 0.00000 -0.00022 2.02233 A30 1.93464 -0.00001 0.00022 0.00000 0.00022 1.93486 A31 1.93254 -0.00001 -0.00002 0.00000 -0.00002 1.93251 A32 1.91371 -0.00002 -0.00008 0.00000 -0.00008 1.91363 A33 1.89911 0.00001 -0.00005 0.00000 -0.00005 1.89906 A34 1.89512 0.00001 -0.00008 0.00000 -0.00008 1.89504 A35 1.88770 0.00002 0.00001 0.00000 0.00001 1.88771 A36 1.97697 0.00001 -0.00012 0.00000 -0.00012 1.97685 A37 2.10129 -0.00014 -0.00075 0.00000 -0.00075 2.10054 A38 2.20435 0.00013 0.00082 0.00000 0.00082 2.20517 A39 2.08554 -0.00016 -0.00003 0.00000 -0.00003 2.08551 A40 2.03234 0.00017 -0.00025 0.00000 -0.00025 2.03209 A41 2.16531 -0.00001 0.00028 0.00000 0.00028 2.16559 A42 2.13627 -0.00006 0.00001 0.00000 0.00001 2.13628 A43 2.06477 0.00004 0.00009 0.00000 0.00009 2.06486 A44 2.08211 0.00002 -0.00009 0.00000 -0.00009 2.08201 A45 1.99604 0.00004 -0.00039 0.00000 -0.00039 1.99564 A46 2.08351 -0.00015 -0.00029 0.00000 -0.00029 2.08322 A47 2.20362 0.00011 0.00069 0.00000 0.00069 2.20431 A48 2.04262 0.00003 0.00012 0.00000 0.00012 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0.00125 -0.00343 D20 -0.01005 -0.00011 -0.00197 0.00000 -0.00197 -0.01202 D21 -3.11512 -0.00003 -0.00022 0.00000 -0.00022 -3.11534 D22 0.00828 0.00003 0.00054 0.00000 0.00054 0.00882 D23 -3.13964 0.00003 0.00116 0.00000 0.00116 -3.13848 D24 0.00778 -0.00010 -0.00144 0.00000 -0.00144 0.00634 D25 -3.13798 -0.00000 0.00001 0.00000 0.00001 -3.13797 D26 0.00398 -0.00006 -0.00079 0.00000 -0.00079 0.00320 D27 3.14057 -0.00003 -0.00048 0.00000 -0.00048 3.14009 D28 -0.00755 0.00010 0.00143 0.00000 0.00143 -0.00612 D29 3.13830 0.00001 -0.00005 0.00000 -0.00005 3.13825 D30 -0.92316 0.00010 0.00049 0.00000 0.00049 -0.92268 D31 1.26524 0.00006 0.00066 0.00000 0.00066 1.26590 D32 -2.97764 0.00012 0.00093 0.00000 0.00093 -2.97671 D33 -2.98864 -0.00007 -0.00067 0.00000 -0.00067 -2.98931 D34 -0.80024 -0.00011 -0.00050 0.00000 -0.00050 -0.80074 D35 1.24007 -0.00005 -0.00023 0.00000 -0.00023 1.23984 D36 1.16490 0.00001 0.00019 0.00000 0.00019 1.16509 D37 -2.92988 -0.00003 0.00036 0.00000 0.00036 -2.92952 D38 -0.88957 0.00002 0.00063 0.00000 0.00063 -0.88895 D39 1.14296 -0.00010 -0.00020 0.00000 -0.00020 1.14276 D40 -0.94488 -0.00005 -0.00006 0.00000 -0.00006 -0.94494 D41 -3.04043 -0.00007 0.00002 0.00000 0.00002 -3.04041 D42 -3.09370 0.00004 0.00062 0.00000 0.00062 -3.09308 D43 1.10164 0.00009 0.00076 0.00000 0.00076 1.10240 D44 -0.99391 0.00008 0.00084 0.00000 0.00084 -0.99307 D45 -0.97901 -0.00001 0.00019 0.00000 0.00019 -0.97883 D46 -3.06686 0.00004 0.00033 0.00000 0.00033 -3.06653 D47 1.12078 0.00003 0.00041 0.00000 0.00041 1.12119 D48 -3.10433 -0.00001 0.00092 0.00000 0.00092 -3.10341 D49 0.04571 0.00001 0.00051 0.00000 0.00051 0.04622 D50 1.12532 -0.00003 0.00070 0.00000 0.00070 1.12602 D51 -2.00783 -0.00001 0.00029 0.00000 0.00029 -2.00753 D52 -0.99703 0.00002 0.00133 0.00000 0.00133 -0.99570 D53 2.15300 0.00004 0.00092 0.00000 0.00092 2.15393 D54 1.13517 0.00005 -0.00188 0.00000 -0.00188 1.13328 D55 -0.97431 0.00005 -0.00195 0.00000 -0.00195 -0.97626 D56 -3.05591 0.00004 -0.00190 0.00000 -0.00190 -3.05780 D57 -1.08561 -0.00005 -0.00240 0.00000 -0.00240 -1.08801 D58 3.08810 -0.00005 -0.00247 0.00000 -0.00247 3.08563 D59 1.00650 -0.00006 -0.00241 0.00000 -0.00241 1.00409 D60 -3.11397 -0.00004 -0.00231 0.00000 -0.00231 -3.11628 D61 1.05974 -0.00004 -0.00238 0.00000 -0.00238 1.05736 D62 -1.02186 -0.00004 -0.00232 0.00000 -0.00232 -1.02419 D63 1.92292 0.00003 0.00220 0.00000 0.00220 1.92513 D64 -1.25757 -0.00005 0.00036 0.00000 0.00036 -1.25721 D65 -2.15726 0.00000 0.00238 0.00000 0.00238 -2.15488 D66 0.94543 -0.00008 0.00054 0.00000 0.00054 0.94597 D67 -0.11273 0.00001 0.00210 0.00000 0.00210 -0.11064 D68 2.98996 -0.00007 0.00026 0.00000 0.00026 2.99021 D69 0.00629 -0.00001 -0.00031 0.00000 -0.00031 0.00598 D70 -3.13613 0.00001 -0.00040 0.00000 -0.00040 -3.13653 D71 3.13983 -0.00003 0.00008 0.00000 0.00008 3.13991 D72 -0.00259 -0.00001 -0.00001 0.00000 -0.00001 -0.00260 D73 3.13589 0.00000 0.00044 0.00000 0.00044 3.13633 D74 0.00313 0.00001 0.00052 0.00000 0.00052 0.00365 D75 0.00215 0.00002 0.00006 0.00000 0.00006 0.00221 D76 -3.13062 0.00002 0.00015 0.00000 0.00015 -3.13047 D77 -3.14103 0.00001 -0.00009 0.00000 -0.00009 -3.14112 D78 0.00126 0.00001 -0.00012 0.00000 -0.00012 0.00114 D79 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D80 -3.13953 -0.00001 -0.00003 0.00000 -0.00003 -3.13956 D81 -0.00057 -0.00002 -0.00009 0.00000 -0.00009 -0.00066 D82 -3.14016 -0.00000 0.00005 0.00000 0.00005 -3.14011 D83 3.13212 -0.00002 -0.00018 0.00000 -0.00018 3.13194 D84 -0.00747 -0.00001 -0.00004 0.00000 -0.00004 -0.00751 D85 -0.00255 0.00007 0.00115 0.00000 0.00115 -0.00140 D86 3.13033 0.00000 0.00030 0.00000 0.00030 3.13062 D87 -3.13731 0.00007 0.00049 0.00000 0.00049 -3.13682 D88 -0.00443 -0.00000 -0.00036 0.00000 -0.00036 -0.00479 D89 3.09912 -0.00002 -0.00334 0.00000 -0.00334 3.09577 D90 -0.04254 -0.00003 -0.00322 0.00000 -0.00322 -0.04576 D91 -0.04962 -0.00001 -0.00265 0.00000 -0.00265 -0.05227 D92 3.09191 -0.00002 -0.00253 0.00000 -0.00253 3.08938 D93 -3.14116 -0.00001 -0.00005 0.00000 -0.00005 -3.14121 D94 0.00042 0.00001 -0.00003 0.00000 -0.00003 0.00039 D95 -0.00027 -0.00000 -0.00002 0.00000 -0.00002 -0.00029 D96 3.14131 0.00001 -0.00000 0.00000 -0.00000 3.14131 D97 3.14079 0.00002 0.00009 0.00000 0.00009 3.14088 D98 -0.00079 0.00000 0.00008 0.00000 0.00008 -0.00072 D99 -0.00279 0.00001 -0.00004 0.00000 -0.00004 -0.00283 D100 3.13882 -0.00001 -0.00006 0.00000 -0.00006 3.13876 D101 3.13855 -0.00001 -0.00011 0.00000 -0.00011 3.13844 D102 -0.00534 -0.00001 -0.00016 0.00000 -0.00016 -0.00550 D103 -0.00298 0.00000 -0.00023 0.00000 -0.00023 -0.00321 D104 3.13631 -0.00001 -0.00028 0.00000 -0.00028 3.13603 D105 -3.13867 0.00001 0.00003 0.00000 0.00003 -3.13864 D106 0.00125 0.00001 0.00005 0.00000 0.00005 0.00129 D107 0.00286 0.00000 0.00015 0.00000 0.00015 0.00301 D108 -3.14041 0.00001 0.00017 0.00000 0.00017 -3.14024 D109 0.00133 -0.00000 0.00015 0.00000 0.00015 0.00149 D110 3.14138 -0.00000 0.00004 0.00000 0.00004 3.14141 D111 -3.13800 0.00000 0.00020 0.00000 0.00020 -3.13780 D112 0.00204 0.00001 0.00008 0.00000 0.00008 0.00212 D113 -0.00110 -0.00000 0.00001 0.00000 0.00001 -0.00109 D114 3.14058 -0.00001 0.00004 0.00000 0.00004 3.14062 D115 -3.14100 -0.00001 -0.00000 0.00000 -0.00000 -3.14101 D116 0.00068 -0.00001 0.00002 0.00000 0.00002 0.00070 D117 0.00050 0.00000 0.00001 0.00000 0.00001 0.00051 D118 3.14068 0.00001 -0.00004 0.00000 -0.00004 3.14064 D119 -3.13955 0.00000 0.00013 0.00000 0.00013 -3.13942 D120 0.00063 0.00000 0.00008 0.00000 0.00008 0.00071 D121 -0.00061 -0.00000 -0.00010 0.00000 -0.00010 -0.00071 D122 -3.14079 -0.00000 -0.00005 0.00000 -0.00005 -3.14083 D123 3.14090 0.00000 -0.00012 0.00000 -0.00012 3.14077 D124 0.00072 0.00000 -0.00007 0.00000 -0.00007 0.00064 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.010945 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-3.945163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753144 -1.741207 2.532110 2 9 0 -3.580829 -1.165652 1.740428 3 9 0 -7.065008 -1.177651 -1.401373 4 8 0 -0.920983 0.312695 -1.301923 5 7 0 -2.140161 2.072436 0.734675 6 7 0 1.560621 -1.011635 0.206171 7 7 0 -1.829256 2.811392 -0.365174 8 7 0 -3.446193 3.830792 0.828808 9 7 0 8.719624 0.908328 -1.615745 10 6 0 -1.589209 -0.201148 -0.160088 11 6 0 -0.888427 -1.557472 0.217302 12 6 0 -1.449707 0.815241 1.007039 13 6 0 -3.076483 -0.464837 -0.482386 14 6 0 -0.814190 -2.514976 -0.985665 15 6 0 0.483761 -1.380511 0.828299 16 6 0 -3.993713 -0.930593 0.461032 17 6 0 -3.580278 -0.251587 -1.770218 18 6 0 2.667774 -0.973946 1.034720 19 6 0 -5.329020 -1.178068 0.188863 20 6 0 -4.913979 -0.484634 -2.098046 21 6 0 -3.105391 2.699453 1.430860 22 6 0 2.415305 -1.340223 2.333573 23 6 0 -5.761424 -0.944358 -1.105595 24 6 0 3.972280 -0.569177 0.479960 25 6 0 -2.642059 3.851579 -0.265329 26 6 0 5.115594 -0.462279 1.291230 27 6 0 4.094213 -0.279569 -0.889474 28 6 0 6.337098 -0.084524 0.757925 29 6 0 5.311949 0.099816 -1.434547 30 6 0 6.444843 0.199970 -0.613421 31 6 0 7.701196 0.590858 -1.167879 32 1 0 -1.513964 -2.020699 0.981851 33 1 0 -0.392289 1.035126 1.155552 34 1 0 -1.860325 0.416761 1.931856 35 1 0 -0.176920 -2.105654 -1.768405 36 1 0 -1.808320 -2.693734 -1.398911 37 1 0 -0.400870 -3.473905 -0.666565 38 1 0 -1.097860 1.269701 -1.353492 39 1 0 -2.901138 0.099212 -2.534853 40 1 0 -5.998246 -1.537321 0.959098 41 1 0 -5.285991 -0.315377 -3.100171 42 1 0 -3.516885 2.308778 2.348493 43 1 0 3.095071 -1.404958 3.167764 44 1 0 -2.649324 4.641992 -1.000206 45 1 0 5.058241 -0.672625 2.351629 46 1 0 3.221729 -0.356970 -1.523458 47 1 0 7.207883 -0.006861 1.396685 48 1 0 5.389714 0.318835 -2.492221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443124 0.000000 3 F 8.770028 4.691541 0.000000 4 O 4.660582 4.303044 6.322979 0.000000 5 N 5.113303 3.684057 6.275339 2.954795 0.000000 6 N 2.567934 5.367697 8.775719 3.191639 4.846298 7 N 5.982408 4.828918 6.663278 2.818855 1.361024 8 N 7.182120 5.080711 6.569173 4.826354 2.192349 9 N 9.364270 12.917679 15.923313 9.664087 11.172044 10 C 3.886686 2.916981 5.699011 1.419277 2.504662 11 C 2.843739 3.118087 6.396447 2.409695 3.874370 12 C 3.703218 3.000579 6.426793 2.421447 1.459948 13 C 5.038090 2.384619 4.154633 2.433593 2.965752 14 C 3.928103 4.111757 6.405777 2.847305 5.075639 15 C 1.762282 4.171215 7.873786 3.062368 4.337808 16 C 5.242053 1.364764 3.600339 3.754390 3.539593 17 C 6.285502 3.627692 3.624499 2.758544 3.708033 18 C 2.548857 6.291249 10.035093 4.471524 5.699712 19 C 6.542221 2.337451 2.354253 4.886267 4.586121 20 C 7.425200 4.120068 2.364859 4.148923 4.717730 21 C 5.985024 3.906522 6.223508 4.235133 1.345174 22 C 1.721332 6.027928 10.190809 5.203824 5.912275 23 C 7.503830 3.592188 1.356924 5.004857 5.059761 24 C 3.993471 7.680756 11.213000 5.281744 6.663703 25 C 7.115639 5.484246 6.793102 4.069437 2.101727 26 C 4.712367 8.736377 12.495156 6.615534 7.705875 27 C 5.000636 8.161360 11.206998 5.066861 6.858368 28 C 6.088750 10.024940 13.618882 7.555164 8.747397 29 C 6.317154 9.526982 12.442753 6.237977 8.008165 30 C 6.786602 10.388437 13.602749 7.398793 8.889645 31 C 8.209986 11.782516 14.873565 8.627707 10.132478 32 H 2.760652 2.361879 6.099555 3.318431 4.148129 33 H 3.303779 3.918200 7.480604 2.615455 2.075623 34 H 3.441999 2.345380 6.382890 3.369053 2.062235 35 H 4.415005 4.978163 6.960005 2.572868 5.251301 36 H 4.787622 3.915644 5.470949 3.136143 5.232464 37 H 3.816479 4.608013 7.086851 3.874602 5.979172 38 H 5.252588 4.654935 6.449705 0.974579 2.468038 39 H 6.512682 4.509976 4.500330 2.342372 3.893907 40 H 6.935215 2.567590 2.615180 5.857762 5.288245 41 H 8.380139 5.202110 2.606595 4.762506 5.504901 42 H 5.888059 3.527817 6.229435 4.903936 2.134394 43 H 2.449845 6.830973 11.142526 6.249569 6.739425 44 H 8.049800 6.489030 7.316246 4.671296 3.141922 45 H 4.439402 8.674685 12.700915 7.076045 7.871905 46 H 4.945468 7.588261 10.320145 4.202332 6.304843 47 H 6.779440 10.856208 14.591618 8.571060 9.599358 48 H 7.140410 10.029440 12.591645 6.421974 8.377768 6 7 8 9 10 6 N 0.000000 7 N 5.141327 0.000000 8 N 6.993208 2.253720 0.000000 9 N 7.632625 10.791870 12.748480 0.000000 10 C 3.272990 3.029039 4.547839 10.470049 0.000000 11 C 2.509162 4.506818 5.995789 10.087362 1.572620 12 C 3.611224 2.451866 3.620948 10.502522 1.553928 13 C 4.719727 3.507561 4.506477 11.929720 1.544471 14 C 3.052905 5.457615 7.105527 10.149366 2.576050 15 C 1.297204 4.934215 6.527037 8.890533 2.581669 16 C 5.560769 4.401130 4.806851 13.012440 2.588343 17 C 5.559912 3.797639 4.841356 12.355438 2.561136 18 C 1.383366 6.042497 7.778721 6.869702 4.488506 19 C 6.891672 5.335831 5.389178 14.316915 3.881021 20 C 6.892575 4.835509 5.416989 13.713063 3.858774 21 C 6.086354 2.206080 1.326099 12.341836 3.639150 22 C 2.316095 6.521921 7.959954 7.771586 4.853037 23 C 7.438924 5.487789 5.648386 14.607993 4.342087 24 C 2.467150 6.767593 8.632216 5.395580 5.610282 25 C 6.444818 1.323860 1.358013 11.814152 4.188575 26 C 3.757257 7.854396 9.588977 4.828883 6.865049 27 C 2.855775 6.701971 8.758155 4.830424 5.730571 28 C 4.896806 8.737106 10.537908 3.506636 7.980144 29 C 4.242611 7.713172 9.785091 3.506961 7.024302 30 C 5.098563 8.679969 10.634636 2.584774 8.056823 31 C 6.493279 9.818586 11.779143 1.156964 9.378409 32 H 3.327607 5.026231 6.164161 10.956872 2.149524 33 H 2.984026 2.744559 4.153172 9.524869 2.166079 34 H 4.089154 3.318369 3.922664 11.169711 2.198078 35 H 2.848662 5.373697 7.257758 9.394461 2.865029 36 H 4.093349 5.601380 7.086239 11.129217 2.792074 37 H 3.266785 6.452602 8.054112 10.163087 3.518466 38 H 3.834653 1.971934 4.103204 9.827633 1.956792 39 H 5.352988 3.634881 5.053314 11.685099 2.729630 40 H 7.614441 6.168102 5.945300 15.140236 4.741049 41 H 7.634970 5.404249 6.001037 14.137123 4.724758 42 H 6.433953 3.234920 2.151969 12.938648 4.038396 43 H 3.358612 7.382970 8.698961 7.737497 5.870795 44 H 7.151398 2.104014 2.153680 11.982159 5.028484 45 H 4.117191 8.182726 9.742953 5.625407 7.121769 46 H 2.485856 6.073927 8.217766 5.642371 5.002817 47 H 5.858197 9.628945 11.338403 3.492516 8.935889 48 H 4.869643 7.927843 10.071560 3.493425 7.376625 11 12 13 14 15 11 C 0.000000 12 C 2.562906 0.000000 13 C 2.543817 2.550173 0.000000 14 C 1.539303 3.932568 3.094241 0.000000 15 C 1.512459 2.931139 3.902780 2.502430 0.000000 16 C 3.177292 3.133373 1.395807 3.835697 4.514985 17 C 3.591884 3.659318 1.399213 3.659193 4.954107 18 C 3.695300 4.489500 5.962993 4.310545 2.231102 19 C 4.456862 4.437540 2.456257 4.852889 5.851349 20 C 4.766223 4.830363 2.446864 4.708285 6.204973 21 C 4.950663 2.543849 3.697848 6.187040 5.467285 22 C 3.929433 4.619961 6.233431 4.777763 2.449149 23 C 5.086459 5.113738 2.797720 5.191950 6.552291 24 C 4.967110 5.620709 7.114917 5.370706 3.598522 25 C 5.706661 3.501424 4.343648 6.662807 6.192054 26 C 6.196856 6.694475 8.381875 6.675339 4.744610 27 C 5.261624 5.960740 7.184631 5.394322 4.147069 28 C 7.393921 7.842575 9.502553 7.751653 5.995506 29 C 6.627207 7.224484 8.461160 6.675943 5.533827 30 C 7.586537 8.082597 9.545406 7.759063 6.333322 31 C 8.961901 9.408488 10.850933 9.065937 7.743539 32 H 1.091060 2.836780 2.646916 2.145953 2.103409 33 H 2.801433 1.090201 3.483909 4.167257 2.590339 34 H 2.789602 1.087511 2.843381 4.266311 3.153215 35 H 2.179399 4.225483 3.571217 1.089192 2.775826 36 H 2.179321 4.269672 2.723277 1.091339 3.455236 37 H 2.166021 4.722053 4.030796 1.091880 2.720201 38 H 3.241012 2.429493 2.771713 3.813075 3.779598 39 H 3.790773 3.894143 2.135771 3.686368 4.995790 40 H 5.163422 5.121138 3.429986 5.622486 6.485223 41 H 5.646858 5.732761 3.428858 5.413537 7.060980 42 H 5.137962 2.881558 3.987577 6.456761 5.650399 43 H 4.959510 5.500275 7.231562 5.810803 3.506084 44 H 6.558692 4.484656 5.150758 7.388513 7.030661 45 H 6.379746 6.809923 8.616759 7.001230 4.873140 46 H 4.622211 5.440570 6.384586 4.608129 3.751648 47 H 8.327399 8.705260 10.464647 8.736125 6.886493 48 H 7.090634 7.698631 8.736708 6.984885 6.162954 16 17 18 19 20 16 C 0.000000 17 C 2.368640 0.000000 18 C 6.686285 6.886772 0.000000 19 C 1.385050 2.784684 8.043995 0.000000 20 C 2.755839 1.393033 8.218067 2.425503 0.000000 21 C 3.860948 4.379619 6.854212 4.639208 5.085527 22 C 6.689523 7.346648 1.372924 8.037452 8.607536 23 C 2.362056 2.383077 8.696735 1.384635 1.383644 24 C 7.974210 7.887033 1.474222 9.325752 9.253045 25 C 5.022323 4.470002 7.291786 5.720436 5.227161 26 C 9.159040 9.221444 2.513846 10.526990 10.586785 27 C 8.225707 7.724914 2.493875 9.527194 9.091216 28 C 10.369650 10.235906 3.785713 11.731069 11.614792 29 C 9.552503 8.905496 3.773845 10.839680 10.264084 30 C 10.554434 10.101739 4.284938 11.881351 11.475871 31 C 11.905422 11.328909 5.712740 13.219546 12.695059 32 H 2.758394 3.869534 4.311082 3.986666 4.837909 33 H 4.161330 4.514314 3.662643 5.495819 5.774188 34 H 2.920622 4.136457 4.821059 4.196826 5.135896 35 H 4.573737 3.875618 4.150971 5.588868 5.017579 36 H 3.368085 3.040030 5.377327 4.148927 3.874794 37 H 4.544054 4.659400 4.308218 5.503570 5.599377 38 H 4.064450 2.941152 4.991744 5.125734 4.265538 39 H 3.351051 1.081183 6.701216 3.865835 2.140842 40 H 2.152752 3.866375 8.684643 1.081753 3.410267 41 H 3.838052 2.163863 8.988516 3.400564 1.082264 42 H 3.779338 4.850079 7.124064 4.483963 5.433851 43 H 7.602781 8.382971 2.217708 8.938156 9.629155 44 H 5.915767 5.040507 7.996951 6.516729 5.711060 45 H 9.250879 9.580756 2.745792 10.622062 10.921543 46 H 7.505321 6.807297 2.689200 8.759084 8.156972 47 H 11.278497 11.246047 4.656056 12.649288 12.624617 48 H 9.916223 9.017063 4.638917 11.149896 10.342486 21 22 23 24 25 21 C 0.000000 22 C 6.900142 0.000000 23 C 5.173536 8.879385 0.000000 24 C 7.853762 2.540584 9.869130 0.000000 25 C 2.102172 7.699742 5.782516 7.990495 0.000000 26 C 8.809122 3.024702 11.148393 1.405971 9.011848 27 C 8.129749 3.785731 9.880396 1.405023 7.926746 28 C 9.867319 4.409072 12.271359 2.429922 9.857242 29 C 9.263924 4.966185 11.127358 2.430556 8.871812 30 C 10.081343 5.224380 12.269665 2.810807 9.799347 31 C 11.312911 6.627963 13.550015 4.238617 10.882547 32 H 5.001409 4.210624 4.853540 5.697165 6.108331 33 H 3.194793 3.861684 6.152947 4.698901 3.874632 34 H 2.647993 4.639977 5.128092 6.090924 4.151711 35 H 6.473044 4.912407 5.742352 4.963040 6.620028 36 H 6.227075 5.796761 4.332826 6.438884 6.694867 37 H 7.058610 4.635113 5.943643 5.373677 7.671155 38 H 3.718466 5.722629 5.168398 5.696431 3.199178 39 H 4.746563 7.351062 3.363488 7.535231 4.392962 40 H 5.151838 8.527360 2.161168 10.028872 6.465560 41 H 5.862974 9.480815 2.144758 9.929619 5.691241 42 H 1.078891 6.964647 5.248959 8.237817 3.158738 43 H 7.636017 1.078029 9.844351 2.948274 8.504820 44 H 3.145081 8.517714 6.395591 8.555280 1.079282 45 H 8.880518 2.726008 11.361839 2.166370 9.306530 46 H 7.622477 4.061255 9.012029 2.149893 7.326580 47 H 10.662501 5.062057 13.241723 3.409650 10.708464 48 H 9.655295 5.906596 11.307797 3.410505 9.052552 26 27 28 29 30 26 C 0.000000 27 C 2.414969 0.000000 28 C 1.385347 2.789714 0.000000 29 C 2.790048 1.387054 2.427313 0.000000 30 C 2.415197 2.414876 1.404684 1.402757 0.000000 31 C 3.720438 3.720952 2.454715 2.453719 1.427810 32 H 6.817289 6.163201 8.089382 7.545109 8.415396 33 H 5.709413 5.102867 6.833475 6.334173 7.111478 34 H 7.060209 6.625807 8.296213 7.929354 8.689146 35 H 6.330304 4.727545 7.273221 5.924799 7.106169 36 H 7.756083 6.397469 8.820871 7.648753 8.780958 37 H 6.582874 5.518989 7.675760 6.782152 7.769425 38 H 6.971464 5.438122 7.846694 6.516199 7.654044 39 H 8.900683 7.196227 9.809238 8.286463 9.541982 40 H 11.170652 10.337161 12.422231 11.676056 12.661811 41 H 11.291543 9.637255 12.248853 10.736062 12.002582 42 H 9.127773 8.666764 10.264443 9.855923 10.604529 43 H 2.914195 4.327351 4.249895 5.325426 5.300389 44 H 9.570695 8.349211 10.304697 9.176159 10.128427 45 H 1.082581 3.404203 2.126319 3.872489 3.387568 46 H 3.394154 1.081274 3.870977 2.141397 3.395116 47 H 2.143875 3.872446 1.082734 3.409079 2.159985 48 H 3.872956 2.145975 3.409353 1.082909 2.158082 31 32 33 34 35 31 C 0.000000 32 H 9.816352 0.000000 33 H 8.432094 3.259815 0.000000 34 H 10.052928 2.638880 1.772048 0.000000 35 H 8.348445 3.059218 4.296557 4.784179 0.000000 36 H 10.063440 2.491515 4.736541 4.557619 1.773085 37 H 9.078386 2.463343 4.863285 4.900927 1.770965 38 H 8.827155 4.056317 2.616898 3.478846 3.523252 39 H 10.701394 4.334222 4.559533 4.597349 3.587511 40 H 14.025973 4.510317 6.171129 4.678364 6.453690 41 H 13.161385 5.813710 6.624452 6.131273 5.575061 42 H 11.881140 4.962235 3.578883 2.549020 6.898654 43 H 6.633059 5.138147 4.707938 5.422368 5.963444 44 H 11.116343 7.043370 4.769799 5.203084 7.227285 45 H 4.579143 6.847443 5.835690 7.016376 6.814335 46 H 4.592433 5.609934 4.709155 6.193959 3.829975 47 H 2.679107 8.960930 7.675057 9.093859 8.304098 48 H 2.677841 8.074861 6.873927 8.493829 6.114693 36 37 38 39 40 36 H 0.000000 37 H 1.768025 0.000000 38 H 4.026864 4.843497 0.000000 39 H 3.207048 4.744365 2.453054 0.000000 40 H 4.944995 6.141967 6.102560 4.947526 0.000000 41 H 4.543684 6.305802 4.806642 2.485758 4.298619 42 H 6.479765 7.227693 4.542693 5.395220 4.783309 43 H 6.823394 5.586074 6.721325 8.410522 9.358640 44 H 7.394534 8.428205 3.728834 4.801605 7.296442 45 H 8.080909 6.838023 7.442991 9.371507 11.177332 46 H 5.547736 4.855180 4.618852 6.222581 9.621032 47 H 9.814610 8.612231 8.841858 10.847145 13.301716 48 H 7.879251 7.158824 6.655033 8.293870 12.043362 41 42 43 44 45 41 H 0.000000 42 H 6.301101 0.000000 43 H 10.522186 7.627647 0.000000 44 H 5.994779 4.172570 9.323929 0.000000 45 H 11.698414 9.078632 2.248649 9.944170 0.000000 46 H 8.652691 8.216272 4.808522 7.728692 4.299850 47 H 13.282085 11.013118 4.691122 11.158918 2.444611 48 H 10.711793 10.330532 6.346045 9.248888 4.955377 46 47 48 46 H 0.000000 47 H 4.953709 0.000000 48 H 2.468881 4.305277 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699420 0.0615112 0.0587008 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4745618229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.49D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000065 -0.000135 -0.000059 Rot= 1.000000 -0.000123 -0.000014 0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1646 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2785 1531. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82532435 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048556 -0.000038386 0.000045007 2 9 0.000124885 -0.000007296 -0.000043892 3 9 -0.000107831 -0.000034079 -0.000020338 4 8 -0.000147558 0.000023833 -0.000012449 5 7 0.000180933 -0.000149687 0.000158568 6 7 0.000351593 0.000043035 -0.000249361 7 7 0.000085848 -0.000046803 -0.000136283 8 7 -0.000301532 0.000381721 0.000029575 9 7 0.000175352 0.000029444 -0.000125703 10 6 -0.000001377 -0.000004146 0.000000540 11 6 -0.000046266 0.000085487 -0.000064534 12 6 -0.000138709 -0.000049588 -0.000043723 13 6 0.000132358 0.000089093 0.000045559 14 6 -0.000004185 0.000077082 0.000039546 15 6 -0.000186393 -0.000016483 0.000137436 16 6 0.000080654 0.000005737 0.000053169 17 6 0.000091314 -0.000033498 0.000026000 18 6 -0.000074722 0.000019820 -0.000006072 19 6 -0.000004739 0.000003628 -0.000063278 20 6 0.000029730 0.000021693 -0.000008370 21 6 0.000071711 -0.000080520 -0.000136797 22 6 0.000045031 0.000018761 -0.000042645 23 6 -0.000001368 0.000006104 0.000038714 24 6 0.000047265 0.000051057 -0.000022715 25 6 0.000019696 -0.000159312 0.000074729 26 6 -0.000180303 -0.000070231 -0.000026205 27 6 -0.000103305 -0.000122250 0.000275543 28 6 0.000126055 0.000068822 -0.000173085 29 6 0.000049929 0.000026416 -0.000003340 30 6 -0.000015932 -0.000036247 0.000055149 31 6 -0.000082784 0.000010758 0.000156511 32 1 -0.000122436 -0.000020649 0.000033147 33 1 0.000005789 -0.000022196 -0.000047976 34 1 0.000009139 -0.000051575 0.000063837 35 1 -0.000004596 0.000032070 0.000003713 36 1 -0.000031867 -0.000003850 0.000002490 37 1 0.000036373 -0.000018323 0.000010356 38 1 -0.000019754 -0.000050175 0.000021702 39 1 0.000039293 -0.000002593 -0.000021246 40 1 0.000002694 0.000003545 -0.000015253 41 1 0.000006191 0.000002718 0.000015196 42 1 0.000005570 0.000003271 0.000010774 43 1 0.000059179 -0.000001800 0.000027282 44 1 0.000002891 0.000010747 0.000018073 45 1 -0.000121379 -0.000002404 -0.000036885 46 1 -0.000078414 0.000008691 -0.000032667 47 1 0.000018056 0.000015350 -0.000055385 48 1 0.000026476 -0.000016790 0.000045587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381721 RMS 0.000090158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389225 RMS 0.000069239 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 DE= -3.17D-06 DEPred=-3.95D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 3.1471D-01 4.3104D-02 Trust test= 8.03D-01 RLast= 1.44D-02 DXMaxT set to 1.87D-01 ITU= 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00000 0.00061 0.00235 0.00370 0.00706 Eigenvalues --- 0.00731 0.00874 0.01200 0.01394 0.01485 Eigenvalues --- 0.01563 0.01778 0.01865 0.02035 0.02051 Eigenvalues --- 0.02082 0.02110 0.02122 0.02142 0.02156 Eigenvalues --- 0.02160 0.02168 0.02180 0.02193 0.02218 Eigenvalues --- 0.02234 0.02252 0.02283 0.02285 0.02316 Eigenvalues --- 0.02354 0.02472 0.02487 0.02853 0.03471 Eigenvalues --- 0.04005 0.04699 0.04859 0.05162 0.05398 Eigenvalues --- 0.05484 0.05624 0.05846 0.06061 0.07615 Eigenvalues --- 0.07919 0.08100 0.08790 0.09690 0.12774 Eigenvalues --- 0.14167 0.14644 0.15429 0.15654 0.15952 Eigenvalues --- 0.16000 0.16005 0.16008 0.16016 0.16020 Eigenvalues --- 0.16031 0.16052 0.16074 0.16600 0.17291 Eigenvalues --- 0.17793 0.18530 0.19373 0.20608 0.21599 Eigenvalues --- 0.22048 0.22413 0.22852 0.22945 0.23880 Eigenvalues --- 0.24058 0.24258 0.24534 0.24854 0.24964 Eigenvalues --- 0.25048 0.25091 0.25481 0.26231 0.26550 Eigenvalues --- 0.27026 0.27938 0.28343 0.29195 0.30264 Eigenvalues --- 0.31139 0.31569 0.33818 0.34341 0.34567 Eigenvalues --- 0.34706 0.34906 0.35023 0.35166 0.35405 Eigenvalues --- 0.35602 0.35629 0.35675 0.35704 0.35788 Eigenvalues --- 0.35863 0.36014 0.36196 0.36279 0.36846 Eigenvalues --- 0.37564 0.39485 0.41038 0.41178 0.42234 Eigenvalues --- 0.42515 0.42964 0.44523 0.44862 0.45151 Eigenvalues --- 0.45789 0.46230 0.46708 0.47147 0.47535 Eigenvalues --- 0.47852 0.48230 0.48985 0.50172 0.51395 Eigenvalues --- 0.51867 0.54064 0.54587 0.57277 0.61485 Eigenvalues --- 0.63744 1.09697 1.45964 Eigenvalue 1 is 8.89D-07 Eigenvector: D13 D15 D14 D5 D6 1 0.35400 0.35142 0.33358 -0.30443 -0.29937 D7 D10 D12 D11 D19 1 -0.29276 0.22073 0.21814 0.20031 -0.14030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.12886374D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.17374 -0.99840 0.32244 1.50222 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03967983 RMS(Int)= 0.00075807 Iteration 2 RMS(Cart)= 0.00128332 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33023 0.00004 0.00028 -0.00013 0.00016 3.33039 R2 3.25285 0.00004 0.00015 0.00008 0.00023 3.25308 R3 2.57903 -0.00000 0.00002 -0.00002 0.00000 2.57903 R4 2.56421 0.00011 0.00016 0.00008 0.00024 2.56445 R5 2.68204 -0.00010 -0.00023 -0.00007 -0.00030 2.68174 R6 1.84169 -0.00005 -0.00000 0.00004 0.00004 1.84173 R7 2.57196 0.00002 0.00030 0.00004 0.00034 2.57230 R8 2.75890 -0.00007 -0.00009 0.00003 -0.00007 2.75884 R9 2.54201 0.00009 0.00002 0.00001 0.00003 2.54204 R10 2.45136 0.00027 0.00050 0.00000 0.00050 2.45186 R11 2.61418 -0.00009 -0.00014 -0.00014 -0.00028 2.61390 R12 2.50173 0.00008 -0.00005 -0.00001 -0.00006 2.50167 R13 2.50596 0.00022 0.00044 -0.00000 0.00044 2.50641 R14 2.56627 0.00007 0.00016 0.00004 0.00020 2.56647 R15 2.18635 0.00021 0.00017 -0.00003 0.00014 2.18649 R16 2.97182 -0.00019 -0.00018 -0.00001 -0.00019 2.97163 R17 2.93650 -0.00013 -0.00008 -0.00011 -0.00019 2.93631 R18 2.91863 -0.00039 -0.00080 -0.00013 -0.00093 2.91770 R19 2.90886 -0.00010 -0.00023 -0.00003 -0.00026 2.90860 R20 2.85813 -0.00001 -0.00004 -0.00007 -0.00010 2.85803 R21 2.06181 0.00010 0.00009 0.00009 0.00019 2.06199 R22 2.06018 -0.00001 -0.00002 0.00005 0.00003 2.06021 R23 2.05510 0.00007 0.00010 -0.00001 0.00010 2.05519 R24 2.63769 -0.00017 -0.00018 0.00002 -0.00016 2.63753 R25 2.64413 -0.00008 -0.00004 -0.00006 -0.00010 2.64403 R26 2.05827 0.00001 0.00003 -0.00005 -0.00002 2.05825 R27 2.06233 0.00003 0.00003 0.00006 0.00008 2.06242 R28 2.06335 0.00003 0.00004 0.00005 0.00009 2.06345 R29 2.61737 0.00005 0.00006 0.00004 0.00010 2.61747 R30 2.63245 0.00003 -0.00001 0.00006 0.00005 2.63250 R31 2.04314 0.00004 0.00005 0.00001 0.00006 2.04320 R32 2.59445 -0.00002 -0.00025 0.00007 -0.00019 2.59426 R33 2.78588 -0.00016 -0.00039 -0.00005 -0.00044 2.78544 R34 2.61658 0.00002 0.00002 -0.00005 -0.00003 2.61655 R35 2.04422 -0.00001 -0.00001 -0.00001 -0.00002 2.04419 R36 2.61471 0.00008 0.00016 -0.00003 0.00013 2.61484 R37 2.04518 -0.00002 -0.00001 -0.00003 -0.00004 2.04515 R38 2.03881 0.00000 -0.00001 0.00006 0.00005 2.03886 R39 2.03718 0.00006 0.00007 0.00002 0.00010 2.03728 R40 2.65690 -0.00019 -0.00039 -0.00008 -0.00047 2.65643 R41 2.65511 -0.00024 -0.00038 -0.00014 -0.00053 2.65458 R42 2.03955 -0.00000 0.00000 0.00002 0.00003 2.03958 R43 2.61793 0.00019 0.00030 0.00006 0.00036 2.61829 R44 2.04578 -0.00003 0.00002 -0.00001 0.00001 2.04579 R45 2.62115 0.00013 0.00015 0.00011 0.00026 2.62142 R46 2.04331 0.00008 0.00022 0.00009 0.00031 2.04362 R47 2.65447 -0.00015 -0.00019 -0.00009 -0.00028 2.65419 R48 2.04607 -0.00002 -0.00003 -0.00003 -0.00006 2.04601 R49 2.65083 0.00001 0.00014 -0.00005 0.00010 2.65092 R50 2.04640 -0.00005 -0.00007 -0.00003 -0.00010 2.04630 R51 2.69817 0.00008 0.00011 0.00016 0.00027 2.69844 A1 1.55921 -0.00003 -0.00013 0.00007 -0.00007 1.55914 A2 1.88877 -0.00006 0.00001 -0.00010 -0.00009 1.88868 A3 2.10629 -0.00010 -0.00041 -0.00009 -0.00049 2.10580 A4 1.90611 -0.00006 -0.00034 0.00018 -0.00016 1.90595 A5 2.27076 0.00016 0.00075 -0.00009 0.00066 2.27142 A6 1.96588 -0.00013 -0.00048 0.00010 -0.00038 1.96551 A7 1.79815 -0.00002 -0.00001 -0.00012 -0.00012 1.79803 A8 1.79945 -0.00023 -0.00065 0.00011 -0.00053 1.79892 A9 1.87079 0.00010 0.00016 0.00029 0.00045 1.87124 A10 1.90200 0.00001 0.00054 -0.00057 -0.00003 1.90197 A11 1.92550 -0.00006 -0.00023 0.00006 -0.00017 1.92532 A12 1.92183 -0.00002 0.00002 0.00011 0.00013 1.92196 A13 1.90916 -0.00007 -0.00044 -0.00007 -0.00051 1.90864 A14 1.93356 0.00005 -0.00004 0.00019 0.00015 1.93370 A15 1.95027 -0.00002 -0.00028 -0.00007 -0.00035 1.94992 A16 1.98266 0.00004 0.00006 -0.00027 -0.00020 1.98246 A17 1.85339 -0.00004 -0.00023 0.00021 -0.00002 1.85337 A18 1.92275 -0.00003 -0.00011 0.00009 -0.00002 1.92273 A19 1.88723 0.00002 0.00017 0.00001 0.00018 1.88742 A20 1.86163 0.00002 0.00042 0.00005 0.00048 1.86210 A21 1.96131 -0.00015 -0.00016 -0.00016 -0.00032 1.96099 A22 1.88645 0.00004 -0.00006 -0.00019 -0.00025 1.88620 A23 1.87089 0.00009 0.00053 0.00027 0.00079 1.87168 A24 1.89791 -0.00001 -0.00057 0.00011 -0.00046 1.89745 A25 1.94460 0.00004 0.00030 -0.00007 0.00023 1.94483 A26 1.90105 -0.00001 -0.00004 0.00005 0.00002 1.90106 A27 2.15163 -0.00015 -0.00016 -0.00011 -0.00026 2.15137 A28 2.10920 0.00003 -0.00002 0.00008 0.00006 2.10926 A29 2.02233 0.00012 0.00017 0.00003 0.00020 2.02252 A30 1.93486 -0.00004 -0.00018 -0.00017 -0.00035 1.93451 A31 1.93251 -0.00001 0.00001 0.00004 0.00005 1.93256 A32 1.91363 -0.00000 -0.00010 0.00019 0.00008 1.91372 A33 1.89906 0.00002 0.00010 0.00001 0.00012 1.89918 A34 1.89504 0.00002 0.00007 -0.00007 0.00000 1.89504 A35 1.88771 0.00001 0.00011 0.00000 0.00011 1.88782 A36 1.97685 0.00003 0.00016 -0.00007 0.00010 1.97695 A37 2.10054 -0.00001 0.00001 0.00017 0.00018 2.10072 A38 2.20517 -0.00002 -0.00020 -0.00011 -0.00030 2.20487 A39 2.08551 -0.00014 -0.00028 -0.00007 -0.00035 2.08516 A40 2.03209 0.00018 0.00035 0.00009 0.00044 2.03253 A41 2.16559 -0.00004 -0.00007 -0.00002 -0.00009 2.16550 A42 2.13628 -0.00006 -0.00014 -0.00002 -0.00016 2.13612 A43 2.06486 0.00001 -0.00006 0.00004 -0.00002 2.06484 A44 2.08201 0.00004 0.00020 -0.00002 0.00018 2.08219 A45 1.99564 0.00013 0.00050 0.00000 0.00050 1.99614 A46 2.08322 -0.00006 -0.00009 -0.00028 -0.00037 2.08285 A47 2.20431 -0.00006 -0.00040 0.00028 -0.00012 2.20419 A48 2.04274 0.00001 0.00009 -0.00001 0.00007 2.04281 A49 2.11280 0.00000 -0.00000 0.00007 0.00006 2.11286 A50 2.12764 -0.00001 -0.00008 -0.00005 -0.00014 2.12751 A51 2.06369 0.00001 0.00012 -0.00000 0.00012 2.06380 A52 2.11863 -0.00001 -0.00001 -0.00001 -0.00002 2.11861 A53 2.10087 -0.00000 -0.00011 0.00002 -0.00009 2.10078 A54 1.92528 0.00015 0.00054 -0.00019 0.00035 1.92563 A55 2.14728 -0.00007 -0.00019 0.00005 -0.00014 2.14714 A56 2.21062 -0.00007 -0.00035 0.00014 -0.00021 2.21040 A57 1.92712 0.00000 -0.00005 -0.00010 -0.00015 1.92698 A58 2.10093 0.00003 0.00051 0.00005 0.00057 2.10150 A59 2.25509 -0.00003 -0.00044 0.00005 -0.00039 2.25471 A60 2.06550 0.00001 0.00009 -0.00007 0.00002 2.06552 A61 2.08194 0.00003 0.00007 0.00004 0.00012 2.08205 A62 2.13575 -0.00005 -0.00017 0.00003 -0.00014 2.13561 A63 2.12152 -0.00002 -0.00025 0.00024 -0.00001 2.12152 A64 2.09458 -0.00003 -0.00020 -0.00017 -0.00037 2.09421 A65 2.06708 0.00004 0.00045 -0.00007 0.00038 2.06745 A66 1.99576 0.00017 0.00046 0.00000 0.00046 1.99622 A67 2.12728 -0.00007 -0.00017 -0.00003 -0.00020 2.12708 A68 2.16014 -0.00010 -0.00028 0.00002 -0.00026 2.15987 A69 2.11252 0.00002 -0.00009 0.00004 -0.00005 2.11247 A70 2.10289 -0.00014 -0.00080 -0.00013 -0.00092 2.10197 A71 2.06777 0.00011 0.00087 0.00009 0.00097 2.06874 A72 2.11249 -0.00003 -0.00030 0.00000 -0.00029 2.11220 A73 2.07910 -0.00000 -0.00004 -0.00014 -0.00018 2.07892 A74 2.09159 0.00003 0.00033 0.00014 0.00047 2.09207 A75 2.09288 -0.00001 -0.00019 0.00010 -0.00008 2.09279 A76 2.09622 0.00007 0.00033 0.00004 0.00037 2.09659 A77 2.09409 -0.00005 -0.00014 -0.00014 -0.00029 2.09380 A78 2.09270 0.00004 0.00001 0.00012 0.00013 2.09283 A79 2.09691 0.00001 0.00020 0.00005 0.00025 2.09716 A80 2.09357 -0.00005 -0.00021 -0.00017 -0.00038 2.09319 A81 2.08871 -0.00007 0.00011 -0.00019 -0.00008 2.08863 A82 2.09677 -0.00001 -0.00012 0.00002 -0.00011 2.09666 A83 2.09771 0.00007 0.00001 0.00017 0.00018 2.09790 A84 3.14039 0.00009 0.00057 0.00067 0.00123 3.14162 A85 3.14066 0.00006 0.00086 -0.00039 0.00047 3.14112 D1 0.00952 0.00002 0.00041 -0.00054 -0.00013 0.00939 D2 3.11539 0.00001 -0.00019 -0.00064 -0.00083 3.11456 D3 -0.00423 -0.00002 -0.00132 0.00077 -0.00056 -0.00479 D4 -3.13724 0.00000 -0.00764 0.00037 -0.00727 3.13868 D5 -2.77790 -0.00004 0.00129 -0.00024 0.00105 -2.77685 D6 -0.69845 -0.00001 0.00171 -0.00026 0.00145 -0.69700 D7 1.42802 0.00002 0.00186 -0.00036 0.00150 1.42952 D8 -3.13811 -0.00002 -0.00216 0.00025 -0.00191 -3.14002 D9 -0.00398 0.00001 0.00024 0.00017 0.00041 -0.00356 D10 -1.00616 0.00005 -0.00011 0.00058 0.00047 -1.00569 D11 1.08820 -0.00003 -0.00096 0.00049 -0.00047 1.08773 D12 3.13491 0.00003 -0.00076 0.00059 -0.00016 3.13475 D13 2.14465 0.00001 -0.00308 0.00068 -0.00240 2.14225 D14 -2.04418 -0.00007 -0.00393 0.00059 -0.00334 -2.04752 D15 0.00253 -0.00001 -0.00372 0.00069 -0.00303 -0.00050 D16 0.00045 -0.00001 -0.00004 -0.00042 -0.00047 -0.00001 D17 -3.13664 -0.00001 0.00005 -0.00032 -0.00027 -3.13691 D18 3.13366 0.00003 0.00266 -0.00052 0.00214 3.13580 D19 -0.00343 0.00003 0.00276 -0.00041 0.00234 -0.00109 D20 -0.01202 -0.00002 0.00063 0.00015 0.00078 -0.01124 D21 -3.11534 -0.00001 0.00127 0.00025 0.00153 -3.11382 D22 0.00882 0.00001 -0.00171 0.00046 -0.00125 0.00757 D23 -3.13848 -0.00001 0.00297 -0.00002 0.00296 -3.13553 D24 0.00634 -0.00000 -0.00037 0.00013 -0.00024 0.00611 D25 -3.13797 -0.00002 -0.00035 -0.00016 -0.00051 -3.13848 D26 0.00320 0.00000 -0.00017 0.00047 0.00030 0.00350 D27 3.14009 0.00000 -0.00027 0.00036 0.00009 3.14018 D28 -0.00612 0.00000 0.00035 -0.00038 -0.00003 -0.00615 D29 3.13825 0.00001 0.00033 -0.00008 0.00025 3.13850 D30 -0.92268 0.00004 0.00210 -0.00232 -0.00022 -0.92289 D31 1.26590 0.00002 0.00177 -0.00247 -0.00070 1.26520 D32 -2.97671 0.00005 0.00218 -0.00242 -0.00024 -2.97695 D33 -2.98931 -0.00001 0.00135 -0.00187 -0.00052 -2.98983 D34 -0.80074 -0.00004 0.00102 -0.00202 -0.00100 -0.80174 D35 1.23984 -0.00001 0.00143 -0.00197 -0.00054 1.23930 D36 1.16509 -0.00001 0.00167 -0.00212 -0.00045 1.16464 D37 -2.92952 -0.00004 0.00135 -0.00228 -0.00093 -2.93045 D38 -0.88895 -0.00001 0.00175 -0.00222 -0.00047 -0.88942 D39 1.14276 -0.00009 -0.00137 -0.00018 -0.00155 1.14120 D40 -0.94494 -0.00004 -0.00082 0.00009 -0.00073 -0.94568 D41 -3.04041 -0.00005 -0.00059 -0.00000 -0.00059 -3.04101 D42 -3.09308 0.00002 -0.00085 -0.00010 -0.00095 -3.09403 D43 1.10240 0.00007 -0.00030 0.00017 -0.00013 1.10228 D44 -0.99307 0.00006 -0.00006 0.00008 0.00001 -0.99305 D45 -0.97883 -0.00005 -0.00141 0.00000 -0.00141 -0.98024 D46 -3.06653 -0.00001 -0.00086 0.00027 -0.00059 -3.06712 D47 1.12119 -0.00001 -0.00063 0.00018 -0.00045 1.12074 D48 -3.10341 -0.00002 -0.00076 0.00019 -0.00057 -3.10399 D49 0.04622 0.00001 0.00033 0.00050 0.00083 0.04705 D50 1.12602 -0.00006 -0.00056 -0.00016 -0.00071 1.12531 D51 -2.00753 -0.00003 0.00054 0.00015 0.00069 -2.00684 D52 -0.99570 -0.00002 -0.00027 -0.00036 -0.00063 -0.99633 D53 2.15393 0.00002 0.00083 -0.00005 0.00077 2.15470 D54 1.13328 0.00001 -0.00241 -0.00129 -0.00369 1.12959 D55 -0.97626 0.00002 -0.00242 -0.00121 -0.00364 -0.97990 D56 -3.05780 0.00000 -0.00250 -0.00136 -0.00386 -3.06166 D57 -1.08801 -0.00001 -0.00219 -0.00095 -0.00314 -1.09115 D58 3.08563 -0.00000 -0.00221 -0.00088 -0.00308 3.08255 D59 1.00409 -0.00001 -0.00229 -0.00102 -0.00331 1.00078 D60 -3.11628 -0.00003 -0.00274 -0.00107 -0.00380 -3.12009 D61 1.05736 -0.00003 -0.00275 -0.00099 -0.00374 1.05361 D62 -1.02419 -0.00004 -0.00283 -0.00114 -0.00397 -1.02816 D63 1.92513 -0.00002 -0.00200 0.00006 -0.00193 1.92319 D64 -1.25721 -0.00003 -0.00268 -0.00004 -0.00272 -1.25993 D65 -2.15488 -0.00003 -0.00241 -0.00017 -0.00258 -2.15746 D66 0.94597 -0.00005 -0.00309 -0.00028 -0.00337 0.94260 D67 -0.11064 -0.00001 -0.00202 -0.00008 -0.00210 -0.11274 D68 2.99021 -0.00003 -0.00270 -0.00019 -0.00289 2.98732 D69 0.00598 -0.00001 0.00033 0.00007 0.00040 0.00639 D70 -3.13653 0.00002 0.00065 0.00014 0.00079 -3.13574 D71 3.13991 -0.00004 -0.00071 -0.00022 -0.00094 3.13897 D72 -0.00260 -0.00001 -0.00040 -0.00016 -0.00056 -0.00316 D73 3.13633 -0.00001 -0.00042 -0.00020 -0.00062 3.13571 D74 0.00365 -0.00001 -0.00032 -0.00018 -0.00049 0.00316 D75 0.00221 0.00002 0.00060 0.00009 0.00069 0.00290 D76 -3.13047 0.00002 0.00070 0.00011 0.00081 -3.12966 D77 -3.14112 0.00003 0.00030 0.00022 0.00052 -3.14060 D78 0.00114 0.00002 0.00021 0.00017 0.00038 0.00152 D79 0.00137 -0.00000 -0.00000 0.00015 0.00015 0.00152 D80 -3.13956 -0.00001 -0.00009 0.00010 0.00001 -3.13955 D81 -0.00066 -0.00002 -0.00040 -0.00003 -0.00043 -0.00108 D82 -3.14011 -0.00001 -0.00010 -0.00008 -0.00018 -3.14029 D83 3.13194 -0.00001 -0.00050 -0.00005 -0.00055 3.13139 D84 -0.00751 -0.00000 -0.00021 -0.00010 -0.00030 -0.00782 D85 -0.00140 0.00001 0.00199 -0.00086 0.00112 -0.00028 D86 3.13062 -0.00001 0.00902 -0.00042 0.00860 3.13922 D87 -3.13682 0.00002 -0.00309 -0.00034 -0.00343 -3.14025 D88 -0.00479 0.00000 0.00394 0.00010 0.00404 -0.00075 D89 3.09577 -0.00000 0.06892 0.00017 0.06910 -3.11831 D90 -0.04576 -0.00002 0.06936 0.00063 0.06999 0.02423 D91 -0.05227 -0.00002 0.07423 -0.00037 0.07386 0.02158 D92 3.08938 -0.00004 0.07467 0.00008 0.07475 -3.11905 D93 -3.14121 -0.00001 -0.00026 0.00014 -0.00012 -3.14133 D94 0.00039 0.00001 0.00023 -0.00008 0.00015 0.00054 D95 -0.00029 -0.00000 -0.00017 0.00019 0.00002 -0.00027 D96 3.14131 0.00002 0.00033 -0.00003 0.00029 -3.14159 D97 3.14088 0.00002 0.00046 -0.00020 0.00026 3.14114 D98 -0.00072 -0.00000 -0.00004 0.00003 -0.00002 -0.00073 D99 -0.00283 0.00001 0.00016 -0.00015 0.00001 -0.00282 D100 3.13876 -0.00001 -0.00034 0.00008 -0.00026 3.13850 D101 3.13844 -0.00001 0.00404 0.00027 0.00431 -3.14044 D102 -0.00550 -0.00002 0.00861 0.00012 0.00873 0.00322 D103 -0.00321 0.00001 0.00360 -0.00017 0.00343 0.00022 D104 3.13603 -0.00000 0.00817 -0.00033 0.00785 -3.13931 D105 -3.13864 0.00001 -0.00358 -0.00032 -0.00390 3.14065 D106 0.00129 0.00002 -0.00203 -0.00024 -0.00228 -0.00099 D107 0.00301 -0.00000 -0.00315 0.00012 -0.00303 -0.00002 D108 -3.14024 0.00000 -0.00161 0.00019 -0.00141 3.14153 D109 0.00149 -0.00001 -0.00175 0.00012 -0.00163 -0.00014 D110 3.14141 -0.00000 0.00075 -0.00002 0.00072 -3.14105 D111 -3.13780 0.00000 -0.00623 0.00027 -0.00596 3.13942 D112 0.00212 0.00001 -0.00373 0.00013 -0.00361 -0.00148 D113 -0.00109 -0.00000 0.00086 -0.00002 0.00084 -0.00025 D114 3.14062 -0.00001 0.00133 0.00008 0.00141 -3.14116 D115 -3.14101 -0.00001 -0.00070 -0.00009 -0.00079 3.14139 D116 0.00070 -0.00001 -0.00023 0.00001 -0.00022 0.00048 D117 0.00051 0.00000 -0.00062 -0.00002 -0.00064 -0.00013 D118 3.14064 0.00001 0.00034 -0.00005 0.00029 3.14092 D119 -3.13942 0.00000 -0.00312 0.00013 -0.00299 3.14078 D120 0.00071 0.00000 -0.00216 0.00010 -0.00206 -0.00136 D121 -0.00071 0.00000 0.00106 -0.00004 0.00103 0.00032 D122 -3.14083 -0.00000 0.00011 -0.00000 0.00011 -3.14073 D123 3.14077 0.00001 0.00060 -0.00013 0.00046 3.14123 D124 0.00064 0.00000 -0.00036 -0.00010 -0.00046 0.00018 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.267705 0.001800 NO RMS Displacement 0.039884 0.001200 NO Predicted change in Energy=-1.045818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752161 -1.722877 2.544153 2 9 0 -3.579949 -1.157083 1.745539 3 9 0 -7.062165 -1.191131 -1.398980 4 8 0 -0.920093 0.305478 -1.302713 5 7 0 -2.139782 2.076875 0.721378 6 7 0 1.561112 -1.013352 0.212137 7 7 0 -1.826305 2.808238 -0.383031 8 7 0 -3.447570 3.835312 0.799199 9 7 0 8.714011 0.917192 -1.618344 10 6 0 -1.588825 -0.202068 -0.158558 11 6 0 -0.888574 -1.556177 0.227252 12 6 0 -1.450592 0.821006 1.002729 13 6 0 -3.075221 -0.468169 -0.480566 14 6 0 -0.814052 -2.520348 -0.970183 15 6 0 0.483476 -1.375593 0.837364 16 6 0 -3.992618 -0.929548 0.464714 17 6 0 -3.577795 -0.263472 -1.770205 18 6 0 2.668106 -0.971717 1.040462 19 6 0 -5.327453 -1.180103 0.192769 20 6 0 -4.911012 -0.499786 -2.097779 21 6 0 -3.107645 2.708156 1.410043 22 6 0 2.415098 -1.326237 2.342366 23 6 0 -5.759011 -0.954488 -1.103391 24 6 0 3.972294 -0.570017 0.483344 25 6 0 -2.640042 3.848523 -0.292685 26 6 0 5.132612 -0.538253 1.276253 27 6 0 4.075901 -0.206200 -0.869509 28 6 0 6.352894 -0.157602 0.741716 29 6 0 5.292266 0.176388 -1.415758 30 6 0 6.442073 0.203786 -0.612600 31 6 0 7.697148 0.597640 -1.168214 32 1 0 -1.514718 -2.014771 0.994238 33 1 0 -0.393189 1.041329 1.150831 34 1 0 -1.862173 0.428091 1.929556 35 1 0 -0.179229 -2.113604 -1.756231 36 1 0 -1.808481 -2.704070 -1.380641 37 1 0 -0.397481 -3.476356 -0.646410 38 1 0 -1.096327 1.262353 -1.359068 39 1 0 -2.898072 0.082984 -2.536346 40 1 0 -5.997004 -1.535703 0.964399 41 1 0 -5.282257 -0.337050 -3.101247 42 1 0 -3.521649 2.323629 2.329175 43 1 0 3.093896 -1.378664 3.178272 44 1 0 -2.645412 4.633863 -1.033019 45 1 0 5.089790 -0.814289 2.322180 46 1 0 3.189911 -0.226886 -1.489270 47 1 0 7.237436 -0.138904 1.365799 48 1 0 5.356111 0.454489 -2.460344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441293 0.000000 3 F 8.768965 4.692014 0.000000 4 O 4.659295 4.301832 6.322512 0.000000 5 N 5.111160 3.685305 6.277392 2.953376 0.000000 6 N 2.568293 5.366796 8.774293 3.192250 4.848242 7 N 5.978954 4.830098 6.666434 2.816175 1.361205 8 N 7.181648 5.083020 6.569811 4.823474 2.192822 9 N 9.364155 12.913551 15.917942 9.658664 11.163511 10 C 3.885578 2.915856 5.698627 1.419118 2.504281 11 C 2.843911 3.115762 6.394617 2.409885 3.874113 12 C 3.701277 2.999795 6.427026 2.421210 1.459913 13 C 5.037069 2.384302 4.154743 2.432905 2.965968 14 C 3.929318 4.108993 6.402312 2.847299 5.074780 15 C 1.762364 4.169406 7.872227 3.062014 4.337565 16 C 5.240836 1.364765 3.600542 3.753597 3.540827 17 C 6.284271 3.627534 3.624803 2.757831 3.708516 18 C 2.548759 6.290444 10.033803 4.471786 5.701886 19 C 6.541048 2.337818 2.354361 4.885512 4.587873 20 C 7.423948 4.120056 2.365108 4.148254 4.718744 21 C 5.984845 3.908415 6.223607 4.232882 1.345189 22 C 1.721453 6.027056 10.189918 5.203133 5.912334 23 C 7.502690 3.592459 1.357049 5.004235 5.061400 24 C 3.993154 7.679463 11.211075 5.281282 6.664845 25 C 7.113030 5.485789 6.795379 4.065901 2.101742 26 C 4.711609 8.747108 12.501829 6.633113 7.748192 27 C 5.000065 8.145839 11.194058 5.040778 6.810144 28 C 6.088274 10.033345 13.624045 7.569048 8.781734 29 C 6.316697 9.512526 12.429898 6.214729 7.963324 30 C 6.786178 10.385264 13.598847 7.395139 8.884603 31 C 8.209709 11.778877 14.869105 8.623242 10.125408 32 H 2.761553 2.359081 6.097545 3.318601 4.148099 33 H 3.300607 3.916904 7.480686 2.615145 2.075421 34 H 3.440805 2.344653 6.382864 3.368993 2.062825 35 H 4.417403 4.974156 6.953661 2.570314 5.248088 36 H 4.787863 3.912068 5.467223 3.138898 5.233133 37 H 3.817860 4.607446 7.085664 3.873774 5.978698 38 H 5.250108 4.654099 6.450768 0.974599 2.465867 39 H 6.511283 4.509686 4.500738 2.341742 3.894018 40 H 6.934110 2.568207 2.615121 5.857027 5.290364 41 H 8.378857 5.202080 2.606768 4.761936 5.505874 42 H 5.889471 3.529786 6.227996 4.902207 2.134351 43 H 2.450370 6.829497 11.141454 6.247213 6.735611 44 H 8.046602 6.490671 7.319303 4.667373 3.141935 45 H 4.437323 8.695654 12.714522 7.107209 7.949094 46 H 4.944605 7.560441 10.297717 4.148536 6.212882 47 H 6.779107 10.871831 14.602390 8.594400 9.656975 48 H 7.140187 10.006987 12.571720 6.383812 8.303246 6 7 8 9 10 6 N 0.000000 7 N 5.141339 0.000000 8 N 6.995791 2.254118 0.000000 9 N 7.631620 10.779625 12.738289 0.000000 10 C 3.273790 3.027991 4.546721 10.465761 0.000000 11 C 2.509153 4.505542 5.995310 10.086299 1.572518 12 C 3.613899 2.451648 3.621517 10.497544 1.553827 13 C 4.719390 3.507726 4.505151 11.924754 1.543979 14 C 3.051282 5.455568 7.103558 10.149915 2.575544 15 C 1.297470 4.932432 6.527489 8.889830 2.581366 16 C 5.560102 4.402570 4.807582 13.007997 2.587646 17 C 5.558810 3.798338 4.839300 12.349313 2.560699 18 C 1.383217 6.042691 7.782495 6.869512 4.489038 19 C 6.890610 5.338206 5.390371 14.312284 3.880376 20 C 6.891143 4.837230 5.415460 13.706894 3.858256 21 C 6.089491 2.206119 1.326333 12.334108 3.638232 22 C 2.316260 6.520058 7.962024 7.771519 4.852810 23 C 7.437627 5.490283 5.648433 14.602628 4.341578 24 C 2.466556 6.766606 8.634875 5.395625 5.610121 25 C 6.445337 1.323829 1.358118 11.801042 4.186925 26 C 3.756817 7.898022 9.642364 4.829434 6.881091 27 C 2.854052 6.645264 8.701783 4.830614 5.709167 28 C 4.896319 8.772717 10.582806 3.507127 7.992708 29 C 4.241112 7.659452 9.730287 3.506875 7.005226 30 C 5.097587 8.671905 10.629496 2.584990 8.053955 31 C 6.492427 9.808130 11.771066 1.157039 9.374873 32 H 3.327950 5.025472 6.164205 10.956682 2.149493 33 H 2.986997 2.743815 4.154423 9.519707 2.165659 34 H 4.092209 3.318801 3.924327 11.166131 2.198191 35 H 2.848475 5.368712 7.252715 9.396512 2.862427 36 H 4.092630 5.601882 7.085325 11.130717 2.793161 37 H 3.261836 6.450351 8.053156 10.162047 3.518275 38 H 3.835296 1.968573 4.099583 9.819831 1.956606 39 H 5.351676 3.634895 5.050522 11.678147 2.729333 40 H 7.613401 6.170910 5.947664 15.136090 4.740428 41 H 7.633321 5.406028 5.999012 14.130380 4.724307 42 H 6.438303 3.234980 2.152092 12.933381 4.037793 43 H 3.358696 7.377086 8.696914 7.737194 5.869130 44 H 7.150965 2.103884 2.153640 11.966316 5.026658 45 H 4.116245 8.262762 9.839958 5.626787 7.150718 46 H 2.483204 5.966419 8.111393 5.642806 4.960617 47 H 5.858007 9.689966 11.414236 3.492953 8.957150 48 H 4.868134 7.838524 9.977945 3.492642 7.345844 11 12 13 14 15 11 C 0.000000 12 C 2.562856 0.000000 13 C 2.542871 2.549815 0.000000 14 C 1.539165 3.932202 3.092579 0.000000 15 C 1.512404 2.931384 3.901881 2.502252 0.000000 16 C 3.175554 3.133017 1.395722 3.833125 4.513672 17 C 3.590659 3.659269 1.399161 3.656746 4.952792 18 C 3.694979 4.492099 5.962624 4.308871 2.230913 19 C 4.454915 4.437400 2.456171 4.849690 5.849838 20 C 4.764634 4.830336 2.446734 4.705233 6.203434 21 C 4.950536 2.544222 3.696551 6.185733 5.468191 22 C 3.929481 4.620480 6.232882 4.777687 2.449210 23 C 5.084663 5.113766 2.797705 5.188668 6.550763 24 C 4.966501 5.622490 7.113856 5.368952 3.598074 25 C 5.705152 3.501249 4.342638 6.660012 6.190700 26 C 6.196068 6.727628 8.394036 6.658678 4.744284 27 C 5.260355 5.924740 7.166481 5.410828 4.145650 28 C 7.393210 7.868939 9.512086 7.738107 5.995226 29 C 6.626013 7.192408 8.444221 6.690145 5.532601 30 C 7.585592 8.079876 9.541899 7.758874 6.332591 31 C 8.961076 9.404469 10.846785 9.066510 7.742937 32 H 1.091160 2.836515 2.646166 2.146041 2.103790 33 H 2.800971 1.090219 3.483293 4.166697 2.590041 34 H 2.789813 1.087562 2.843142 4.266185 3.154081 35 H 2.179013 4.223761 3.566728 1.089180 2.776791 36 H 2.179267 4.270211 2.722870 1.091383 3.455063 37 H 2.165997 4.721867 4.030755 1.091931 2.718616 38 H 3.240939 2.428656 2.771731 3.813100 3.778736 39 H 3.789777 3.894217 2.135740 3.684202 4.994420 40 H 5.161382 5.121076 3.429923 5.619175 6.483702 41 H 5.645319 5.732832 3.428727 5.410459 7.059383 42 H 5.138488 2.882119 3.985985 6.456078 5.652501 43 H 4.959849 5.497628 7.230083 5.812503 3.506303 44 H 6.556780 4.484388 5.149822 7.385158 7.028643 45 H 6.378084 6.869624 8.639594 6.971775 4.872153 46 H 4.620336 5.370512 6.350400 4.643397 3.749339 47 H 8.326884 8.748433 10.481811 8.715191 6.886554 48 H 7.089573 7.645810 8.709660 7.010075 6.161708 16 17 18 19 20 16 C 0.000000 17 C 2.368669 0.000000 18 C 6.685694 6.885690 0.000000 19 C 1.385105 2.784741 8.043069 0.000000 20 C 2.755814 1.393060 8.216708 2.425461 0.000000 21 C 3.861310 4.377852 6.858379 4.639813 5.084077 22 C 6.688928 7.345575 1.372826 8.036741 8.606381 23 C 2.362143 2.383244 8.695557 1.384621 1.383714 24 C 7.973044 7.885194 1.473991 9.324265 9.250959 25 C 5.023253 4.468887 7.293040 5.722318 5.227184 26 C 9.169598 9.231879 2.513420 10.535600 10.595280 27 C 8.210017 7.706724 2.493169 9.513148 9.075210 28 C 10.377970 10.244000 3.785459 11.737860 11.621334 29 C 9.537732 8.888031 3.773245 10.826165 10.248378 30 C 10.551200 10.097332 4.284536 11.877941 11.471412 31 C 11.901655 11.323791 5.712478 13.215630 12.689923 32 H 2.756464 3.868524 4.311161 3.984466 4.836379 33 H 4.160649 4.514052 3.665523 5.495416 5.774013 34 H 2.920230 4.136406 4.824249 4.196532 5.135738 35 H 4.569083 3.869552 4.151229 5.583389 5.011072 36 H 3.365222 3.039531 5.376115 4.145028 3.872836 37 H 4.543769 4.658319 4.303088 5.502874 5.598072 38 H 4.064370 2.941914 4.991970 5.126033 4.266456 39 H 3.351061 1.081216 6.699872 3.865921 2.141002 40 H 2.152830 3.866420 8.683778 1.081741 3.410196 41 H 3.838006 2.163857 8.986924 3.400488 1.082245 42 H 3.779046 4.847799 7.129737 4.483447 5.431383 43 H 7.601565 8.381082 2.217462 8.937101 9.627445 44 H 5.916900 5.039511 7.997207 6.519057 5.711480 45 H 9.271116 9.600940 2.744475 10.638945 10.938509 46 H 7.476664 6.773633 2.688233 8.734034 8.128327 47 H 11.293856 11.261406 4.655986 12.662406 12.637697 48 H 9.892939 8.989240 4.638434 11.128766 10.317747 21 22 23 24 25 21 C 0.000000 22 C 6.902626 0.000000 23 C 5.173206 8.878485 0.000000 24 C 7.856890 2.540214 9.867312 0.000000 25 C 2.101992 7.699095 5.783955 7.990538 0.000000 26 C 8.857703 3.023640 11.156317 1.405721 9.061982 27 C 8.080419 3.785352 9.866110 1.404745 7.866219 28 C 9.907625 4.408404 12.277529 2.429836 9.899087 29 C 9.217022 4.965830 11.113379 2.430234 8.812910 30 C 10.077701 5.223918 12.265762 2.810636 9.791387 31 C 11.306867 6.627634 13.545536 4.238586 10.871628 32 H 5.001635 4.211291 4.851626 5.696983 6.107433 33 H 3.195900 3.861553 6.152792 4.701001 3.874587 34 H 2.649489 4.641457 5.127928 6.093336 4.152444 35 H 6.469179 4.914160 5.736177 4.963214 6.613964 36 H 6.226390 5.796362 4.329503 6.437855 6.694148 37 H 7.058483 4.633184 5.942614 5.368247 7.668641 38 H 3.715336 5.721145 5.169176 5.695873 3.195076 39 H 4.744411 7.349660 3.363731 7.533052 4.390886 40 H 5.153382 8.526789 2.161066 10.027505 6.468334 41 H 5.861224 9.479487 2.144750 9.927249 5.691075 42 H 1.078918 6.968978 5.247318 8.242539 3.158588 43 H 7.634648 1.078080 9.843096 2.947563 8.499946 44 H 3.144926 8.516147 6.397587 8.554165 1.079297 45 H 8.968699 2.723321 11.377640 2.165591 9.398385 46 H 7.528592 4.060830 8.986741 2.149668 7.213122 47 H 10.729791 5.061461 13.254046 3.409654 10.780293 48 H 9.575702 5.906484 11.285942 3.410258 8.953026 26 27 28 29 30 26 C 0.000000 27 C 2.414786 0.000000 28 C 1.385538 2.789822 0.000000 29 C 2.789825 1.387194 2.427174 0.000000 30 C 2.415176 2.415131 1.404537 1.402808 0.000000 31 C 3.720554 3.721400 2.454637 2.454015 1.427951 32 H 6.815176 6.164373 8.087779 7.546143 8.415131 33 H 5.748503 5.060718 6.863997 6.297610 7.108584 34 H 7.091378 6.595287 8.321138 7.901929 8.687541 35 H 6.316117 4.746640 7.261840 5.941148 7.107729 36 H 7.741358 6.412999 8.808913 7.662824 8.781637 37 H 6.550650 5.545704 7.649091 6.804973 7.766858 38 H 6.999055 5.398912 7.868955 6.480482 7.648872 39 H 8.911439 7.176230 9.817533 8.267169 9.536965 40 H 11.178574 10.324447 12.428546 11.663791 12.658727 41 H 11.299224 9.621480 12.254685 10.720309 11.997740 42 H 9.175796 8.622898 10.304520 9.814288 10.602995 43 H 2.912100 4.327070 4.248396 5.325047 5.299541 44 H 9.621911 8.284262 10.347818 9.111657 10.118532 45 H 1.082586 3.403619 2.127096 3.872288 3.387931 46 H 3.393988 1.081439 3.871249 2.141946 3.395672 47 H 2.144244 3.872523 1.082702 3.408835 2.159653 48 H 3.872679 2.146207 3.409020 1.082855 2.157851 31 32 33 34 35 31 C 0.000000 32 H 9.816280 0.000000 33 H 8.427834 3.259155 0.000000 34 H 10.050152 2.638773 1.772114 0.000000 35 H 8.350684 3.059146 4.295391 4.783047 0.000000 36 H 10.064959 2.490277 4.737026 4.557491 1.773184 37 H 9.077045 2.464990 4.862054 4.901595 1.770996 38 H 8.820628 4.056185 2.615883 3.478155 3.520779 39 H 10.695576 4.333505 4.559401 4.597442 3.581297 40 H 14.022447 4.507914 6.170786 4.678125 6.448435 41 H 13.155805 5.812236 6.624430 6.131182 5.568313 42 H 11.877381 4.963017 3.580510 2.550807 6.895748 43 H 6.632318 5.139451 4.703897 5.420911 5.966808 44 H 11.103059 7.042199 4.769487 5.203732 7.220346 45 H 4.579816 6.842814 5.905797 7.073009 6.788535 46 H 4.593268 5.612297 4.627862 6.135220 3.870668 47 H 2.678629 8.958634 7.724351 9.134670 8.285736 48 H 2.677787 8.077107 6.814647 8.448405 6.142545 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.029905 4.842688 0.000000 39 H 3.207886 4.742754 2.454217 0.000000 40 H 4.940448 6.141295 6.102807 4.947600 0.000000 41 H 4.542069 6.304165 4.807836 2.485936 4.298501 42 H 6.478845 7.228717 4.540003 5.392832 4.783769 43 H 6.824492 5.587327 6.717171 8.408149 9.357904 44 H 7.393683 8.424862 3.724655 4.799409 7.299754 45 H 8.054086 6.783013 7.492133 9.392354 11.192900 46 H 5.579620 4.913130 4.539451 6.185137 9.598589 47 H 9.795490 8.572020 8.879190 10.862988 13.314000 48 H 7.904026 7.200396 6.595408 8.262889 12.024265 41 42 43 44 45 41 H 0.000000 42 H 6.298288 0.000000 43 H 10.520326 7.628458 0.000000 44 H 5.995039 4.172448 9.317999 0.000000 45 H 11.714122 9.165340 2.243882 10.038579 0.000000 46 H 8.624861 8.132077 4.808509 7.608287 4.299039 47 H 13.294227 11.079263 4.689455 11.234069 2.446057 48 H 10.687009 10.259035 6.346026 9.139409 4.955124 46 47 48 46 H 0.000000 47 H 4.953950 0.000000 48 H 2.469753 4.304749 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699444 0.0615844 0.0586939 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9320722355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.21D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000058 0.001594 -0.000489 Rot= 0.999999 0.001383 0.000111 -0.000199 Ang= 0.16 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3405 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 593. Error on total polarization charges = 0.02220 SCF Done: E(RB3LYP) = -1795.82532024 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001972 -0.000009929 -0.000006671 2 9 0.000018374 0.000000867 -0.000014717 3 9 -0.000010257 -0.000006155 -0.000004569 4 8 -0.000028119 -0.000031175 -0.000047910 5 7 0.000047967 -0.000070082 0.000079863 6 7 0.000019933 0.000006389 -0.000014853 7 7 0.000008008 -0.000001767 0.000023781 8 7 -0.000051547 0.000070845 -0.000007266 9 7 0.000034209 0.000000094 -0.000002347 10 6 0.000004991 -0.000009364 0.000025463 11 6 -0.000009678 0.000040430 -0.000027338 12 6 -0.000029585 -0.000019354 -0.000010524 13 6 0.000008583 0.000019353 -0.000000347 14 6 -0.000003099 0.000001089 0.000009260 15 6 -0.000005817 -0.000008923 0.000045917 16 6 0.000012134 -0.000004420 0.000021303 17 6 0.000012800 -0.000002655 0.000005526 18 6 -0.000018831 -0.000005216 -0.000017120 19 6 0.000009744 -0.000003328 0.000007299 20 6 -0.000006504 0.000000613 -0.000003132 21 6 0.000023241 0.000002745 -0.000074812 22 6 -0.000026706 0.000008119 0.000011576 23 6 0.000014051 0.000015372 -0.000005842 24 6 -0.000016143 0.000017601 -0.000002273 25 6 -0.000033065 -0.000004161 0.000027336 26 6 0.000030173 -0.000011901 -0.000003096 27 6 0.000012465 -0.000007538 -0.000011890 28 6 -0.000007730 -0.000003294 0.000014124 29 6 0.000010679 0.000006175 -0.000005706 30 6 0.000010447 -0.000007133 0.000004799 31 6 -0.000064693 0.000006501 -0.000005756 32 1 -0.000022797 0.000001477 -0.000003819 33 1 -0.000002891 -0.000017005 -0.000007186 34 1 -0.000000867 0.000006013 0.000023701 35 1 0.000004681 0.000007212 -0.000012206 36 1 0.000005455 0.000001116 0.000004502 37 1 0.000004577 0.000005490 -0.000002137 38 1 -0.000008342 -0.000013423 -0.000004394 39 1 0.000007070 0.000003217 -0.000001987 40 1 0.000002221 -0.000001432 -0.000000734 41 1 0.000003105 0.000003133 -0.000001860 42 1 0.000009646 0.000008759 -0.000002673 43 1 -0.000015726 -0.000026744 0.000004186 44 1 -0.000002933 0.000002131 0.000010785 45 1 0.000012369 0.000028419 -0.000018450 46 1 0.000033302 0.000006233 0.000005090 47 1 0.000007147 0.000001012 -0.000002101 48 1 -0.000000073 -0.000005406 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079863 RMS 0.000020426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073057 RMS 0.000018406 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 DE= 4.11D-06 DEPred=-1.05D-05 R=-3.93D-01 Trust test=-3.93D-01 RLast= 1.46D-01 DXMaxT set to 9.36D-02 ITU= -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00000 0.00169 0.00243 0.00441 0.00641 Eigenvalues --- 0.00783 0.00857 0.01208 0.01459 0.01530 Eigenvalues --- 0.01549 0.01700 0.01810 0.01966 0.02049 Eigenvalues --- 0.02082 0.02109 0.02120 0.02125 0.02146 Eigenvalues --- 0.02151 0.02160 0.02167 0.02197 0.02205 Eigenvalues --- 0.02225 0.02238 0.02277 0.02284 0.02297 Eigenvalues --- 0.02429 0.02471 0.02494 0.02849 0.02980 Eigenvalues --- 0.04033 0.04738 0.04918 0.05175 0.05399 Eigenvalues --- 0.05496 0.05622 0.05783 0.06053 0.07777 Eigenvalues --- 0.07926 0.08126 0.08840 0.09543 0.12571 Eigenvalues --- 0.13658 0.14803 0.15575 0.15881 0.15974 Eigenvalues --- 0.15976 0.16000 0.16009 0.16017 0.16025 Eigenvalues --- 0.16033 0.16088 0.16099 0.16499 0.17553 Eigenvalues --- 0.17676 0.18724 0.19902 0.19987 0.21845 Eigenvalues --- 0.22150 0.22567 0.22929 0.23610 0.23725 Eigenvalues --- 0.24071 0.24349 0.24856 0.24943 0.25021 Eigenvalues --- 0.25043 0.25307 0.26239 0.26556 0.26912 Eigenvalues --- 0.27535 0.28563 0.28813 0.30314 0.31100 Eigenvalues --- 0.31570 0.32184 0.33433 0.33909 0.34586 Eigenvalues --- 0.34725 0.34943 0.35062 0.35165 0.35206 Eigenvalues --- 0.35580 0.35624 0.35676 0.35735 0.35768 Eigenvalues --- 0.35788 0.35913 0.36291 0.36372 0.36515 Eigenvalues --- 0.37631 0.40168 0.40308 0.41119 0.42113 Eigenvalues --- 0.42535 0.42831 0.43593 0.44439 0.45228 Eigenvalues --- 0.45849 0.46401 0.46613 0.47118 0.47533 Eigenvalues --- 0.47925 0.48084 0.48384 0.49238 0.51208 Eigenvalues --- 0.51817 0.52933 0.54268 0.55572 0.59482 Eigenvalues --- 0.63144 0.68254 1.30764 Eigenvalue 1 is 1.61D-07 Eigenvector: D92 D91 D90 D89 D7 1 -0.50549 -0.48734 -0.46998 -0.45183 0.07400 D6 D102 D5 D86 D13 1 0.07365 -0.07178 0.06646 -0.06607 -0.06497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.11651389D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24320 0.38803 0.00000 0.00000 0.00000 En-DIIS coefs: 0.36877 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10876260 RMS(Int)= 0.01047417 Iteration 2 RMS(Cart)= 0.04122991 RMS(Int)= 0.00076864 Iteration 3 RMS(Cart)= 0.00136235 RMS(Int)= 0.00002472 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002472 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33039 -0.00002 0.00019 0.00264 0.00280 3.33318 R2 3.25308 -0.00001 -0.00032 -0.00060 -0.00090 3.25218 R3 2.57903 -0.00001 0.00012 0.00004 0.00015 2.57918 R4 2.56445 0.00001 -0.00033 -0.00161 -0.00194 2.56251 R5 2.68174 0.00001 0.00004 -0.00157 -0.00152 2.68022 R6 1.84173 -0.00001 -0.00007 -0.00026 -0.00032 1.84140 R7 2.57230 -0.00001 -0.00025 -0.00210 -0.00235 2.56996 R8 2.75884 0.00000 0.00003 0.00025 0.00028 2.75912 R9 2.54204 0.00001 -0.00004 0.00061 0.00056 2.54260 R10 2.45186 0.00004 -0.00045 -0.00022 -0.00071 2.45115 R11 2.61390 0.00001 0.00037 0.00025 0.00063 2.61453 R12 2.50167 0.00004 -0.00002 0.00019 0.00017 2.50184 R13 2.50641 0.00004 -0.00027 -0.00087 -0.00113 2.50527 R14 2.56647 -0.00003 -0.00004 -0.00027 -0.00031 2.56617 R15 2.18649 0.00003 -0.00006 0.00032 0.00026 2.18675 R16 2.97163 -0.00005 0.00015 -0.00102 -0.00087 2.97076 R17 2.93631 0.00002 0.00013 -0.00005 0.00009 2.93639 R18 2.91770 -0.00007 0.00062 -0.00498 -0.00436 2.91334 R19 2.90860 -0.00001 0.00018 -0.00195 -0.00177 2.90683 R20 2.85803 0.00001 0.00004 -0.00031 -0.00027 2.85776 R21 2.06199 0.00001 -0.00017 -0.00001 -0.00018 2.06181 R22 2.06021 -0.00001 -0.00004 -0.00001 -0.00005 2.06017 R23 2.05519 0.00002 -0.00006 0.00074 0.00068 2.05587 R24 2.63753 -0.00003 -0.00003 -0.00221 -0.00224 2.63529 R25 2.64403 -0.00002 0.00018 -0.00028 -0.00010 2.64393 R26 2.05825 0.00001 0.00005 0.00006 0.00011 2.05836 R27 2.06242 -0.00001 -0.00006 0.00029 0.00023 2.06265 R28 2.06345 -0.00000 -0.00007 0.00050 0.00043 2.06388 R29 2.61747 -0.00001 -0.00004 -0.00016 -0.00021 2.61726 R30 2.63250 -0.00000 -0.00013 -0.00011 -0.00024 2.63226 R31 2.04320 0.00001 -0.00005 0.00015 0.00011 2.04331 R32 2.59426 0.00004 0.00012 0.00045 0.00060 2.59487 R33 2.78544 0.00007 0.00031 -0.00086 -0.00055 2.78489 R34 2.61655 0.00002 -0.00002 0.00034 0.00032 2.61688 R35 2.04419 -0.00000 0.00002 -0.00003 -0.00001 2.04419 R36 2.61484 0.00000 0.00003 0.00089 0.00092 2.61576 R37 2.04515 0.00000 0.00004 -0.00008 -0.00004 2.04510 R38 2.03886 -0.00001 -0.00005 -0.00003 -0.00008 2.03878 R39 2.03728 -0.00000 -0.00011 0.00062 0.00051 2.03779 R40 2.65643 0.00004 0.00044 -0.00078 -0.00033 2.65609 R41 2.65458 0.00002 0.00042 -0.00176 -0.00134 2.65324 R42 2.03958 -0.00000 -0.00002 -0.00007 -0.00009 2.03949 R43 2.61829 -0.00001 -0.00025 0.00161 0.00137 2.61965 R44 2.04579 -0.00002 -0.00003 -0.00137 -0.00140 2.04439 R45 2.62142 -0.00001 -0.00020 0.00061 0.00040 2.62182 R46 2.04362 -0.00003 -0.00025 0.00022 -0.00003 2.04359 R47 2.65419 -0.00001 0.00020 -0.00098 -0.00079 2.65341 R48 2.04601 0.00000 0.00002 -0.00046 -0.00044 2.04557 R49 2.65092 -0.00002 -0.00005 -0.00026 -0.00032 2.65060 R50 2.04630 -0.00000 0.00006 -0.00092 -0.00087 2.04543 R51 2.69844 -0.00002 -0.00025 -0.00023 -0.00048 2.69796 A1 1.55914 -0.00000 -0.00002 0.00003 0.00005 1.55920 A2 1.88868 -0.00000 0.00017 0.00072 0.00089 1.88957 A3 2.10580 0.00001 0.00033 0.00269 0.00303 2.10882 A4 1.90595 -0.00006 0.00005 -0.00110 -0.00108 1.90487 A5 2.27142 0.00005 -0.00039 -0.00154 -0.00193 2.26949 A6 1.96551 -0.00001 0.00034 -0.00038 -0.00003 1.96548 A7 1.79803 0.00003 0.00025 0.00067 0.00090 1.79893 A8 1.79892 -0.00005 0.00045 -0.00131 -0.00087 1.79805 A9 1.87124 0.00000 -0.00024 0.00399 0.00375 1.87498 A10 1.90197 0.00006 0.00028 0.00862 0.00890 1.91087 A11 1.92532 -0.00003 0.00000 0.00014 0.00016 1.92548 A12 1.92196 -0.00003 -0.00018 -0.00244 -0.00266 1.91930 A13 1.90864 0.00001 0.00043 -0.00576 -0.00535 1.90329 A14 1.93370 -0.00000 -0.00030 -0.00424 -0.00457 1.92914 A15 1.94992 0.00001 0.00025 -0.00220 -0.00195 1.94797 A16 1.98246 0.00002 0.00030 0.00032 0.00062 1.98308 A17 1.85337 -0.00002 -0.00004 -0.00356 -0.00360 1.84977 A18 1.92273 -0.00002 -0.00002 -0.00244 -0.00246 1.92027 A19 1.88742 0.00001 -0.00021 0.00299 0.00278 1.89019 A20 1.86210 -0.00000 -0.00034 0.00546 0.00512 1.86722 A21 1.96099 0.00003 0.00019 0.00015 0.00034 1.96133 A22 1.88620 0.00000 0.00014 0.00149 0.00163 1.88783 A23 1.87168 -0.00002 -0.00050 -0.00002 -0.00052 1.87117 A24 1.89745 -0.00002 0.00046 -0.00085 -0.00039 1.89706 A25 1.94483 0.00000 -0.00025 -0.00156 -0.00180 1.94302 A26 1.90106 0.00000 -0.00005 0.00092 0.00087 1.90194 A27 2.15137 -0.00004 0.00036 -0.00070 -0.00034 2.15102 A28 2.10926 0.00000 -0.00013 0.00024 0.00010 2.10936 A29 2.02252 0.00003 -0.00022 0.00040 0.00017 2.02269 A30 1.93451 0.00000 0.00034 -0.00031 0.00003 1.93453 A31 1.93256 -0.00000 -0.00004 -0.00020 -0.00024 1.93232 A32 1.91372 -0.00000 -0.00009 -0.00033 -0.00041 1.91330 A33 1.89918 0.00000 -0.00010 0.00065 0.00054 1.89972 A34 1.89504 0.00000 -0.00003 -0.00010 -0.00013 1.89491 A35 1.88782 0.00000 -0.00009 0.00032 0.00023 1.88805 A36 1.97695 0.00001 -0.00012 -0.00033 -0.00047 1.97647 A37 2.10072 -0.00004 -0.00036 0.00062 0.00028 2.10099 A38 2.20487 0.00002 0.00048 -0.00014 0.00035 2.20522 A39 2.08516 -0.00002 0.00026 -0.00234 -0.00208 2.08308 A40 2.03253 0.00003 -0.00042 0.00222 0.00180 2.03433 A41 2.16550 -0.00001 0.00015 0.00012 0.00028 2.16578 A42 2.13612 -0.00001 0.00013 -0.00047 -0.00034 2.13578 A43 2.06484 0.00000 0.00004 0.00103 0.00107 2.06591 A44 2.08219 0.00001 -0.00017 -0.00056 -0.00073 2.08146 A45 1.99614 -0.00003 -0.00051 0.00085 0.00037 1.99651 A46 2.08285 0.00001 0.00020 0.00011 0.00022 2.08308 A47 2.20419 0.00002 0.00030 -0.00098 -0.00077 2.20342 A48 2.04281 -0.00001 -0.00002 0.00096 0.00094 2.04375 A49 2.11286 0.00000 -0.00015 0.00087 0.00072 2.11358 A50 2.12751 0.00000 0.00017 -0.00183 -0.00166 2.12585 A51 2.06380 -0.00001 -0.00001 0.00095 0.00093 2.06473 A52 2.11861 0.00000 -0.00002 0.00017 0.00015 2.11875 A53 2.10078 0.00001 0.00003 -0.00112 -0.00109 2.09969 A54 1.92563 0.00007 -0.00026 0.00146 0.00118 1.92681 A55 2.14714 -0.00003 0.00004 -0.00312 -0.00308 2.14406 A56 2.21040 -0.00004 0.00022 0.00163 0.00185 2.21225 A57 1.92698 0.00002 0.00029 -0.00025 -0.00003 1.92695 A58 2.10150 -0.00003 -0.00068 -0.00242 -0.00332 2.09818 A59 2.25471 0.00001 0.00036 0.00261 0.00275 2.25745 A60 2.06552 -0.00000 0.00011 0.00065 0.00076 2.06628 A61 2.08205 -0.00000 -0.00008 0.00131 0.00123 2.08328 A62 2.13561 0.00001 -0.00003 -0.00196 -0.00199 2.13362 A63 2.12152 0.00003 0.00025 -0.00029 -0.00007 2.12145 A64 2.09421 0.00002 0.00015 0.00122 0.00135 2.09556 A65 2.06745 -0.00004 -0.00040 -0.00092 -0.00132 2.06614 A66 1.99622 0.00002 -0.00049 0.00033 -0.00017 1.99605 A67 2.12708 -0.00000 0.00026 -0.00090 -0.00064 2.12644 A68 2.15987 -0.00002 0.00023 0.00059 0.00081 2.16069 A69 2.11247 0.00002 0.00007 0.00106 0.00109 2.11357 A70 2.10197 0.00001 0.00099 -0.00273 -0.00180 2.10017 A71 2.06874 -0.00002 -0.00106 0.00170 0.00058 2.06933 A72 2.11220 0.00002 0.00032 0.00060 0.00091 2.11311 A73 2.07892 0.00000 0.00009 -0.00013 -0.00004 2.07888 A74 2.09207 -0.00003 -0.00042 -0.00046 -0.00089 2.09118 A75 2.09279 -0.00000 0.00009 -0.00069 -0.00060 2.09219 A76 2.09659 0.00001 -0.00037 0.00173 0.00135 2.09794 A77 2.09380 -0.00000 0.00028 -0.00104 -0.00077 2.09303 A78 2.09283 0.00000 -0.00012 0.00026 0.00013 2.09296 A79 2.09716 -0.00000 -0.00018 0.00023 0.00004 2.09721 A80 2.09319 0.00000 0.00031 -0.00049 -0.00018 2.09301 A81 2.08863 0.00000 0.00004 -0.00031 -0.00027 2.08836 A82 2.09666 0.00001 0.00013 -0.00182 -0.00169 2.09497 A83 2.09790 -0.00002 -0.00018 0.00213 0.00195 2.09985 A84 3.14162 -0.00003 -0.00092 0.01912 0.01820 3.15983 A85 3.14112 0.00002 -0.00034 0.02606 0.02571 3.16684 D1 0.00939 0.00001 0.00075 0.00534 0.00608 0.01547 D2 3.11456 0.00000 0.00082 0.00971 0.01053 3.12509 D3 -0.00479 -0.00001 -0.00008 -0.00267 -0.00274 -0.00753 D4 3.13868 0.00001 0.00542 0.02413 0.02946 -3.11505 D5 -2.77685 -0.00000 0.00031 0.03357 0.03386 -2.74299 D6 -0.69700 -0.00001 0.00012 0.03763 0.03776 -0.65925 D7 1.42952 -0.00000 -0.00007 0.03805 0.03799 1.46751 D8 -3.14002 -0.00001 0.00135 0.00491 0.00624 -3.13378 D9 -0.00356 -0.00000 -0.00007 0.01283 0.01275 0.00919 D10 -1.00569 0.00000 -0.00045 -0.02525 -0.02569 -1.03138 D11 1.08773 -0.00000 0.00034 -0.02522 -0.02489 1.06285 D12 3.13475 -0.00001 0.00009 -0.02338 -0.02329 3.11146 D13 2.14225 -0.00000 0.00130 -0.03503 -0.03373 2.10852 D14 -2.04752 -0.00001 0.00208 -0.03501 -0.03293 -2.08044 D15 -0.00050 -0.00002 0.00184 -0.03317 -0.03133 -0.03183 D16 -0.00001 0.00000 0.00035 -0.01155 -0.01119 -0.01121 D17 -3.13691 0.00000 0.00011 -0.00429 -0.00419 -3.14110 D18 3.13580 0.00001 -0.00124 -0.00262 -0.00387 3.13193 D19 -0.00109 0.00001 -0.00148 0.00463 0.00313 0.00204 D20 -0.01124 -0.00000 -0.00120 -0.00644 -0.00763 -0.01887 D21 -3.11382 0.00000 -0.00126 -0.01115 -0.01240 -3.12622 D22 0.00757 -0.00000 0.00116 0.00441 0.00557 0.01314 D23 -3.13553 -0.00001 -0.00198 -0.01007 -0.01207 3.13559 D24 0.00611 0.00000 -0.00024 -0.01031 -0.01056 -0.00445 D25 -3.13848 -0.00000 0.00041 -0.00490 -0.00450 3.14021 D26 0.00350 -0.00000 -0.00046 0.00487 0.00441 0.00790 D27 3.14018 -0.00000 -0.00021 -0.00272 -0.00295 3.13723 D28 -0.00615 -0.00000 0.00044 0.00371 0.00415 -0.00200 D29 3.13850 0.00000 -0.00021 -0.00182 -0.00204 3.13646 D30 -0.92289 0.00003 0.00025 0.01181 0.01205 -0.91084 D31 1.26520 0.00003 0.00067 0.00697 0.00763 1.27283 D32 -2.97695 0.00003 0.00039 0.01154 0.01192 -2.96503 D33 -2.98983 -0.00001 0.00015 0.00049 0.00064 -2.98919 D34 -0.80174 -0.00001 0.00057 -0.00435 -0.00378 -0.80551 D35 1.23930 -0.00002 0.00029 0.00022 0.00051 1.23981 D36 1.16464 0.00000 0.00035 0.01108 0.01143 1.17607 D37 -2.93045 0.00000 0.00077 0.00624 0.00701 -2.92344 D38 -0.88942 0.00000 0.00049 0.01081 0.01130 -0.87812 D39 1.14120 -0.00000 0.00117 -0.01077 -0.00960 1.13160 D40 -0.94568 -0.00001 0.00057 -0.01216 -0.01159 -0.95727 D41 -3.04101 -0.00000 0.00048 -0.01179 -0.01131 -3.05231 D42 -3.09403 0.00001 0.00094 -0.00226 -0.00132 -3.09535 D43 1.10228 0.00000 0.00034 -0.00365 -0.00331 1.09896 D44 -0.99305 0.00001 0.00025 -0.00328 -0.00303 -0.99608 D45 -0.98024 0.00000 0.00117 -0.01390 -0.01272 -0.99296 D46 -3.06712 -0.00001 0.00057 -0.01529 -0.01471 -3.08183 D47 1.12074 0.00000 0.00049 -0.01492 -0.01443 1.10631 D48 -3.10399 -0.00002 0.00074 -0.00944 -0.00871 -3.11269 D49 0.04705 -0.00002 -0.00048 -0.00103 -0.00152 0.04553 D50 1.12531 -0.00001 0.00077 -0.01092 -0.01014 1.11517 D51 -2.00684 -0.00001 -0.00045 -0.00251 -0.00295 -2.00979 D52 -0.99633 0.00002 0.00089 -0.00132 -0.00043 -0.99677 D53 2.15470 0.00002 -0.00033 0.00709 0.00676 2.16146 D54 1.12959 0.00001 0.00231 0.00490 0.00722 1.13681 D55 -0.97990 0.00001 0.00224 0.00443 0.00668 -0.97322 D56 -3.06166 0.00001 0.00244 0.00437 0.00681 -3.05485 D57 -1.09115 -0.00001 0.00173 0.00806 0.00979 -1.08136 D58 3.08255 -0.00001 0.00167 0.00759 0.00926 3.09180 D59 1.00078 -0.00001 0.00186 0.00753 0.00939 1.01016 D60 -3.12009 -0.00001 0.00227 0.00115 0.00342 -3.11666 D61 1.05361 -0.00001 0.00220 0.00068 0.00289 1.05650 D62 -1.02816 -0.00001 0.00240 0.00062 0.00302 -1.02514 D63 1.92319 -0.00002 0.00217 0.01065 0.01282 1.93601 D64 -1.25993 -0.00002 0.00224 0.01564 0.01788 -1.24205 D65 -2.15746 -0.00001 0.00273 0.00598 0.00870 -2.14876 D66 0.94260 -0.00001 0.00279 0.01097 0.01377 0.95637 D67 -0.11274 -0.00000 0.00228 0.01134 0.01361 -0.09913 D68 2.98732 -0.00001 0.00234 0.01633 0.01867 3.00599 D69 0.00639 -0.00000 -0.00041 0.00511 0.00471 0.01110 D70 -3.13574 0.00000 -0.00073 0.00583 0.00509 -3.13065 D71 3.13897 -0.00001 0.00076 -0.00291 -0.00215 3.13682 D72 -0.00316 -0.00000 0.00043 -0.00220 -0.00177 -0.00493 D73 3.13571 -0.00000 0.00061 -0.00349 -0.00288 3.13283 D74 0.00316 -0.00000 0.00054 -0.00380 -0.00326 -0.00010 D75 0.00290 0.00000 -0.00052 0.00433 0.00381 0.00670 D76 -3.12966 0.00000 -0.00059 0.00402 0.00342 -3.12624 D77 -3.14060 0.00000 -0.00043 0.00005 -0.00038 -3.14098 D78 0.00152 0.00000 -0.00033 0.00060 0.00027 0.00179 D79 0.00152 -0.00000 -0.00012 -0.00064 -0.00076 0.00076 D80 -3.13955 -0.00000 -0.00001 -0.00010 -0.00011 -3.13966 D81 -0.00108 -0.00000 0.00031 -0.00356 -0.00325 -0.00434 D82 -3.14029 -0.00000 0.00015 -0.00082 -0.00066 -3.14095 D83 3.13139 -0.00000 0.00038 -0.00324 -0.00286 3.12852 D84 -0.00782 0.00000 0.00023 -0.00049 -0.00027 -0.00808 D85 -0.00028 0.00001 -0.00056 -0.00026 -0.00083 -0.00110 D86 3.13922 -0.00001 -0.00669 -0.03009 -0.03681 3.10241 D87 -3.14025 0.00002 0.00284 0.01540 0.01824 -3.12201 D88 -0.00075 -0.00001 -0.00329 -0.01443 -0.01775 -0.01850 D89 -3.11831 -0.00002 -0.05539 -0.19141 -0.24679 2.91808 D90 0.02423 -0.00003 -0.05605 -0.20089 -0.25694 -0.23271 D91 0.02158 -0.00003 -0.05894 -0.20776 -0.26671 -0.24512 D92 -3.11905 -0.00004 -0.05960 -0.21725 -0.27686 2.88727 D93 -3.14133 -0.00000 0.00008 -0.00263 -0.00255 3.13931 D94 0.00054 0.00000 -0.00013 0.00156 0.00143 0.00196 D95 -0.00027 -0.00000 -0.00002 -0.00317 -0.00320 -0.00347 D96 -3.14159 0.00000 -0.00023 0.00101 0.00078 -3.14081 D97 3.14114 0.00000 -0.00018 0.00468 0.00451 -3.13754 D98 -0.00073 -0.00000 0.00004 0.00046 0.00050 -0.00024 D99 -0.00282 0.00000 -0.00002 0.00197 0.00194 -0.00087 D100 3.13850 -0.00000 0.00019 -0.00226 -0.00207 3.13643 D101 -3.14044 -0.00001 -0.00342 -0.01707 -0.02049 3.12226 D102 0.00322 -0.00002 -0.00691 -0.03289 -0.03979 -0.03657 D103 0.00022 0.00000 -0.00277 -0.00772 -0.01050 -0.01028 D104 -3.13931 -0.00001 -0.00627 -0.02355 -0.02980 3.11407 D105 3.14065 0.00001 0.00307 0.01659 0.01966 -3.12287 D106 -0.00099 0.00001 0.00180 0.01128 0.01308 0.01209 D107 -0.00002 0.00000 0.00243 0.00740 0.00983 0.00981 D108 3.14153 -0.00000 0.00117 0.00208 0.00324 -3.13841 D109 -0.00014 -0.00000 0.00133 0.00280 0.00414 0.00399 D110 -3.14105 -0.00000 -0.00056 -0.00276 -0.00332 3.13881 D111 3.13942 0.00001 0.00476 0.01832 0.02311 -3.12066 D112 -0.00148 0.00001 0.00287 0.01277 0.01565 0.01416 D113 -0.00025 -0.00000 -0.00066 -0.00215 -0.00281 -0.00306 D114 -3.14116 -0.00001 -0.00109 -0.00561 -0.00671 3.13532 D115 3.14139 0.00000 0.00062 0.00320 0.00382 -3.13798 D116 0.00048 0.00000 0.00018 -0.00026 -0.00008 0.00040 D117 -0.00013 0.00000 0.00050 0.00261 0.00311 0.00299 D118 3.14092 0.00000 -0.00024 0.00093 0.00069 -3.14157 D119 3.14078 0.00000 0.00239 0.00816 0.01055 -3.13185 D120 -0.00136 0.00000 0.00165 0.00648 0.00813 0.00678 D121 0.00032 0.00000 -0.00084 -0.00293 -0.00377 -0.00345 D122 -3.14073 0.00000 -0.00010 -0.00125 -0.00134 3.14111 D123 3.14123 0.00000 -0.00040 0.00053 0.00011 3.14135 D124 0.00018 0.00000 0.00034 0.00221 0.00254 0.00273 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.988168 0.001800 NO RMS Displacement 0.146578 0.001200 NO Predicted change in Energy=-3.470802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753137 -1.796275 2.494377 2 9 0 -3.555646 -1.194866 1.728383 3 9 0 -7.066107 -1.178886 -1.386320 4 8 0 -0.931180 0.338540 -1.307759 5 7 0 -2.133532 2.067958 0.768214 6 7 0 1.553499 -1.002647 0.185926 7 7 0 -1.796998 2.842568 -0.297722 8 7 0 -3.447064 3.820709 0.885796 9 7 0 8.737054 0.848003 -1.617136 10 6 0 -1.590195 -0.190493 -0.168712 11 6 0 -0.893994 -1.554380 0.186926 12 6 0 -1.450361 0.802112 1.018596 13 6 0 -3.076738 -0.451302 -0.483224 14 6 0 -0.819377 -2.487545 -1.033639 15 6 0 0.479121 -1.392204 0.799447 16 6 0 -3.982854 -0.940071 0.457410 17 6 0 -3.590291 -0.221303 -1.764189 18 6 0 2.659604 -0.973730 1.016534 19 6 0 -5.318304 -1.192400 0.190727 20 6 0 -4.925178 -0.455786 -2.085683 21 6 0 -3.124199 2.667115 1.453726 22 6 0 2.410733 -1.373403 2.306436 23 6 0 -5.763595 -0.938482 -1.095699 24 6 0 3.963498 -0.559225 0.468965 25 6 0 -2.609184 3.881565 -0.181115 26 6 0 5.050550 -0.256834 1.307077 27 6 0 4.146491 -0.468971 -0.920166 28 6 0 6.279606 0.110208 0.781318 29 6 0 5.371388 -0.102267 -1.458728 30 6 0 6.449758 0.188596 -0.610250 31 6 0 7.714088 0.566232 -1.155391 32 1 0 -1.525610 -2.026472 0.940991 33 1 0 -0.392191 1.012240 1.175590 34 1 0 -1.867905 0.386389 1.933147 35 1 0 -0.176020 -2.066055 -1.804923 36 1 0 -1.812792 -2.652728 -1.454618 37 1 0 -0.412240 -3.454876 -0.731452 38 1 0 -1.079003 1.301513 -1.326286 39 1 0 -2.918863 0.144189 -2.528878 40 1 0 -5.979736 -1.570314 0.958739 41 1 0 -5.305605 -0.272873 -3.082189 42 1 0 -3.560522 2.241324 2.343836 43 1 0 3.093798 -1.474118 3.134759 44 1 0 -2.594041 4.698010 -0.886783 45 1 0 4.937447 -0.291373 2.382439 46 1 0 3.317128 -0.696120 -1.575938 47 1 0 7.106340 0.342525 1.440316 48 1 0 5.497684 -0.042983 -2.532095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417472 0.000000 3 F 8.751089 4.693076 0.000000 4 O 4.674462 4.296197 6.320291 0.000000 5 N 5.122967 3.686509 6.286041 2.957398 0.000000 6 N 2.568923 5.340364 8.763597 3.194293 4.833412 7 N 5.984803 4.847558 6.717191 2.835485 1.359962 8 N 7.195814 5.087016 6.576925 4.823573 2.193474 9 N 9.361606 12.902569 15.934286 9.686590 11.195884 10 C 3.893813 2.910452 5.696060 1.418311 2.504725 11 C 2.845326 3.096729 6.380523 2.412180 3.872426 12 C 3.712808 2.987297 6.422194 2.428245 1.460062 13 C 5.034184 2.381899 4.154519 2.430458 2.966885 14 C 3.923971 4.097189 6.392074 2.841548 5.072108 15 C 1.763843 4.145023 7.858343 3.069974 4.335857 16 C 5.226082 1.364844 3.600391 3.750117 3.544691 17 C 6.283414 3.625891 3.625058 2.755472 3.711594 18 C 2.548571 6.259789 10.020242 4.474161 5.682225 19 C 6.521799 2.339093 2.354161 4.882222 4.594148 20 C 7.417353 4.119339 2.365494 4.145858 4.723060 21 C 6.003211 3.895700 6.196469 4.225801 1.345487 22 C 1.720978 5.996975 10.172747 5.211673 5.904188 23 C 7.489476 3.593913 1.356021 5.002797 5.068551 24 C 3.992368 7.650340 11.201708 5.283996 6.645707 25 C 7.120486 5.505645 6.850171 4.078977 2.101581 26 C 4.716706 8.667412 12.446604 6.555375 7.570077 27 C 4.993565 8.177081 11.244716 5.156069 6.980353 28 C 6.091888 9.966561 13.581917 7.510780 8.637931 29 C 6.310700 9.541666 12.484215 6.319768 8.123606 30 C 6.784534 10.367801 13.607017 7.415339 8.894101 31 C 8.207136 11.765395 14.884654 8.649608 10.145495 32 H 2.767433 2.330794 6.068928 3.317153 4.142919 33 H 3.307375 3.896710 7.477003 2.628955 2.076720 34 H 3.456713 2.321802 6.363195 3.373902 2.062838 35 H 4.406824 4.966397 6.959569 2.568952 5.248138 36 H 4.786655 3.910806 5.456574 3.121937 5.227689 37 H 3.809860 4.586876 7.062784 3.871877 5.976080 38 H 5.248856 4.657968 6.480849 0.974429 2.467063 39 H 6.517828 4.508086 4.500623 2.340894 3.897236 40 H 6.909474 2.570900 2.613947 5.853943 5.297793 41 H 8.374198 5.201349 2.606953 4.760044 5.510639 42 H 5.910374 3.490874 6.156380 4.885506 2.132825 43 H 2.447972 6.802278 11.124342 6.262758 6.743279 44 H 8.050564 6.518417 7.401812 4.684796 3.141379 45 H 4.448113 8.566022 12.612555 6.960973 7.626986 46 H 4.934760 7.642141 10.396182 4.380704 6.545600 47 H 6.785919 10.776108 14.531443 8.494332 9.423592 48 H 7.130931 10.071807 12.666962 6.555521 8.578087 6 7 8 9 10 6 N 0.000000 7 N 5.123029 0.000000 8 N 6.982852 2.253929 0.000000 9 N 7.634095 10.802101 12.788838 0.000000 10 C 3.266217 3.042840 4.544194 10.479908 0.000000 11 C 2.508911 4.514804 5.991508 10.088765 1.572057 12 C 3.601898 2.452817 3.621656 10.522956 1.553872 13 C 4.710716 3.538605 4.501270 11.938997 1.541671 14 C 3.053326 5.468768 7.098101 10.138625 2.572684 15 C 1.297093 4.931308 6.526627 8.891111 2.581378 16 C 5.543359 4.433572 4.809950 13.011419 2.584321 17 C 5.556260 3.841059 4.835370 12.374509 2.558688 18 C 1.383551 6.012711 7.764994 6.869522 4.480966 19 C 6.874424 5.377653 5.395917 14.317287 3.877088 20 C 6.887127 4.884819 5.413217 13.732297 3.855810 21 C 6.079090 2.204499 1.325732 12.386633 3.626486 22 C 2.317083 6.500850 7.956809 7.768616 4.851088 23 C 7.428764 5.537779 5.651773 14.619584 4.340053 24 C 2.466745 6.733745 8.618237 5.396197 5.602330 25 C 6.427922 1.323917 1.357956 11.832234 4.197636 26 C 3.747344 7.685739 9.434685 4.833425 6.803077 27 C 2.869122 6.832188 8.906455 4.826329 5.792391 28 C 4.891730 8.594280 10.410901 3.512260 7.932638 29 C 4.253451 7.836182 9.932353 3.500831 7.080647 30 C 5.101599 8.668923 10.647887 2.584639 8.060987 31 C 6.497182 9.817233 11.803787 1.157179 9.387004 32 H 3.331554 5.031462 6.155043 10.960332 2.146259 33 H 2.970676 2.737560 4.159775 9.548267 2.165393 34 H 4.085121 3.318829 3.922403 11.192978 2.197209 35 H 2.843511 5.384590 7.252151 9.379226 2.862658 36 H 4.092196 5.615776 7.074869 11.116689 2.786702 37 H 3.274010 6.462467 8.047346 10.149325 3.515743 38 H 3.811299 1.987036 4.104555 9.830831 1.956368 39 H 5.356064 3.676668 5.045374 11.712686 2.729058 40 H 7.594019 6.208665 5.956751 15.134970 4.737417 41 H 7.632853 5.456148 5.996373 14.163298 4.722225 42 H 6.429085 3.232545 2.152490 12.994654 4.013579 43 H 3.360122 7.371268 8.710678 7.734280 5.873704 44 H 7.130939 2.103553 2.153913 11.989566 5.041904 45 H 4.096545 7.896683 9.457758 5.633097 7.009184 46 H 2.511675 6.349050 8.498010 5.635744 5.130085 47 H 5.849532 9.409592 11.125628 3.501820 8.860181 48 H 4.885201 8.156667 10.325629 3.482029 7.472976 11 12 13 14 15 11 C 0.000000 12 C 2.560132 0.000000 13 C 2.535795 2.543936 0.000000 14 C 1.538227 3.928314 3.089486 0.000000 15 C 1.512260 2.930179 3.895469 2.499214 0.000000 16 C 3.160948 3.124685 1.394537 3.824329 4.497849 17 C 3.585243 3.656580 1.399110 3.653426 4.950087 18 C 3.695059 4.477212 5.952127 4.312557 2.230863 19 C 4.439095 4.429947 2.455209 4.839093 5.832718 20 C 4.756270 4.826304 2.446349 4.700260 6.197363 21 C 4.939597 2.543484 3.671315 6.170065 5.467181 22 C 3.930178 4.615132 6.224533 4.778182 2.449999 23 C 5.073211 5.109197 2.798512 5.181577 6.539797 24 C 4.966398 5.609385 7.105156 5.371418 3.597771 25 C 5.711990 3.502172 4.368479 6.670515 6.189650 26 C 6.186758 6.592908 8.324411 6.701572 4.737586 27 C 5.273543 6.057986 7.236454 5.361656 4.154399 28 C 7.388146 7.764497 9.458094 7.774184 5.991927 29 C 6.638661 7.313774 8.511420 6.647993 5.540538 30 C 7.589740 8.089587 9.548808 7.757661 6.335194 31 C 8.966487 9.421729 10.859517 9.064237 7.746070 32 H 1.091065 2.830648 2.629743 2.147211 2.107434 33 H 2.795855 1.090195 3.478565 4.160730 2.584961 34 H 2.786463 1.087922 2.828755 4.261541 3.155504 35 H 2.178248 4.221681 3.573302 1.089239 2.768760 36 H 2.178354 4.264278 2.717986 1.091505 3.452911 37 H 2.165038 4.718295 4.022763 1.092157 2.718969 38 H 3.237308 2.426062 2.788200 3.809200 3.768634 39 H 3.789568 3.895374 2.136407 3.683694 4.998455 40 H 5.143999 5.113436 3.429117 5.607156 6.463276 41 H 5.638412 5.730178 3.428455 5.406253 7.055711 42 H 5.115662 2.877564 3.934024 6.425217 5.648573 43 H 4.959702 5.505338 7.225750 5.806506 3.506697 44 H 6.567755 4.485142 5.187607 7.402918 7.026977 45 H 6.357765 6.622678 8.512624 7.045125 4.857403 46 H 4.645197 5.630742 6.491186 4.540261 3.765803 47 H 8.317126 8.579406 10.393520 8.771929 6.880409 48 H 7.108513 7.848371 8.825266 6.937328 6.172969 16 17 18 19 20 16 C 0.000000 17 C 2.367749 0.000000 18 C 6.666033 6.881842 0.000000 19 C 1.384996 2.784018 8.023514 0.000000 20 C 2.754964 1.392933 8.211025 2.424704 0.000000 21 C 3.839496 4.349159 6.848303 4.615747 5.052074 22 C 6.669680 7.342317 1.373144 8.015423 8.599321 23 C 2.362877 2.384213 8.684068 1.384792 1.384199 24 C 7.955482 7.884219 1.473699 9.307534 9.249081 25 C 5.053995 4.505799 7.264184 5.763915 5.272933 26 C 9.098964 9.170501 2.512963 10.470657 10.538765 27 C 8.258687 7.786624 2.493276 9.557185 9.146244 28 C 10.321148 10.198254 3.786115 11.685765 11.579604 29 C 9.585163 8.967674 3.773611 10.870998 10.321692 30 C 10.547663 10.114454 4.285172 11.875858 11.488312 31 C 11.903299 11.348120 5.712841 13.219231 12.714598 32 H 2.729866 3.852213 4.316246 3.955136 4.815068 33 H 4.149719 4.515726 3.644561 5.486072 5.773991 34 H 2.900053 4.123858 4.815438 4.175387 5.119294 35 H 4.569243 3.880982 4.146632 5.584709 5.022579 36 H 3.361282 3.027733 5.378471 4.138639 3.861573 37 H 4.526248 4.650005 4.318305 5.480754 5.585256 38 H 4.079047 2.969394 4.964142 5.147096 4.296260 39 H 3.350465 1.081272 6.703654 3.865235 2.140489 40 H 2.153154 3.865698 8.660107 1.081737 3.409219 41 H 3.837132 2.163812 8.985281 3.399658 1.082223 42 H 3.722666 4.789706 7.126589 4.417706 5.362585 43 H 7.585013 8.381306 2.219412 8.916846 9.622577 44 H 5.960169 5.095292 7.961912 6.578721 5.782142 45 H 9.148679 9.482709 2.742240 10.525963 10.828782 46 H 7.581805 6.926279 2.688925 8.828255 8.261551 47 H 11.206311 11.180549 4.656779 12.581306 12.562938 48 H 9.981108 9.122104 4.638293 11.212516 10.440582 21 22 23 24 25 21 C 0.000000 22 C 6.905677 0.000000 23 C 5.144542 8.864723 0.000000 24 C 7.849489 2.539737 9.859429 0.000000 25 C 2.100675 7.681287 5.832635 7.958855 0.000000 26 C 8.683174 3.035471 11.098816 1.405544 8.832474 27 C 8.266398 3.773833 9.922754 1.404037 8.069232 28 C 9.768391 4.415344 12.233627 2.431062 9.703608 29 C 9.398237 4.955575 11.172237 2.430425 9.010701 30 C 10.102658 5.221171 12.274850 2.811660 9.792171 31 C 11.344147 6.623594 13.561551 4.239352 10.886257 32 H 4.984791 4.217314 4.826214 5.701397 6.110495 33 H 3.206218 3.850518 6.149476 4.684106 3.871528 34 H 2.647608 4.641439 5.109363 6.086320 4.151609 35 H 6.458595 4.906560 5.744163 4.957491 6.628064 36 H 6.203143 5.798307 4.321609 6.438047 6.704703 37 H 7.043330 4.640094 5.924686 5.382646 7.678072 38 H 3.711625 5.703516 5.197706 5.666753 3.210847 39 H 4.718947 7.354451 3.364324 7.539811 4.424463 40 H 5.133704 8.500296 2.160242 10.006503 6.510213 41 H 5.828944 9.475775 2.144512 9.930205 5.739884 42 H 1.078875 6.980225 5.176398 8.244338 3.157660 43 H 7.657621 1.078350 9.830416 2.949553 8.497197 44 H 3.143817 8.491553 6.469912 8.513396 1.079250 45 H 8.637436 2.749700 11.270692 2.163724 8.996492 46 H 7.872796 4.043896 9.096642 2.148991 7.617211 47 H 10.491322 5.073786 13.179817 3.410884 10.466387 48 H 9.877665 5.891576 11.387781 3.409780 9.308625 26 27 28 29 30 26 C 0.000000 27 C 2.413077 0.000000 28 C 1.386261 2.789387 0.000000 29 C 2.788638 1.387405 2.426481 0.000000 30 C 2.415022 2.415260 1.404122 1.402640 0.000000 31 C 3.719626 3.722193 2.452863 2.455025 1.427697 32 H 6.819936 6.169477 8.093966 7.551807 8.421364 33 H 5.590284 5.214002 6.744034 6.434330 7.118980 34 H 6.976441 6.711632 8.233160 8.009430 8.700087 35 H 6.346248 4.692289 7.286966 5.894917 7.100115 36 H 7.776422 6.369261 8.838559 7.623471 8.778144 37 H 6.650200 5.452822 7.731695 6.724528 7.770238 38 H 6.850873 5.532208 7.746633 6.602702 7.644183 39 H 8.853639 7.272080 9.776011 8.362668 9.563167 40 H 11.113676 10.357786 12.375262 11.698176 12.651001 41 H 11.247927 9.698191 12.218451 10.801060 12.021314 42 H 9.025865 8.797583 10.188780 9.986537 10.637012 43 H 2.941272 4.308236 4.265928 5.307495 5.296430 44 H 9.370341 8.493149 10.127789 9.317610 10.109480 45 H 1.081845 3.400640 2.127497 3.870223 3.387276 46 H 3.392565 1.081423 3.870800 2.141584 3.395386 47 H 2.145520 3.871836 1.082469 3.407690 2.158614 48 H 3.871034 2.146044 3.407870 1.082397 2.157212 31 32 33 34 35 31 C 0.000000 32 H 9.822879 0.000000 33 H 8.446547 3.251683 0.000000 34 H 10.069062 2.631242 1.772940 0.000000 35 H 8.342939 3.059903 4.290232 4.780181 0.000000 36 H 10.060451 2.492712 4.729492 4.551508 1.773674 37 H 9.076687 2.465156 4.857194 4.896362 1.771147 38 H 8.825434 4.051602 2.610512 3.476165 3.519231 39 H 10.729596 4.323530 4.567348 4.590517 3.596175 40 H 14.019814 4.477459 6.159324 4.656749 6.447225 41 H 13.188216 5.792189 6.627355 6.116045 5.582074 42 H 11.923396 4.931827 3.593573 2.544484 6.871723 43 H 6.626876 5.143602 4.708762 5.433586 5.953365 44 H 11.108613 7.049891 4.763027 5.202822 7.241712 45 H 4.578368 6.845396 5.617912 6.853762 6.843321 46 H 4.593870 5.617551 4.924272 6.353745 3.759154 47 H 2.675275 8.965045 7.533032 8.987875 8.328602 48 H 2.679347 8.082278 7.039251 8.624075 6.067332 36 37 38 39 40 36 H 0.000000 37 H 1.768602 0.000000 38 H 4.023796 4.839590 0.000000 39 H 3.193771 4.739954 2.484092 0.000000 40 H 4.935518 6.115990 6.122574 4.946913 0.000000 41 H 4.529066 6.292545 4.840047 2.485283 4.297314 42 H 6.436968 7.198316 4.528904 5.343505 4.722252 43 H 6.821006 5.582409 6.709494 8.417113 9.331310 44 H 7.413915 8.441204 3.744956 4.851729 7.359400 45 H 8.115709 6.951491 7.244970 9.275363 11.083660 46 H 5.491732 4.715091 4.835166 6.364102 9.675769 47 H 9.843937 8.698614 8.693307 10.784180 13.233906 48 H 7.836759 7.057658 6.820151 8.418628 12.093380 41 42 43 44 45 41 H 0.000000 42 H 6.229626 0.000000 43 H 10.518717 7.662248 0.000000 44 H 6.073060 4.172085 9.306959 0.000000 45 H 11.609591 8.867442 2.316012 9.607553 0.000000 46 H 8.763530 8.443653 4.779730 8.032030 4.296277 47 H 13.224528 10.872155 4.719303 10.884992 2.448166 48 H 10.819727 10.537735 6.319814 9.521559 4.952596 46 47 48 46 H 0.000000 47 H 4.953251 0.000000 48 H 2.468937 4.303074 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698146 0.0614954 0.0587701 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.8755251142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.002669 -0.008949 0.002259 Rot= 0.999989 -0.004603 -0.000612 0.000716 Ang= -0.54 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3102 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1646 1447. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82513147 A.U. after 17 cycles NFock= 17 Conv=0.16D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000672308 0.000453348 -0.000492662 2 9 -0.000637747 -0.000211710 0.000296322 3 9 -0.000519474 0.000074625 -0.000102348 4 8 0.000329885 0.001147506 0.000769972 5 7 -0.001205585 -0.000556696 0.000175848 6 7 0.000611696 0.000323448 -0.000187849 7 7 0.001880939 0.000619480 -0.000137823 8 7 -0.000143098 0.000137147 -0.000044414 9 7 -0.000230762 0.000866031 0.000872294 10 6 -0.000550894 -0.000692906 0.001232006 11 6 0.000627129 0.000315779 -0.000470930 12 6 0.000283103 0.000335200 -0.000874199 13 6 -0.000327290 -0.000052931 -0.001491418 14 6 -0.000121811 -0.000671026 -0.000161400 15 6 -0.000462153 -0.000367338 0.001164103 16 6 -0.000418755 -0.000016099 0.000293010 17 6 -0.000327147 0.000292577 -0.000130955 18 6 -0.000408999 -0.000035543 0.000223097 19 6 -0.000469533 0.000006551 0.000182848 20 6 -0.000465730 -0.000211107 -0.000025204 21 6 0.000767332 -0.000279958 0.001275427 22 6 0.000442892 -0.000392062 -0.000254084 23 6 0.001304987 -0.000010438 0.000072780 24 6 0.000893557 -0.000224504 0.000379325 25 6 -0.000521635 -0.000620861 -0.000930682 26 6 0.000147798 0.000329171 0.000020592 27 6 -0.000079144 -0.000097506 -0.000590138 28 6 -0.000713557 -0.000115243 -0.000042753 29 6 -0.000220461 0.000022058 -0.000042770 30 6 0.000011417 0.000754720 0.001243971 31 6 0.000314844 -0.001667031 -0.001999411 32 1 0.000710590 -0.000356410 0.000081134 33 1 -0.000118763 0.000439914 0.000131361 34 1 0.000303841 0.000126576 -0.000320292 35 1 -0.000071670 -0.000000643 0.000000014 36 1 0.000119166 -0.000081531 -0.000043781 37 1 -0.000053577 0.000070162 -0.000123752 38 1 -0.000131558 -0.000224519 -0.000332869 39 1 0.000093939 0.000075556 0.000157308 40 1 0.000078982 -0.000037690 0.000097988 41 1 0.000047828 0.000027831 -0.000067229 42 1 -0.000143924 0.000242637 0.000098970 43 1 0.000389924 0.000421389 -0.000317280 44 1 -0.000075431 0.000029185 0.000004897 45 1 -0.000196834 -0.000351283 0.000676954 46 1 -0.000065210 0.000044076 -0.000171138 47 1 0.000024779 0.000047851 0.000214264 48 1 -0.000031578 0.000072217 -0.000309103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999411 RMS 0.000533611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738354 RMS 0.000388785 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 17 20 21 18 22 23 24 25 26 27 28 29 30 31 32 33 DE= 1.89D-04 DEPred=-3.47D-05 R=-5.44D+00 Trust test=-5.44D+00 RLast= 5.46D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00001 0.00091 0.00245 0.00437 0.00581 Eigenvalues --- 0.00653 0.00888 0.01233 0.01449 0.01503 Eigenvalues --- 0.01575 0.01754 0.01833 0.01959 0.02009 Eigenvalues --- 0.02051 0.02095 0.02112 0.02130 0.02135 Eigenvalues --- 0.02154 0.02161 0.02164 0.02190 0.02198 Eigenvalues --- 0.02228 0.02243 0.02280 0.02284 0.02315 Eigenvalues --- 0.02418 0.02465 0.02484 0.02849 0.03167 Eigenvalues --- 0.04085 0.04725 0.04873 0.05139 0.05467 Eigenvalues --- 0.05528 0.05619 0.05828 0.06365 0.07252 Eigenvalues --- 0.07839 0.07927 0.08850 0.09725 0.12456 Eigenvalues --- 0.13475 0.14433 0.15375 0.15856 0.15947 Eigenvalues --- 0.15979 0.16000 0.16007 0.16015 0.16020 Eigenvalues --- 0.16030 0.16074 0.16178 0.16390 0.17562 Eigenvalues --- 0.17596 0.18504 0.19601 0.19882 0.21260 Eigenvalues --- 0.22036 0.22519 0.22789 0.23577 0.23665 Eigenvalues --- 0.24040 0.24341 0.24610 0.24865 0.25001 Eigenvalues --- 0.25056 0.25210 0.26355 0.26479 0.27072 Eigenvalues --- 0.27240 0.28266 0.28748 0.29683 0.30928 Eigenvalues --- 0.31393 0.32583 0.33201 0.33608 0.34577 Eigenvalues --- 0.34716 0.34897 0.34942 0.35071 0.35348 Eigenvalues --- 0.35597 0.35631 0.35642 0.35711 0.35757 Eigenvalues --- 0.35788 0.35884 0.36149 0.36303 0.36476 Eigenvalues --- 0.37487 0.40000 0.40463 0.41040 0.42101 Eigenvalues --- 0.42415 0.42797 0.43854 0.44331 0.44902 Eigenvalues --- 0.45573 0.46243 0.46511 0.47302 0.47545 Eigenvalues --- 0.47891 0.48107 0.48694 0.49359 0.51014 Eigenvalues --- 0.51515 0.52427 0.54123 0.55852 0.58738 Eigenvalues --- 0.62910 0.68040 1.30401 Eigenvalue 1 is 9.35D-06 Eigenvector: D14 D15 D13 D7 D6 1 -0.34394 -0.33176 -0.31976 0.26514 0.25527 D5 D89 D90 D91 D92 1 0.25160 0.22215 0.21667 0.21566 0.21018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.06758275D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 28 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31152 0.45733 0.00000 0.13729 0.00000 En-DIIS coefs: 0.00000 0.00000 0.09387 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09048215 RMS(Int)= 0.00390616 Iteration 2 RMS(Cart)= 0.00725870 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00004181 RMS(Int)= 0.00000495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33318 -0.00049 -0.00183 0.00000 -0.00182 3.33136 R2 3.25218 0.00045 0.00063 0.00000 0.00062 3.25280 R3 2.57918 0.00012 -0.00012 0.00000 -0.00012 2.57907 R4 2.56251 0.00051 0.00106 0.00000 0.00106 2.56357 R5 2.68022 0.00009 0.00111 0.00000 0.00111 2.68133 R6 1.84140 -0.00020 0.00020 0.00000 0.00020 1.84161 R7 2.56996 0.00074 0.00146 0.00000 0.00146 2.57142 R8 2.75912 -0.00071 -0.00022 0.00000 -0.00022 2.75889 R9 2.54260 -0.00000 -0.00028 0.00000 -0.00027 2.54233 R10 2.45115 0.00053 0.00041 0.00000 0.00042 2.45157 R11 2.61453 -0.00029 -0.00035 0.00000 -0.00035 2.61418 R12 2.50184 -0.00003 -0.00010 0.00000 -0.00010 2.50174 R13 2.50527 0.00034 0.00060 0.00000 0.00060 2.50587 R14 2.56617 0.00049 0.00018 0.00000 0.00018 2.56634 R15 2.18675 -0.00034 -0.00017 0.00000 -0.00017 2.18658 R16 2.97076 0.00091 0.00086 0.00000 0.00086 2.97161 R17 2.93639 -0.00008 0.00006 0.00000 0.00006 2.93646 R18 2.91334 0.00174 0.00327 0.00000 0.00327 2.91661 R19 2.90683 0.00067 0.00129 0.00000 0.00129 2.90811 R20 2.85776 -0.00005 0.00024 0.00000 0.00024 2.85799 R21 2.06181 -0.00020 -0.00001 0.00000 -0.00001 2.06181 R22 2.06017 -0.00001 0.00003 0.00000 0.00003 2.06020 R23 2.05587 -0.00043 -0.00053 0.00000 -0.00053 2.05535 R24 2.63529 0.00141 0.00158 0.00000 0.00158 2.63687 R25 2.64393 0.00021 0.00014 0.00000 0.00014 2.64408 R26 2.05836 -0.00004 -0.00007 0.00000 -0.00007 2.05829 R27 2.06265 -0.00008 -0.00022 0.00000 -0.00022 2.06242 R28 2.06388 -0.00012 -0.00033 0.00000 -0.00033 2.06355 R29 2.61726 0.00001 0.00001 0.00000 0.00001 2.61728 R30 2.63226 0.00001 0.00011 0.00000 0.00011 2.63237 R31 2.04331 -0.00003 -0.00011 0.00000 -0.00011 2.04320 R32 2.59487 -0.00072 -0.00043 0.00000 -0.00043 2.59443 R33 2.78489 -0.00031 0.00051 0.00000 0.00051 2.78540 R34 2.61688 -0.00011 -0.00010 0.00000 -0.00010 2.61678 R35 2.04419 0.00003 0.00003 0.00000 0.00003 2.04422 R36 2.61576 -0.00033 -0.00062 0.00000 -0.00062 2.61514 R37 2.04510 0.00005 0.00007 0.00000 0.00007 2.04517 R38 2.03878 0.00004 0.00002 0.00000 0.00002 2.03879 R39 2.03779 -0.00004 -0.00034 0.00000 -0.00034 2.03744 R40 2.65609 -0.00021 0.00032 0.00000 0.00032 2.65641 R41 2.65324 0.00050 0.00113 0.00000 0.00113 2.65437 R42 2.03949 0.00002 0.00004 0.00000 0.00004 2.03953 R43 2.61965 -0.00040 -0.00100 0.00000 -0.00100 2.61865 R44 2.04439 0.00071 0.00090 0.00000 0.00090 2.04529 R45 2.62182 -0.00033 -0.00039 0.00000 -0.00039 2.62142 R46 2.04359 0.00014 -0.00007 0.00000 -0.00007 2.04352 R47 2.65341 0.00044 0.00066 0.00000 0.00066 2.65407 R48 2.04557 0.00015 0.00030 0.00000 0.00030 2.04587 R49 2.65060 0.00028 0.00025 0.00000 0.00025 2.65085 R50 2.04543 0.00031 0.00061 0.00000 0.00061 2.04604 R51 2.69796 0.00030 0.00019 0.00000 0.00019 2.69814 A1 1.55920 -0.00007 -0.00001 0.00000 -0.00002 1.55918 A2 1.88957 0.00036 -0.00062 0.00000 -0.00062 1.88895 A3 2.10882 -0.00126 -0.00186 0.00000 -0.00186 2.10696 A4 1.90487 0.00063 0.00079 0.00000 0.00080 1.90567 A5 2.26949 0.00063 0.00105 0.00000 0.00105 2.27054 A6 1.96548 -0.00023 0.00006 0.00000 0.00006 1.96554 A7 1.79893 -0.00044 -0.00060 0.00000 -0.00059 1.79834 A8 1.79805 0.00033 0.00074 0.00000 0.00074 1.79879 A9 1.87498 0.00006 -0.00267 0.00000 -0.00267 1.87232 A10 1.91087 -0.00086 -0.00607 0.00000 -0.00607 1.90480 A11 1.92548 -0.00021 0.00014 0.00000 0.00013 1.92562 A12 1.91930 0.00013 0.00159 0.00000 0.00160 1.92090 A13 1.90329 0.00035 0.00373 0.00000 0.00373 1.90702 A14 1.92914 0.00053 0.00312 0.00000 0.00313 1.93227 A15 1.94797 0.00014 0.00156 0.00000 0.00156 1.94953 A16 1.98308 -0.00025 -0.00046 0.00000 -0.00046 1.98262 A17 1.84977 0.00034 0.00227 0.00000 0.00227 1.85204 A18 1.92027 0.00023 0.00161 0.00000 0.00161 1.92188 A19 1.89019 -0.00022 -0.00184 0.00000 -0.00184 1.88836 A20 1.86722 -0.00027 -0.00348 0.00000 -0.00348 1.86374 A21 1.96133 -0.00059 -0.00014 0.00000 -0.00014 1.96120 A22 1.88783 -0.00025 -0.00094 0.00000 -0.00094 1.88689 A23 1.87117 0.00036 0.00007 0.00000 0.00007 1.87123 A24 1.89706 0.00035 0.00027 0.00000 0.00027 1.89733 A25 1.94302 0.00025 0.00124 0.00000 0.00124 1.94427 A26 1.90194 -0.00014 -0.00060 0.00000 -0.00060 1.90134 A27 2.15102 0.00121 0.00032 0.00000 0.00033 2.15135 A28 2.10936 -0.00080 -0.00006 0.00000 -0.00006 2.10930 A29 2.02269 -0.00041 -0.00021 0.00000 -0.00021 2.02249 A30 1.93453 -0.00004 0.00016 0.00000 0.00016 1.93469 A31 1.93232 0.00016 0.00020 0.00000 0.00020 1.93251 A32 1.91330 0.00012 0.00011 0.00000 0.00011 1.91341 A33 1.89972 -0.00008 -0.00036 0.00000 -0.00036 1.89936 A34 1.89491 -0.00004 0.00010 0.00000 0.00010 1.89501 A35 1.88805 -0.00012 -0.00022 0.00000 -0.00022 1.88783 A36 1.97647 0.00005 0.00028 0.00000 0.00028 1.97676 A37 2.10099 -0.00002 -0.00002 0.00000 -0.00002 2.10097 A38 2.20522 -0.00003 -0.00036 0.00000 -0.00036 2.20485 A39 2.08308 0.00098 0.00146 0.00000 0.00146 2.08455 A40 2.03433 -0.00089 -0.00131 0.00000 -0.00131 2.03301 A41 2.16578 -0.00010 -0.00015 0.00000 -0.00015 2.16563 A42 2.13578 0.00025 0.00030 0.00000 0.00030 2.13608 A43 2.06591 -0.00030 -0.00068 0.00000 -0.00068 2.06523 A44 2.08146 0.00005 0.00038 0.00000 0.00038 2.08184 A45 1.99651 0.00031 -0.00026 0.00000 -0.00026 1.99625 A46 2.08308 0.00038 0.00008 0.00000 0.00010 2.08317 A47 2.20342 -0.00069 0.00030 0.00000 0.00031 2.20373 A48 2.04375 -0.00007 -0.00059 0.00000 -0.00059 2.04316 A49 2.11358 -0.00009 -0.00040 0.00000 -0.00040 2.11318 A50 2.12585 0.00016 0.00099 0.00000 0.00100 2.12685 A51 2.06473 -0.00008 -0.00063 0.00000 -0.00063 2.06411 A52 2.11875 -0.00003 -0.00006 0.00000 -0.00006 2.11870 A53 2.09969 0.00011 0.00069 0.00000 0.00069 2.10038 A54 1.92681 -0.00059 -0.00092 0.00000 -0.00092 1.92589 A55 2.14406 0.00059 0.00207 0.00000 0.00208 2.14613 A56 2.21225 0.00001 -0.00111 0.00000 -0.00111 2.21114 A57 1.92695 -0.00005 -0.00000 0.00000 0.00001 1.92696 A58 2.09818 0.00065 0.00218 0.00000 0.00222 2.10040 A59 2.25745 -0.00059 -0.00177 0.00000 -0.00172 2.25573 A60 2.06628 -0.00015 -0.00048 0.00000 -0.00048 2.06580 A61 2.08328 -0.00025 -0.00080 0.00000 -0.00080 2.08249 A62 2.13362 0.00040 0.00129 0.00000 0.00129 2.13490 A63 2.12145 -0.00071 -0.00018 0.00000 -0.00018 2.12127 A64 2.09556 0.00001 -0.00074 0.00000 -0.00073 2.09483 A65 2.06614 0.00070 0.00094 0.00000 0.00094 2.06708 A66 1.99605 0.00007 0.00002 0.00000 0.00002 1.99607 A67 2.12644 0.00004 0.00037 0.00000 0.00037 2.12681 A68 2.16069 -0.00011 -0.00039 0.00000 -0.00039 2.16030 A69 2.11357 -0.00046 -0.00077 0.00000 -0.00077 2.11280 A70 2.10017 0.00001 0.00130 0.00000 0.00131 2.10148 A71 2.06933 0.00044 -0.00044 0.00000 -0.00043 2.06890 A72 2.11311 -0.00035 -0.00060 0.00000 -0.00060 2.11251 A73 2.07888 0.00028 0.00010 0.00000 0.00010 2.07898 A74 2.09118 0.00007 0.00051 0.00000 0.00051 2.09170 A75 2.09219 0.00008 0.00030 0.00000 0.00030 2.09250 A76 2.09794 -0.00019 -0.00095 0.00000 -0.00095 2.09699 A77 2.09303 0.00012 0.00066 0.00000 0.00067 2.09369 A78 2.09296 -0.00019 -0.00023 0.00000 -0.00023 2.09273 A79 2.09721 0.00004 -0.00004 0.00000 -0.00004 2.09716 A80 2.09301 0.00014 0.00027 0.00000 0.00027 2.09329 A81 2.08836 0.00022 0.00039 0.00000 0.00039 2.08875 A82 2.09497 0.00049 0.00104 0.00000 0.00104 2.09602 A83 2.09985 -0.00071 -0.00143 0.00000 -0.00143 2.09842 A84 3.15983 -0.00171 -0.01292 0.00000 -0.01292 3.14691 A85 3.16684 -0.00159 -0.01812 0.00000 -0.01812 3.14871 D1 0.01547 -0.00022 -0.00405 0.00000 -0.00404 0.01142 D2 3.12509 -0.00022 -0.00722 0.00000 -0.00722 3.11787 D3 -0.00753 0.00020 0.00183 0.00000 0.00183 -0.00570 D4 -3.11505 -0.00008 -0.01878 0.00000 -0.01877 -3.13381 D5 -2.74299 0.00002 -0.02426 0.00000 -0.02426 -2.76725 D6 -0.65925 -0.00027 -0.02725 0.00000 -0.02726 -0.68650 D7 1.46751 -0.00031 -0.02724 0.00000 -0.02724 1.44027 D8 -3.13378 -0.00058 -0.00355 0.00000 -0.00355 -3.13733 D9 0.00919 -0.00072 -0.00908 0.00000 -0.00908 0.00011 D10 -1.03138 0.00016 0.01759 0.00000 0.01759 -1.01379 D11 1.06285 0.00006 0.01722 0.00000 0.01722 1.08007 D12 3.11146 -0.00004 0.01607 0.00000 0.01607 3.12753 D13 2.10852 0.00033 0.02442 0.00000 0.02442 2.13293 D14 -2.08044 0.00023 0.02405 0.00000 0.02405 -2.05639 D15 -0.03183 0.00013 0.02290 0.00000 0.02290 -0.00893 D16 -0.01121 0.00059 0.00806 0.00000 0.00806 -0.00315 D17 -3.14110 0.00024 0.00309 0.00000 0.00309 -3.13801 D18 3.13193 0.00044 0.00185 0.00000 0.00185 3.13378 D19 0.00204 0.00009 -0.00312 0.00000 -0.00312 -0.00108 D20 -0.01887 0.00017 0.00507 0.00000 0.00507 -0.01380 D21 -3.12622 0.00017 0.00846 0.00000 0.00846 -3.11776 D22 0.01314 -0.00001 -0.00369 0.00000 -0.00369 0.00945 D23 3.13559 0.00006 0.00765 0.00000 0.00766 -3.13994 D24 -0.00445 0.00065 0.00743 0.00000 0.00743 0.00298 D25 3.14021 0.00021 0.00336 0.00000 0.00336 -3.13961 D26 0.00790 -0.00018 -0.00328 0.00000 -0.00328 0.00463 D27 3.13723 0.00019 0.00195 0.00000 0.00195 3.13918 D28 -0.00200 -0.00031 -0.00281 0.00000 -0.00281 -0.00481 D29 3.13646 0.00014 0.00134 0.00000 0.00134 3.13780 D30 -0.91084 -0.00040 -0.00883 0.00000 -0.00883 -0.91967 D31 1.27283 -0.00017 -0.00576 0.00000 -0.00576 1.26707 D32 -2.96503 -0.00042 -0.00882 0.00000 -0.00882 -2.97385 D33 -2.98919 0.00053 -0.00086 0.00000 -0.00086 -2.99005 D34 -0.80551 0.00076 0.00221 0.00000 0.00221 -0.80330 D35 1.23981 0.00051 -0.00085 0.00000 -0.00085 1.23896 D36 1.17607 -0.00043 -0.00813 0.00000 -0.00813 1.16794 D37 -2.92344 -0.00020 -0.00506 0.00000 -0.00506 -2.92850 D38 -0.87812 -0.00045 -0.00812 0.00000 -0.00812 -0.88624 D39 1.13160 -0.00030 0.00753 0.00000 0.00753 1.13913 D40 -0.95727 0.00015 0.00860 0.00000 0.00860 -0.94866 D41 -3.05231 -0.00006 0.00840 0.00000 0.00840 -3.04391 D42 -3.09535 -0.00067 0.00161 0.00000 0.00162 -3.09374 D43 1.09896 -0.00022 0.00269 0.00000 0.00269 1.10166 D44 -0.99608 -0.00043 0.00249 0.00000 0.00249 -0.99360 D45 -0.99296 0.00019 0.00934 0.00000 0.00934 -0.98362 D46 -3.08183 0.00064 0.01042 0.00000 0.01042 -3.07141 D47 1.10631 0.00043 0.01021 0.00000 0.01021 1.11653 D48 -3.11269 0.00040 0.00644 0.00000 0.00643 -3.10626 D49 0.04553 0.00024 0.00113 0.00000 0.00113 0.04666 D50 1.11517 0.00024 0.00736 0.00000 0.00736 1.12253 D51 -2.00979 0.00009 0.00206 0.00000 0.00205 -2.00774 D52 -0.99677 -0.00048 0.00096 0.00000 0.00097 -0.99580 D53 2.16146 -0.00063 -0.00434 0.00000 -0.00434 2.15712 D54 1.13681 -0.00016 -0.00406 0.00000 -0.00406 1.13274 D55 -0.97322 -0.00014 -0.00385 0.00000 -0.00385 -0.97707 D56 -3.05485 -0.00015 -0.00377 0.00000 -0.00377 -3.05862 D57 -1.08136 -0.00012 -0.00588 0.00000 -0.00588 -1.08724 D58 3.09180 -0.00010 -0.00567 0.00000 -0.00567 3.08613 D59 1.01016 -0.00012 -0.00559 0.00000 -0.00559 1.00458 D60 -3.11666 0.00021 -0.00154 0.00000 -0.00154 -3.11820 D61 1.05650 0.00023 -0.00133 0.00000 -0.00133 1.05517 D62 -1.02514 0.00021 -0.00125 0.00000 -0.00125 -1.02638 D63 1.93601 -0.00007 -0.00893 0.00000 -0.00893 1.92708 D64 -1.24205 -0.00006 -0.01254 0.00000 -0.01254 -1.25459 D65 -2.14876 0.00012 -0.00591 0.00000 -0.00591 -2.15466 D66 0.95637 0.00013 -0.00952 0.00000 -0.00952 0.94685 D67 -0.09913 -0.00018 -0.00922 0.00000 -0.00922 -0.10835 D68 3.00599 -0.00017 -0.01283 0.00000 -0.01283 2.99316 D69 0.01110 -0.00005 -0.00324 0.00000 -0.00324 0.00786 D70 -3.13065 -0.00008 -0.00360 0.00000 -0.00360 -3.13425 D71 3.13682 0.00009 0.00182 0.00000 0.00182 3.13864 D72 -0.00493 0.00006 0.00146 0.00000 0.00146 -0.00347 D73 3.13283 0.00005 0.00208 0.00000 0.00208 3.13491 D74 -0.00010 0.00004 0.00234 0.00000 0.00234 0.00223 D75 0.00670 -0.00011 -0.00286 0.00000 -0.00286 0.00384 D76 -3.12624 -0.00011 -0.00260 0.00000 -0.00260 -3.12883 D77 -3.14098 -0.00001 0.00007 0.00000 0.00007 -3.14091 D78 0.00179 -0.00002 -0.00030 0.00000 -0.00030 0.00149 D79 0.00076 0.00002 0.00042 0.00000 0.00042 0.00118 D80 -3.13966 0.00001 0.00006 0.00000 0.00006 -3.13960 D81 -0.00434 0.00008 0.00234 0.00000 0.00234 -0.00200 D82 -3.14095 0.00001 0.00056 0.00000 0.00056 -3.14039 D83 3.12852 0.00008 0.00207 0.00000 0.00207 3.13059 D84 -0.00808 0.00001 0.00029 0.00000 0.00029 -0.00779 D85 -0.00110 -0.00016 0.00053 0.00000 0.00053 -0.00057 D86 3.10241 0.00020 0.02358 0.00000 0.02359 3.12600 D87 -3.12201 -0.00025 -0.01172 0.00000 -0.01173 -3.13374 D88 -0.01850 0.00010 0.01133 0.00000 0.01133 -0.00717 D89 2.91808 0.00003 0.15652 0.00000 0.15652 3.07460 D90 -0.23271 0.00018 0.16324 0.00000 0.16324 -0.06946 D91 -0.24512 0.00013 0.16932 0.00000 0.16932 -0.07580 D92 2.88727 0.00028 0.17605 0.00000 0.17605 3.06332 D93 3.13931 0.00008 0.00174 0.00000 0.00174 3.14104 D94 0.00196 -0.00006 -0.00104 0.00000 -0.00104 0.00092 D95 -0.00347 0.00009 0.00210 0.00000 0.00210 -0.00136 D96 -3.14081 -0.00005 -0.00068 0.00000 -0.00068 -3.14149 D97 -3.13754 -0.00013 -0.00309 0.00000 -0.00309 -3.14063 D98 -0.00024 0.00001 -0.00028 0.00000 -0.00028 -0.00052 D99 -0.00087 -0.00006 -0.00133 0.00000 -0.00133 -0.00220 D100 3.13643 0.00008 0.00148 0.00000 0.00148 3.13791 D101 3.12226 0.00015 0.01321 0.00000 0.01321 3.13547 D102 -0.03657 0.00024 0.02552 0.00000 0.02551 -0.01105 D103 -0.01028 0.00000 0.00659 0.00000 0.00659 -0.00369 D104 3.11407 0.00010 0.01890 0.00000 0.01890 3.13297 D105 -3.12287 -0.00016 -0.01272 0.00000 -0.01272 -3.13559 D106 0.01209 -0.00007 -0.00848 0.00000 -0.00848 0.00361 D107 0.00981 -0.00002 -0.00621 0.00000 -0.00621 0.00360 D108 -3.13841 0.00007 -0.00197 0.00000 -0.00197 -3.14038 D109 0.00399 -0.00000 -0.00255 0.00000 -0.00255 0.00144 D110 3.13881 0.00002 0.00213 0.00000 0.00213 3.14094 D111 -3.12066 -0.00009 -0.01465 0.00000 -0.01465 -3.13531 D112 0.01416 -0.00007 -0.00997 0.00000 -0.00997 0.00419 D113 -0.00306 0.00004 0.00179 0.00000 0.00179 -0.00127 D114 3.13532 0.00005 0.00434 0.00000 0.00434 3.13966 D115 -3.13798 -0.00005 -0.00248 0.00000 -0.00248 -3.14046 D116 0.00040 -0.00004 0.00007 0.00000 0.00007 0.00047 D117 0.00299 0.00002 -0.00201 0.00000 -0.00202 0.00097 D118 -3.14157 0.00004 -0.00051 0.00000 -0.00051 3.14110 D119 -3.13185 0.00000 -0.00668 0.00000 -0.00668 -3.13854 D120 0.00678 0.00002 -0.00518 0.00000 -0.00518 0.00160 D121 -0.00345 -0.00004 0.00239 0.00000 0.00239 -0.00106 D122 3.14111 -0.00006 0.00089 0.00000 0.00089 -3.14118 D123 3.14135 -0.00005 -0.00015 0.00000 -0.00015 3.14120 D124 0.00273 -0.00007 -0.00166 0.00000 -0.00166 0.00107 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.626942 0.001800 NO RMS Displacement 0.093058 0.001200 NO Predicted change in Energy=-2.123026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752835 -1.747566 2.527409 2 9 0 -3.573387 -1.170116 1.738551 3 9 0 -7.062968 -1.185448 -1.398199 4 8 0 -0.922964 0.318289 -1.303354 5 7 0 -2.139314 2.073292 0.739827 6 7 0 1.558879 -1.009333 0.203112 7 7 0 -1.819401 2.820608 -0.351402 8 7 0 -3.449046 3.829562 0.834642 9 7 0 8.721568 0.891808 -1.621470 10 6 0 -1.589229 -0.197658 -0.161796 11 6 0 -0.889964 -1.555312 0.213160 12 6 0 -1.451114 0.814255 1.009348 13 6 0 -3.075662 -0.461979 -0.482329 14 6 0 -0.814982 -2.508719 -0.992506 15 6 0 0.482336 -1.380857 0.824441 16 6 0 -3.989962 -0.932880 0.460734 17 6 0 -3.581299 -0.247844 -1.769261 18 6 0 2.665645 -0.972122 1.032198 19 6 0 -5.324816 -1.183737 0.189679 20 6 0 -4.914874 -0.483270 -2.095718 21 6 0 -3.113863 2.693002 1.429869 22 6 0 2.414032 -1.342081 2.330164 23 6 0 -5.760267 -0.947899 -1.103484 24 6 0 3.970031 -0.566497 0.478453 25 6 0 -2.632801 3.860214 -0.250302 26 6 0 5.106893 -0.435825 1.294844 27 6 0 4.099219 -0.303202 -0.895221 28 6 0 6.330031 -0.060775 0.762378 29 6 0 5.318305 0.073046 -1.439820 30 6 0 6.445103 0.196665 -0.613495 31 6 0 7.703151 0.583960 -1.166593 32 1 0 -1.517860 -2.018904 0.975553 33 1 0 -0.393595 1.031728 1.160717 34 1 0 -1.864441 0.412540 1.931711 35 1 0 -0.176759 -2.096984 -1.773215 36 1 0 -1.808862 -2.685960 -1.407130 37 1 0 -0.402036 -3.468754 -0.675907 38 1 0 -1.091360 1.277166 -1.347163 39 1 0 -2.904013 0.105544 -2.534390 40 1 0 -5.992215 -1.547108 0.959568 41 1 0 -5.288654 -0.313119 -3.097028 42 1 0 -3.534023 2.293531 2.339748 43 1 0 3.094375 -1.411662 3.163673 44 1 0 -2.632412 4.656744 -0.978564 45 1 0 5.041687 -0.623136 2.358835 46 1 0 3.231438 -0.399227 -1.533288 47 1 0 7.196059 0.035987 1.404808 48 1 0 5.402160 0.270850 -2.501010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435306 0.000000 3 F 8.764311 4.692185 0.000000 4 O 4.663776 4.300381 6.322173 0.000000 5 N 5.114581 3.684251 6.279563 2.955357 0.000000 6 N 2.568472 5.359438 8.771058 3.192423 4.844303 7 N 5.980984 4.834278 6.681262 2.823369 1.360737 8 N 7.185098 5.082253 6.572392 4.825056 2.192914 9 N 9.363770 12.911514 15.922198 9.666805 11.177226 10 C 3.888355 2.914425 5.697915 1.418897 2.504543 11 C 2.844556 3.110619 6.390559 2.410661 3.873632 12 C 3.704704 2.995581 6.425574 2.423534 1.459944 13 C 5.036730 2.383588 4.154616 2.432491 2.966145 14 C 3.927748 4.106011 6.399450 2.846096 5.074412 15 C 1.762880 4.162799 7.868285 3.064226 4.337206 16 C 5.237269 1.364783 3.600386 3.752853 3.541167 17 C 6.284525 3.627036 3.624749 2.757593 3.709787 18 C 2.548688 6.282010 10.029867 4.471921 5.696285 19 C 6.536110 2.338096 2.354258 4.884827 4.588935 20 C 7.422579 4.119826 2.365141 4.147974 4.720176 21 C 5.989540 3.902579 6.215768 4.231999 1.345342 22 C 1.721307 6.019033 10.185221 5.205269 5.909899 23 C 7.499556 3.592907 1.356583 5.004266 5.063269 24 C 3.992931 7.671725 11.208567 5.281958 6.660398 25 C 7.115153 5.490396 6.811957 4.071571 2.101660 26 C 4.711444 8.722575 12.486790 6.608971 7.688383 27 C 4.999887 8.158258 11.208290 5.076923 6.873165 28 C 6.088161 10.013053 13.612692 7.550952 8.734103 29 C 6.316411 9.524162 12.445137 6.247576 8.022962 30 C 6.785810 10.381250 13.601249 7.401291 8.890749 31 C 8.209053 11.776118 14.873557 8.631288 10.135416 32 H 2.763682 2.351128 6.089135 3.318101 4.145823 33 H 3.302518 3.910638 7.479603 2.619327 2.075943 34 H 3.445439 2.337222 6.377033 3.370595 2.062581 35 H 4.413798 4.972793 6.956394 2.571213 5.249592 36 H 4.787846 3.912370 5.464178 3.133863 5.231549 37 H 3.815422 4.601174 7.078361 3.873855 5.978019 38 H 5.249987 4.655242 6.459657 0.974536 2.467297 39 H 6.513706 4.509256 4.500500 2.342064 3.895805 40 H 6.927771 2.568982 2.614646 5.856436 5.291544 41 H 8.378038 5.201866 2.606754 4.761847 5.507700 42 H 5.894306 3.515656 6.207173 4.898102 2.133885 43 H 2.449586 6.822636 11.137031 6.251885 6.738801 44 H 8.047790 6.497725 7.344189 4.674386 3.141693 45 H 4.437004 8.654677 12.686771 7.062221 7.839559 46 H 4.944770 7.589785 10.325269 4.222174 6.334460 47 H 6.779117 10.841911 14.583161 8.563432 9.578204 48 H 7.139694 10.030489 12.598270 6.437688 8.403907 6 7 8 9 10 6 N 0.000000 7 N 5.136994 0.000000 8 N 6.992357 2.253982 0.000000 9 N 7.632008 10.790985 12.758791 0.000000 10 C 3.271477 3.032962 4.546462 10.470441 0.000000 11 C 2.508989 4.509019 5.994332 10.086417 1.572510 12 C 3.610477 2.452086 3.621372 10.507648 1.553905 13 C 4.716820 3.517202 4.504571 11.929167 1.543402 14 C 3.051701 5.460915 7.102857 10.144208 2.574983 15 C 1.297314 4.932840 6.527200 8.890019 2.581473 16 C 5.555344 4.411300 4.807625 13.009537 2.586815 17 C 5.558017 3.811824 4.839736 12.356423 2.560235 18 C 1.383365 6.034467 7.777188 6.869526 4.486577 19 C 6.885917 5.349344 5.391443 14.313946 3.879496 20 C 6.889909 4.851824 5.416289 13.713800 3.857660 21 C 6.086603 2.205639 1.326052 12.354449 3.635082 22 C 2.316539 6.514655 7.959784 7.771144 4.852387 23 C 7.435110 5.504334 5.649975 14.607408 4.341335 24 C 2.466895 6.758599 8.631044 5.395687 5.608149 25 C 6.441137 1.323866 1.358050 11.815804 4.190848 26 C 3.756221 7.828667 9.571281 4.830463 6.856864 27 C 2.856272 6.714461 8.777726 4.829244 5.736506 28 C 4.896573 8.715281 10.524747 3.508503 7.974178 29 C 4.243118 7.725321 9.805663 3.505078 7.029982 30 C 5.098673 8.675010 10.639043 2.584866 8.056675 31 C 6.493593 9.815606 11.786025 1.157090 9.379172 32 H 3.328996 5.027187 6.160674 10.957310 2.148393 33 H 2.982464 2.742174 4.155717 9.531334 2.165635 34 H 4.090098 3.318648 3.923082 11.176689 2.197921 35 H 2.846277 5.376108 7.254843 9.388084 2.863422 36 H 4.092143 5.606867 7.082921 11.123683 2.791190 37 H 3.265978 6.455253 8.051798 10.156217 3.517641 38 H 3.828210 1.975803 4.102888 9.824321 1.956547 39 H 5.352969 3.648752 5.051312 11.687847 2.729431 40 H 7.607920 6.181259 5.949109 15.136231 4.739700 41 H 7.633109 5.421662 6.000333 14.139146 4.723840 42 H 6.435198 3.234197 2.152198 12.955909 4.030629 43 H 3.359246 7.376520 8.701217 7.737497 5.871005 44 H 7.146167 2.103738 2.153796 11.979187 5.031954 45 H 4.114151 8.141209 9.707844 5.628446 7.106593 46 H 2.486920 6.105339 8.253401 5.640574 5.016020 47 H 5.857863 9.597755 11.315236 3.495421 8.926932 48 H 4.870519 7.954435 10.106180 3.489648 7.387216 11 12 13 14 15 11 C 0.000000 12 C 2.561962 0.000000 13 C 2.540936 2.548143 0.000000 14 C 1.538908 3.931188 3.091940 0.000000 15 C 1.512384 2.931030 3.900171 2.501279 0.000000 16 C 3.171546 3.130369 1.395370 3.830884 4.509370 17 C 3.589255 3.658744 1.399184 3.656147 4.952185 18 C 3.695036 4.487691 5.959584 4.309909 2.230934 19 C 4.450453 4.435019 2.455855 4.846828 5.845066 20 C 4.762362 4.829352 2.446667 4.704109 6.201844 21 C 4.947149 2.543868 3.689427 6.181477 5.467680 22 C 3.929829 4.618841 6.230685 4.777834 2.449521 23 C 5.081569 5.112538 2.798045 5.186937 6.547857 24 C 4.966658 5.619354 7.111668 5.369571 3.598181 25 C 5.707907 3.501566 4.351014 6.664731 6.190959 26 C 6.195610 6.682190 8.373365 6.678133 4.743511 27 C 5.261961 5.973465 7.188505 5.387313 4.147339 28 C 7.393484 7.834085 9.496174 7.753918 5.995165 29 C 6.627706 7.236908 8.465324 6.669543 5.534194 30 C 7.586566 8.084879 9.544421 7.757034 6.333311 31 C 8.962245 9.412137 10.851037 9.063860 7.743700 32 H 1.091061 2.834147 2.641246 2.146441 2.104928 33 H 2.799468 1.090208 3.481989 4.165177 2.588611 34 H 2.788452 1.087644 2.838914 4.264524 3.154312 35 H 2.178935 4.223974 3.569772 1.089203 2.773997 36 H 2.179008 4.268355 2.721420 1.091387 3.454387 37 H 2.165588 4.720679 4.028205 1.091983 2.718909 38 H 3.240077 2.428344 2.776692 3.812491 3.775906 39 H 3.789969 3.895031 2.136001 3.684539 4.995848 40 H 5.156565 5.118605 3.429702 5.615962 6.478095 41 H 5.643480 5.732365 3.428723 5.409567 7.058492 42 H 5.130986 2.880405 3.970775 6.446604 5.650525 43 H 4.959951 5.500663 7.229425 5.810372 3.506523 44 H 6.560942 4.484638 5.161787 7.392367 7.028877 45 H 6.376312 6.785549 8.601717 7.006245 4.869927 46 H 4.623047 5.464781 6.394369 4.595206 3.752339 47 H 8.326825 8.691127 10.455501 8.740676 6.886098 48 H 7.091714 7.719150 8.745604 6.975274 6.163719 16 17 18 19 20 16 C 0.000000 17 C 2.368366 0.000000 18 C 6.680211 6.884552 0.000000 19 C 1.385004 2.784456 8.037542 0.000000 20 C 2.755550 1.392990 8.215054 2.425231 0.000000 21 C 3.854062 4.370527 6.855216 4.632007 5.075639 22 C 6.683813 7.344837 1.372914 8.030972 8.604583 23 C 2.362410 2.383534 8.692394 1.384741 1.383870 24 C 7.968440 7.885198 1.473970 9.319794 9.250666 25 C 5.032018 4.481409 7.284902 5.734280 5.242068 26 C 9.148529 9.214595 2.513223 10.516716 10.579886 27 C 8.226175 7.730289 2.493499 9.527056 9.095466 28 C 10.361168 10.231258 3.785641 11.722819 11.610129 29 C 9.553419 8.911478 3.773573 10.840239 10.269257 30 C 10.550849 10.102580 4.284702 11.877777 11.476427 31 C 11.902852 11.331104 5.712490 13.217116 12.697118 32 H 2.748778 3.863734 4.312850 3.975930 4.830175 33 H 4.157345 4.514813 3.659355 5.492554 5.774215 34 H 2.914064 4.132905 4.821628 4.190104 5.131063 35 H 4.570141 3.874304 4.149086 5.584753 5.015758 36 H 3.364432 3.035965 5.376688 4.143477 3.869536 37 H 4.538262 4.655899 4.308301 5.495844 5.594165 38 H 4.068745 2.950190 4.983547 5.132259 4.275363 39 H 3.350877 1.081213 6.700970 3.865629 2.140724 40 H 2.152935 3.866150 8.677236 1.081753 3.409867 41 H 3.837756 2.163859 8.986416 3.400254 1.082259 42 H 3.761423 4.831644 7.128118 4.463310 5.412092 43 H 7.597562 8.381702 2.218150 8.931930 9.626587 44 H 5.929453 5.057724 7.987284 6.536440 5.733882 45 H 9.234144 9.567544 2.743598 10.605842 10.908516 46 H 7.510627 6.818503 2.688876 8.763193 8.166137 47 H 11.267521 11.238626 4.656154 12.638693 12.617369 48 H 9.921333 9.028125 4.638648 11.154535 10.352495 21 22 23 24 25 21 C 0.000000 22 C 6.902902 0.000000 23 C 5.165026 8.874935 0.000000 24 C 7.855641 2.539980 9.865429 0.000000 25 C 2.101614 7.693711 5.798872 7.982747 0.000000 26 C 8.797080 3.024019 11.140438 1.405712 8.985894 27 C 8.149346 3.784473 9.882736 1.404634 7.941665 28 C 9.859816 4.408486 12.265550 2.430220 9.835244 29 C 9.284435 4.964893 11.130597 2.430355 8.886938 30 C 10.088651 5.223256 12.268706 2.810827 9.796011 31 C 11.322432 6.626592 13.550431 4.238622 10.881421 32 H 4.995567 4.213410 4.844323 5.698556 6.108179 33 H 3.198771 3.858153 6.151967 4.696918 3.873674 34 H 2.648284 4.641421 5.122564 6.091924 4.151869 35 H 6.467635 4.911190 5.739730 4.960672 6.621150 36 H 6.219712 5.797085 4.327430 6.437635 6.698471 37 H 7.053760 4.635669 5.937016 5.373138 7.672758 38 H 3.715780 5.715851 5.177740 5.687675 3.201763 39 H 4.738600 7.351265 3.363840 7.535340 4.403200 40 H 5.146322 8.519716 2.160795 10.021947 6.479860 41 H 5.853142 9.478636 2.144664 9.928319 5.707374 42 H 1.078884 6.971164 5.226747 8.243483 3.158331 43 H 7.641764 1.078168 9.840141 2.948132 8.499908 44 H 3.144619 8.508829 6.419587 8.543852 1.079271 45 H 8.852838 2.724385 11.347921 2.165061 9.263141 46 H 7.655392 4.059974 9.018676 2.149559 7.360583 47 H 10.646823 5.061930 13.233515 3.410040 10.675700 48 H 9.687172 5.905142 11.315397 3.410182 9.083492 26 27 28 29 30 26 C 0.000000 27 C 2.414412 0.000000 28 C 1.385730 2.789790 0.000000 29 C 2.789629 1.387198 2.427174 0.000000 30 C 2.415079 2.415038 1.404473 1.402772 0.000000 31 C 3.720106 3.721428 2.453991 2.454216 1.427796 32 H 6.818756 6.164009 8.091297 7.546086 8.416804 33 H 5.694477 5.118036 6.823443 6.348831 7.114277 34 H 7.051583 6.638455 8.291003 7.941934 8.693285 35 H 6.331620 4.719376 7.274180 5.917424 7.103156 36 H 7.758314 6.391010 8.822694 7.642623 8.778799 37 H 6.590206 5.507278 7.681387 6.771278 7.766756 38 H 6.952185 5.444623 7.830535 6.522445 7.648792 39 H 8.895546 7.204110 9.806320 8.294917 9.544847 40 H 11.159640 10.335599 12.413131 11.675180 12.657099 41 H 11.285876 9.642625 12.245511 10.742580 12.004535 42 H 9.121768 8.687603 10.263061 9.878228 10.616094 43 H 2.914619 4.325854 4.249774 5.323755 5.299159 44 H 9.539365 8.361989 10.276733 9.188957 10.120615 45 H 1.082319 3.402865 2.127147 3.871817 3.387683 46 H 3.393672 1.081386 3.871164 2.141680 3.395401 47 H 2.144601 3.872415 1.082628 3.408701 2.159468 48 H 3.872348 2.146100 3.408903 1.082720 2.157764 31 32 33 34 35 31 C 0.000000 32 H 9.817878 0.000000 33 H 8.436477 3.256473 0.000000 34 H 10.058215 2.635580 1.772348 0.000000 35 H 8.345563 3.059473 4.294627 4.782517 0.000000 36 H 10.061244 2.491349 4.734767 4.555398 1.773322 37 H 9.075203 2.464638 4.860822 4.899259 1.771041 38 H 8.823636 4.054749 2.614685 3.477967 3.521776 39 H 10.705684 4.330635 4.562218 4.595761 3.587260 40 H 14.022306 4.499190 6.167286 4.671595 6.449032 41 H 13.165042 5.806420 6.625603 6.126992 5.573700 42 H 11.895005 4.952075 3.583930 2.547965 6.889436 43 H 6.631329 5.140945 4.706158 5.425431 5.961782 44 H 11.110661 7.044507 4.767553 5.203148 7.230114 45 H 4.579205 6.847575 5.806578 6.996403 6.817495 46 H 4.593184 5.610122 4.737737 6.215559 3.815200 47 H 2.677596 8.963214 7.658584 9.083616 8.307095 48 H 2.678295 8.075651 6.897677 8.513084 6.104151 36 37 38 39 40 36 H 0.000000 37 H 1.768223 0.000000 38 H 4.027998 4.842468 0.000000 39 H 3.203524 4.742304 2.463314 0.000000 40 H 4.939503 6.133319 6.108676 4.947323 0.000000 41 H 4.538181 6.300706 4.817501 2.485629 4.298104 42 H 6.466112 7.218549 4.537942 5.379724 4.764254 43 H 6.823328 5.585596 6.715490 8.411331 9.351072 44 H 7.401162 8.431482 3.732594 4.817445 7.316585 45 H 8.085032 6.851373 7.413489 9.359956 11.160585 46 H 5.536216 4.833139 4.640206 6.237047 9.623292 47 H 9.818584 8.622275 8.820157 10.841290 13.290410 48 H 7.870079 7.141732 6.671569 8.307885 12.046260 41 42 43 44 45 41 H 0.000000 42 H 6.279481 0.000000 43 H 10.520378 7.638257 0.000000 44 H 6.020219 4.172394 9.315566 0.000000 45 H 11.686680 9.058152 2.249791 9.894804 0.000000 46 H 8.662832 8.247595 4.806793 7.762428 4.298344 47 H 13.276161 11.004784 4.691812 11.118934 2.446616 48 H 10.723328 10.362411 6.343922 9.279454 4.954518 46 47 48 46 H 0.000000 47 H 4.953791 0.000000 48 H 2.469316 4.304491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698571 0.0615242 0.0587291 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.7869273769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.56D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.001931 0.005949 -0.001678 Rot= 0.999996 0.002857 0.000382 -0.000442 Ang= 0.33 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1463 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3172 592. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82531591 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000201399 0.000141829 -0.000153529 2 9 -0.000163827 -0.000076642 0.000084137 3 9 -0.000252066 0.000004038 -0.000053915 4 8 0.000017331 0.000353891 0.000218412 5 7 -0.000316748 -0.000206615 0.000199047 6 7 0.000214445 0.000086773 -0.000010706 7 7 0.000598046 0.000158892 -0.000099022 8 7 -0.000138408 0.000194168 -0.000017076 9 7 -0.000030144 0.000216275 0.000290741 10 6 -0.000162252 -0.000257292 0.000446336 11 6 0.000178114 0.000207735 -0.000198569 12 6 0.000045631 0.000073656 -0.000326649 13 6 -0.000054856 0.000028881 -0.000492702 14 6 -0.000038754 -0.000190460 -0.000013389 15 6 -0.000139727 -0.000119599 0.000381417 16 6 -0.000065027 0.000001730 0.000117217 17 6 -0.000048025 0.000078205 -0.000012406 18 6 -0.000041799 0.000056643 0.000040212 19 6 -0.000222335 0.000000257 -0.000000275 20 6 -0.000185755 -0.000071526 -0.000016726 21 6 0.000312804 -0.000140331 0.000292030 22 6 -0.000010126 -0.000185378 -0.000050344 23 6 0.000522082 0.000014285 0.000079089 24 6 0.000160086 -0.000090905 0.000027758 25 6 -0.000169914 -0.000248975 -0.000264576 26 6 0.000103421 0.000114020 -0.000056326 27 6 -0.000035586 -0.000032660 -0.000114803 28 6 -0.000303999 -0.000048455 -0.000005024 29 6 0.000006663 0.000019814 0.000051970 30 6 0.000066579 0.000176142 0.000363704 31 6 0.000044142 -0.000401537 -0.000672607 32 1 0.000177363 -0.000139388 0.000055216 33 1 -0.000039831 0.000134851 0.000025497 34 1 0.000095314 0.000015109 -0.000071822 35 1 -0.000024753 0.000014136 -0.000000028 36 1 0.000017755 -0.000022147 -0.000016476 37 1 -0.000000071 0.000011958 -0.000046489 38 1 -0.000047397 -0.000091269 -0.000095854 39 1 0.000054741 0.000030234 0.000039688 40 1 0.000039873 -0.000010263 0.000031213 41 1 0.000027387 0.000012363 -0.000011143 42 1 -0.000047759 0.000079967 0.000037491 43 1 0.000044544 0.000053340 -0.000069979 44 1 -0.000032627 0.000024400 0.000015575 45 1 0.000035559 -0.000037766 0.000133591 46 1 -0.000001996 0.000029086 -0.000034390 47 1 0.000018884 0.000010816 0.000053104 48 1 -0.000005584 0.000027715 -0.000078620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672607 RMS 0.000168803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522919 RMS 0.000111349 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 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 DE= -1.84D-04 DEPred=-2.12D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 8.4090D-02 1.0461D+00 Trust test= 8.69D-01 RLast= 3.49D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00018 0.00123 0.00253 0.00367 0.00549 Eigenvalues --- 0.00643 0.00771 0.01046 0.01284 0.01489 Eigenvalues --- 0.01575 0.01747 0.01832 0.01969 0.02050 Eigenvalues --- 0.02088 0.02111 0.02121 0.02129 0.02147 Eigenvalues --- 0.02154 0.02160 0.02178 0.02194 0.02205 Eigenvalues --- 0.02228 0.02235 0.02280 0.02284 0.02310 Eigenvalues --- 0.02358 0.02433 0.02470 0.02710 0.03709 Eigenvalues --- 0.04005 0.04826 0.05012 0.05203 0.05458 Eigenvalues --- 0.05541 0.05567 0.05720 0.05986 0.06865 Eigenvalues --- 0.07637 0.08080 0.08347 0.09412 0.12509 Eigenvalues --- 0.12833 0.14588 0.15335 0.15876 0.15968 Eigenvalues --- 0.15994 0.16004 0.16006 0.16017 0.16024 Eigenvalues --- 0.16037 0.16067 0.16162 0.16370 0.17263 Eigenvalues --- 0.17704 0.18657 0.18890 0.19703 0.21754 Eigenvalues --- 0.21832 0.22397 0.22529 0.23517 0.23825 Eigenvalues --- 0.24065 0.24072 0.24626 0.24871 0.24944 Eigenvalues --- 0.25014 0.25141 0.25230 0.26518 0.26904 Eigenvalues --- 0.27281 0.28154 0.28587 0.29310 0.30497 Eigenvalues --- 0.31088 0.32256 0.32640 0.32997 0.34574 Eigenvalues --- 0.34654 0.34844 0.34906 0.35000 0.35384 Eigenvalues --- 0.35549 0.35633 0.35651 0.35730 0.35779 Eigenvalues --- 0.35788 0.35858 0.36133 0.36138 0.36326 Eigenvalues --- 0.37637 0.39248 0.40614 0.40928 0.42177 Eigenvalues --- 0.42447 0.42824 0.43240 0.44512 0.44855 Eigenvalues --- 0.45518 0.46286 0.46483 0.47217 0.47554 Eigenvalues --- 0.47903 0.48154 0.48562 0.49259 0.50730 Eigenvalues --- 0.50898 0.51872 0.53611 0.55518 0.57984 Eigenvalues --- 0.62994 0.66991 1.29865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.12468966D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37792 0.00000 0.00000 0.55290 0.00000 En-DIIS coefs: 0.00000 0.00000 0.06918 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00909604 RMS(Int)= 0.00003440 Iteration 2 RMS(Cart)= 0.00005849 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33136 -0.00021 -0.00065 0.00000 -0.00065 3.33072 R2 3.25280 0.00011 0.00000 0.00000 0.00000 3.25280 R3 2.57907 0.00004 -0.00000 0.00000 -0.00000 2.57907 R4 2.56357 0.00025 0.00037 0.00000 0.00037 2.56394 R5 2.68133 -0.00002 0.00041 0.00000 0.00041 2.68174 R6 1.84161 -0.00008 0.00004 0.00000 0.00004 1.84165 R7 2.57142 0.00024 0.00034 0.00000 0.00034 2.57176 R8 2.75889 -0.00024 0.00000 0.00000 0.00000 2.75890 R9 2.54233 -0.00002 -0.00020 0.00000 -0.00020 2.54213 R10 2.45157 0.00017 -0.00014 0.00000 -0.00014 2.45143 R11 2.61418 -0.00011 0.00003 0.00000 0.00003 2.61421 R12 2.50174 0.00003 -0.00002 0.00000 -0.00002 2.50172 R13 2.50587 0.00020 0.00007 0.00000 0.00007 2.50594 R14 2.56634 0.00015 -0.00002 0.00000 -0.00002 2.56632 R15 2.18658 -0.00008 -0.00014 0.00000 -0.00014 2.18644 R16 2.97161 0.00016 0.00013 0.00000 0.00013 2.97174 R17 2.93646 -0.00008 0.00002 0.00000 0.00002 2.93648 R18 2.91661 0.00038 0.00124 0.00000 0.00124 2.91785 R19 2.90811 0.00017 0.00046 0.00000 0.00046 2.90858 R20 2.85799 -0.00002 0.00008 0.00000 0.00008 2.85807 R21 2.06181 -0.00000 -0.00000 0.00000 -0.00000 2.06180 R22 2.06020 -0.00001 -0.00001 0.00000 -0.00001 2.06018 R23 2.05535 -0.00010 -0.00015 0.00000 -0.00015 2.05519 R24 2.63687 0.00039 0.00049 0.00000 0.00049 2.63735 R25 2.64408 0.00001 0.00005 0.00000 0.00005 2.64413 R26 2.05829 -0.00001 -0.00001 0.00000 -0.00001 2.05829 R27 2.06242 -0.00001 -0.00006 0.00000 -0.00006 2.06237 R28 2.06355 -0.00002 -0.00012 0.00000 -0.00012 2.06343 R29 2.61728 0.00005 0.00006 0.00000 0.00006 2.61734 R30 2.63237 0.00002 0.00003 0.00000 0.00003 2.63240 R31 2.04320 0.00002 -0.00004 0.00000 -0.00004 2.04316 R32 2.59443 -0.00004 0.00001 0.00000 0.00001 2.59444 R33 2.78540 0.00006 0.00029 0.00000 0.00029 2.78569 R34 2.61678 -0.00006 -0.00013 0.00000 -0.00013 2.61665 R35 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R36 2.61514 -0.00009 -0.00024 0.00000 -0.00024 2.61489 R37 2.04517 0.00000 0.00001 0.00000 0.00001 2.04518 R38 2.03879 0.00002 0.00001 0.00000 0.00001 2.03880 R39 2.03744 -0.00003 -0.00017 0.00000 -0.00017 2.03727 R40 2.65641 0.00002 0.00032 0.00000 0.00032 2.65673 R41 2.65437 0.00012 0.00046 0.00000 0.00046 2.65484 R42 2.03953 0.00001 0.00001 0.00000 0.00001 2.03954 R43 2.61865 -0.00015 -0.00045 0.00000 -0.00045 2.61821 R44 2.04529 0.00014 0.00030 0.00000 0.00030 2.04559 R45 2.62142 -0.00004 -0.00017 0.00000 -0.00017 2.62125 R46 2.04352 0.00002 -0.00013 0.00000 -0.00013 2.04339 R47 2.65407 0.00008 0.00025 0.00000 0.00025 2.65431 R48 2.04587 0.00005 0.00012 0.00000 0.00012 2.04599 R49 2.65085 -0.00000 -0.00001 0.00000 -0.00001 2.65084 R50 2.04604 0.00008 0.00022 0.00000 0.00022 2.04626 R51 2.69814 0.00011 0.00001 0.00000 0.00001 2.69815 A1 1.55918 -0.00004 0.00000 0.00000 0.00000 1.55919 A2 1.88895 0.00009 -0.00009 0.00000 -0.00009 1.88885 A3 2.10696 -0.00044 -0.00043 0.00000 -0.00043 2.10654 A4 1.90567 0.00016 0.00026 0.00000 0.00026 1.90593 A5 2.27054 0.00028 0.00016 0.00000 0.00016 2.27070 A6 1.96554 0.00001 0.00023 0.00000 0.00023 1.96576 A7 1.79834 -0.00013 -0.00009 0.00000 -0.00008 1.79825 A8 1.79879 0.00003 0.00042 0.00000 0.00042 1.79921 A9 1.87232 0.00005 -0.00093 0.00000 -0.00093 1.87138 A10 1.90480 -0.00026 -0.00169 0.00000 -0.00169 1.90311 A11 1.92562 -0.00011 -0.00010 0.00000 -0.00010 1.92552 A12 1.92090 0.00003 0.00057 0.00000 0.00057 1.92147 A13 1.90702 0.00009 0.00134 0.00000 0.00134 1.90836 A14 1.93227 0.00019 0.00077 0.00000 0.00077 1.93303 A15 1.94953 0.00002 0.00046 0.00000 0.00046 1.94999 A16 1.98262 -0.00005 0.00006 0.00000 0.00006 1.98267 A17 1.85204 0.00010 0.00083 0.00000 0.00083 1.85287 A18 1.92188 0.00007 0.00054 0.00000 0.00054 1.92241 A19 1.88836 -0.00006 -0.00071 0.00000 -0.00071 1.88764 A20 1.86374 -0.00009 -0.00131 0.00000 -0.00131 1.86243 A21 1.96120 -0.00024 0.00006 0.00000 0.00006 1.96126 A22 1.88689 -0.00007 -0.00028 0.00000 -0.00028 1.88661 A23 1.87123 0.00015 -0.00019 0.00000 -0.00019 1.87104 A24 1.89733 0.00011 0.00038 0.00000 0.00038 1.89771 A25 1.94427 0.00009 0.00019 0.00000 0.00019 1.94446 A26 1.90134 -0.00005 -0.00019 0.00000 -0.00019 1.90115 A27 2.15135 0.00035 0.00021 0.00000 0.00021 2.15156 A28 2.10930 -0.00027 -0.00008 0.00000 -0.00007 2.10922 A29 2.02249 -0.00007 -0.00011 0.00000 -0.00011 2.02237 A30 1.93469 -0.00003 0.00012 0.00000 0.00012 1.93481 A31 1.93251 0.00004 -0.00000 0.00000 -0.00000 1.93251 A32 1.91341 0.00006 0.00013 0.00000 0.00013 1.91354 A33 1.89936 -0.00002 -0.00019 0.00000 -0.00019 1.89917 A34 1.89501 -0.00001 0.00001 0.00000 0.00001 1.89502 A35 1.88783 -0.00004 -0.00008 0.00000 -0.00008 1.88775 A36 1.97676 0.00003 0.00005 0.00000 0.00005 1.97681 A37 2.10097 -0.00004 -0.00031 0.00000 -0.00031 2.10066 A38 2.20485 0.00001 0.00024 0.00000 0.00024 2.20510 A39 2.08455 0.00028 0.00060 0.00000 0.00060 2.08514 A40 2.03301 -0.00022 -0.00059 0.00000 -0.00059 2.03242 A41 2.16563 -0.00006 -0.00001 0.00000 -0.00001 2.16562 A42 2.13608 0.00006 0.00013 0.00000 0.00013 2.13621 A43 2.06523 -0.00010 -0.00023 0.00000 -0.00023 2.06500 A44 2.08184 0.00004 0.00010 0.00000 0.00010 2.08194 A45 1.99625 -0.00005 -0.00040 0.00000 -0.00040 1.99585 A46 2.08317 -0.00006 0.00001 0.00000 0.00001 2.08319 A47 2.20373 0.00011 0.00040 0.00000 0.00040 2.20413 A48 2.04316 -0.00003 -0.00025 0.00000 -0.00025 2.04291 A49 2.11318 -0.00004 -0.00025 0.00000 -0.00025 2.11292 A50 2.12685 0.00007 0.00051 0.00000 0.00051 2.12735 A51 2.06411 -0.00003 -0.00025 0.00000 -0.00025 2.06386 A52 2.11870 -0.00002 -0.00005 0.00000 -0.00005 2.11865 A53 2.10038 0.00005 0.00030 0.00000 0.00030 2.10068 A54 1.92589 -0.00012 -0.00038 0.00000 -0.00038 1.92551 A55 2.14613 0.00016 0.00070 0.00000 0.00070 2.14683 A56 2.21114 -0.00004 -0.00031 0.00000 -0.00031 2.21083 A57 1.92696 0.00004 0.00013 0.00000 0.00014 1.92710 A58 2.10040 0.00007 0.00028 0.00000 0.00028 2.10068 A59 2.25573 -0.00011 -0.00038 0.00000 -0.00038 2.25535 A60 2.06580 -0.00005 -0.00016 0.00000 -0.00016 2.06564 A61 2.08249 -0.00008 -0.00034 0.00000 -0.00034 2.08215 A62 2.13490 0.00014 0.00050 0.00000 0.00050 2.13540 A63 2.12127 0.00005 0.00020 0.00000 0.00020 2.12147 A64 2.09483 -0.00010 -0.00018 0.00000 -0.00018 2.09465 A65 2.06708 0.00005 -0.00002 0.00000 -0.00002 2.06706 A66 1.99607 0.00006 -0.00022 0.00000 -0.00022 1.99586 A67 2.12681 0.00001 0.00031 0.00000 0.00031 2.12712 A68 2.16030 -0.00007 -0.00010 0.00000 -0.00010 2.16020 A69 2.11280 -0.00007 -0.00017 0.00000 -0.00017 2.11263 A70 2.10148 0.00007 0.00094 0.00000 0.00094 2.10241 A71 2.06890 -0.00001 -0.00076 0.00000 -0.00076 2.06814 A72 2.11251 -0.00003 0.00001 0.00000 0.00001 2.11251 A73 2.07898 0.00005 0.00007 0.00000 0.00007 2.07905 A74 2.09170 -0.00002 -0.00007 0.00000 -0.00007 2.09162 A75 2.09250 0.00008 0.00024 0.00000 0.00024 2.09274 A76 2.09699 -0.00007 -0.00050 0.00000 -0.00050 2.09650 A77 2.09369 -0.00001 0.00026 0.00000 0.00026 2.09395 A78 2.09273 -0.00001 -0.00003 0.00000 -0.00003 2.09271 A79 2.09716 -0.00000 -0.00016 0.00000 -0.00016 2.09701 A80 2.09329 0.00001 0.00018 0.00000 0.00018 2.09347 A81 2.08875 -0.00002 -0.00003 0.00000 -0.00003 2.08872 A82 2.09602 0.00019 0.00048 0.00000 0.00048 2.09649 A83 2.09842 -0.00017 -0.00045 0.00000 -0.00045 2.09797 A84 3.14691 -0.00052 -0.00405 0.00000 -0.00405 3.14286 A85 3.14871 -0.00046 -0.00501 0.00000 -0.00501 3.14370 D1 0.01142 -0.00007 -0.00106 0.00000 -0.00106 0.01036 D2 3.11787 -0.00007 -0.00151 0.00000 -0.00151 3.11636 D3 -0.00570 0.00007 0.00082 0.00000 0.00082 -0.00488 D4 -3.13381 0.00000 -0.00215 0.00000 -0.00214 -3.13596 D5 -2.76725 -0.00001 -0.00642 0.00000 -0.00642 -2.77367 D6 -0.68650 -0.00009 -0.00721 0.00000 -0.00721 -0.69371 D7 1.44027 -0.00009 -0.00742 0.00000 -0.00742 1.43285 D8 -3.13733 -0.00019 -0.00050 0.00000 -0.00050 -3.13783 D9 0.00011 -0.00022 -0.00250 0.00000 -0.00250 -0.00239 D10 -1.01379 0.00007 0.00473 0.00000 0.00473 -1.00906 D11 1.08007 0.00002 0.00506 0.00000 0.00505 1.08513 D12 3.12753 0.00000 0.00458 0.00000 0.00458 3.13212 D13 2.13293 0.00010 0.00719 0.00000 0.00719 2.14012 D14 -2.05639 0.00005 0.00752 0.00000 0.00752 -2.04888 D15 -0.00893 0.00003 0.00705 0.00000 0.00705 -0.00189 D16 -0.00315 0.00017 0.00224 0.00000 0.00224 -0.00091 D17 -3.13801 0.00007 0.00083 0.00000 0.00083 -3.13717 D18 3.13378 0.00014 -0.00000 0.00000 -0.00000 3.13378 D19 -0.00108 0.00004 -0.00141 0.00000 -0.00141 -0.00249 D20 -0.01380 0.00005 0.00099 0.00000 0.00099 -0.01281 D21 -3.11776 0.00005 0.00148 0.00000 0.00148 -3.11628 D22 0.00945 0.00000 -0.00035 0.00000 -0.00035 0.00910 D23 -3.13994 0.00000 0.00095 0.00000 0.00095 -3.13899 D24 0.00298 0.00020 0.00202 0.00000 0.00202 0.00499 D25 -3.13961 0.00005 0.00103 0.00000 0.00103 -3.13859 D26 0.00463 -0.00005 -0.00094 0.00000 -0.00094 0.00369 D27 3.13918 0.00006 0.00054 0.00000 0.00054 3.13972 D28 -0.00481 -0.00010 -0.00073 0.00000 -0.00073 -0.00555 D29 3.13780 0.00005 0.00027 0.00000 0.00027 3.13807 D30 -0.91967 -0.00010 -0.00185 0.00000 -0.00185 -0.92153 D31 1.26707 -0.00003 -0.00071 0.00000 -0.00071 1.26637 D32 -2.97385 -0.00010 -0.00174 0.00000 -0.00174 -2.97559 D33 -2.99005 0.00016 0.00041 0.00000 0.00041 -2.98963 D34 -0.80330 0.00023 0.00156 0.00000 0.00156 -0.80174 D35 1.23896 0.00016 0.00052 0.00000 0.00052 1.23948 D36 1.16794 -0.00016 -0.00177 0.00000 -0.00177 1.16617 D37 -2.92850 -0.00008 -0.00062 0.00000 -0.00062 -2.92913 D38 -0.88624 -0.00016 -0.00166 0.00000 -0.00166 -0.88790 D39 1.13913 -0.00014 0.00226 0.00000 0.00226 1.14138 D40 -0.94866 0.00003 0.00232 0.00000 0.00232 -0.94635 D41 -3.04391 -0.00005 0.00218 0.00000 0.00218 -3.04173 D42 -3.09374 -0.00021 0.00045 0.00000 0.00045 -3.09329 D43 1.10166 -0.00005 0.00051 0.00000 0.00051 1.10217 D44 -0.99360 -0.00012 0.00038 0.00000 0.00038 -0.99322 D45 -0.98362 0.00005 0.00300 0.00000 0.00300 -0.98062 D46 -3.07141 0.00021 0.00306 0.00000 0.00306 -3.06835 D47 1.11653 0.00014 0.00293 0.00000 0.00293 1.11945 D48 -3.10626 0.00011 0.00183 0.00000 0.00183 -3.10443 D49 0.04666 0.00007 -0.00025 0.00000 -0.00025 0.04641 D50 1.12253 0.00005 0.00222 0.00000 0.00222 1.12474 D51 -2.00774 0.00002 0.00014 0.00000 0.00014 -2.00760 D52 -0.99580 -0.00016 0.00014 0.00000 0.00014 -0.99566 D53 2.15712 -0.00020 -0.00194 0.00000 -0.00194 2.15518 D54 1.13274 -0.00005 0.00025 0.00000 0.00025 1.13299 D55 -0.97707 -0.00003 0.00041 0.00000 0.00041 -0.97666 D56 -3.05862 -0.00005 0.00042 0.00000 0.00042 -3.05820 D57 -1.08724 -0.00005 -0.00060 0.00000 -0.00060 -1.08784 D58 3.08613 -0.00003 -0.00044 0.00000 -0.00044 3.08569 D59 1.00458 -0.00005 -0.00043 0.00000 -0.00043 1.00415 D60 -3.11820 0.00005 0.00108 0.00000 0.00108 -3.11712 D61 1.05517 0.00007 0.00124 0.00000 0.00124 1.05641 D62 -1.02638 0.00005 0.00125 0.00000 0.00125 -1.02513 D63 1.92708 -0.00003 -0.00108 0.00000 -0.00108 1.92600 D64 -1.25459 -0.00003 -0.00159 0.00000 -0.00159 -1.25619 D65 -2.15466 0.00002 0.00001 0.00000 0.00001 -2.15465 D66 0.94685 0.00002 -0.00050 0.00000 -0.00050 0.94635 D67 -0.10835 -0.00007 -0.00129 0.00000 -0.00129 -0.10964 D68 2.99316 -0.00007 -0.00180 0.00000 -0.00180 2.99136 D69 0.00786 -0.00002 -0.00118 0.00000 -0.00118 0.00667 D70 -3.13425 -0.00002 -0.00144 0.00000 -0.00144 -3.13569 D71 3.13864 0.00001 0.00080 0.00000 0.00080 3.13944 D72 -0.00347 0.00001 0.00054 0.00000 0.00054 -0.00293 D73 3.13491 0.00001 0.00091 0.00000 0.00091 3.13582 D74 0.00223 0.00001 0.00091 0.00000 0.00091 0.00315 D75 0.00384 -0.00003 -0.00102 0.00000 -0.00102 0.00283 D76 -3.12883 -0.00003 -0.00102 0.00000 -0.00102 -3.12985 D77 -3.14091 0.00001 -0.00014 0.00000 -0.00014 -3.14105 D78 0.00149 0.00000 -0.00023 0.00000 -0.00023 0.00127 D79 0.00118 0.00001 0.00011 0.00000 0.00011 0.00130 D80 -3.13960 0.00000 0.00003 0.00000 0.00003 -3.13958 D81 -0.00200 0.00002 0.00083 0.00000 0.00083 -0.00117 D82 -3.14039 -0.00000 0.00018 0.00000 0.00018 -3.14021 D83 3.13059 0.00002 0.00083 0.00000 0.00083 3.13142 D84 -0.00779 0.00000 0.00017 0.00000 0.00017 -0.00762 D85 -0.00057 -0.00006 -0.00046 0.00000 -0.00046 -0.00103 D86 3.12600 0.00002 0.00284 0.00000 0.00285 3.12884 D87 -3.13374 -0.00005 -0.00187 0.00000 -0.00187 -3.13561 D88 -0.00717 0.00002 0.00143 0.00000 0.00143 -0.00573 D89 3.07460 -0.00004 0.01259 0.00000 0.01259 3.08719 D90 -0.06946 -0.00000 0.01417 0.00000 0.01417 -0.05529 D91 -0.07580 -0.00004 0.01406 0.00000 0.01406 -0.06174 D92 3.06332 -0.00000 0.01564 0.00000 0.01564 3.07896 D93 3.14104 0.00002 0.00057 0.00000 0.00057 -3.14157 D94 0.00092 -0.00001 -0.00034 0.00000 -0.00034 0.00059 D95 -0.00136 0.00003 0.00066 0.00000 0.00066 -0.00070 D96 -3.14149 -0.00001 -0.00025 0.00000 -0.00025 3.14145 D97 -3.14063 -0.00004 -0.00104 0.00000 -0.00104 3.14152 D98 -0.00052 0.00000 -0.00012 0.00000 -0.00012 -0.00064 D99 -0.00220 -0.00002 -0.00039 0.00000 -0.00039 -0.00259 D100 3.13791 0.00002 0.00053 0.00000 0.00053 3.13843 D101 3.13547 0.00002 0.00182 0.00000 0.00182 3.13729 D102 -0.01105 0.00003 0.00340 0.00000 0.00339 -0.00766 D103 -0.00369 -0.00001 0.00026 0.00000 0.00026 -0.00343 D104 3.13297 -0.00000 0.00184 0.00000 0.00184 3.13481 D105 -3.13559 -0.00002 -0.00187 0.00000 -0.00187 -3.13747 D106 0.00361 -0.00001 -0.00143 0.00000 -0.00143 0.00218 D107 0.00360 0.00001 -0.00034 0.00000 -0.00034 0.00326 D108 -3.14038 0.00003 0.00010 0.00000 0.00010 -3.14028 D109 0.00144 0.00000 0.00005 0.00000 0.00005 0.00149 D110 3.14094 0.00000 0.00029 0.00000 0.00029 3.14123 D111 -3.13531 -0.00001 -0.00150 0.00000 -0.00150 -3.13681 D112 0.00419 -0.00000 -0.00126 0.00000 -0.00126 0.00293 D113 -0.00127 0.00000 0.00011 0.00000 0.00011 -0.00116 D114 3.13966 0.00000 0.00059 0.00000 0.00059 3.14025 D115 -3.14046 -0.00001 -0.00034 0.00000 -0.00034 -3.14080 D116 0.00047 -0.00001 0.00015 0.00000 0.00014 0.00062 D117 0.00097 0.00002 -0.00028 0.00000 -0.00028 0.00069 D118 3.14110 0.00002 -0.00029 0.00000 -0.00029 3.14081 D119 -3.13854 0.00001 -0.00052 0.00000 -0.00052 -3.13906 D120 0.00160 0.00001 -0.00053 0.00000 -0.00053 0.00106 D121 -0.00106 -0.00002 0.00021 0.00000 0.00021 -0.00085 D122 -3.14118 -0.00002 0.00021 0.00000 0.00021 -3.14097 D123 3.14120 -0.00002 -0.00028 0.00000 -0.00028 3.14092 D124 0.00107 -0.00002 -0.00027 0.00000 -0.00027 0.00080 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.056640 0.001800 NO RMS Displacement 0.009101 0.001200 NO Predicted change in Energy=-1.012583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753074 -1.744210 2.530055 2 9 0 -3.578015 -1.167387 1.739673 3 9 0 -7.064294 -1.180148 -1.400160 4 8 0 -0.921778 0.314967 -1.302452 5 7 0 -2.139831 2.072654 0.736937 6 7 0 1.560013 -1.010859 0.204877 7 7 0 -1.825539 2.814942 -0.359568 8 7 0 -3.447384 3.830127 0.831503 9 7 0 8.720309 0.902266 -1.618054 10 6 0 -1.589192 -0.199788 -0.160755 11 6 0 -0.888995 -1.556671 0.215538 12 6 0 -1.450195 0.814741 1.008036 13 6 0 -3.076160 -0.463635 -0.482356 14 6 0 -0.814545 -2.512491 -0.988561 15 6 0 0.483257 -1.380795 0.826626 16 6 0 -3.992294 -0.931362 0.460886 17 6 0 -3.580674 -0.249899 -1.769826 18 6 0 2.667027 -0.973503 1.033652 19 6 0 -5.327457 -1.180013 0.189151 20 6 0 -4.914341 -0.483731 -2.097124 21 6 0 -3.108655 2.696754 1.430866 22 6 0 2.414839 -1.341411 2.332093 23 6 0 -5.761039 -0.945357 -1.104781 24 6 0 3.971479 -0.568302 0.479341 25 6 0 -2.638586 3.854876 -0.259138 26 6 0 5.112274 -0.451880 1.292689 27 6 0 4.096233 -0.289062 -0.891842 28 6 0 6.334374 -0.075080 0.759688 29 6 0 5.314451 0.089210 -1.436752 30 6 0 6.444955 0.198742 -0.613520 31 6 0 7.701915 0.588340 -1.167485 32 1 0 -1.515423 -2.020112 0.979225 33 1 0 -0.392743 1.033730 1.157644 34 1 0 -1.861799 0.414878 1.931878 35 1 0 -0.177011 -2.102150 -1.770562 36 1 0 -1.808613 -2.690684 -1.402248 37 1 0 -0.401287 -3.471851 -0.670546 38 1 0 -1.095280 1.272735 -1.350871 39 1 0 -2.902234 0.101904 -2.534637 40 1 0 -5.995979 -1.540854 0.959256 41 1 0 -5.287027 -0.314020 -3.098921 42 1 0 -3.523440 2.302592 2.345518 43 1 0 3.094791 -1.408170 3.166036 44 1 0 -2.642975 4.647703 -0.991428 45 1 0 5.051961 -0.653109 2.354589 46 1 0 3.225598 -0.373895 -1.527484 47 1 0 7.203278 0.010215 1.399962 48 1 0 5.394559 0.299872 -2.495873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440243 0.000000 3 F 8.767896 4.691786 0.000000 4 O 4.661915 4.302033 6.322612 0.000000 5 N 5.113963 3.683981 6.276802 2.955034 0.000000 6 N 2.568153 5.364645 8.774022 3.192043 4.845615 7 N 5.982059 4.830830 6.669942 2.820583 1.360917 8 N 7.183464 5.081041 6.570024 4.825847 2.192567 9 N 9.364159 12.915361 15.922865 9.665111 11.174007 10 C 3.887403 2.916039 5.698594 1.419115 2.504606 11 C 2.844038 3.115342 6.394260 2.410062 3.874074 12 C 3.703939 2.998623 6.426282 2.422262 1.459945 13 C 5.037611 2.384227 4.154632 2.433134 2.965831 14 C 3.927893 4.109663 6.403430 2.846849 5.075163 15 C 1.762539 4.168107 7.871744 3.063121 4.337620 16 C 5.240296 1.364783 3.600357 3.753767 3.540048 17 C 6.285166 3.627447 3.624587 2.758122 3.708658 18 C 2.548809 6.287814 10.033183 4.471808 5.698509 19 C 6.539954 2.337696 2.354255 4.885678 4.587033 20 C 7.424229 4.119971 2.364964 4.148491 4.718571 21 C 5.986930 3.904772 6.220302 4.233954 1.345235 22 C 1.721308 6.024578 10.188704 5.204471 5.911462 23 C 7.502257 3.592465 1.356780 5.004591 5.060975 24 C 3.993285 7.677382 11.211386 5.281943 6.662516 25 C 7.115667 5.486428 6.800022 4.070244 2.101723 26 C 4.712093 8.731143 12.492023 6.613063 7.699036 27 C 5.000356 8.160294 11.207577 5.070887 6.864337 28 C 6.088604 10.020426 13.616550 7.553562 8.742164 29 C 6.316894 9.525998 12.443710 6.241759 8.014068 30 C 6.786357 10.385747 13.602204 7.399791 8.890098 31 C 8.209689 11.780109 14.873555 8.629081 10.133607 32 H 2.761752 2.357902 6.095653 3.318292 4.147207 33 H 3.303537 3.915306 7.480188 2.616977 2.075734 34 H 3.443405 2.342200 6.380638 3.369646 2.062379 35 H 4.414577 4.976178 6.958588 2.572209 5.250638 36 H 4.787594 3.914445 5.468447 3.135343 5.232132 37 H 3.815906 4.605573 7.083778 3.874301 5.978719 38 H 5.251662 4.655064 6.453541 0.974559 2.467772 39 H 6.513104 4.509712 4.500382 2.342196 3.894653 40 H 6.932422 2.568089 2.615005 5.857210 5.289305 41 H 8.379358 5.202014 2.606654 4.762176 5.505894 42 H 5.890605 3.522893 6.220710 4.901732 2.134192 43 H 2.449701 6.827798 11.140429 6.250553 6.739282 44 H 8.049257 6.492186 7.326593 4.672457 3.141859 45 H 4.438662 8.667127 12.695651 7.070833 7.859291 46 H 4.945176 7.589011 10.322216 4.210214 6.316726 47 H 6.779399 10.850734 14.588395 8.568107 9.590983 48 H 7.140141 10.029944 12.594208 6.428110 8.388137 6 7 8 9 10 6 N 0.000000 7 N 5.139777 0.000000 8 N 6.992984 2.253804 0.000000 9 N 7.632363 10.791526 12.752469 0.000000 10 C 3.272462 3.030509 4.547271 10.470150 0.000000 11 C 2.509116 4.507645 5.995195 10.086980 1.572578 12 C 3.610987 2.451944 3.621116 10.504435 1.553918 13 C 4.718669 3.511153 4.505600 11.929467 1.544059 14 C 3.052494 5.458872 7.104455 10.147426 2.575642 15 C 1.297239 4.933741 6.527149 8.890324 2.581616 16 C 5.558774 4.404857 4.806877 13.011320 2.587767 17 C 5.559242 3.802969 4.840588 12.355755 2.560785 18 C 1.383382 6.039581 7.778287 6.869664 4.487833 19 C 6.889564 5.340803 5.389693 14.315781 3.880451 20 C 6.891613 4.841594 5.416474 13.713284 3.858337 21 C 6.086534 2.205903 1.326087 12.346679 3.637579 22 C 2.316256 6.519288 7.960040 7.771531 4.852819 23 C 7.437559 5.493937 5.648667 14.607758 4.341816 24 C 2.467055 6.764283 8.631902 5.395648 5.609509 25 C 6.443517 1.323856 1.358038 11.814781 4.189417 26 C 3.756908 7.844446 9.582068 4.829498 6.861902 27 C 2.855906 6.707126 8.766059 4.829981 5.732933 28 C 4.896736 8.728639 10.532739 3.507357 7.977823 29 C 4.242747 7.718121 9.793324 3.506252 7.026519 30 C 5.098586 8.678138 10.636420 2.584815 8.056758 31 C 6.493365 9.817478 11.781851 1.157016 9.378663 32 H 3.328140 5.026558 6.162758 10.957023 2.149087 33 H 2.983515 2.743639 4.154159 9.527303 2.165925 34 H 4.089505 3.318486 3.922860 11.172313 2.198008 35 H 2.847899 5.374601 7.256582 9.392129 2.864387 36 H 4.092957 5.603515 7.084927 11.127176 2.791776 37 H 3.266427 6.453601 8.053182 10.160422 3.518153 38 H 3.832196 1.973414 4.103097 9.826211 1.956694 39 H 5.353020 3.640161 5.052498 11.686069 2.729545 40 H 7.612029 6.172910 5.946351 15.138708 4.740533 41 H 7.634305 5.410763 6.000540 14.137814 4.724390 42 H 6.434499 3.234634 2.152066 12.945277 4.035421 43 H 3.358848 7.380664 8.699991 7.737706 5.870896 44 H 7.149515 2.103916 2.153737 11.981034 5.029776 45 H 4.116182 8.166642 9.729238 5.626532 7.115994 46 H 2.486156 6.086599 8.232090 5.641687 5.008040 47 H 5.858094 9.616756 11.329232 3.493646 8.932383 48 H 4.869888 7.938463 10.085340 3.491999 7.380732 11 12 13 14 15 11 C 0.000000 12 C 2.562537 0.000000 13 C 2.542730 2.549368 0.000000 14 C 1.539152 3.932038 3.093373 0.000000 15 C 1.512427 2.931130 3.901803 2.501985 0.000000 16 C 3.175165 3.132175 1.395627 3.833921 4.512905 17 C 3.590885 3.659087 1.399213 3.658027 4.953385 18 C 3.695225 4.488874 5.961749 4.310357 2.231054 19 C 4.454493 4.436527 2.456105 4.850657 5.849023 20 C 4.764768 4.829944 2.446791 4.706708 6.203797 21 C 4.949297 2.543865 3.694528 6.184885 5.467481 22 C 3.929563 4.619589 6.232390 4.777771 2.449284 23 C 5.084659 5.113249 2.797864 5.190107 6.550661 24 C 4.966959 5.620220 7.113722 5.370348 3.598396 25 C 5.707121 3.501489 4.346359 6.663523 6.191691 26 C 6.196455 6.689646 8.378626 6.676631 4.744250 27 C 5.261713 5.965801 7.186194 5.391543 4.147121 28 C 7.393800 7.839194 9.500094 7.752702 5.995410 29 C 6.627347 7.229372 8.462792 6.673403 5.533916 30 C 7.586544 8.083459 9.545029 7.758336 6.333310 31 C 8.962007 9.409850 10.850943 9.065168 7.743578 32 H 1.091058 2.835750 2.644757 2.146124 2.103980 33 H 2.800715 1.090203 3.483163 4.166508 2.589764 34 H 2.789117 1.087562 2.841652 4.265582 3.153619 35 H 2.179234 4.224909 3.570611 1.089199 2.775192 36 H 2.179200 4.269185 2.722613 1.091357 3.454903 37 H 2.165853 4.721516 4.029854 1.091919 2.719642 38 H 3.240637 2.429026 2.773659 3.812875 3.778160 39 H 3.790444 3.894495 2.135871 3.685629 4.995802 40 H 5.160877 5.120094 3.429867 5.620082 6.482569 41 H 5.645574 5.732581 3.428809 5.412023 7.060036 42 H 5.135272 2.881128 3.981073 6.452845 5.650486 43 H 4.959641 5.500472 7.230736 5.810603 3.506237 44 H 6.559533 4.484661 5.154860 7.389962 7.030038 45 H 6.378631 6.800428 8.611069 7.003560 4.872090 46 H 4.622441 5.450207 6.388466 4.602911 3.751816 47 H 8.327237 8.699625 10.461095 8.738111 6.886386 48 H 7.090949 7.706694 8.740153 6.980999 6.163159 16 17 18 19 20 16 C 0.000000 17 C 2.368522 0.000000 18 C 6.684040 6.885990 0.000000 19 C 1.385036 2.784592 8.041617 0.000000 20 C 2.755714 1.393007 8.216981 2.425392 0.000000 21 C 3.858096 4.376071 6.854712 4.636190 5.081604 22 C 6.687370 7.345972 1.372918 8.035010 8.606420 23 C 2.362195 2.383262 8.695170 1.384672 1.383742 24 C 7.972066 7.886390 1.474125 9.323551 9.252196 25 C 5.025837 4.474247 7.289313 5.725478 5.232663 26 C 9.155051 9.218847 2.513648 10.523115 10.584180 27 C 8.225977 7.727049 2.493716 9.527238 9.092912 28 C 10.366416 10.234118 3.785717 11.727944 11.613008 29 C 9.552910 8.907815 3.773739 10.839957 10.266086 30 C 10.553088 10.102057 4.284866 11.880022 11.476082 31 C 11.904437 11.329707 5.712658 13.218626 12.695806 32 H 2.754803 3.867324 4.311756 3.982660 4.834980 33 H 4.159787 4.514497 3.661496 5.494545 5.774170 34 H 2.918080 4.135102 4.821273 4.194229 5.134040 35 H 4.572361 3.875016 4.150424 5.587298 5.016793 36 H 3.366741 3.038543 5.377143 4.146919 3.872860 37 H 4.541977 4.658099 4.308200 5.500795 5.597468 38 H 4.066103 2.944676 4.988636 5.128251 4.269343 39 H 3.350974 1.081195 6.701184 3.865752 2.140785 40 H 2.152813 3.866284 8.681883 1.081753 3.410119 41 H 3.837925 2.163850 8.987773 3.400440 1.082263 42 H 3.772284 4.842989 7.125705 4.475816 5.425428 43 H 7.600787 8.382491 2.217877 8.935779 9.628169 44 H 5.920798 5.046948 7.993437 6.523992 5.719552 45 H 9.244571 9.575790 2.745075 10.615981 10.916667 46 H 7.507486 6.811713 2.689043 8.760788 8.160586 47 H 11.274275 11.243168 4.656121 12.645237 12.621818 48 H 9.918234 9.021319 4.638800 11.151727 10.346325 21 22 23 24 25 21 C 0.000000 22 C 6.901303 0.000000 23 C 5.170069 8.877721 0.000000 24 C 7.854571 2.540377 9.867802 0.000000 25 C 2.101982 7.697596 5.788529 7.987666 0.000000 26 C 8.804355 3.024530 11.145417 1.405881 9.001786 27 C 8.137597 3.785272 9.881390 1.404878 7.932863 28 C 9.864296 4.408946 12.269174 2.430048 9.848683 29 C 9.272067 4.965744 11.128656 2.430495 8.877939 30 C 10.084198 5.224036 12.269335 2.810834 9.798144 31 C 11.316593 6.627531 13.550177 4.238633 10.882156 32 H 4.999119 4.211632 4.850096 5.697696 6.108234 33 H 3.196322 3.860459 6.152556 4.698195 3.874267 34 H 2.648135 4.640513 5.125973 6.091276 4.151811 35 H 6.470947 4.912046 5.741323 4.962331 6.620416 36 H 6.224237 5.796843 4.330857 6.438505 6.696261 37 H 7.056732 4.635211 5.941268 5.373446 7.671746 38 H 3.717468 5.720045 5.172021 5.693078 3.200176 39 H 4.743530 7.351156 3.363630 7.535329 4.396841 40 H 5.149405 8.524454 2.161032 10.026286 6.470740 41 H 5.859099 9.479989 2.144731 9.929177 5.697219 42 H 1.078887 6.967216 5.240285 8.240052 3.158605 43 H 7.638321 1.078078 9.842753 2.948269 8.503122 44 H 3.144928 8.514503 6.404490 8.551074 1.079279 45 H 8.869639 2.725560 11.356655 2.165915 9.289672 46 H 7.635672 4.060758 9.014704 2.149763 7.340290 47 H 10.656192 5.062105 13.238594 3.409802 10.695622 48 H 9.667935 5.906081 11.310751 3.410393 9.064902 26 27 28 29 30 26 C 0.000000 27 C 2.414752 0.000000 28 C 1.385495 2.789734 0.000000 29 C 2.789893 1.387108 2.427259 0.000000 30 C 2.415157 2.414935 1.404603 1.402765 0.000000 31 C 3.720317 3.721123 2.454444 2.453900 1.427800 32 H 6.817917 6.163450 8.090158 7.545420 8.415924 33 H 5.703551 5.108922 6.829490 6.339958 7.112549 34 H 7.056737 6.630767 8.294054 7.934248 8.690681 35 H 6.331149 4.724411 7.273879 5.921963 7.105159 36 H 7.757165 6.394960 8.821767 7.646374 8.780220 37 H 6.585885 5.514237 7.678069 6.777749 7.768368 38 H 6.963938 5.440747 7.840333 6.518646 7.651947 39 H 8.898733 7.199318 9.808100 8.289718 9.543061 40 H 11.166483 10.336648 12.418773 11.675777 12.660042 41 H 11.289407 9.639367 12.247568 10.738563 12.003314 42 H 9.125301 8.675055 10.263755 9.864732 10.609005 43 H 2.914474 4.326854 4.250004 5.324913 5.300077 44 H 9.558600 8.354549 10.293876 9.181437 10.125539 45 H 1.082480 3.403713 2.126595 3.872235 3.387589 46 H 3.393966 1.081315 3.871038 2.141496 3.395218 47 H 2.144140 3.872423 1.082692 3.408938 2.159794 48 H 3.872727 2.146021 3.409182 1.082836 2.157964 31 32 33 34 35 31 C 0.000000 32 H 9.816910 0.000000 33 H 8.433747 3.258557 0.000000 34 H 10.054888 2.637556 1.772157 0.000000 35 H 8.347450 3.059315 4.295890 4.783513 0.000000 36 H 10.062666 2.491393 4.735925 4.556724 1.773175 37 H 9.077113 2.463857 4.862367 4.900242 1.770993 38 H 8.825682 4.055701 2.615975 3.478492 3.522670 39 H 10.702977 4.332831 4.560568 4.596762 3.587269 40 H 14.024579 4.506159 6.169610 4.675716 6.451926 41 H 13.162725 5.810940 6.624861 6.129634 5.574424 42 H 11.886482 4.958292 3.580826 2.548649 6.895103 43 H 6.632575 5.139133 4.707378 5.423507 5.962910 44 H 11.114233 7.043764 4.768947 5.203149 7.228315 45 H 4.579133 6.847690 5.824338 7.008521 6.816065 46 H 4.592702 5.609894 4.720562 6.202496 3.824095 47 H 2.678554 8.961864 7.668497 9.089682 8.305599 48 H 2.678007 8.075053 6.883284 8.501349 6.110497 36 37 38 39 40 36 H 0.000000 37 H 1.768099 0.000000 38 H 4.027427 4.843094 0.000000 39 H 3.205754 4.743553 2.457078 0.000000 40 H 4.942959 6.138858 6.104901 4.947444 0.000000 41 H 4.541651 6.303916 4.810844 2.485688 4.298434 42 H 6.474502 7.224173 4.540909 5.389326 4.775693 43 H 6.823300 5.585759 6.719106 8.410845 9.355724 44 H 7.397084 8.429430 3.730277 4.807598 7.303837 45 H 8.082884 6.843586 7.431546 9.367166 11.171035 46 H 5.543147 4.846233 4.627371 6.228248 9.622014 47 H 9.816385 8.616333 8.833295 10.844854 13.297384 48 H 7.875603 7.151891 6.661494 8.299245 12.044523 41 42 43 44 45 41 H 0.000000 42 H 6.292759 0.000000 43 H 10.521489 7.631774 0.000000 44 H 6.004268 4.172526 9.320947 0.000000 45 H 11.694034 9.070488 2.249240 9.925043 0.000000 46 H 8.656661 8.228805 4.807907 7.742348 4.299309 47 H 13.279789 11.009612 4.691535 11.143328 2.445297 48 H 10.716194 10.343145 6.345357 9.261152 4.955050 46 47 48 46 H 0.000000 47 H 4.953728 0.000000 48 H 2.469034 4.304985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699112 0.0615155 0.0587113 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.5887427214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.52D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000429 0.000852 -0.000075 Rot= 1.000000 0.000140 0.000064 -0.000038 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1644 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 376. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82532536 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000113628 0.000041470 -0.000038904 2 9 0.000014897 -0.000033340 -0.000000747 3 9 -0.000170209 -0.000021179 -0.000033841 4 8 -0.000072006 0.000151360 0.000073055 5 7 -0.000011772 -0.000163555 0.000169290 6 7 0.000299718 0.000068755 -0.000156899 7 7 0.000297266 0.000028254 -0.000126533 8 7 -0.000231604 0.000313309 0.000017043 9 7 0.000087797 0.000095039 0.000037156 10 6 -0.000066614 -0.000103465 0.000178247 11 6 0.000037293 0.000130619 -0.000121768 12 6 -0.000065155 -0.000001410 -0.000151965 13 6 0.000058686 0.000067580 -0.000171069 14 6 -0.000016477 -0.000025458 0.000017008 15 6 -0.000167597 -0.000066944 0.000241290 16 6 0.000022796 0.000000128 0.000088608 17 6 0.000042545 0.000007702 0.000015449 18 6 -0.000072466 0.000036018 0.000009053 19 6 -0.000087462 0.000001487 -0.000037154 20 6 -0.000061268 -0.000016685 -0.000010188 21 6 0.000160084 -0.000097319 0.000019507 22 6 0.000032500 -0.000063443 -0.000042019 23 6 0.000212062 0.000013780 0.000050232 24 6 0.000096129 -0.000000989 -0.000004330 25 6 -0.000069047 -0.000207062 -0.000043723 26 6 -0.000072652 -0.000001964 -0.000038745 27 6 -0.000078411 -0.000086806 0.000126605 28 6 -0.000040256 0.000023968 -0.000110893 29 6 0.000034204 0.000023138 0.000022197 30 6 0.000013609 0.000042591 0.000170626 31 6 -0.000023708 -0.000137831 -0.000163101 32 1 -0.000009945 -0.000065947 0.000044061 33 1 -0.000009531 0.000036109 -0.000020662 34 1 0.000041088 -0.000024650 0.000011253 35 1 -0.000012838 0.000025094 0.000004307 36 1 -0.000013388 -0.000010578 -0.000005045 37 1 0.000022075 -0.000007124 -0.000011539 38 1 -0.000034549 -0.000063401 -0.000024142 39 1 0.000045788 0.000010397 0.000003266 40 1 0.000015880 -0.000001552 0.000001495 41 1 0.000014039 0.000006245 0.000005739 42 1 -0.000015919 0.000033036 0.000021390 43 1 0.000058088 0.000017150 -0.000008530 44 1 -0.000009756 0.000015302 0.000017830 45 1 -0.000067158 -0.000017699 0.000027174 46 1 -0.000047930 0.000015763 -0.000033483 47 1 0.000020384 0.000013539 -0.000014473 48 1 0.000014416 0.000000570 -0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313309 RMS 0.000088009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234341 RMS 0.000054364 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 35 DE= -9.45D-06 DEPred=-1.01D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 1.4142D-01 1.1279D-01 Trust test= 9.33D-01 RLast= 3.76D-02 DXMaxT set to 1.13D-01 ITU= 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00003 0.00041 0.00213 0.00391 0.00518 Eigenvalues --- 0.00712 0.00877 0.00897 0.01287 0.01414 Eigenvalues --- 0.01613 0.01744 0.01797 0.01967 0.02043 Eigenvalues --- 0.02053 0.02090 0.02111 0.02129 0.02141 Eigenvalues --- 0.02152 0.02162 0.02178 0.02191 0.02219 Eigenvalues --- 0.02229 0.02245 0.02280 0.02284 0.02359 Eigenvalues --- 0.02384 0.02413 0.02471 0.02861 0.03698 Eigenvalues --- 0.03964 0.04339 0.04836 0.04988 0.05224 Eigenvalues --- 0.05494 0.05675 0.05916 0.05964 0.06875 Eigenvalues --- 0.07151 0.08016 0.08097 0.09248 0.11085 Eigenvalues --- 0.12455 0.14213 0.14889 0.15758 0.15886 Eigenvalues --- 0.15978 0.15989 0.16002 0.16013 0.16017 Eigenvalues --- 0.16022 0.16041 0.16071 0.16441 0.17555 Eigenvalues --- 0.17650 0.17930 0.18976 0.19488 0.21535 Eigenvalues --- 0.21984 0.22412 0.22443 0.23361 0.23646 Eigenvalues --- 0.23979 0.24065 0.24799 0.24873 0.24941 Eigenvalues --- 0.25008 0.25043 0.25770 0.26082 0.26618 Eigenvalues --- 0.27210 0.28467 0.28670 0.29656 0.30204 Eigenvalues --- 0.31100 0.32449 0.32900 0.34009 0.34566 Eigenvalues --- 0.34677 0.34767 0.34887 0.34977 0.35304 Eigenvalues --- 0.35461 0.35610 0.35632 0.35706 0.35768 Eigenvalues --- 0.35784 0.35848 0.36076 0.36149 0.36383 Eigenvalues --- 0.37667 0.39232 0.40875 0.41772 0.42269 Eigenvalues --- 0.42413 0.43160 0.44085 0.44096 0.44758 Eigenvalues --- 0.45453 0.46165 0.46479 0.47528 0.47786 Eigenvalues --- 0.47923 0.48139 0.48733 0.49053 0.50449 Eigenvalues --- 0.51291 0.52035 0.53718 0.56925 0.59741 Eigenvalues --- 0.63061 0.78367 1.32885 Eigenvalue 1 is 3.41D-05 Eigenvector: D13 D15 D5 D6 D14 1 0.28053 0.26884 -0.25160 -0.23449 0.23373 D7 D90 D92 D89 D91 1 -0.21944 -0.21614 -0.21505 -0.20632 -0.20522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.04287100D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.21922 -0.46324 0.15060 1.09341 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03739117 RMS(Int)= 0.00067108 Iteration 2 RMS(Cart)= 0.00113953 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33072 -0.00006 -0.00029 -0.00135 -0.00164 3.32908 R2 3.25280 0.00007 0.00021 -0.00033 -0.00012 3.25268 R3 2.57907 0.00001 -0.00002 -0.00062 -0.00064 2.57842 R4 2.56394 0.00017 0.00051 0.00081 0.00133 2.56527 R5 2.68174 -0.00006 -0.00003 0.00100 0.00097 2.68271 R6 1.84165 -0.00006 0.00007 -0.00023 -0.00017 1.84148 R7 2.57176 0.00010 0.00048 -0.00003 0.00045 2.57221 R8 2.75890 -0.00013 -0.00003 0.00000 -0.00003 2.75887 R9 2.54213 0.00005 -0.00012 -0.00068 -0.00080 2.54133 R10 2.45143 0.00023 0.00037 0.00043 0.00081 2.45223 R11 2.61421 -0.00010 -0.00028 -0.00022 -0.00050 2.61371 R12 2.50172 0.00007 -0.00005 0.00005 0.00001 2.50173 R13 2.50594 0.00020 0.00044 0.00011 0.00055 2.50649 R14 2.56632 0.00009 0.00013 -0.00026 -0.00012 2.56620 R15 2.18644 0.00009 0.00003 0.00004 0.00007 2.18651 R16 2.97174 -0.00006 -0.00021 -0.00124 -0.00145 2.97029 R17 2.93648 -0.00011 -0.00019 -0.00033 -0.00052 2.93596 R18 2.91785 -0.00009 -0.00027 -0.00028 -0.00055 2.91730 R19 2.90858 0.00001 -0.00002 -0.00011 -0.00013 2.90844 R20 2.85807 -0.00001 -0.00006 0.00020 0.00015 2.85822 R21 2.06180 0.00006 0.00021 -0.00009 0.00012 2.06192 R22 2.06018 -0.00000 0.00003 -0.00011 -0.00008 2.06010 R23 2.05519 0.00000 0.00003 0.00010 0.00013 2.05532 R24 2.63735 0.00005 0.00011 0.00007 0.00018 2.63753 R25 2.64413 -0.00005 -0.00011 -0.00029 -0.00040 2.64373 R26 2.05829 -0.00000 -0.00003 0.00018 0.00015 2.05844 R27 2.06237 0.00002 0.00007 -0.00014 -0.00007 2.06230 R28 2.06343 0.00001 0.00004 -0.00009 -0.00006 2.06337 R29 2.61734 0.00005 0.00016 -0.00013 0.00003 2.61737 R30 2.63240 0.00003 0.00010 0.00020 0.00031 2.63271 R31 2.04316 0.00003 0.00005 -0.00004 0.00001 2.04317 R32 2.59444 -0.00003 -0.00012 0.00026 0.00013 2.59457 R33 2.78569 -0.00007 -0.00026 0.00014 -0.00013 2.78557 R34 2.61665 -0.00001 -0.00013 -0.00002 -0.00015 2.61650 R35 2.04422 -0.00001 -0.00003 -0.00002 -0.00005 2.04416 R36 2.61489 0.00001 -0.00004 -0.00040 -0.00044 2.61445 R37 2.04518 -0.00001 -0.00005 -0.00004 -0.00008 2.04510 R38 2.03880 0.00001 0.00006 -0.00017 -0.00011 2.03870 R39 2.03727 0.00003 0.00000 -0.00014 -0.00014 2.03713 R40 2.65673 -0.00012 -0.00028 0.00045 0.00017 2.65690 R41 2.65484 -0.00010 -0.00030 0.00001 -0.00029 2.65454 R42 2.03954 0.00000 0.00004 -0.00003 0.00001 2.03955 R43 2.61821 0.00006 0.00010 -0.00006 0.00004 2.61825 R44 2.04559 0.00003 0.00018 -0.00020 -0.00002 2.04557 R45 2.62125 0.00007 0.00018 -0.00007 0.00012 2.62137 R46 2.04339 0.00006 0.00022 -0.00009 0.00014 2.04353 R47 2.65431 -0.00006 -0.00016 0.00015 -0.00001 2.65431 R48 2.04599 0.00001 0.00001 -0.00003 -0.00002 2.04597 R49 2.65084 0.00000 0.00005 0.00009 0.00014 2.65098 R50 2.04626 0.00000 0.00002 -0.00004 -0.00002 2.04624 R51 2.69815 0.00009 0.00029 -0.00032 -0.00003 2.69812 A1 1.55919 -0.00003 -0.00004 0.00023 0.00018 1.55936 A2 1.88885 -0.00000 -0.00013 -0.00100 -0.00113 1.88773 A3 2.10654 -0.00023 -0.00066 0.00014 -0.00053 2.10601 A4 1.90593 0.00003 -0.00001 -0.00010 -0.00011 1.90582 A5 2.27070 0.00020 0.00068 -0.00002 0.00065 2.27135 A6 1.96576 -0.00008 -0.00022 -0.00066 -0.00088 1.96488 A7 1.79825 -0.00008 -0.00018 -0.00006 -0.00024 1.79801 A8 1.79921 -0.00014 -0.00030 -0.00032 -0.00062 1.79859 A9 1.87138 0.00008 -0.00005 -0.00055 -0.00060 1.87078 A10 1.90311 -0.00010 -0.00086 0.00042 -0.00043 1.90268 A11 1.92552 -0.00008 -0.00026 0.00001 -0.00026 1.92526 A12 1.92147 -0.00000 0.00048 -0.00026 0.00022 1.92169 A13 1.90836 -0.00002 0.00017 0.00071 0.00088 1.90924 A14 1.93303 0.00011 0.00050 -0.00033 0.00017 1.93321 A15 1.94999 -0.00000 -0.00017 0.00037 0.00020 1.95019 A16 1.98267 0.00000 -0.00015 -0.00008 -0.00022 1.98245 A17 1.85287 0.00002 0.00047 -0.00043 0.00004 1.85291 A18 1.92241 0.00001 0.00027 -0.00004 0.00024 1.92265 A19 1.88764 -0.00001 -0.00020 -0.00007 -0.00026 1.88738 A20 1.86243 -0.00002 -0.00024 0.00022 -0.00002 1.86241 A21 1.96126 -0.00018 -0.00025 -0.00032 -0.00057 1.96069 A22 1.88661 -0.00000 -0.00039 0.00015 -0.00024 1.88637 A23 1.87104 0.00011 0.00063 -0.00006 0.00057 1.87161 A24 1.89771 0.00004 -0.00021 -0.00005 -0.00027 1.89745 A25 1.94446 0.00006 0.00028 0.00052 0.00080 1.94526 A26 1.90115 -0.00003 -0.00007 -0.00025 -0.00032 1.90084 A27 2.15156 0.00003 -0.00019 -0.00080 -0.00099 2.15056 A28 2.10922 -0.00008 0.00003 0.00044 0.00047 2.10969 A29 2.02237 0.00005 0.00016 0.00036 0.00052 2.02290 A30 1.93481 -0.00004 -0.00032 0.00086 0.00054 1.93535 A31 1.93251 0.00001 0.00002 -0.00016 -0.00014 1.93237 A32 1.91354 0.00002 0.00021 -0.00062 -0.00041 1.91313 A33 1.89917 0.00001 -0.00000 -0.00011 -0.00011 1.89907 A34 1.89502 0.00000 0.00000 0.00006 0.00006 1.89508 A35 1.88775 -0.00000 0.00009 -0.00004 0.00005 1.88780 A36 1.97681 0.00003 0.00013 0.00046 0.00059 1.97740 A37 2.10066 -0.00002 -0.00003 -0.00021 -0.00024 2.10042 A38 2.20510 -0.00001 -0.00012 -0.00025 -0.00037 2.20473 A39 2.08514 0.00002 -0.00002 -0.00014 -0.00016 2.08499 A40 2.03242 0.00003 0.00013 0.00041 0.00054 2.03296 A41 2.16562 -0.00005 -0.00011 -0.00027 -0.00038 2.16524 A42 2.13621 -0.00001 -0.00010 -0.00005 -0.00015 2.13605 A43 2.06500 -0.00003 -0.00015 0.00051 0.00036 2.06537 A44 2.08194 0.00004 0.00025 -0.00046 -0.00021 2.08173 A45 1.99585 0.00006 0.00024 0.00034 0.00057 1.99642 A46 2.08319 -0.00006 -0.00038 0.00042 0.00005 2.08324 A47 2.20413 -0.00001 0.00014 -0.00076 -0.00060 2.20352 A48 2.04291 -0.00001 -0.00009 -0.00025 -0.00034 2.04257 A49 2.11292 -0.00001 -0.00008 0.00010 0.00002 2.11294 A50 2.12735 0.00002 0.00018 0.00015 0.00032 2.12768 A51 2.06386 -0.00001 -0.00004 -0.00044 -0.00049 2.06337 A52 2.11865 -0.00001 -0.00005 -0.00009 -0.00014 2.11851 A53 2.10068 0.00002 0.00010 0.00053 0.00063 2.10130 A54 1.92551 0.00005 0.00015 0.00037 0.00053 1.92604 A55 2.14683 0.00002 0.00024 -0.00002 0.00023 2.14706 A56 2.21083 -0.00006 -0.00039 -0.00036 -0.00075 2.21007 A57 1.92710 0.00001 -0.00009 -0.00036 -0.00045 1.92665 A58 2.10068 0.00005 0.00065 0.00020 0.00087 2.10155 A59 2.25535 -0.00006 -0.00056 0.00017 -0.00037 2.25498 A60 2.06564 -0.00002 -0.00010 -0.00037 -0.00047 2.06516 A61 2.08215 -0.00001 -0.00009 -0.00028 -0.00036 2.08178 A62 2.13540 0.00003 0.00019 0.00065 0.00083 2.13624 A63 2.12147 -0.00000 0.00013 -0.00026 -0.00012 2.12135 A64 2.09465 -0.00005 -0.00043 0.00014 -0.00028 2.09437 A65 2.06706 0.00005 0.00029 0.00011 0.00040 2.06746 A66 1.99586 0.00014 0.00033 0.00012 0.00045 1.99631 A67 2.12712 -0.00005 -0.00000 -0.00016 -0.00016 2.12696 A68 2.16020 -0.00009 -0.00033 0.00004 -0.00029 2.15991 A69 2.11263 -0.00001 -0.00011 -0.00003 -0.00014 2.11249 A70 2.10241 -0.00006 -0.00039 -0.00002 -0.00040 2.10201 A71 2.06814 0.00007 0.00049 0.00005 0.00055 2.06869 A72 2.11251 -0.00003 -0.00026 0.00004 -0.00022 2.11230 A73 2.07905 0.00002 -0.00013 0.00041 0.00028 2.07933 A74 2.09162 0.00001 0.00039 -0.00045 -0.00006 2.09156 A75 2.09274 0.00002 0.00009 -0.00032 -0.00023 2.09250 A76 2.09650 0.00002 0.00009 -0.00002 0.00007 2.09657 A77 2.09395 -0.00004 -0.00018 0.00034 0.00016 2.09411 A78 2.09271 0.00002 0.00016 -0.00028 -0.00012 2.09259 A79 2.09701 0.00000 0.00012 -0.00012 0.00000 2.09701 A80 2.09347 -0.00003 -0.00029 0.00040 0.00011 2.09358 A81 2.08872 -0.00005 -0.00017 0.00048 0.00031 2.08903 A82 2.09649 0.00007 0.00017 -0.00003 0.00014 2.09663 A83 2.09797 -0.00002 -0.00001 -0.00045 -0.00045 2.09752 A84 3.14286 -0.00014 -0.00067 -0.00360 -0.00427 3.13859 A85 3.14370 -0.00014 -0.00166 -0.00069 -0.00235 3.14135 D1 0.01036 -0.00002 -0.00078 -0.00000 -0.00079 0.00957 D2 3.11636 -0.00002 -0.00136 0.00022 -0.00114 3.11522 D3 -0.00488 0.00002 0.00008 -0.00007 0.00001 -0.00488 D4 -3.13596 0.00000 -0.00719 -0.00003 -0.00721 3.14001 D5 -2.77367 -0.00003 -0.00183 -0.00167 -0.00350 -2.77717 D6 -0.69371 -0.00004 -0.00175 -0.00207 -0.00382 -0.69753 D7 1.43285 -0.00002 -0.00186 -0.00219 -0.00405 1.42880 D8 -3.13783 -0.00009 -0.00202 -0.00146 -0.00347 -3.14130 D9 -0.00239 -0.00008 -0.00070 0.00031 -0.00039 -0.00278 D10 -1.00906 0.00006 0.00251 0.00001 0.00252 -1.00654 D11 1.08513 -0.00001 0.00184 -0.00016 0.00168 1.08681 D12 3.13212 0.00002 0.00189 -0.00040 0.00149 3.13360 D13 2.14012 0.00005 0.00089 -0.00217 -0.00128 2.13885 D14 -2.04888 -0.00002 0.00022 -0.00233 -0.00212 -2.05099 D15 -0.00189 0.00001 0.00027 -0.00258 -0.00231 -0.00420 D16 -0.00091 0.00006 0.00046 0.00010 0.00056 -0.00035 D17 -3.13717 0.00002 0.00009 0.00039 0.00047 -3.13670 D18 3.13378 0.00007 0.00193 0.00208 0.00401 3.13779 D19 -0.00249 0.00003 0.00156 0.00237 0.00393 0.00144 D20 -0.01281 0.00001 0.00127 0.00008 0.00134 -0.01146 D21 -3.11628 0.00002 0.00188 -0.00016 0.00172 -3.11456 D22 0.00910 0.00001 -0.00123 -0.00014 -0.00137 0.00773 D23 -3.13899 -0.00000 0.00293 0.00014 0.00308 -3.13591 D24 0.00499 0.00008 0.00073 -0.00062 0.00011 0.00510 D25 -3.13859 0.00001 -0.00007 0.00006 -0.00001 -3.13860 D26 0.00369 -0.00001 -0.00001 -0.00044 -0.00046 0.00323 D27 3.13972 0.00003 0.00038 -0.00075 -0.00037 3.13935 D28 -0.00555 -0.00004 -0.00047 0.00068 0.00021 -0.00534 D29 3.13807 0.00003 0.00035 -0.00001 0.00034 3.13841 D30 -0.92153 -0.00001 -0.00075 0.00036 -0.00039 -0.92192 D31 1.26637 0.00000 -0.00063 0.00055 -0.00008 1.26628 D32 -2.97559 -0.00001 -0.00070 0.00050 -0.00021 -2.97580 D33 -2.98963 0.00005 0.00005 0.00032 0.00036 -2.98927 D34 -0.80174 0.00007 0.00016 0.00051 0.00067 -0.80107 D35 1.23948 0.00006 0.00009 0.00046 0.00055 1.24003 D36 1.16617 -0.00007 -0.00100 0.00044 -0.00056 1.16561 D37 -2.92913 -0.00005 -0.00088 0.00063 -0.00025 -2.92938 D38 -0.88790 -0.00007 -0.00096 0.00058 -0.00038 -0.88827 D39 1.14138 -0.00011 -0.00063 0.00046 -0.00017 1.14122 D40 -0.94635 -0.00002 0.00016 0.00050 0.00067 -0.94568 D41 -3.04173 -0.00005 0.00021 0.00053 0.00074 -3.04099 D42 -3.09329 -0.00007 -0.00091 -0.00012 -0.00103 -3.09432 D43 1.10217 0.00003 -0.00013 -0.00007 -0.00020 1.10197 D44 -0.99322 -0.00000 -0.00008 -0.00005 -0.00013 -0.99334 D45 -0.98062 -0.00002 -0.00005 0.00038 0.00033 -0.98029 D46 -3.06835 0.00007 0.00073 0.00043 0.00116 -3.06719 D47 1.11945 0.00005 0.00078 0.00045 0.00123 1.12068 D48 -3.10443 0.00003 0.00009 0.00032 0.00041 -3.10402 D49 0.04641 0.00003 0.00045 0.00001 0.00045 0.04686 D50 1.12474 -0.00002 0.00020 0.00057 0.00077 1.12551 D51 -2.00760 -0.00001 0.00056 0.00025 0.00081 -2.00679 D52 -0.99566 -0.00007 -0.00083 0.00064 -0.00019 -0.99585 D53 2.15518 -0.00007 -0.00048 0.00033 -0.00015 2.15503 D54 1.13299 -0.00001 -0.00303 -0.00063 -0.00365 1.12934 D55 -0.97666 -0.00000 -0.00283 -0.00095 -0.00378 -0.98044 D56 -3.05820 -0.00002 -0.00309 -0.00041 -0.00350 -3.06170 D57 -1.08784 -0.00002 -0.00292 -0.00078 -0.00370 -1.09154 D58 3.08569 -0.00001 -0.00272 -0.00111 -0.00383 3.08186 D59 1.00415 -0.00003 -0.00298 -0.00057 -0.00355 1.00061 D60 -3.11712 -0.00000 -0.00267 -0.00098 -0.00365 -3.12078 D61 1.05641 0.00001 -0.00247 -0.00131 -0.00378 1.05263 D62 -1.02513 -0.00000 -0.00273 -0.00077 -0.00350 -1.02863 D63 1.92600 -0.00002 -0.00206 -0.00168 -0.00374 1.92226 D64 -1.25619 -0.00003 -0.00271 -0.00142 -0.00412 -1.26031 D65 -2.15465 -0.00001 -0.00217 -0.00128 -0.00345 -2.15811 D66 0.94635 -0.00002 -0.00282 -0.00102 -0.00383 0.94251 D67 -0.10964 -0.00003 -0.00240 -0.00125 -0.00365 -0.11329 D68 2.99136 -0.00004 -0.00305 -0.00099 -0.00403 2.98732 D69 0.00667 -0.00002 -0.00019 -0.00028 -0.00047 0.00620 D70 -3.13569 0.00000 0.00004 -0.00028 -0.00025 -3.13594 D71 3.13944 -0.00002 -0.00053 0.00002 -0.00051 3.13893 D72 -0.00293 -0.00000 -0.00030 0.00002 -0.00029 -0.00321 D73 3.13582 -0.00000 -0.00014 0.00053 0.00039 3.13621 D74 0.00315 -0.00000 -0.00005 0.00065 0.00060 0.00375 D75 0.00283 0.00000 0.00019 0.00024 0.00043 0.00326 D76 -3.12985 0.00000 0.00028 0.00037 0.00064 -3.12920 D77 -3.14105 0.00002 0.00044 -0.00024 0.00020 -3.14085 D78 0.00127 0.00002 0.00025 -0.00019 0.00007 0.00133 D79 0.00130 0.00000 0.00022 -0.00024 -0.00003 0.00127 D80 -3.13958 -0.00000 0.00003 -0.00018 -0.00015 -3.13973 D81 -0.00117 -0.00000 0.00000 -0.00027 -0.00027 -0.00143 D82 -3.14021 -0.00000 -0.00011 0.00015 0.00004 -3.14017 D83 3.13142 -0.00000 -0.00009 -0.00039 -0.00048 3.13095 D84 -0.00762 -0.00000 -0.00020 0.00003 -0.00017 -0.00779 D85 -0.00103 -0.00002 0.00060 0.00012 0.00073 -0.00031 D86 3.12884 -0.00000 0.00869 0.00008 0.00878 3.13762 D87 -3.13561 -0.00001 -0.00389 -0.00018 -0.00407 -3.13968 D88 -0.00573 0.00001 0.00419 -0.00022 0.00397 -0.00176 D89 3.08719 -0.00002 0.06530 -0.00006 0.06524 -3.13076 D90 -0.05529 -0.00001 0.06680 -0.00052 0.06628 0.01098 D91 -0.06174 -0.00003 0.07000 0.00026 0.07026 0.00852 D92 3.07896 -0.00003 0.07150 -0.00020 0.07130 -3.13292 D93 -3.14157 0.00000 0.00017 -0.00030 -0.00013 3.14149 D94 0.00059 0.00000 -0.00000 0.00022 0.00021 0.00080 D95 -0.00070 0.00001 0.00036 -0.00036 0.00000 -0.00070 D96 3.14145 0.00001 0.00019 0.00016 0.00034 -3.14139 D97 3.14152 -0.00000 -0.00028 0.00055 0.00027 -3.14139 D98 -0.00064 -0.00000 -0.00010 0.00003 -0.00007 -0.00071 D99 -0.00259 -0.00000 -0.00016 0.00013 -0.00003 -0.00262 D100 3.13843 0.00000 0.00001 -0.00039 -0.00038 3.13806 D101 3.13729 0.00000 0.00455 -0.00006 0.00449 -3.14141 D102 -0.00766 -0.00000 0.00912 -0.00068 0.00844 0.00078 D103 -0.00343 -0.00000 0.00307 0.00039 0.00346 0.00004 D104 3.13481 -0.00000 0.00764 -0.00022 0.00742 -3.14096 D105 -3.13747 -0.00000 -0.00421 0.00021 -0.00400 -3.14147 D106 0.00218 0.00001 -0.00263 0.00017 -0.00246 -0.00028 D107 0.00326 0.00000 -0.00276 -0.00024 -0.00300 0.00027 D108 -3.14028 0.00001 -0.00118 -0.00028 -0.00146 3.14145 D109 0.00149 -0.00000 -0.00139 -0.00025 -0.00164 -0.00015 D110 3.14123 -0.00000 0.00076 -0.00030 0.00046 -3.14149 D111 -3.13681 -0.00000 -0.00586 0.00035 -0.00551 3.14086 D112 0.00293 0.00000 -0.00372 0.00030 -0.00342 -0.00049 D113 -0.00116 0.00000 0.00076 -0.00006 0.00070 -0.00046 D114 3.14025 -0.00000 0.00147 -0.00010 0.00138 -3.14156 D115 -3.14080 -0.00001 -0.00083 -0.00002 -0.00084 3.14155 D116 0.00062 -0.00001 -0.00012 -0.00005 -0.00017 0.00044 D117 0.00069 0.00001 -0.00068 -0.00005 -0.00073 -0.00004 D118 3.14081 0.00001 0.00011 0.00001 0.00012 3.14093 D119 -3.13906 0.00000 -0.00282 -0.00000 -0.00282 3.14130 D120 0.00106 0.00001 -0.00203 0.00006 -0.00197 -0.00091 D121 -0.00085 -0.00001 0.00098 0.00021 0.00119 0.00034 D122 -3.14097 -0.00001 0.00020 0.00014 0.00034 -3.14063 D123 3.14092 -0.00000 0.00028 0.00024 0.00052 3.14144 D124 0.00080 -0.00001 -0.00051 0.00018 -0.00033 0.00047 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.253384 0.001800 NO RMS Displacement 0.037574 0.001200 NO Predicted change in Energy=-6.159405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751669 -1.725199 2.539419 2 9 0 -3.576671 -1.158259 1.745039 3 9 0 -7.064114 -1.186625 -1.393862 4 8 0 -0.920823 0.306579 -1.304402 5 7 0 -2.139121 2.075066 0.723872 6 7 0 1.561190 -1.012864 0.208561 7 7 0 -1.825662 2.808708 -0.378970 8 7 0 -3.450028 3.831170 0.802929 9 7 0 8.718356 0.913872 -1.611991 10 6 0 -1.588963 -0.202186 -0.159809 11 6 0 -0.888571 -1.556173 0.223280 12 6 0 -1.449859 0.818728 1.003030 13 6 0 -3.075603 -0.466987 -0.480738 14 6 0 -0.813855 -2.518432 -0.975571 15 6 0 0.483590 -1.376258 0.833587 16 6 0 -3.991580 -0.929066 0.465576 17 6 0 -3.579783 -0.260380 -1.769274 18 6 0 2.667597 -0.971570 1.037521 19 6 0 -5.326914 -1.178500 0.195328 20 6 0 -4.913799 -0.495171 -2.095149 21 6 0 -3.108765 2.703403 1.411990 22 6 0 2.414343 -1.327610 2.339132 23 6 0 -5.760038 -0.950586 -1.099876 24 6 0 3.972347 -0.569333 0.481933 25 6 0 -2.640807 3.847828 -0.287472 26 6 0 5.129096 -0.523899 1.279820 27 6 0 4.080564 -0.219855 -0.874312 28 6 0 6.350201 -0.144040 0.746652 29 6 0 5.297746 0.161696 -1.419406 30 6 0 6.443688 0.202673 -0.611268 31 6 0 7.699338 0.595643 -1.165778 32 1 0 -1.514819 -2.015972 0.989405 33 1 0 -0.392383 1.038571 1.150883 34 1 0 -1.860870 0.424654 1.929698 35 1 0 -0.179564 -2.110858 -1.761756 36 1 0 -1.808353 -2.702170 -1.385686 37 1 0 -0.396842 -3.474519 -0.652738 38 1 0 -1.097606 1.263324 -1.359000 39 1 0 -2.901261 0.086259 -2.536377 40 1 0 -5.995520 -1.534870 0.967400 41 1 0 -5.286270 -0.331042 -3.097908 42 1 0 -3.523058 2.316837 2.330034 43 1 0 3.092901 -1.381873 3.175018 44 1 0 -2.646398 4.634435 -1.026439 45 1 0 5.082427 -0.787194 2.328743 46 1 0 3.197802 -0.251066 -1.498135 47 1 0 7.231675 -0.114328 1.374601 48 1 0 5.364969 0.428254 -2.466754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437002 0.000000 3 F 8.766255 4.692096 0.000000 4 O 4.658359 4.300973 6.322791 0.000000 5 N 5.108316 3.682896 6.275268 2.953928 0.000000 6 N 2.568199 5.364654 8.774612 3.192237 4.846974 7 N 5.976282 4.828485 6.665889 2.817056 1.361157 8 N 7.179337 5.079174 6.562452 4.822909 2.192858 9 N 9.363066 12.912438 15.923128 9.663187 11.166442 10 C 3.883808 2.914362 5.698183 1.419628 2.503886 11 C 2.843143 3.114477 6.394454 2.409294 3.873031 12 C 3.698484 2.997062 6.425448 2.422068 1.459930 13 C 5.035123 2.383906 4.154503 2.433085 2.964813 14 C 3.928772 4.109129 6.404249 2.846096 5.073920 15 C 1.761673 4.167011 7.871805 3.061913 4.336160 16 C 5.237659 1.364442 3.600599 3.753557 3.538804 17 C 6.282675 3.627201 3.624835 2.758191 3.707504 18 C 2.548418 6.286995 10.033148 4.471579 5.699553 19 C 6.537799 2.337811 2.354455 4.885518 4.585529 20 C 7.422245 4.120029 2.365114 4.148728 4.717186 21 C 5.982187 3.904137 6.216905 4.232096 1.344813 22 C 1.721242 6.022779 10.188045 5.202811 5.909425 23 C 7.499788 3.592180 1.357482 5.004028 5.058821 24 C 3.992749 7.676584 11.211740 5.282171 6.663439 25 C 7.110473 5.483415 6.792308 4.066071 2.101711 26 C 4.710793 8.741236 12.500486 6.630944 7.738907 27 C 5.000116 8.147076 11.198590 5.047374 6.819482 28 C 6.087499 10.028370 13.623973 7.568201 8.774597 29 C 6.316604 9.513741 12.435200 6.221319 7.972554 30 C 6.785470 10.383252 13.601593 7.397787 8.885554 31 C 8.208831 11.776986 14.872391 8.626120 10.126932 32 H 2.761170 2.357517 6.096101 3.317925 4.146909 33 H 3.297774 3.913920 7.479252 2.616005 2.075513 34 H 3.437875 2.341726 6.380910 3.370019 2.062838 35 H 4.417696 4.974474 6.956046 2.569561 5.247874 36 H 4.786924 3.913062 5.469915 3.137976 5.232746 37 H 3.816945 4.607136 7.087752 3.872457 5.977331 38 H 5.248692 4.652406 6.450014 0.974471 2.466178 39 H 6.510682 4.509492 4.500546 2.342742 3.894282 40 H 6.930514 2.568538 2.615096 5.857010 5.287983 41 H 8.377341 5.202034 2.607015 4.762390 5.504535 42 H 5.886866 3.524398 6.219383 4.901213 2.133891 43 H 2.450147 6.824810 11.139018 6.247083 6.732948 44 H 8.044075 6.488590 7.316826 4.667462 3.141860 45 H 4.436181 8.686678 12.710460 7.101767 7.932143 46 H 4.945551 7.565359 10.305001 4.160717 6.231448 47 H 6.778066 10.864960 14.600814 8.591707 9.645139 48 H 7.140145 10.010452 12.579389 6.393516 8.318861 6 7 8 9 10 6 N 0.000000 7 N 5.140075 0.000000 8 N 6.995015 2.254080 0.000000 9 N 7.632283 10.783647 12.744097 0.000000 10 C 3.273585 3.028125 4.545149 10.468774 0.000000 11 C 2.509329 4.504779 5.993373 10.087734 1.571810 12 C 3.612801 2.451769 3.621535 10.499523 1.553644 13 C 4.719424 3.507547 4.501349 11.928284 1.543766 14 C 3.051187 5.455100 7.101402 10.151295 2.575123 15 C 1.297665 4.931215 6.526223 8.890271 2.580844 16 C 5.559347 4.401752 4.802804 13.009811 2.586896 17 C 5.559466 3.798577 4.834650 12.355072 2.560689 18 C 1.383118 6.040391 7.781174 6.869242 4.488190 19 C 6.890108 5.337267 5.384113 14.314818 3.879638 20 C 6.892066 4.837095 5.409132 13.713296 3.858228 21 C 6.088297 2.205670 1.326376 12.338057 3.636316 22 C 2.316521 6.517273 7.960136 7.770212 4.851571 23 C 7.437490 5.489200 5.641099 14.606928 4.340702 24 C 2.466806 6.765295 8.634761 5.395277 5.610240 25 C 6.444312 1.323859 1.357972 11.806482 4.186321 26 C 3.757211 7.888378 9.633038 4.828307 6.878106 27 C 2.854597 6.655905 8.713997 4.831006 5.714400 28 C 4.896839 8.765300 10.575914 3.505785 7.990956 29 C 4.241664 7.670210 9.743067 3.507624 7.010403 30 C 5.097886 8.673381 10.632571 2.584833 8.055508 31 C 6.492532 9.810318 11.775092 1.157053 9.376622 32 H 3.328329 5.024601 6.161889 10.957605 2.148491 33 H 2.985432 2.743742 4.155583 9.521270 2.165455 34 H 4.091365 3.318871 3.924205 11.167046 2.198386 35 H 2.849204 5.368787 7.251292 9.399170 2.862808 36 H 4.092578 5.602103 7.083055 11.132770 2.792997 37 H 3.261206 6.449451 8.050713 10.161937 3.517427 38 H 3.835033 1.969451 4.098982 9.825438 1.956326 39 H 5.353151 3.636351 5.047421 11.685672 2.730092 40 H 7.612634 6.169854 5.941461 15.137626 4.739662 41 H 7.634483 5.406151 5.992689 14.138150 4.724311 42 H 6.437169 3.234470 2.151880 12.936773 4.035532 43 H 3.358895 7.374554 8.695547 7.735092 5.867928 44 H 7.149896 2.103830 2.153519 11.972597 5.026143 45 H 4.116456 8.245236 9.821414 5.625210 7.144408 46 H 2.484279 5.987481 8.133460 5.643275 4.970575 47 H 5.858448 9.677525 11.401426 3.491009 8.953534 48 H 4.868559 7.856881 9.998741 3.494516 7.353681 11 12 13 14 15 11 C 0.000000 12 C 2.561876 0.000000 13 C 2.542651 2.549053 0.000000 14 C 1.539081 3.931412 3.093346 0.000000 15 C 1.512504 2.930000 3.901548 2.502195 0.000000 16 C 3.175002 3.131132 1.395723 3.834179 4.512489 17 C 3.590539 3.658786 1.399002 3.657747 4.952884 18 C 3.694736 4.489967 5.961884 4.308808 2.230526 19 C 4.454470 4.435409 2.455956 4.851198 5.848797 20 C 4.764798 4.829485 2.446647 4.707078 6.203677 21 C 4.948361 2.543858 3.692545 6.183415 5.466552 22 C 3.929162 4.617791 6.231520 4.777717 2.448845 23 C 5.084158 5.111783 2.797032 5.190213 6.549989 24 C 4.966818 5.621261 7.114127 5.369455 3.598085 25 C 5.703895 3.501313 4.340970 6.658866 6.189483 26 C 6.196304 6.720261 8.391656 6.662103 4.744088 27 C 5.261441 5.932002 7.171241 5.408240 4.146374 28 C 7.393772 7.863434 9.510866 7.741285 5.995252 29 C 6.627217 7.199310 8.449219 6.688179 5.533297 30 C 7.586306 8.080444 9.543709 7.759450 6.332725 31 C 8.961695 9.405387 10.848862 9.066869 7.742925 32 H 1.091123 2.835477 2.645132 2.145914 2.104079 33 H 2.799884 1.090159 3.482608 4.165539 2.588321 34 H 2.789427 1.087630 2.842675 4.265980 3.152972 35 H 2.179618 4.223762 3.567963 1.089279 2.777628 36 H 2.179009 4.269802 2.724133 1.091320 3.454883 37 H 2.165468 4.720421 4.031202 1.091890 2.717907 38 H 3.239888 2.429184 2.770883 3.811721 3.778229 39 H 3.790014 3.894930 2.135913 3.684806 4.995280 40 H 5.160920 5.118958 3.429780 5.620692 6.482432 41 H 5.645440 5.732165 3.428573 5.412160 7.059774 42 H 5.136063 2.881566 3.981248 6.453420 5.650799 43 H 4.959360 5.495165 7.228555 5.812220 3.505829 44 H 6.555561 4.484425 5.148447 7.384057 7.027442 45 H 6.377862 6.856184 8.634186 6.977236 4.871529 46 H 4.622231 5.385261 6.359035 4.637609 3.750990 47 H 8.327235 8.739433 10.478865 8.719724 6.886350 48 H 7.090910 7.657268 8.717165 7.006030 6.162498 16 17 18 19 20 16 C 0.000000 17 C 2.368813 0.000000 18 C 6.683829 6.885756 0.000000 19 C 1.385051 2.784793 8.041412 0.000000 20 C 2.756096 1.393170 8.216942 2.425673 0.000000 21 C 3.856150 4.373363 6.856530 4.633532 5.078292 22 C 6.686172 7.344897 1.372987 8.034001 8.605665 23 C 2.361895 2.382853 8.694477 1.384592 1.383507 24 C 7.972065 7.886574 1.474058 9.323598 9.252591 25 C 5.020994 4.467077 7.291183 5.719462 5.224541 26 C 9.165909 9.230979 2.513582 10.532462 10.594856 27 C 8.213270 7.712556 2.493323 9.516500 9.081014 28 C 10.375342 10.244413 3.785629 11.735804 11.622256 29 C 9.541200 8.894440 3.773389 10.829907 10.254938 30 C 10.551552 10.100761 4.284416 11.878776 11.475252 31 C 11.902253 11.327645 5.712189 13.216786 12.694284 32 H 2.755015 3.867362 4.311112 3.982962 4.835326 33 H 4.158781 4.513768 3.662922 5.493458 5.773413 34 H 2.918242 4.135979 4.822078 4.194234 5.134769 35 H 4.570461 3.871152 4.152138 5.585220 5.013440 36 H 3.367129 3.040961 5.375968 4.147463 3.875304 37 H 4.544458 4.659233 4.302617 5.504228 5.599997 38 H 4.063341 2.941292 4.991475 5.124987 4.265859 39 H 3.351328 1.081201 6.701039 3.865956 2.140806 40 H 2.152812 3.866458 8.681694 1.081724 3.410323 41 H 3.838265 2.163877 8.987549 3.400772 1.082220 42 H 3.772479 4.842477 7.128003 4.475293 5.424371 43 H 7.598419 8.380243 2.217685 8.933823 9.626429 44 H 5.915079 5.038077 7.995359 6.516755 5.709300 45 H 9.264401 9.597143 2.744568 10.632919 10.935293 46 H 7.483519 6.783012 2.688827 8.740637 8.137204 47 H 11.289445 11.260234 4.656103 12.658645 12.637118 48 H 9.898783 8.998293 4.638455 11.134842 10.326853 21 22 23 24 25 21 C 0.000000 22 C 6.900244 0.000000 23 C 5.166271 8.876340 0.000000 24 C 7.856077 2.539991 9.867461 0.000000 25 C 2.101633 7.696671 5.780517 7.989812 0.000000 26 C 8.848463 3.022909 11.154293 1.405971 9.052060 27 C 8.090678 3.785451 9.870273 1.404723 7.878277 28 C 9.900639 4.407700 12.276729 2.430050 9.891545 29 C 9.227486 4.965749 11.118176 2.430262 8.825501 30 C 10.079513 5.223242 12.267831 2.810446 9.793878 31 C 11.309404 6.626800 13.548061 4.238229 10.875051 32 H 4.999174 4.211166 4.849951 5.697305 6.105933 33 H 3.196650 3.858557 6.150966 4.699332 3.875074 34 H 2.649143 4.638481 5.125730 6.091835 4.152381 35 H 6.467611 4.915192 5.738118 4.964757 6.613408 36 H 6.224009 5.796106 4.331922 6.438438 6.693394 37 H 7.055802 4.632846 5.944243 5.368184 7.667174 38 H 3.714428 5.720394 5.167864 5.696674 3.195199 39 H 4.741529 7.350188 3.363210 7.535681 4.390308 40 H 5.147230 8.523520 2.161127 10.026281 6.465465 41 H 5.855644 9.479135 2.144860 9.929453 5.688583 42 H 1.078832 6.966692 5.238742 8.241757 3.158107 43 H 7.632719 1.078003 9.840490 2.947262 8.497882 44 H 3.144615 8.513762 6.394733 8.553489 1.079284 45 H 8.950996 2.722285 11.372826 2.165744 9.379571 46 H 7.547880 4.061696 8.993933 2.149856 7.235743 47 H 10.717541 5.060540 13.251677 3.409853 10.766943 48 H 9.592973 5.906420 11.293154 3.410180 8.974141 26 27 28 29 30 26 C 0.000000 27 C 2.414984 0.000000 28 C 1.385518 2.790076 0.000000 29 C 2.790037 1.387169 2.427539 0.000000 30 C 2.415010 2.414969 1.404598 1.402837 0.000000 31 C 3.720278 3.720956 2.454525 2.453627 1.427783 32 H 6.815587 6.165046 8.088362 7.546897 8.415603 33 H 5.739745 5.068758 6.857435 6.304987 7.108852 34 H 7.083906 6.601402 8.315330 7.907682 8.687432 35 H 6.320720 4.744697 7.266245 5.939918 7.109397 36 H 7.744545 6.411142 8.812088 7.661560 8.782598 37 H 6.555679 5.539775 7.653298 6.799865 7.766358 38 H 6.994952 5.408160 7.866656 6.489820 7.652137 39 H 8.911918 7.183457 9.819413 8.275085 9.541891 40 H 11.174826 10.327083 12.425778 11.666749 12.658797 41 H 11.299626 9.627789 12.256552 10.727607 12.002506 42 H 9.166924 8.632364 10.297780 9.823926 10.604574 43 H 2.911011 4.326990 4.247258 5.324723 5.298540 44 H 9.611740 8.296945 10.340042 9.125198 10.121391 45 H 1.082470 3.403698 2.126948 3.872386 3.387703 46 H 3.394314 1.081387 3.871453 2.141573 3.395319 47 H 2.144194 3.872756 1.082681 3.409215 2.159881 48 H 3.872860 2.146069 3.409425 1.082825 2.158090 31 32 33 34 35 31 C 0.000000 32 H 9.816621 0.000000 33 H 8.428467 3.258247 0.000000 34 H 10.050313 2.638287 1.771977 0.000000 35 H 8.352092 3.059542 4.295075 4.783560 0.000000 36 H 10.065790 2.489596 4.736275 4.557583 1.773142 37 H 9.076209 2.464521 4.860149 4.900602 1.771074 38 H 8.824362 4.054980 2.616747 3.478718 3.519961 39 H 10.700968 4.332752 4.560400 4.598124 3.582597 40 H 14.022791 4.506509 6.168582 4.675583 6.450225 41 H 13.161227 5.811107 6.624062 6.130356 5.570592 42 H 11.879621 4.960196 3.581269 2.550195 6.893924 43 H 6.631165 5.139072 4.701369 5.417952 5.967595 44 H 11.107003 7.040739 4.769858 5.203658 7.219760 45 H 4.579535 6.843053 5.890188 7.059546 6.795059 46 H 4.592516 5.613514 4.644339 6.147910 3.864573 47 H 2.678860 8.959117 7.713979 9.125404 8.291521 48 H 2.677655 8.077794 6.826924 8.458224 6.138889 36 37 38 39 40 36 H 0.000000 37 H 1.768077 0.000000 38 H 4.028774 4.841181 0.000000 39 H 3.208407 4.743348 2.454561 0.000000 40 H 4.942871 6.142660 6.101770 4.947620 0.000000 41 H 4.544212 6.306093 4.807360 2.485503 4.298717 42 H 6.475896 7.225646 4.538908 5.389255 4.775509 43 H 6.823892 5.586518 6.716750 8.408651 9.353950 44 H 7.393047 8.423495 3.724747 4.799038 7.297420 45 H 8.058968 6.792152 7.483107 9.389973 11.186294 46 H 5.575136 4.901715 4.556672 6.195991 9.604383 47 H 9.799909 8.578768 8.873974 10.863350 13.309486 48 H 7.900937 7.191715 6.609791 8.273595 12.029463 41 42 43 44 45 41 H 0.000000 42 H 6.291482 0.000000 43 H 10.519712 7.626622 0.000000 44 H 5.992985 4.172015 9.315994 0.000000 45 H 11.711810 9.148190 2.242329 10.019284 0.000000 46 H 8.633953 8.149783 4.809167 7.631859 4.299330 47 H 13.294707 11.067416 4.688030 11.220163 2.445895 48 H 10.696905 10.274870 6.345742 9.162340 4.955192 46 47 48 46 H 0.000000 47 H 4.954133 0.000000 48 H 2.469071 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703534 0.0615658 0.0586914 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.2470564464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000121 0.001993 -0.000202 Rot= 0.999999 0.001262 0.000123 -0.000172 Ang= 0.15 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1648 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2155 1063. Error on total polarization charges = 0.02219 SCF Done: E(RB3LYP) = -1795.82531979 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033059 -0.000066555 0.000188099 2 9 0.000003118 -0.000066496 0.000170966 3 9 0.000199442 0.000055178 0.000055310 4 8 -0.000205040 -0.000036118 0.000270012 5 7 0.000145716 -0.000153894 -0.000047002 6 7 -0.000055096 -0.000049594 0.000126055 7 7 0.000141613 0.000052305 -0.000030841 8 7 0.000030272 0.000071191 0.000085066 9 7 -0.000037990 0.000019291 -0.000108852 10 6 0.000093992 0.000080658 -0.000246364 11 6 0.000093910 -0.000088987 -0.000023643 12 6 0.000020142 0.000158038 -0.000032579 13 6 0.000074990 -0.000036730 0.000041275 14 6 0.000008557 -0.000048426 -0.000011361 15 6 -0.000099825 0.000028886 -0.000199412 16 6 -0.000069440 0.000026889 -0.000175013 17 6 -0.000084224 0.000012678 -0.000117735 18 6 0.000155714 0.000043120 0.000121571 19 6 0.000045487 0.000021511 0.000025383 20 6 0.000188324 0.000017291 0.000022814 21 6 -0.000220114 0.000111886 0.000195089 22 6 -0.000014148 0.000023598 -0.000161087 23 6 -0.000426066 -0.000130393 -0.000055419 24 6 0.000079372 -0.000048326 0.000050055 25 6 -0.000065462 -0.000053263 -0.000157203 26 6 -0.000103928 0.000062078 -0.000157624 27 6 0.000001012 -0.000009950 -0.000019951 28 6 -0.000104043 -0.000004888 -0.000055751 29 6 0.000014252 -0.000024773 0.000151126 30 6 -0.000062037 0.000013021 -0.000157572 31 6 0.000198015 -0.000003893 0.000189531 32 1 0.000036948 -0.000069529 0.000033236 33 1 0.000018762 0.000035888 -0.000011027 34 1 0.000015591 -0.000002415 -0.000055372 35 1 -0.000023851 0.000021468 0.000083693 36 1 -0.000037953 -0.000013032 -0.000023944 37 1 0.000013905 -0.000039909 -0.000037117 38 1 0.000035546 0.000106322 -0.000079210 39 1 0.000053254 0.000023070 0.000030506 40 1 -0.000014447 -0.000003265 -0.000006152 41 1 -0.000028068 -0.000000500 0.000004809 42 1 -0.000031112 -0.000027021 0.000045078 43 1 0.000017799 -0.000017259 0.000031766 44 1 0.000001181 0.000013916 0.000003651 45 1 -0.000000155 -0.000011999 0.000043663 46 1 -0.000033855 -0.000007416 0.000027783 47 1 0.000029107 0.000007927 -0.000019908 48 1 0.000033892 0.000008425 -0.000006399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426066 RMS 0.000094615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297575 RMS 0.000061886 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 5.57D-06 DEPred=-6.16D-06 R=-9.05D-01 Trust test=-9.05D-01 RLast= 1.40D-01 DXMaxT set to 5.64D-02 ITU= -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.00083 0.00012 0.00012 0.00046 0.00286 Eigenvalues --- 0.00667 0.00713 0.00874 0.01166 0.01284 Eigenvalues --- 0.01536 0.01610 0.01726 0.01828 0.01943 Eigenvalues --- 0.02048 0.02072 0.02110 0.02122 0.02133 Eigenvalues --- 0.02144 0.02156 0.02164 0.02188 0.02191 Eigenvalues --- 0.02228 0.02231 0.02264 0.02280 0.02285 Eigenvalues --- 0.02346 0.02442 0.02468 0.02483 0.02748 Eigenvalues --- 0.03775 0.04516 0.04669 0.04889 0.05240 Eigenvalues --- 0.05474 0.05629 0.05713 0.06274 0.06845 Eigenvalues --- 0.07782 0.08067 0.09279 0.09556 0.11907 Eigenvalues --- 0.13467 0.14312 0.15723 0.15765 0.15913 Eigenvalues --- 0.15993 0.16000 0.16010 0.16015 0.16021 Eigenvalues --- 0.16033 0.16054 0.16414 0.16743 0.17617 Eigenvalues --- 0.17860 0.18496 0.19858 0.21189 0.22010 Eigenvalues --- 0.22238 0.22660 0.22820 0.23451 0.23815 Eigenvalues --- 0.23977 0.24438 0.24644 0.24808 0.24986 Eigenvalues --- 0.25106 0.25409 0.25655 0.26382 0.26686 Eigenvalues --- 0.27654 0.28462 0.28642 0.29655 0.30448 Eigenvalues --- 0.31306 0.32244 0.33605 0.34224 0.34567 Eigenvalues --- 0.34648 0.34788 0.34973 0.35214 0.35249 Eigenvalues --- 0.35612 0.35624 0.35696 0.35709 0.35781 Eigenvalues --- 0.35815 0.36068 0.36149 0.36317 0.37174 Eigenvalues --- 0.38347 0.40288 0.41470 0.41902 0.42091 Eigenvalues --- 0.42670 0.43379 0.43947 0.44604 0.45165 Eigenvalues --- 0.45893 0.46610 0.47124 0.47460 0.47659 Eigenvalues --- 0.47961 0.48386 0.48780 0.49896 0.50408 Eigenvalues --- 0.51793 0.52588 0.55971 0.59315 0.62977 Eigenvalues --- 0.65105 0.80086 1.35848 Use linear search instead of GDIIS. RFO step: Lambda=-8.35162158D-04 EMin=-8.34813471D-04 I= 1 Eig= -8.35D-04 Dot1= -2.39D-06 I= 1 Stepn= -1.41D-01 RXN= 1.41D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.39D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.41D-01 in eigenvector direction(s). Step.Grad= -3.10D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02637085 RMS(Int)= 0.00026677 Iteration 2 RMS(Cart)= 0.00037616 RMS(Int)= 0.00001392 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32908 0.00016 0.00000 -0.00110 -0.00110 3.32798 R2 3.25268 0.00011 0.00000 0.00091 0.00091 3.25359 R3 2.57842 0.00017 0.00000 -0.00141 -0.00141 2.57701 R4 2.56527 -0.00021 0.00000 -0.00032 -0.00032 2.56495 R5 2.68271 -0.00021 0.00000 -0.00099 -0.00099 2.68171 R6 1.84148 0.00010 0.00000 0.00025 0.00025 1.84174 R7 2.57221 0.00008 0.00000 -0.00058 -0.00057 2.57164 R8 2.75887 -0.00000 0.00000 0.00090 0.00090 2.75977 R9 2.54133 0.00030 0.00000 0.00083 0.00085 2.54217 R10 2.45223 -0.00005 0.00000 0.00028 0.00028 2.45251 R11 2.61371 0.00005 0.00000 -0.00133 -0.00133 2.61239 R12 2.50173 0.00005 0.00000 0.00107 0.00106 2.50279 R13 2.50649 0.00004 0.00000 -0.00043 -0.00043 2.50606 R14 2.56620 0.00012 0.00000 -0.00138 -0.00139 2.56480 R15 2.18651 0.00001 0.00000 -0.00009 -0.00009 2.18643 R16 2.97029 0.00029 0.00000 -0.00100 -0.00100 2.96929 R17 2.93596 0.00013 0.00000 -0.00202 -0.00202 2.93394 R18 2.91730 0.00007 0.00000 -0.00463 -0.00463 2.91266 R19 2.90844 0.00004 0.00000 -0.00184 -0.00184 2.90660 R20 2.85822 0.00000 0.00000 0.00107 0.00107 2.85929 R21 2.06192 0.00003 0.00000 0.00024 0.00024 2.06216 R22 2.06010 0.00002 0.00000 0.00046 0.00046 2.06056 R23 2.05532 -0.00005 0.00000 0.00050 0.00050 2.05582 R24 2.63753 0.00010 0.00000 0.00021 0.00021 2.63775 R25 2.64373 0.00005 0.00000 -0.00209 -0.00208 2.64165 R26 2.05844 -0.00007 0.00000 -0.00057 -0.00057 2.05787 R27 2.06230 0.00005 0.00000 -0.00009 -0.00009 2.06220 R28 2.06337 0.00003 0.00000 0.00042 0.00042 2.06379 R29 2.61737 0.00005 0.00000 -0.00098 -0.00098 2.61639 R30 2.63271 -0.00002 0.00000 0.00076 0.00076 2.63347 R31 2.04317 0.00002 0.00000 0.00056 0.00056 2.04373 R32 2.59457 -0.00005 0.00000 0.00177 0.00178 2.59635 R33 2.78557 0.00003 0.00000 0.00180 0.00180 2.78737 R34 2.61650 0.00003 0.00000 0.00149 0.00149 2.61799 R35 2.04416 0.00001 0.00000 -0.00007 -0.00007 2.04410 R36 2.61445 0.00011 0.00000 -0.00072 -0.00072 2.61373 R37 2.04510 0.00001 0.00000 -0.00014 -0.00014 2.04495 R38 2.03870 0.00006 0.00000 0.00039 0.00039 2.03908 R39 2.03713 0.00004 0.00000 0.00083 0.00083 2.03796 R40 2.65690 -0.00015 0.00000 -0.00005 -0.00005 2.65685 R41 2.65454 -0.00001 0.00000 -0.00108 -0.00107 2.65347 R42 2.03955 0.00001 0.00000 0.00026 0.00026 2.03981 R43 2.61825 0.00001 0.00000 0.00095 0.00095 2.61920 R44 2.04557 0.00005 0.00000 -0.00191 -0.00191 2.04366 R45 2.62137 0.00006 0.00000 0.00072 0.00072 2.62209 R46 2.04353 0.00001 0.00000 -0.00039 -0.00039 2.04313 R47 2.65431 -0.00006 0.00000 -0.00068 -0.00068 2.65362 R48 2.04597 0.00001 0.00000 -0.00026 -0.00026 2.04571 R49 2.65098 -0.00007 0.00000 -0.00138 -0.00138 2.64960 R50 2.04624 0.00001 0.00000 -0.00047 -0.00047 2.04577 R51 2.69812 0.00011 0.00000 0.00004 0.00004 2.69815 A1 1.55936 -0.00002 0.00000 0.00052 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-3.06457 D47 1.12068 0.00002 0.00000 0.00053 0.00053 1.12122 D48 -3.10402 0.00002 0.00000 -0.00233 -0.00232 -3.10634 D49 0.04686 0.00003 0.00000 0.00987 0.00987 0.05673 D50 1.12551 -0.00001 0.00000 -0.00294 -0.00294 1.12258 D51 -2.00679 0.00000 0.00000 0.00926 0.00925 -1.99753 D52 -0.99585 -0.00007 0.00000 -0.00356 -0.00356 -0.99941 D53 2.15503 -0.00006 0.00000 0.00864 0.00863 2.16366 D54 1.12934 0.00001 0.00000 -0.00247 -0.00247 1.12687 D55 -0.98044 0.00003 0.00000 -0.00318 -0.00318 -0.98362 D56 -3.06170 -0.00000 0.00000 -0.00353 -0.00353 -3.06523 D57 -1.09154 -0.00003 0.00000 0.00101 0.00101 -1.09053 D58 3.08186 -0.00002 0.00000 0.00030 0.00030 3.08216 D59 1.00061 -0.00004 0.00000 -0.00005 -0.00005 1.00055 D60 -3.12078 0.00002 0.00000 -0.00494 -0.00494 -3.12572 D61 1.05263 0.00004 0.00000 -0.00566 -0.00566 1.04697 D62 -1.02863 0.00001 0.00000 -0.00601 -0.00601 -1.03464 D63 1.92226 0.00002 0.00000 -0.01575 -0.01576 1.90650 D64 -1.26031 -0.00000 0.00000 -0.00803 -0.00803 -1.26834 D65 -2.15811 0.00001 0.00000 -0.01895 -0.01895 -2.17706 D66 0.94251 -0.00001 0.00000 -0.01123 -0.01123 0.93128 D67 -0.11329 -0.00002 0.00000 -0.01281 -0.01281 -0.12610 D68 2.98732 -0.00004 0.00000 -0.00509 -0.00508 2.98224 D69 0.00620 -0.00000 0.00000 0.00556 0.00556 0.01176 D70 -3.13594 0.00001 0.00000 0.00871 0.00871 -3.12723 D71 3.13893 -0.00001 0.00000 -0.00609 -0.00609 3.13284 D72 -0.00321 -0.00000 0.00000 -0.00294 -0.00294 -0.00615 D73 3.13621 -0.00001 0.00000 -0.00682 -0.00683 3.12937 D74 0.00375 -0.00001 0.00000 -0.00640 -0.00640 -0.00266 D75 0.00326 -0.00000 0.00000 0.00454 0.00455 0.00780 D76 -3.12920 -0.00001 0.00000 0.00497 0.00498 -3.12423 D77 -3.14085 0.00002 0.00000 0.00333 0.00333 -3.13752 D78 0.00133 0.00001 0.00000 0.00291 0.00291 0.00424 D79 0.00127 0.00001 0.00000 0.00027 0.00026 0.00154 D80 -3.13973 0.00000 0.00000 -0.00016 -0.00016 -3.13989 D81 -0.00143 0.00000 0.00000 -0.00345 -0.00345 -0.00489 D82 -3.14017 -0.00001 0.00000 -0.00078 -0.00078 -3.14095 D83 3.13095 0.00001 0.00000 -0.00388 -0.00388 3.12706 D84 -0.00779 -0.00000 0.00000 -0.00121 -0.00120 -0.00900 D85 -0.00031 0.00001 0.00000 -0.00238 -0.00238 -0.00269 D86 3.13762 -0.00001 0.00000 -0.01613 -0.01614 3.12147 D87 -3.13968 0.00002 0.00000 0.00701 0.00702 -3.13267 D88 -0.00176 0.00000 0.00000 -0.00674 -0.00674 -0.00850 D89 -3.13076 -0.00002 0.00000 0.01207 0.01208 -3.11868 D90 0.01098 -0.00002 0.00000 0.00526 0.00525 0.01623 D91 0.00852 -0.00003 0.00000 0.00226 0.00227 0.01079 D92 -3.13292 -0.00003 0.00000 -0.00455 -0.00456 -3.13748 D93 3.14149 0.00001 0.00000 -0.00146 -0.00146 3.14003 D94 0.00080 -0.00000 0.00000 0.00101 0.00101 0.00181 D95 -0.00070 0.00001 0.00000 -0.00103 -0.00103 -0.00173 D96 -3.14139 0.00000 0.00000 0.00144 0.00144 -3.13995 D97 -3.14139 -0.00002 0.00000 0.00302 0.00302 -3.13837 D98 -0.00071 -0.00000 0.00000 0.00052 0.00052 -0.00019 D99 -0.00262 -0.00001 0.00000 0.00037 0.00038 -0.00225 D100 3.13806 0.00001 0.00000 -0.00212 -0.00212 3.13594 D101 -3.14141 -0.00001 0.00000 -0.00576 -0.00576 3.13601 D102 0.00078 -0.00000 0.00000 -0.00982 -0.00982 -0.00904 D103 0.00004 -0.00001 0.00000 0.00096 0.00096 0.00100 D104 -3.14096 -0.00000 0.00000 -0.00310 -0.00310 3.13913 D105 -3.14147 0.00001 0.00000 0.00708 0.00707 -3.13440 D106 -0.00028 0.00000 0.00000 0.00487 0.00486 0.00458 D107 0.00027 0.00001 0.00000 0.00047 0.00047 0.00074 D108 3.14145 0.00001 0.00000 -0.00174 -0.00174 3.13972 D109 -0.00015 0.00000 0.00000 -0.00275 -0.00275 -0.00290 D110 -3.14149 0.00001 0.00000 -0.00092 -0.00092 3.14077 D111 3.14086 -0.00000 0.00000 0.00123 0.00123 -3.14110 D112 -0.00049 -0.00000 0.00000 0.00306 0.00306 0.00257 D113 -0.00046 -0.00000 0.00000 -0.00009 -0.00009 -0.00054 D114 -3.14156 -0.00000 0.00000 -0.00196 -0.00196 3.13967 D115 3.14155 0.00000 0.00000 0.00214 0.00214 -3.13950 D116 0.00044 -0.00000 0.00000 0.00027 0.00027 0.00071 D117 -0.00004 0.00000 0.00000 0.00311 0.00311 0.00306 D118 3.14093 0.00000 0.00000 0.00358 0.00358 -3.13868 D119 3.14130 0.00000 0.00000 0.00128 0.00128 -3.14060 D120 -0.00091 -0.00000 0.00000 0.00175 0.00175 0.00085 D121 0.00034 -0.00001 0.00000 -0.00170 -0.00170 -0.00136 D122 -3.14063 -0.00000 0.00000 -0.00217 -0.00217 3.14038 D123 3.14144 -0.00000 0.00000 0.00017 0.00017 -3.14158 D124 0.00047 0.00000 0.00000 -0.00030 -0.00030 0.00016 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.115719 0.001800 NO RMS Displacement 0.026399 0.001200 NO Predicted change in Energy=-1.070344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.731829 -1.709359 2.534589 2 9 0 -3.551849 -1.158114 1.747185 3 9 0 -7.062418 -1.227916 -1.366497 4 8 0 -0.934816 0.319455 -1.322004 5 7 0 -2.143920 2.078165 0.711816 6 7 0 1.558125 -1.000878 0.208893 7 7 0 -1.867324 2.804534 -0.405238 8 7 0 -3.430080 3.849629 0.835828 9 7 0 8.729135 0.871146 -1.605600 10 6 0 -1.591465 -0.193753 -0.173404 11 6 0 -0.889303 -1.548590 0.201166 12 6 0 -1.444754 0.826096 0.988008 13 6 0 -3.077357 -0.463182 -0.481919 14 6 0 -0.794943 -2.494087 -1.008339 15 6 0 0.476996 -1.368269 0.825744 16 6 0 -3.981038 -0.933079 0.472499 17 6 0 -3.589878 -0.267459 -1.767663 18 6 0 2.657858 -0.955894 1.045336 19 6 0 -5.314851 -1.196548 0.210846 20 6 0 -4.924258 -0.514916 -2.084274 21 6 0 -3.077807 2.720804 1.436106 22 6 0 2.396347 -1.311478 2.346431 23 6 0 -5.759301 -0.975762 -1.082598 24 6 0 3.967405 -0.560868 0.493334 25 6 0 -2.667218 3.853442 -0.286721 26 6 0 5.124740 -0.523900 1.290764 27 6 0 4.081644 -0.217148 -0.863300 28 6 0 6.350573 -0.157157 0.757956 29 6 0 5.303659 0.149668 -1.408659 30 6 0 6.449459 0.181746 -0.601179 31 6 0 7.711277 0.556579 -1.154290 32 1 0 -1.524261 -2.016637 0.955211 33 1 0 -0.385849 1.048896 1.122397 34 1 0 -1.845454 0.431566 1.919295 35 1 0 -0.154798 -2.070452 -1.780752 36 1 0 -1.783570 -2.679913 -1.431373 37 1 0 -0.373731 -3.451036 -0.692843 38 1 0 -1.143297 1.269606 -1.382054 39 1 0 -2.918817 0.080327 -2.541199 40 1 0 -5.976719 -1.558636 0.986007 41 1 0 -5.305255 -0.358819 -3.085029 42 1 0 -3.461822 2.339043 2.369439 43 1 0 3.070253 -1.376662 3.185861 44 1 0 -2.693112 4.636442 -1.029277 45 1 0 5.073693 -0.780099 2.340197 46 1 0 3.199406 -0.243262 -1.487737 47 1 0 7.232848 -0.132666 1.384763 48 1 0 5.375615 0.410209 -2.456949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.390190 0.000000 3 F 8.729292 4.692972 0.000000 4 O 4.665523 4.295578 6.320114 0.000000 5 N 5.092914 3.678009 6.280221 2.948121 0.000000 6 N 2.567795 5.338810 8.766251 3.209623 4.841340 7 N 5.981087 4.813847 6.646328 2.808139 1.360855 8 N 7.149099 5.091453 6.620090 4.831636 2.192640 9 N 9.367874 12.891145 15.932243 9.683839 11.182604 10 C 3.876595 2.908911 5.694233 1.419102 2.500086 11 C 2.845836 3.103513 6.377127 2.410749 3.871457 12 C 3.682114 2.992205 6.428126 2.419271 1.460408 13 C 5.016191 2.382641 4.153072 2.430791 2.958843 14 C 3.936899 4.120469 6.404116 2.834426 5.067954 15 C 1.761089 4.138213 7.852922 3.074808 4.331291 16 C 5.202494 1.363697 3.600519 3.750807 3.535515 17 C 6.266227 3.626137 3.625182 2.755437 3.706826 18 C 2.548563 6.252515 10.018718 4.487552 5.689800 19 C 6.498084 2.338801 2.354355 4.881864 4.585795 20 C 7.399453 4.120351 2.365440 4.146429 4.719371 21 C 5.945279 3.920140 6.270893 4.238639 1.345261 22 C 1.721723 5.980271 10.161744 5.216705 5.897090 23 C 7.467059 3.593573 1.357311 5.001055 5.061361 24 C 3.994334 7.646438 11.205396 5.301150 6.660369 25 C 7.103384 5.480424 6.804697 4.069655 2.102981 26 C 4.716999 8.711701 12.493338 6.652520 7.742050 27 C 4.999360 8.122208 11.201115 5.065889 6.819612 28 C 6.093935 10.001922 13.622340 7.591462 8.783804 29 C 6.317184 9.491558 12.442644 6.241387 7.980097 30 C 6.789743 10.360318 13.606751 7.420652 8.897557 31 C 8.213099 11.756561 14.882591 8.650970 10.145072 32 H 2.771064 2.339957 6.056698 3.315189 4.148568 33 H 3.294156 3.909579 7.480311 2.609319 2.078169 34 H 3.406543 2.338480 6.384906 3.368656 2.063583 35 H 4.420257 4.981833 6.971133 2.555491 5.232640 36 H 4.795630 3.942831 5.475285 3.119063 5.230910 37 H 3.830408 4.616455 7.080579 3.863582 5.973165 38 H 5.265968 4.635416 6.424473 0.974606 2.457500 39 H 6.503370 4.508292 4.501206 2.340914 3.895372 40 H 6.886613 2.572898 2.611971 5.854479 5.290732 41 H 8.357658 5.202268 2.606972 4.761202 5.508989 42 H 5.831255 3.553225 6.296404 4.908283 2.133691 43 H 2.450116 6.780102 11.109325 6.264043 6.726390 44 H 8.043665 6.482519 7.320878 4.670510 3.142896 45 H 4.444446 8.654163 12.697453 7.122003 7.931913 46 H 4.941405 7.541957 10.309669 4.175633 6.227214 47 H 6.787585 10.839399 14.598754 8.616365 9.657350 48 H 7.139522 9.991696 12.592745 6.412323 8.328659 6 7 8 9 10 6 N 0.000000 7 N 5.156744 0.000000 8 N 6.985889 2.252703 0.000000 9 N 7.630219 10.838072 12.754546 0.000000 10 C 3.273762 3.019862 4.554996 10.473775 0.000000 11 C 2.507977 4.502659 5.999926 10.081363 1.571279 12 C 3.600296 2.456402 3.620280 10.499374 1.552576 13 C 4.717418 3.485402 4.523407 11.934670 1.541314 14 C 3.041095 5.439588 7.112499 10.118774 2.573539 15 C 1.297813 4.942007 6.518574 8.889556 2.579984 16 C 5.545846 4.382689 4.828029 13.004700 2.583381 17 C 5.562967 3.776312 4.873819 12.372581 2.557489 18 C 1.382416 6.059889 7.758862 6.872113 4.485859 19 C 6.875760 5.317298 5.422810 14.311127 3.875158 20 C 6.893189 4.814847 5.459745 13.731913 3.855136 21 C 6.070324 2.205182 1.326151 12.331954 3.646146 22 C 2.316929 6.533921 7.928821 7.777313 4.847837 23 C 7.430565 5.467809 5.691224 14.615039 4.336938 24 C 2.465592 6.795397 8.619313 5.397246 5.610734 25 C 6.454733 1.324419 1.357236 11.853708 4.189257 26 C 3.757485 7.927412 9.618715 4.829776 6.881874 27 C 2.851663 6.688094 8.709289 4.830586 5.714951 28 C 4.897029 8.812404 10.569843 3.507329 7.996545 29 C 4.239016 7.712209 9.747083 3.506166 7.013311 30 C 5.097055 8.722745 10.635960 2.584774 8.061045 31 C 6.491936 9.867319 11.787051 1.157008 9.384356 32 H 3.330143 5.021175 6.169236 10.955782 2.145040 33 H 2.969023 2.758750 4.146513 9.516117 2.162588 34 H 4.069609 3.321883 3.920217 11.155270 2.198846 35 H 2.834921 5.346987 7.254056 9.359911 2.858248 36 H 4.083694 5.580244 7.105359 11.097628 2.792917 37 H 3.247841 6.437833 8.060882 10.118130 3.516047 38 H 3.870903 1.958159 4.099377 9.882998 1.950155 39 H 5.364235 3.617909 5.086584 11.712196 2.728266 40 H 7.595318 6.153043 5.979737 15.128860 4.736834 41 H 7.639905 5.385856 6.049829 14.165650 4.721974 42 H 6.404911 3.233873 2.152869 12.906397 4.047140 43 H 3.360071 7.399868 8.665512 7.748140 5.866476 44 H 7.168364 2.104100 2.154254 12.040653 5.027616 45 H 4.117089 8.280382 9.798554 5.626560 7.147470 46 H 2.479182 6.011041 8.130240 5.642136 4.968135 47 H 5.859944 9.728534 11.395527 3.491243 8.961033 48 H 4.865297 7.899524 10.010607 3.490466 7.356599 11 12 13 14 15 11 C 0.000000 12 C 2.562573 0.000000 13 C 2.536197 2.547217 0.000000 14 C 1.538106 3.928266 3.100179 0.000000 15 C 1.513072 2.921419 3.893917 2.499831 0.000000 16 C 3.164064 3.129406 1.395835 3.844584 4.493133 17 C 3.579202 3.659390 1.397900 3.653233 4.947424 18 C 3.694085 4.473276 5.955499 4.301797 2.230344 19 C 4.439538 4.435394 2.454409 4.857940 5.826927 20 C 4.751061 4.831581 2.445662 4.703828 6.194349 21 C 4.954024 2.541176 3.717067 6.195311 5.452494 22 C 3.931142 4.600934 6.219373 4.778847 2.449413 23 C 5.068832 5.113650 2.795778 5.191885 6.533546 24 C 4.964732 5.608907 7.112618 5.354653 3.597964 25 C 5.707974 3.504879 4.340456 6.657122 6.195960 26 C 6.197252 6.713598 8.391692 6.649072 4.746654 27 C 5.255106 5.920876 7.173374 5.383920 4.143843 28 C 7.393369 7.860460 9.514032 7.722658 5.997524 29 C 6.620302 7.193236 8.454341 6.659028 5.531127 30 C 7.582562 8.078323 9.549365 7.733513 6.333164 31 C 8.957621 9.407177 10.857561 9.037901 7.743410 32 H 1.091248 2.844034 2.625009 2.148346 2.107646 33 H 2.801619 1.090404 3.479142 4.154531 2.583639 34 H 2.790557 1.087893 2.843235 4.270135 3.135128 35 H 2.177117 4.209514 3.579335 1.088980 2.772372 36 H 2.178254 4.273207 2.736648 1.091271 3.453280 37 H 2.164340 4.718708 4.035016 1.092112 2.714362 38 H 3.242426 2.429973 2.748343 3.798210 3.802381 39 H 3.780590 3.896707 2.135690 3.672616 4.996627 40 H 5.147608 5.121099 3.429449 5.630567 6.458510 41 H 5.631631 5.735601 3.427915 5.405083 7.053195 42 H 5.141298 2.875052 4.016282 6.471535 5.625072 43 H 4.961456 5.483428 7.216658 5.812029 3.506451 44 H 6.559141 4.488493 5.143288 7.378884 7.038979 45 H 6.381486 6.848243 8.631593 6.970749 4.875360 46 H 4.612355 5.370388 6.360644 4.609866 3.745578 47 H 8.329170 8.739417 10.483037 8.703372 6.890628 48 H 7.081785 7.652328 8.724466 6.972030 6.159182 16 17 18 19 20 16 C 0.000000 17 C 2.369469 0.000000 18 C 6.663603 6.886299 0.000000 19 C 1.384534 2.784463 8.019874 0.000000 20 C 2.757102 1.393573 8.214463 2.425853 0.000000 21 C 3.885258 4.410903 6.824124 4.674535 5.125655 22 C 6.657766 7.338299 1.373928 8.002281 8.594004 23 C 2.362703 2.382730 8.681996 1.385381 1.383124 24 C 7.957180 7.893714 1.475013 9.308284 9.257852 25 C 5.021287 4.475077 7.297981 5.723629 5.235262 26 C 9.151622 9.239280 2.516418 10.516831 10.600628 27 C 8.203887 7.724808 2.493151 9.508266 9.093169 28 C 10.364639 10.256875 3.789025 11.724409 11.633059 29 C 9.535025 8.910549 3.774205 10.825334 10.271729 30 C 10.544709 10.116855 4.287362 11.872576 11.491141 31 C 11.898561 11.347747 5.715153 13.214275 12.714940 32 H 2.728161 3.839328 4.315486 3.949075 4.801418 33 H 4.156439 4.511213 3.645446 5.492541 5.772816 34 H 2.918252 4.138273 4.792564 4.195982 5.138426 35 H 4.583762 3.879527 4.140054 5.599671 5.025890 36 H 3.391906 3.032454 5.369601 4.167397 3.870066 37 H 4.550911 4.651237 4.293895 5.505818 5.591438 38 H 4.042767 2.914965 5.029299 5.101089 4.239492 39 H 3.352265 1.081497 6.710908 3.865894 2.141234 40 H 2.153544 3.866115 8.655792 1.081689 3.409348 41 H 3.839183 2.164791 8.990416 3.400687 1.082144 42 H 3.817689 4.891407 7.075333 4.538022 5.488111 43 H 7.568342 8.374071 2.220126 8.899051 9.614006 44 H 5.910469 5.039608 8.013184 6.514230 5.712050 45 H 9.246614 9.601811 2.746603 10.612700 10.936420 46 H 7.475102 6.795096 2.686555 8.734215 8.150065 47 H 11.279368 11.273303 4.660842 12.647318 12.648144 48 H 9.896113 9.017451 4.638797 11.134849 10.348049 21 22 23 24 25 21 C 0.000000 22 C 6.859618 0.000000 23 C 5.215255 8.853561 0.000000 24 C 7.828998 2.542756 9.862276 0.000000 25 C 2.102281 7.697375 5.789267 8.007050 0.000000 26 C 8.822189 3.029660 11.148963 1.405947 9.075472 27 C 8.073201 3.786840 9.872578 1.404154 7.902486 28 C 9.881139 4.414931 12.276270 2.431563 9.924557 29 C 9.216963 4.968714 11.124837 2.430641 8.860676 30 C 10.068076 5.229325 12.272954 2.812477 9.833313 31 C 11.304794 6.632735 13.557643 4.240275 10.924063 32 H 5.008804 4.219468 4.813694 5.700086 6.107911 33 H 3.184388 3.848407 6.151035 4.683789 3.880172 34 H 2.644387 4.605814 5.129340 6.066928 4.153437 35 H 6.469026 4.911010 5.752931 4.943972 6.605823 36 H 6.250219 5.797941 4.339610 6.424061 6.691472 37 H 7.066546 4.635540 5.939971 5.348415 7.666839 38 H 3.713533 5.752623 5.141872 5.743430 3.193477 39 H 4.776646 7.353708 3.363211 7.552455 4.402541 40 H 5.188437 8.486464 2.160125 10.006191 6.470179 41 H 5.906459 9.472222 2.143946 9.941213 5.703762 42 H 1.079037 6.902534 5.308757 8.192842 3.159112 43 H 7.592728 1.078443 9.815369 2.952981 8.504786 44 H 3.145754 8.525007 6.395404 8.584454 1.079420 45 H 8.917436 2.729576 11.362551 2.163987 9.396389 46 H 7.532460 4.060399 8.997729 2.148334 7.255529 47 H 10.698343 5.070123 13.251212 3.411909 10.802510 48 H 9.589321 5.908698 11.304695 3.410311 9.014040 26 27 28 29 30 26 C 0.000000 27 C 2.412910 0.000000 28 C 1.386020 2.789284 0.000000 29 C 2.787936 1.387549 2.425776 0.000000 30 C 2.415008 2.415444 1.404237 1.402109 0.000000 31 C 3.719664 3.722575 2.453084 2.454975 1.427801 32 H 6.822761 6.162087 8.093799 7.543292 8.416379 33 H 5.733117 5.050184 6.853230 6.291690 7.102401 34 H 7.063396 6.579829 8.298805 7.890790 8.672991 35 H 6.300758 4.714223 7.240551 5.904417 7.076722 36 H 7.731957 6.386600 8.793278 7.631243 8.755631 37 H 6.537278 5.507945 7.626973 6.760934 7.730552 38 H 7.046198 5.457065 7.922966 6.543563 7.709938 39 H 8.930165 7.204880 9.841871 8.300396 9.567578 40 H 11.153741 10.314562 12.408798 11.657601 12.647449 41 H 11.311923 9.647281 12.274670 10.752574 12.026430 42 H 9.115318 8.595847 10.252365 9.792908 10.569389 43 H 2.922244 4.331637 4.259391 5.331735 5.309363 44 H 9.650416 8.335598 10.390430 9.177332 10.179105 45 H 1.081459 3.400510 2.126491 3.869273 3.386675 46 H 3.392011 1.081179 3.870453 2.142085 3.395506 47 H 2.146164 3.871822 1.082541 3.406565 2.157897 48 H 3.870510 2.146545 3.407061 1.082577 2.156204 31 32 33 34 35 31 C 0.000000 32 H 9.816649 0.000000 33 H 8.425505 3.274359 0.000000 34 H 10.039604 2.650720 1.773863 0.000000 35 H 8.316783 3.060036 4.267551 4.775851 0.000000 36 H 10.035127 2.490574 4.730686 4.572975 1.773812 37 H 9.035556 2.469271 4.852282 4.905489 1.771297 38 H 8.886156 4.050596 2.625779 3.477677 3.506006 39 H 10.730761 4.308935 4.558069 4.601247 3.583843 40 H 14.014858 4.476058 6.170547 4.679666 6.466195 41 H 13.190748 5.776488 6.624549 6.134997 5.581938 42 H 11.850400 4.972537 3.561068 2.540422 6.899575 43 H 6.641794 5.147322 4.699559 5.388696 5.962343 44 H 11.176413 7.040444 4.777410 5.205149 7.210421 45 H 4.577663 6.854211 5.885139 7.037037 6.781176 46 H 4.594335 5.605879 4.619148 6.124857 3.830818 47 H 2.674087 8.967765 7.714238 9.111512 8.267576 48 H 2.678369 8.070979 6.812790 8.443685 6.098884 36 37 38 39 40 36 H 0.000000 37 H 1.768531 0.000000 38 H 4.001385 4.832360 0.000000 39 H 3.184247 4.729103 2.431146 0.000000 40 H 4.968248 6.147616 6.080183 4.947539 0.000000 41 H 4.530378 6.293194 4.782655 2.486702 4.296947 42 H 6.515567 7.241470 4.537946 5.432404 4.840505 43 H 6.824727 5.586447 6.754448 8.413738 9.312366 44 H 7.383630 8.420215 3.723165 4.805729 7.295370 45 H 8.053328 6.782895 7.530432 9.404711 11.160267 46 H 5.547116 4.867133 4.599892 6.216683 9.594315 47 H 9.783398 8.555003 8.932046 10.886452 13.292293 48 H 7.864769 7.146766 6.662596 8.301418 12.025215 41 42 43 44 45 41 H 0.000000 42 H 6.358295 0.000000 43 H 10.512335 7.559167 0.000000 44 H 6.000170 4.173755 9.334943 0.000000 45 H 11.718922 9.087625 2.254952 10.050648 0.000000 46 H 8.654130 8.118994 4.810799 7.664428 4.295838 47 H 13.312934 11.020658 4.703050 11.273715 2.448259 48 H 10.726923 10.252547 6.352079 9.219742 4.951828 46 47 48 46 H 0.000000 47 H 4.952993 0.000000 48 H 2.470280 4.301485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704226 0.0615495 0.0587346 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.1059258289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.23D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.002110 -0.002560 0.003225 Rot= 1.000000 0.000981 -0.000025 0.000132 Ang= 0.11 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2358 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1291 574. Error on total polarization charges = 0.02219 SCF Done: E(RB3LYP) = -1795.82520581 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000137047 -0.000539349 0.000155718 2 9 -0.000314914 -0.000019523 0.000644120 3 9 0.000117490 0.000161272 -0.000037858 4 8 -0.000157585 0.000104944 0.000440034 5 7 -0.000392923 0.000753278 0.001271085 6 7 -0.000388633 -0.000133802 0.000056717 7 7 0.000528699 -0.000018087 -0.000292402 8 7 -0.001009508 0.000424145 0.000356538 9 7 0.000265306 -0.000423961 0.000106823 10 6 0.000232953 -0.000470699 -0.000108566 11 6 0.000782851 0.000407859 0.000480649 12 6 0.000132144 0.000199850 -0.000902183 13 6 -0.000141789 -0.000794797 0.000121915 14 6 -0.000165484 -0.000511306 0.000164398 15 6 -0.000442638 0.000539124 -0.000155376 16 6 -0.000229998 0.000240613 -0.000895753 17 6 -0.000743683 0.000336296 -0.000759094 18 6 0.001029070 -0.000340640 0.000714838 19 6 -0.000599217 0.000052362 -0.000191522 20 6 0.000207809 -0.000066385 -0.000088881 21 6 0.000089833 -0.000208776 -0.000224006 22 6 0.000080817 0.000011394 -0.000774545 23 6 -0.000030607 -0.000292875 0.000598169 24 6 0.000320460 -0.000428745 0.000179104 25 6 0.000722898 -0.000886867 0.000026929 26 6 -0.000037212 0.000631924 -0.000043811 27 6 0.000149655 0.000152899 -0.000484023 28 6 -0.000523416 -0.000300534 0.000012134 29 6 -0.000303127 -0.000069426 -0.000353356 30 6 0.000290465 -0.000394616 0.000589411 31 6 -0.000485846 0.000942444 -0.000516930 32 1 0.000800814 -0.000408949 0.000028175 33 1 -0.000206304 0.000256094 0.000198431 34 1 0.000096527 0.000249794 -0.000241683 35 1 -0.000022543 -0.000070307 -0.000086002 36 1 -0.000042448 -0.000011590 -0.000127307 37 1 -0.000097779 0.000025522 -0.000141140 38 1 0.000717530 0.000508390 -0.000649653 39 1 -0.000140656 -0.000003074 0.000191018 40 1 0.000103518 -0.000041397 0.000155990 41 1 0.000056273 0.000040848 -0.000087249 42 1 0.000081390 0.000284761 0.000051362 43 1 -0.000093331 0.000482335 -0.000205885 44 1 -0.000105976 -0.000052417 0.000127878 45 1 0.000045394 -0.000317558 0.000777708 46 1 -0.000059239 0.000077283 -0.000198663 47 1 -0.000108111 -0.000122566 0.000330291 48 1 -0.000145975 0.000044818 -0.000213550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271085 RMS 0.000402971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791330 RMS 0.000339640 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 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 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 37 35 ITU= 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04901 0.00003 0.00023 0.00080 0.00239 Eigenvalues --- 0.00510 0.00629 0.00738 0.00899 0.01268 Eigenvalues --- 0.01490 0.01577 0.01665 0.01754 0.01926 Eigenvalues --- 0.02049 0.02087 0.02106 0.02113 0.02129 Eigenvalues --- 0.02136 0.02155 0.02163 0.02177 0.02190 Eigenvalues --- 0.02223 0.02231 0.02248 0.02279 0.02284 Eigenvalues --- 0.02328 0.02385 0.02456 0.02471 0.02817 Eigenvalues --- 0.03416 0.03851 0.04303 0.04901 0.05099 Eigenvalues --- 0.05258 0.05557 0.05632 0.05817 0.06391 Eigenvalues --- 0.07134 0.07983 0.08524 0.09242 0.09582 Eigenvalues --- 0.11293 0.12785 0.14294 0.15175 0.15654 Eigenvalues --- 0.15940 0.15997 0.16001 0.16010 0.16011 Eigenvalues --- 0.16028 0.16042 0.16061 0.16226 0.16799 Eigenvalues --- 0.17710 0.17934 0.18428 0.19857 0.20688 Eigenvalues --- 0.21624 0.22095 0.22454 0.22703 0.23280 Eigenvalues --- 0.23718 0.24036 0.24427 0.24743 0.24908 Eigenvalues --- 0.25043 0.25068 0.25461 0.25661 0.26450 Eigenvalues --- 0.27015 0.28053 0.28363 0.28801 0.30468 Eigenvalues --- 0.31069 0.31583 0.32619 0.34170 0.34448 Eigenvalues --- 0.34551 0.34650 0.34860 0.35089 0.35286 Eigenvalues --- 0.35470 0.35611 0.35655 0.35673 0.35755 Eigenvalues --- 0.35792 0.35922 0.36080 0.36145 0.36527 Eigenvalues --- 0.37942 0.39334 0.39929 0.41540 0.42079 Eigenvalues --- 0.42404 0.42511 0.43250 0.44211 0.44700 Eigenvalues --- 0.45386 0.45690 0.46501 0.47294 0.47484 Eigenvalues --- 0.47800 0.47913 0.48507 0.49190 0.49906 Eigenvalues --- 0.50880 0.51835 0.55302 0.57679 0.59949 Eigenvalues --- 0.63317 0.84308 1.31662 RFO step: Lambda=-4.90080806D-02 EMin=-4.90073862D-02 I= 1 Eig= -4.90D-02 Dot1= -2.61D-05 I= 1 Stepn= -1.41D-01 RXN= 1.41D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.61D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.41D-01 in eigenvector direction(s). Step.Grad= -1.02D-05. Quartic linear search produced a step of -0.99368. Maximum step size ( 0.056) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07484438 RMS(Int)= 0.00133893 Iteration 2 RMS(Cart)= 0.00260725 RMS(Int)= 0.00003709 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00003706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32798 0.00015 0.00272 -0.01024 -0.00755 3.32043 R2 3.25359 -0.00001 -0.00078 0.00501 0.00425 3.25783 R3 2.57701 0.00051 0.00204 -0.00615 -0.00411 2.57290 R4 2.56495 -0.00013 -0.00100 0.01005 0.00905 2.57400 R5 2.68171 0.00065 0.00002 0.01190 0.01192 2.69364 R6 1.84174 0.00038 -0.00009 0.00280 0.00271 1.84445 R7 2.57164 -0.00021 0.00012 -0.00092 -0.00082 2.57083 R8 2.75977 0.00005 -0.00087 0.00134 0.00047 2.76024 R9 2.54217 0.00013 -0.00005 -0.00796 -0.00803 2.53415 R10 2.45251 -0.00005 -0.00108 0.00863 0.00752 2.46004 R11 2.61239 0.00038 0.00181 -0.00758 -0.00576 2.60663 R12 2.50279 -0.00032 -0.00106 -0.00333 -0.00437 2.49842 R13 2.50606 -0.00002 -0.00012 0.00181 0.00169 2.50775 R14 2.56480 0.00053 0.00151 -0.00135 0.00017 2.56498 R15 2.18643 0.00008 0.00002 0.00042 0.00043 2.18686 R16 2.96929 0.00117 0.00244 -0.01360 -0.01116 2.95813 R17 2.93394 0.00093 0.00252 0.00018 0.00270 2.93664 R18 2.91266 0.00179 0.00515 -0.00808 -0.00292 2.90974 R19 2.90660 0.00048 0.00196 -0.00291 -0.00095 2.90565 R20 2.85929 -0.00028 -0.00121 -0.00227 -0.00348 2.85581 R21 2.06216 -0.00027 -0.00036 0.00733 0.00698 2.06914 R22 2.06056 -0.00012 -0.00038 0.00100 0.00062 2.06118 R23 2.05582 -0.00033 -0.00062 0.00231 0.00169 2.05751 R24 2.63775 0.00057 -0.00039 -0.00219 -0.00258 2.63516 R25 2.64165 0.00083 0.00247 -0.00573 -0.00326 2.63839 R26 2.05787 0.00002 0.00041 -0.00089 -0.00048 2.05740 R27 2.06220 0.00009 0.00016 0.00208 0.00224 2.06445 R28 2.06379 -0.00010 -0.00036 0.00105 0.00069 2.06448 R29 2.61639 0.00024 0.00094 0.00180 0.00274 2.61913 R30 2.63347 -0.00014 -0.00106 0.00664 0.00558 2.63905 R31 2.04373 -0.00022 -0.00057 -0.00100 -0.00156 2.04217 R32 2.59635 -0.00094 -0.00190 -0.00453 -0.00639 2.58996 R33 2.78737 -0.00065 -0.00167 -0.01298 -0.01464 2.77273 R34 2.61799 -0.00044 -0.00133 -0.00335 -0.00468 2.61331 R35 2.04410 0.00006 0.00012 -0.00053 -0.00041 2.04368 R36 2.61373 0.00021 0.00116 -0.00247 -0.00131 2.61242 R37 2.04495 0.00007 0.00022 -0.00153 -0.00131 2.04365 R38 2.03908 -0.00009 -0.00028 0.00045 0.00017 2.03926 R39 2.03796 -0.00025 -0.00069 -0.00118 -0.00187 2.03609 R40 2.65685 -0.00020 -0.00012 -0.01116 -0.01128 2.64558 R41 2.65347 0.00056 0.00136 -0.01038 -0.00900 2.64446 R42 2.03981 -0.00012 -0.00027 -0.00049 -0.00076 2.03905 R43 2.61920 -0.00057 -0.00099 0.00358 0.00259 2.62179 R44 2.04366 0.00083 0.00192 0.00555 0.00746 2.05113 R45 2.62209 -0.00039 -0.00083 0.00391 0.00308 2.62517 R46 2.04313 0.00016 0.00026 0.00595 0.00620 2.04933 R47 2.65362 0.00053 0.00069 -0.00291 -0.00223 2.65139 R48 2.04571 0.00010 0.00028 -0.00076 -0.00048 2.04523 R49 2.64960 0.00046 0.00123 0.00246 0.00368 2.65329 R50 2.04577 0.00021 0.00049 -0.00149 -0.00100 2.04477 R51 2.69815 0.00010 -0.00000 0.00468 0.00467 2.70283 A1 1.55989 -0.00012 -0.00070 0.00197 0.00129 1.56118 A2 1.87911 0.00179 0.00968 -0.00485 0.00483 1.88394 A3 2.11244 -0.00089 -0.00587 -0.00982 -0.01566 2.09678 A4 1.90505 0.00034 0.00088 0.00437 0.00520 1.91025 A5 2.26540 0.00055 0.00526 0.00543 0.01072 2.27612 A6 1.96527 0.00000 0.00049 -0.00696 -0.00646 1.95881 A7 1.79929 -0.00044 -0.00104 -0.01106 -0.01212 1.78718 A8 1.80027 -0.00057 -0.00105 -0.01326 -0.01432 1.78595 A9 1.87339 -0.00051 -0.00199 0.00581 0.00390 1.87728 A10 1.90095 0.00016 0.00215 0.00031 0.00241 1.90335 A11 1.92548 0.00015 0.00004 0.01697 0.01700 1.94248 A12 1.92393 0.00008 -0.00245 -0.00857 -0.01107 1.91286 A13 1.90476 0.00041 0.00357 -0.01910 -0.01556 1.88921 A14 1.93441 -0.00030 -0.00137 0.00471 0.00312 1.93753 A15 1.94980 -0.00028 0.00018 0.00013 0.00035 1.95015 A16 1.98141 0.00012 0.00126 -0.01451 -0.01324 1.96817 A17 1.84890 0.00045 0.00395 0.00007 0.00401 1.85291 A18 1.92033 0.00026 0.00207 0.00882 0.01089 1.93122 A19 1.89168 -0.00024 -0.00401 -0.00001 -0.00404 1.88764 A20 1.86639 -0.00032 -0.00393 0.00594 0.00201 1.86840 A21 1.95676 0.00113 0.00446 0.00737 0.01183 1.96859 A22 1.88920 -0.00046 -0.00257 -0.00284 -0.00536 1.88383 A23 1.87180 -0.00053 -0.00076 0.00376 0.00297 1.87477 A24 1.89460 0.00007 0.00309 -0.00997 -0.00687 1.88773 A25 1.94695 -0.00032 -0.00247 0.00122 -0.00131 1.94564 A26 1.90316 0.00007 -0.00200 0.00039 -0.00162 1.90154 A27 2.14852 0.00074 0.00302 -0.02771 -0.02468 2.12384 A28 2.10957 -0.00001 -0.00034 0.02400 0.02367 2.13324 A29 2.02492 -0.00072 -0.00253 0.00362 0.00110 2.02602 A30 1.93338 0.00011 0.00142 -0.00097 0.00045 1.93383 A31 1.93257 0.00004 -0.00006 -0.00214 -0.00220 1.93037 A32 1.91254 0.00016 0.00100 -0.00004 0.00096 1.91350 A33 1.90057 -0.00012 -0.00139 0.00047 -0.00092 1.89965 A34 1.89553 -0.00010 -0.00051 0.00128 0.00078 1.89631 A35 1.88829 -0.00010 -0.00054 0.00152 0.00098 1.88927 A36 1.97739 -0.00013 -0.00058 0.00201 0.00141 1.97880 A37 2.10380 -0.00007 -0.00313 0.00681 0.00371 2.10751 A38 2.20157 0.00019 0.00351 -0.00860 -0.00507 2.19650 A39 2.08395 0.00040 0.00119 -0.01547 -0.01428 2.06967 A40 2.03582 -0.00079 -0.00337 0.01492 0.01155 2.04737 A41 2.16342 0.00039 0.00219 0.00053 0.00271 2.16613 A42 2.13550 0.00021 0.00070 -0.00507 -0.00437 2.13113 A43 2.06620 -0.00013 -0.00119 0.00145 0.00026 2.06646 A44 2.08144 -0.00008 0.00050 0.00364 0.00413 2.08557 A45 1.99670 -0.00006 -0.00085 0.00987 0.00905 2.00575 A46 2.08123 0.00048 0.00195 0.00140 0.00328 2.08451 A47 2.20520 -0.00042 -0.00106 -0.01115 -0.01228 2.19292 A48 2.04337 -0.00002 -0.00046 -0.00202 -0.00248 2.04088 A49 2.11500 -0.00017 -0.00207 0.00477 0.00271 2.11771 A50 2.12482 0.00019 0.00252 -0.00275 -0.00023 2.12459 A51 2.06317 0.00012 0.00068 0.00197 0.00265 2.06582 A52 2.11954 -0.00015 -0.00088 -0.00074 -0.00162 2.11792 A53 2.10046 0.00003 0.00021 -0.00123 -0.00102 2.09944 A54 1.92551 0.00006 -0.00000 0.00551 0.00547 1.93099 A55 2.14569 0.00016 0.00113 -0.00011 0.00104 2.14673 A56 2.21198 -0.00022 -0.00115 -0.00541 -0.00653 2.20545 A57 1.92550 0.00031 0.00158 -0.00690 -0.00535 1.92015 A58 2.10029 0.00004 0.00040 0.00913 0.00939 2.10967 A59 2.25727 -0.00035 -0.00191 -0.00191 -0.00396 2.25331 A60 2.06426 0.00011 0.00137 -0.00321 -0.00184 2.06242 A61 2.08295 -0.00014 -0.00079 0.00226 0.00146 2.08441 A62 2.13597 0.00003 -0.00057 0.00094 0.00037 2.13634 A63 2.12423 -0.00082 -0.00274 -0.01129 -0.01405 2.11018 A64 2.09365 0.00022 0.00099 -0.00082 0.00015 2.09380 A65 2.06528 0.00060 0.00176 0.01213 0.01391 2.07919 A66 1.99463 0.00060 0.00122 0.01443 0.01566 2.01029 A67 2.12636 -0.00018 0.00076 -0.00815 -0.00739 2.11897 A68 2.16220 -0.00042 -0.00198 -0.00629 -0.00828 2.15392 A69 2.11409 -0.00038 -0.00145 -0.00406 -0.00551 2.10858 A70 2.10053 0.00025 0.00187 -0.01196 -0.01009 2.09043 A71 2.06856 0.00013 -0.00042 0.01604 0.01561 2.08417 A72 2.11309 -0.00021 -0.00057 -0.00796 -0.00852 2.10457 A73 2.07797 0.00026 0.00107 -0.00298 -0.00192 2.07605 A74 2.09213 -0.00004 -0.00050 0.01095 0.01044 2.10256 A75 2.09233 0.00010 0.00041 -0.00075 -0.00036 2.09197 A76 2.09927 -0.00041 -0.00276 0.00191 -0.00084 2.09843 A77 2.09159 0.00031 0.00235 -0.00116 0.00119 2.09278 A78 2.09371 -0.00030 -0.00099 0.00162 0.00061 2.09432 A79 2.09757 -0.00001 -0.00056 0.00021 -0.00035 2.09722 A80 2.09190 0.00031 0.00156 -0.00182 -0.00026 2.09164 A81 2.08787 0.00020 0.00084 -0.00097 -0.00015 2.08772 A82 2.09501 0.00032 0.00147 -0.00115 0.00033 2.09534 A83 2.10030 -0.00053 -0.00231 0.00212 -0.00019 2.10012 A84 3.14687 -0.00057 -0.00399 -0.00425 -0.00824 3.13863 A85 3.13025 0.00076 0.01337 0.00070 0.01407 3.14432 D1 0.00438 0.00025 0.00594 0.00008 0.00601 0.01039 D2 3.11674 0.00011 -0.00037 0.00765 0.00727 3.12401 D3 -0.00081 -0.00023 -0.00405 0.00107 -0.00298 -0.00379 D4 -3.12679 -0.00034 -0.00911 -0.01902 -0.02827 3.12813 D5 -2.81156 0.00032 0.03765 -0.02261 0.01507 -2.79648 D6 -0.72871 0.00021 0.03478 -0.02935 0.00542 -0.72329 D7 1.39813 0.00004 0.03451 -0.01256 0.02193 1.42006 D8 -3.12234 -0.00017 -0.01539 -0.01128 -0.02655 3.13429 D9 -0.00425 -0.00010 0.00185 -0.01237 -0.01048 -0.01473 D10 -0.98587 -0.00018 -0.02304 -0.00220 -0.02525 -1.01112 D11 1.10340 0.00029 -0.01816 -0.01193 -0.03011 1.07329 D12 -3.12869 -0.00014 -0.02224 -0.01095 -0.03324 3.12126 D13 2.18462 -0.00027 -0.04421 -0.00078 -0.04495 2.13967 D14 -2.00929 0.00021 -0.03934 -0.01051 -0.04981 -2.05910 D15 0.04181 -0.00022 -0.04342 -0.00953 -0.05294 -0.01113 D16 0.00031 0.00016 -0.00121 0.01565 0.01450 0.01481 D17 3.14131 0.00011 0.00468 0.00486 0.00953 -3.13235 D18 3.11569 0.00022 0.01798 0.01417 0.03228 -3.13522 D19 -0.02650 0.00017 0.02386 0.00337 0.02731 0.00081 D20 -0.00668 -0.00019 -0.00609 -0.00120 -0.00724 -0.01392 D21 -3.11709 -0.00003 0.00081 -0.00959 -0.00876 -3.12585 D22 0.00615 0.00001 0.00293 0.00211 0.00499 0.01114 D23 3.13702 0.00022 0.00713 0.01322 0.02043 -3.12573 D24 0.00696 0.00000 -0.00195 0.00546 0.00348 0.01044 D25 -3.13819 0.00008 -0.00039 0.00222 0.00178 -3.13641 D26 0.00369 -0.00015 0.00001 -0.01153 -0.01146 -0.00778 D27 -3.13728 -0.00010 -0.00615 -0.00022 -0.00629 3.13961 D28 -0.00682 0.00009 0.00127 0.00357 0.00480 -0.00203 D29 3.13841 0.00001 -0.00033 0.00690 0.00653 -3.13825 D30 -0.89777 -0.00032 -0.02360 -0.00986 -0.03348 -0.93125 D31 1.28615 -0.00011 -0.01966 -0.00936 -0.02902 1.25713 D32 -2.95421 -0.00015 -0.02125 -0.00996 -0.03122 -2.98542 D33 -2.96582 -0.00026 -0.02366 -0.00890 -0.03250 -2.99832 D34 -0.78190 -0.00004 -0.01972 -0.00840 -0.02804 -0.80994 D35 1.26093 -0.00009 -0.02131 -0.00900 -0.03024 1.23069 D36 1.18903 -0.00021 -0.02272 0.00316 -0.01963 1.16941 D37 -2.91023 0.00000 -0.01877 0.00366 -0.01517 -2.92540 D38 -0.86740 -0.00004 -0.02037 0.00306 -0.01737 -0.88477 D39 1.14294 0.00035 -0.00155 -0.01738 -0.01895 1.12399 D40 -0.94317 0.00019 -0.00316 -0.01184 -0.01500 -0.95816 D41 -3.04056 0.00024 -0.00116 -0.00658 -0.00775 -3.04831 D42 -3.08916 -0.00012 -0.00410 -0.01511 -0.01921 -3.10837 D43 1.10792 -0.00029 -0.00571 -0.00957 -0.01525 1.09267 D44 -0.98948 -0.00023 -0.00371 -0.00430 -0.00800 -0.99748 D45 -0.97846 0.00026 -0.00214 -0.04170 -0.04386 -1.02233 D46 -3.06457 0.00009 -0.00375 -0.03616 -0.03990 -3.10448 D47 1.12122 0.00014 -0.00175 -0.03089 -0.03266 1.08856 D48 -3.10634 0.00008 0.00190 -0.01790 -0.01608 -3.12242 D49 0.05673 -0.00014 -0.01025 -0.01206 -0.02238 0.03436 D50 1.12258 0.00036 0.00215 -0.02345 -0.02128 1.10130 D51 -1.99753 0.00015 -0.01000 -0.01761 -0.02758 -2.02511 D52 -0.99941 0.00018 0.00372 -0.00317 0.00058 -0.99883 D53 2.16366 -0.00004 -0.00843 0.00267 -0.00571 2.15795 D54 1.12687 -0.00004 0.00608 -0.00247 0.00361 1.13048 D55 -0.98362 0.00001 0.00692 -0.00098 0.00594 -0.97769 D56 -3.06523 0.00000 0.00698 -0.00151 0.00548 -3.05975 D57 -1.09053 -0.00018 0.00267 0.00969 0.01236 -1.07817 D58 3.08216 -0.00014 0.00351 0.01118 0.01469 3.09685 D59 1.00055 -0.00014 0.00358 0.01066 0.01423 1.01478 D60 -3.12572 0.00019 0.00854 -0.00232 0.00623 -3.11949 D61 1.04697 0.00024 0.00938 -0.00083 0.00856 1.05553 D62 -1.03464 0.00024 0.00945 -0.00135 0.00810 -1.02654 D63 1.90650 0.00030 0.01937 -0.00330 0.01609 1.92259 D64 -1.26834 0.00013 0.01208 0.00555 0.01766 -1.25068 D65 -2.17706 0.00022 0.02226 -0.00716 0.01506 -2.16199 D66 0.93128 0.00005 0.01497 0.00168 0.01663 0.94792 D67 -0.12610 -0.00011 0.01635 0.00091 0.01726 -0.10884 D68 2.98224 -0.00028 0.00906 0.00975 0.01883 3.00107 D69 0.01176 0.00001 -0.00506 -0.00708 -0.01206 -0.00030 D70 -3.12723 -0.00015 -0.00841 -0.00065 -0.00898 -3.13621 D71 3.13284 0.00022 0.00656 -0.01240 -0.00585 3.12699 D72 -0.00615 0.00006 0.00321 -0.00597 -0.00277 -0.00892 D73 3.12937 0.00009 0.00641 0.00035 0.00686 3.13624 D74 -0.00266 0.00010 0.00577 -0.00221 0.00365 0.00099 D75 0.00780 -0.00013 -0.00495 0.00619 0.00123 0.00903 D76 -3.12423 -0.00012 -0.00559 0.00363 -0.00199 -3.12621 D77 -3.13752 -0.00013 -0.00350 0.00754 0.00409 -3.13343 D78 0.00424 -0.00012 -0.00295 0.00614 0.00322 0.00745 D79 0.00154 0.00002 -0.00024 0.00124 0.00101 0.00255 D80 -3.13989 0.00004 0.00031 -0.00017 0.00014 -3.13975 D81 -0.00489 0.00010 0.00370 -0.00182 0.00189 -0.00300 D82 -3.14095 0.00002 0.00073 -0.00262 -0.00189 3.14035 D83 3.12706 0.00010 0.00433 0.00074 0.00511 3.13218 D84 -0.00900 0.00001 0.00137 -0.00005 0.00134 -0.00766 D85 -0.00269 0.00018 0.00165 -0.00202 -0.00037 -0.00306 D86 3.12147 0.00031 0.00732 0.02051 0.02775 -3.13396 D87 -3.13267 -0.00006 -0.00292 -0.01417 -0.01705 3.13347 D88 -0.00850 0.00007 0.00275 0.00837 0.01107 0.00257 D89 -3.11868 -0.00025 -0.07683 -0.00981 -0.08656 3.07795 D90 0.01623 -0.00010 -0.07108 -0.00478 -0.07585 -0.05962 D91 0.01079 -0.00001 -0.07207 0.00291 -0.06916 -0.05837 D92 -3.13748 0.00014 -0.06632 0.00794 -0.05845 3.08725 D93 3.14003 0.00006 0.00158 -0.00089 0.00067 3.14070 D94 0.00181 -0.00005 -0.00122 0.00363 0.00240 0.00422 D95 -0.00173 0.00004 0.00102 0.00052 0.00155 -0.00018 D96 -3.13995 -0.00007 -0.00177 0.00504 0.00328 -3.13667 D97 -3.13837 -0.00012 -0.00327 0.00124 -0.00204 -3.14041 D98 -0.00019 -0.00001 -0.00045 -0.00334 -0.00380 -0.00399 D99 -0.00225 -0.00004 -0.00034 0.00202 0.00169 -0.00056 D100 3.13594 0.00007 0.00248 -0.00256 -0.00007 3.13586 D101 3.13601 0.00008 0.00127 0.00664 0.00789 -3.13928 D102 -0.00904 0.00017 0.00137 0.01098 0.01232 0.00328 D103 0.00100 -0.00007 -0.00439 0.00173 -0.00267 -0.00167 D104 3.13913 0.00002 -0.00429 0.00608 0.00175 3.14088 D105 -3.13440 -0.00012 -0.00305 -0.00919 -0.01230 3.13648 D106 0.00458 -0.00007 -0.00238 -0.00593 -0.00838 -0.00380 D107 0.00074 0.00002 0.00251 -0.00442 -0.00190 -0.00116 D108 3.13972 0.00007 0.00317 -0.00115 0.00203 -3.14144 D109 -0.00290 0.00010 0.00436 0.00309 0.00745 0.00455 D110 3.14077 0.00004 0.00046 0.00134 0.00181 -3.14061 D111 -3.14110 0.00001 0.00425 -0.00113 0.00309 -3.13800 D112 0.00257 -0.00006 0.00035 -0.00287 -0.00255 0.00002 D113 -0.00054 -0.00000 -0.00061 0.00224 0.00161 0.00107 D114 3.13967 0.00004 0.00058 0.00320 0.00378 -3.13974 D115 -3.13950 -0.00006 -0.00129 -0.00103 -0.00236 3.14133 D116 0.00071 -0.00001 -0.00010 -0.00007 -0.00019 0.00052 D117 0.00306 -0.00008 -0.00236 -0.00530 -0.00766 -0.00459 D118 -3.13868 -0.00010 -0.00368 -0.00386 -0.00754 3.13697 D119 -3.14060 -0.00002 0.00153 -0.00355 -0.00203 3.14055 D120 0.00085 -0.00004 0.00021 -0.00212 -0.00192 -0.00107 D121 -0.00136 0.00003 0.00051 0.00266 0.00316 0.00180 D122 3.14038 0.00006 0.00182 0.00123 0.00305 -3.13976 D123 -3.14158 -0.00001 -0.00068 0.00170 0.00101 -3.14057 D124 0.00016 0.00001 0.00063 0.00027 0.00089 0.00106 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.445664 0.001800 NO RMS Displacement 0.075817 0.001200 NO Predicted change in Energy=-5.138850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.724614 -1.742694 2.509751 2 9 0 -3.471368 -1.200882 1.710357 3 9 0 -7.074585 -1.223345 -1.309122 4 8 0 -0.892329 0.309476 -1.323806 5 7 0 -2.076031 2.078265 0.729032 6 7 0 1.534983 -1.030810 0.178715 7 7 0 -1.706719 2.816964 -0.352024 8 7 0 -3.333351 3.874423 0.811259 9 7 0 8.684806 0.983394 -1.547973 10 6 0 -1.582041 -0.206834 -0.188234 11 6 0 -0.912836 -1.570131 0.191210 12 6 0 -1.434673 0.792672 0.992526 13 6 0 -3.065292 -0.470123 -0.506872 14 6 0 -0.849902 -2.527474 -1.010354 15 6 0 0.456095 -1.398063 0.807837 16 6 0 -3.946688 -0.956337 0.458154 17 6 0 -3.603500 -0.254985 -1.777049 18 6 0 2.633974 -0.983727 1.010977 19 6 0 -5.287892 -1.216730 0.225099 20 6 0 -4.947789 -0.500595 -2.064873 21 6 0 -3.031974 2.728390 1.408610 22 6 0 2.388857 -1.338693 2.311866 23 6 0 -5.760223 -0.975047 -1.051975 24 6 0 3.932239 -0.568153 0.468141 25 6 0 -2.495299 3.873834 -0.256453 26 6 0 5.050531 -0.436406 1.300011 27 6 0 4.063033 -0.292941 -0.897670 28 6 0 6.276578 -0.040682 0.785163 29 6 0 5.284667 0.107290 -1.424210 30 6 0 6.402223 0.237539 -0.584279 31 6 0 7.662841 0.651278 -1.118456 32 1 0 -1.554281 -2.022522 0.954613 33 1 0 -0.371286 0.974497 1.153283 34 1 0 -1.867684 0.394139 1.908569 35 1 0 -0.202499 -2.128202 -1.789313 36 1 0 -1.846916 -2.686815 -1.427534 37 1 0 -0.454941 -3.494126 -0.689273 38 1 0 -1.072791 1.267303 -1.375335 39 1 0 -2.949952 0.107809 -2.557497 40 1 0 -5.932270 -1.592257 1.008255 41 1 0 -5.352115 -0.328541 -3.053029 42 1 0 -3.477802 2.341040 2.311779 43 1 0 3.069976 -1.376547 3.145862 44 1 0 -2.457277 4.671271 -0.982353 45 1 0 4.960723 -0.646565 2.361086 46 1 0 3.194862 -0.395799 -1.539350 47 1 0 7.135205 0.057249 1.436711 48 1 0 5.377698 0.320006 -2.481055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.305678 0.000000 3 F 8.699483 4.701162 0.000000 4 O 4.639188 4.258963 6.369461 0.000000 5 N 5.061058 3.696319 6.327736 2.957010 0.000000 6 N 2.568503 5.238169 8.739301 3.153693 4.796730 7 N 5.906913 4.848762 6.786318 2.809820 1.360422 8 N 7.134701 5.156175 6.669338 4.819329 2.194037 9 N 9.341378 12.773423 15.914934 9.603433 11.053466 10 C 3.867641 2.856981 5.697168 1.425412 2.511390 11 C 2.843704 2.998372 6.351252 2.414253 3.866920 12 C 3.659587 2.938991 6.416425 2.427552 1.460657 13 C 5.008277 2.369602 4.157569 2.448861 3.000063 14 C 3.935241 4.004273 6.366843 2.854530 5.073627 15 C 1.757095 4.034649 7.824524 3.045954 4.301480 16 C 5.162215 1.361522 3.602540 3.755898 3.575128 17 C 6.270765 3.615823 3.633883 2.806153 3.749355 18 C 2.543229 6.149105 9.984808 4.422488 5.624894 19 C 6.453409 2.346486 2.355026 4.904017 4.628930 20 C 7.392303 4.113706 2.369976 4.201446 4.764810 21 C 5.942647 3.965262 6.272558 4.230286 1.341013 22 C 1.723972 5.892626 10.133192 5.167277 5.840907 23 C 7.438298 3.594486 1.362102 5.041853 5.105680 24 C 3.979519 7.533714 11.168621 5.220897 6.570457 25 C 7.040250 5.529358 6.932474 4.051346 2.090702 26 C 4.677972 8.565955 12.427602 6.538986 7.578752 27 C 4.985714 8.024548 11.183983 5.010001 6.779151 28 C 6.057669 9.860248 13.566070 7.480881 8.617375 29 C 6.300204 9.391751 12.431208 6.181120 7.918401 30 C 6.762365 10.238272 13.575121 7.332296 8.774613 31 C 8.187429 11.636293 14.857398 8.564458 10.014746 32 H 2.773107 2.218438 6.019712 3.326798 4.139996 33 H 3.228642 3.827939 7.471824 2.617194 2.074716 34 H 3.412841 2.270503 6.331003 3.377385 2.066639 35 H 4.414760 4.877819 6.948015 2.575818 5.248481 36 H 4.796493 3.833171 5.429944 3.146388 5.235385 37 H 3.833095 4.485089 7.025691 3.880892 5.974200 38 H 5.233034 4.622402 6.498402 0.976040 2.468300 39 H 6.527159 4.494344 4.510323 2.407587 3.930357 40 H 6.825777 2.588853 2.609830 5.869932 5.331162 41 H 8.358887 5.195001 2.609365 4.825658 5.552425 42 H 5.863137 3.592626 6.225159 4.901979 2.130517 43 H 2.457524 6.699307 11.080724 6.206485 6.652682 44 H 7.966063 6.539208 7.494852 4.646601 3.130154 45 H 4.378153 8.475311 12.595703 6.982168 7.720376 46 H 4.930666 7.459717 10.305308 4.153192 6.248909 47 H 6.744397 10.684437 14.529200 8.492666 9.456859 48 H 7.128399 9.908936 12.602171 6.375937 8.303867 6 7 8 9 10 6 N 0.000000 7 N 5.059218 0.000000 8 N 6.939892 2.262162 0.000000 9 N 7.626167 10.619608 12.584122 0.000000 10 C 3.244908 3.030796 4.552222 10.424666 0.000000 11 C 2.506560 4.491320 5.990535 10.082657 1.565372 12 C 3.578580 2.445318 3.624227 10.435246 1.554003 13 C 4.684755 3.560146 4.548011 11.885344 1.539768 14 C 3.056397 5.452573 7.104229 10.174767 2.568517 15 C 1.301795 4.877448 6.492998 8.884416 2.562261 16 C 5.489294 4.462247 4.882326 12.936063 2.563421 17 C 5.552560 3.881410 4.881017 12.352672 2.571565 18 C 1.379369 5.928292 7.697433 6.857868 4.451567 19 C 6.825565 5.424809 5.484856 14.255546 3.863168 20 C 6.880490 4.944146 5.478989 13.722865 3.864754 21 C 6.041633 2.205443 1.327045 12.209395 3.642493 22 C 2.318237 6.414011 7.884926 7.741409 4.826969 23 C 7.398496 5.594656 5.733995 14.585622 4.335136 24 C 2.458588 6.627936 8.523087 5.390631 5.564949 25 C 6.363025 1.322107 1.357328 11.619699 4.182170 26 C 3.737606 7.679458 9.439894 4.830611 6.801367 27 C 2.845011 6.577179 8.659899 4.838668 5.690129 28 C 4.881685 8.555254 10.376871 3.505969 7.920416 29 C 4.233765 7.574391 9.667412 3.513377 6.984124 30 C 5.087326 8.512480 10.485983 2.587507 8.006421 31 C 6.485577 9.647087 11.620186 1.157237 9.331105 32 H 3.336025 5.015093 6.161136 10.960719 2.145598 33 H 2.933412 2.728372 4.159372 9.450379 2.158967 34 H 4.074435 3.317570 3.932511 11.119800 2.199851 35 H 2.845390 5.364993 7.252359 9.419366 2.856264 36 H 4.093853 5.609631 7.090241 11.153569 2.785019 37 H 3.283462 6.442867 8.051853 10.213742 3.511080 38 H 3.807477 1.962263 4.085143 9.763253 1.960006 39 H 5.375681 3.707999 5.067829 11.711250 2.753832 40 H 7.534138 6.256746 6.056218 15.060783 4.719691 41 H 7.639992 5.520737 6.055826 14.178206 4.736594 42 H 6.406821 3.234051 2.150276 12.832378 4.041737 43 H 3.358526 7.255174 8.603816 7.689456 5.841719 44 H 7.056907 2.097404 2.149306 11.750164 5.019220 45 H 4.079962 7.988228 9.572511 5.639708 7.035635 46 H 2.471878 5.979723 8.147252 5.660542 4.967899 47 H 5.841996 9.433729 11.160317 3.488172 8.871334 48 H 4.864723 7.807467 9.967727 3.499669 7.346601 11 12 13 14 15 11 C 0.000000 12 C 2.548972 0.000000 13 C 2.516029 2.549855 0.000000 14 C 1.537603 3.921334 3.064986 0.000000 15 C 1.511228 2.899730 3.871653 2.507393 0.000000 16 C 3.106808 3.107218 1.394467 3.770288 4.438682 17 C 3.583758 3.670414 1.396174 3.651620 4.946572 18 C 3.687242 4.439575 5.920244 4.313505 2.226229 19 C 4.389436 4.412928 2.456248 4.789587 5.776318 20 C 4.744961 4.833447 2.443786 4.691793 6.185456 21 C 4.944703 2.543914 3.728360 6.183602 5.436466 22 C 3.930893 4.571953 6.200599 4.789562 2.449733 23 C 5.039522 5.100509 2.795486 5.150050 6.502342 24 C 4.955341 5.561526 7.065812 5.375292 3.589947 25 C 5.686945 3.489761 4.388344 6.652251 6.134846 26 C 6.170618 6.607803 8.314598 6.672740 4.719731 27 C 5.251300 5.914066 7.141227 5.398404 4.140054 28 C 7.374257 7.758922 9.440567 7.758526 5.976706 29 C 6.620602 7.173556 8.420020 6.689260 5.528402 30 C 7.574902 8.013203 9.494241 7.773040 6.322152 31 C 8.955006 9.340290 10.803907 9.087516 7.736122 32 H 1.094939 2.817989 2.613242 2.147608 2.110238 33 H 2.773805 1.090732 3.478607 4.144177 2.536323 34 H 2.778383 1.088789 2.831178 4.253448 3.134254 35 H 2.176808 4.217628 3.548163 1.088727 2.777056 36 H 2.177113 4.258341 2.691799 1.092459 3.458559 37 H 2.164873 4.707968 3.998974 1.092475 2.732180 38 H 3.245101 2.441925 2.782613 3.818799 3.769338 39 H 3.810605 3.920175 2.133629 3.707908 5.019391 40 H 5.085545 5.090826 3.431379 5.547962 6.394458 41 H 5.636828 5.741950 3.425277 5.410892 7.055882 42 H 5.135477 2.883097 4.002199 6.453283 5.631898 43 H 4.962886 5.443733 7.197609 5.827882 3.507020 44 H 6.535873 4.470950 5.199009 7.376067 6.966299 45 H 6.329300 6.696675 8.524860 6.976231 4.823796 46 H 4.609455 5.408831 6.345160 4.602606 3.743616 47 H 8.304855 8.612838 10.397393 8.742475 6.864687 48 H 7.091152 7.661435 8.706651 7.003863 6.163663 16 17 18 19 20 16 C 0.000000 17 C 2.367658 0.000000 18 C 6.603898 6.870970 0.000000 19 C 1.385982 2.787602 7.964160 0.000000 20 C 2.752375 1.396524 8.196182 2.423322 0.000000 21 C 3.913730 4.401772 6.785344 4.696152 5.114859 22 C 6.612229 7.334983 1.370546 7.956251 8.583974 23 C 2.360031 2.386562 8.643980 1.382905 1.382432 24 C 7.888490 7.869327 1.467264 9.246109 9.234480 25 C 5.093893 4.537342 7.177167 5.826175 5.331108 26 C 9.051464 9.186592 2.494564 10.423403 10.549548 27 C 8.150704 7.716895 2.482404 9.463286 9.088476 28 C 10.269397 10.209152 3.769468 11.637599 11.589677 29 C 9.481166 8.902542 3.761200 10.782034 10.270498 30 C 10.469573 10.088596 4.270366 11.807996 11.469950 31 C 11.825874 11.321904 5.700634 13.153558 12.698445 32 H 2.665864 3.845186 4.315525 3.888616 4.790558 33 H 4.122478 4.532734 3.589775 5.462235 5.785914 34 H 2.872238 4.125312 4.792610 4.138453 5.106450 35 H 4.521430 3.882769 4.146929 5.545255 5.024223 36 H 3.310501 3.020189 5.378217 4.090557 3.847229 37 H 4.466459 4.646365 4.328319 5.420334 5.571281 38 H 4.070078 2.980474 4.949922 5.147707 4.314688 39 H 3.349633 1.080669 6.716077 3.868231 2.145737 40 H 2.156280 3.869029 8.587832 1.081470 3.406618 41 H 3.833765 2.165916 8.984600 3.396929 1.081450 42 H 3.811624 4.844962 7.078133 4.504263 5.421331 43 H 7.525551 8.368287 2.214078 8.854961 9.602270 44 H 5.996947 5.119899 7.865952 6.643710 5.841463 45 H 9.113676 9.519633 2.711132 10.484352 10.853066 46 H 7.436797 6.803973 2.676644 8.703121 8.160264 47 H 11.171092 11.213632 4.639608 12.546887 12.592499 48 H 9.859623 9.027079 4.628393 11.110339 10.366401 21 22 23 24 25 21 C 0.000000 22 C 6.836844 0.000000 23 C 5.216634 8.823557 0.000000 24 C 7.762212 2.524892 9.819375 0.000000 25 C 2.091052 7.590895 5.899512 7.846626 0.000000 26 C 8.680703 2.987052 11.076749 1.399979 8.828381 27 C 8.049005 3.767968 9.848118 1.399389 7.796467 28 C 9.731679 4.373789 12.211989 2.423768 9.661999 29 C 9.168509 4.943162 11.104036 2.422040 8.722293 30 C 9.958916 5.194157 12.231688 2.803132 9.617484 31 C 11.183896 6.598637 13.521391 4.233403 10.691854 32 H 4.996084 4.225883 4.776352 5.696819 6.092553 33 H 3.196966 3.783061 6.140401 4.622718 3.860692 34 H 2.655985 4.613404 5.078519 6.053094 4.146022 35 H 6.466771 4.915090 5.723786 4.962450 6.605379 36 H 6.226759 5.808813 4.287792 6.440570 6.695816 37 H 7.054213 4.662607 5.884158 5.398914 7.657495 38 H 3.704527 5.689435 5.206219 5.640712 3.173236 39 H 4.754386 7.369256 3.367017 7.548242 4.436717 40 H 5.219195 8.426437 2.157567 9.932223 6.579545 41 H 5.885075 9.472336 2.142135 9.932537 5.800189 42 H 1.079127 6.925181 5.246019 8.171359 3.148108 43 H 7.556609 1.077453 9.785471 2.926975 8.373442 44 H 3.133970 8.393840 6.541805 8.389363 1.079019 45 H 8.728158 2.663825 11.255913 2.155729 9.103724 46 H 7.564688 4.046054 8.987024 2.145566 7.228660 47 H 10.512246 5.024179 13.173886 3.404152 10.496654 48 H 9.573525 5.886981 11.303659 3.402343 8.919789 26 27 28 29 30 26 C 0.000000 27 C 2.413615 0.000000 28 C 1.387392 2.792014 0.000000 29 C 2.787796 1.389179 2.426337 0.000000 30 C 2.414916 2.418973 1.403055 1.404058 0.000000 31 C 3.722392 3.728125 2.454445 2.458683 1.430274 32 H 6.801368 6.162517 8.079526 7.547590 8.413204 33 H 5.604309 5.047375 6.734998 6.275773 7.031547 34 H 6.994415 6.597004 8.232867 7.895937 8.638875 35 H 6.324589 4.728422 7.277644 5.936305 7.118369 36 H 7.751040 6.398350 8.825486 7.659407 8.792680 37 H 6.604326 5.541038 7.708020 6.815675 7.807499 38 H 6.896026 5.388805 7.771216 6.462608 7.586964 39 H 8.898554 7.217865 9.814493 8.312237 9.558953 40 H 11.047309 10.258014 12.309066 11.602803 12.570761 41 H 11.277218 9.658771 12.249125 10.769593 12.024127 42 H 9.026093 8.608288 10.156332 9.784075 10.508414 43 H 2.865943 4.302385 4.199968 5.290764 5.255768 44 H 9.362944 8.195426 10.080021 8.997936 9.914997 45 H 1.085409 3.398587 2.140584 3.873203 3.396283 46 H 3.392216 1.084461 3.876396 2.152590 3.405942 47 H 2.146683 3.874302 1.082288 3.407619 2.157352 48 H 3.869840 2.147360 3.406796 1.082046 2.157362 31 32 33 34 35 31 C 0.000000 32 H 9.818460 0.000000 33 H 8.355386 3.228168 0.000000 34 H 10.002995 2.616965 1.773832 0.000000 35 H 8.368939 3.060655 4.279498 4.775917 0.000000 36 H 10.083347 2.490290 4.716281 4.541178 1.773990 37 H 9.125073 2.465061 4.834315 4.885001 1.771881 38 H 8.761093 4.059980 2.640407 3.489741 3.529624 39 H 10.723692 4.338332 4.601147 4.604241 3.624686 40 H 13.942145 4.399408 6.126484 4.612721 6.398742 41 H 13.194382 5.775319 6.648280 6.105816 5.599491 42 H 11.778614 4.958075 3.586084 2.558414 6.893525 43 H 6.587177 5.157771 4.619531 5.389499 5.969089 44 H 10.890163 7.026670 4.751676 5.196047 7.208886 45 H 4.592717 6.805638 5.702364 6.922065 6.788220 46 H 4.608293 5.605393 4.673906 6.175882 3.821748 47 H 2.675845 8.947907 7.567634 9.021539 8.308149 48 H 2.681100 8.083538 6.832832 8.471709 6.132766 36 37 38 39 40 36 H 0.000000 37 H 1.770416 0.000000 38 H 4.029522 4.850116 0.000000 39 H 3.209896 4.763326 2.503131 0.000000 40 H 4.880701 6.041509 6.121529 4.949650 0.000000 41 H 4.526600 6.292104 4.865592 2.491253 4.292736 42 H 6.474687 7.224483 4.531202 5.382917 4.816058 43 H 6.841679 5.622939 6.677850 8.424437 9.255070 44 H 7.396766 8.412428 3.695704 4.852730 7.434372 45 H 8.053584 6.836865 7.350308 9.345605 11.017341 46 H 5.539023 4.862439 4.583195 6.248918 9.551248 47 H 9.818976 8.645369 8.760311 10.847426 13.178140 48 H 7.895944 7.195677 6.612776 8.330703 11.989471 41 42 43 44 45 41 H 0.000000 42 H 6.278604 0.000000 43 H 10.509813 7.575589 0.000000 44 H 6.137256 4.162060 9.174354 0.000000 45 H 11.651971 8.951923 2.173402 9.720323 0.000000 46 H 8.680240 8.175936 4.788390 7.611315 4.288888 47 H 13.275533 10.891161 4.637139 10.915896 2.465400 48 H 10.764602 10.270137 6.313958 9.086608 4.955245 46 47 48 46 H 0.000000 47 H 4.958680 0.000000 48 H 2.482732 4.301949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2696018 0.0624885 0.0593360 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3081.5313390080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.49D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.009288 0.001444 0.002572 Rot= 1.000000 -0.000433 -0.000093 -0.000497 Ang= -0.08 deg. B after Tr= 0.011521 0.001997 -0.000470 Rot= 0.999996 -0.002609 -0.000190 -0.000449 Ang= -0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2429 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3394 439. Error on total polarization charges = 0.02215 SCF Done: E(RB3LYP) = -1795.82390246 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000826093 -0.000518599 0.001514529 2 9 -0.003973677 -0.000913724 0.003401895 3 9 0.003252568 0.000859037 0.000220874 4 8 -0.005071039 -0.000821876 0.002063930 5 7 0.004256501 -0.005082737 0.000126101 6 7 -0.004208035 -0.001894307 0.002119283 7 7 -0.003382664 0.000524623 0.001188129 8 7 0.003731750 -0.002203732 -0.000381316 9 7 -0.000555789 -0.000036639 0.000156022 10 6 0.000215588 0.001761473 -0.002081195 11 6 0.001387491 -0.001866600 0.002198913 12 6 0.000832734 0.001282234 0.001146294 13 6 -0.000376071 0.001587175 0.000786658 14 6 0.000138911 -0.000776255 -0.000091358 15 6 0.002914147 -0.000721785 -0.003404188 16 6 -0.001867440 0.000195059 -0.001969978 17 6 -0.001898710 0.000442761 -0.000705934 18 6 -0.000046126 0.000223301 0.000673492 19 6 0.001536265 -0.000255812 0.002526863 20 6 0.002130241 0.000735454 -0.000707120 21 6 -0.004699529 -0.001118759 0.003077046 22 6 -0.003457932 -0.000330422 0.000939350 23 6 -0.002894693 -0.000707988 -0.001163450 24 6 -0.001648878 -0.000544015 0.000617040 25 6 -0.000349641 0.006965263 -0.005256022 26 6 0.004529488 0.000339816 0.001759961 27 6 0.001972192 0.001394621 -0.004304330 28 6 -0.000951872 -0.000470742 0.002529487 29 6 -0.000805968 -0.000156050 -0.000123264 30 6 -0.000086650 0.000188079 -0.001627492 31 6 -0.000979900 -0.000574810 0.000249967 32 1 0.003192120 0.000878447 -0.002134772 33 1 -0.000682507 0.000551669 0.000246281 34 1 0.000695584 0.000763136 -0.001047752 35 1 0.000175169 -0.000063379 -0.000365067 36 1 0.000824211 -0.000160927 0.000199385 37 1 -0.000147140 0.000251304 -0.000276384 38 1 0.000930584 -0.001205335 0.000398679 39 1 0.000260711 0.000315769 -0.000728911 40 1 0.000164637 -0.000099756 0.000398801 41 1 -0.000053915 0.000087526 -0.000564770 42 1 0.000155645 -0.000238192 -0.000059318 43 1 -0.000533522 -0.000765917 0.000525914 44 1 -0.000167005 0.000460508 -0.000291555 45 1 0.002167383 0.001078652 -0.002054233 46 1 0.002308913 0.000516537 0.000555029 47 1 0.000186157 0.000034317 0.000310843 48 1 0.000053617 0.000091596 -0.000592358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965263 RMS 0.001836024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010887200 RMS 0.001884243 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.07595206 RMS(Int)= 0.00135300 Iteration 2 RMS(Cart)= 0.00242321 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 35 ITU= 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 ITU= 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99368. Iteration 1 RMS(Cart)= 0.04465455 RMS(Int)= 0.00071682 Iteration 2 RMS(Cart)= 0.00118446 RMS(Int)= 0.00003453 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32798 0.00015 0.00272 0.00000 -0.00484 3.32314 R2 3.25359 -0.00001 -0.00078 0.00000 0.00348 3.25706 R3 2.57701 0.00051 0.00204 0.00000 -0.00207 2.57494 R4 2.56495 -0.00013 -0.00100 0.00000 0.00805 2.57300 R5 2.68171 0.00065 0.00002 0.00000 0.01195 2.69366 R6 1.84174 0.00038 -0.00009 0.00000 0.00262 1.84436 R7 2.57164 -0.00021 0.00012 0.00000 -0.00069 2.57096 R8 2.75977 0.00005 -0.00087 0.00000 -0.00040 2.75937 R9 2.54217 0.00013 -0.00005 0.00000 -0.00806 2.53412 R10 2.45251 -0.00005 -0.00108 0.00000 0.00643 2.45895 R11 2.61239 0.00038 0.00181 0.00000 -0.00394 2.60844 R12 2.50279 -0.00032 -0.00106 0.00000 -0.00544 2.49735 R13 2.50606 -0.00002 -0.00012 0.00000 0.00157 2.50763 R14 2.56480 0.00053 0.00151 0.00000 0.00166 2.56647 R15 2.18643 0.00008 0.00002 0.00000 0.00045 2.18688 R16 2.96929 0.00117 0.00244 0.00000 -0.00872 2.96056 R17 2.93394 0.00093 0.00252 0.00000 0.00522 2.93916 R18 2.91266 0.00179 0.00515 0.00000 0.00223 2.91489 R19 2.90660 0.00048 0.00196 0.00000 0.00101 2.90761 R20 2.85929 -0.00028 -0.00121 0.00000 -0.00469 2.85460 R21 2.06216 -0.00027 -0.00036 0.00000 0.00662 2.06878 R22 2.06056 -0.00012 -0.00038 0.00000 0.00024 2.06081 R23 2.05582 -0.00033 -0.00062 0.00000 0.00107 2.05689 R24 2.63775 0.00057 -0.00039 0.00000 -0.00297 2.63477 R25 2.64165 0.00083 0.00247 0.00000 -0.00079 2.64085 R26 2.05787 0.00002 0.00041 0.00000 -0.00006 2.05781 R27 2.06220 0.00009 0.00016 0.00000 0.00241 2.06461 R28 2.06379 -0.00010 -0.00036 0.00000 0.00032 2.06412 R29 2.61639 0.00024 0.00094 0.00000 0.00368 2.62007 R30 2.63347 -0.00014 -0.00106 0.00000 0.00451 2.63799 R31 2.04373 -0.00022 -0.00057 0.00000 -0.00213 2.04160 R32 2.59635 -0.00094 -0.00190 0.00000 -0.00828 2.58807 R33 2.78737 -0.00065 -0.00167 0.00000 -0.01631 2.77106 R34 2.61799 -0.00044 -0.00133 0.00000 -0.00601 2.61198 R35 2.04410 0.00006 0.00012 0.00000 -0.00029 2.04380 R36 2.61373 0.00021 0.00116 0.00000 -0.00015 2.61358 R37 2.04495 0.00007 0.00022 0.00000 -0.00108 2.04387 R38 2.03908 -0.00009 -0.00028 0.00000 -0.00011 2.03897 R39 2.03796 -0.00025 -0.00069 0.00000 -0.00256 2.03541 R40 2.65685 -0.00020 -0.00012 0.00000 -0.01140 2.64546 R41 2.65347 0.00056 0.00136 0.00000 -0.00764 2.64583 R42 2.03981 -0.00012 -0.00027 0.00000 -0.00102 2.03878 R43 2.61920 -0.00057 -0.00099 0.00000 0.00160 2.62080 R44 2.04366 0.00083 0.00192 0.00000 0.00938 2.05304 R45 2.62209 -0.00039 -0.00083 0.00000 0.00226 2.62434 R46 2.04313 0.00016 0.00026 0.00000 0.00646 2.04959 R47 2.65362 0.00053 0.00069 0.00000 -0.00155 2.65207 R48 2.04571 0.00010 0.00028 0.00000 -0.00020 2.04551 R49 2.64960 0.00046 0.00123 0.00000 0.00491 2.65451 R50 2.04577 0.00021 0.00049 0.00000 -0.00052 2.04526 R51 2.69815 0.00010 -0.00000 0.00000 0.00467 2.70282 A1 1.55989 -0.00012 -0.00070 0.00000 0.00059 1.56048 A2 1.87911 0.00179 0.00968 0.00000 0.01451 1.89362 A3 2.11244 -0.00089 -0.00587 0.00000 -0.02164 2.09080 A4 1.90505 0.00034 0.00088 0.00000 0.00603 1.91108 A5 2.26540 0.00055 0.00526 0.00000 0.01586 2.28126 A6 1.96527 0.00000 0.00049 0.00000 -0.00598 1.95929 A7 1.79929 -0.00044 -0.00104 0.00000 -0.01311 1.78618 A8 1.80027 -0.00057 -0.00105 0.00000 -0.01538 1.78489 A9 1.87339 -0.00051 -0.00199 0.00000 0.00190 1.87529 A10 1.90095 0.00016 0.00215 0.00000 0.00455 1.90550 A11 1.92548 0.00015 0.00004 0.00000 0.01703 1.94251 A12 1.92393 0.00008 -0.00245 0.00000 -0.01351 1.91042 A13 1.90476 0.00041 0.00357 0.00000 -0.01200 1.89276 A14 1.93441 -0.00030 -0.00137 0.00000 0.00174 1.93615 A15 1.94980 -0.00028 0.00018 0.00000 0.00053 1.95034 A16 1.98141 0.00012 0.00126 0.00000 -0.01199 1.96942 A17 1.84890 0.00045 0.00395 0.00000 0.00795 1.85685 A18 1.92033 0.00026 0.00207 0.00000 0.01298 1.93331 A19 1.89168 -0.00024 -0.00401 0.00000 -0.00804 1.88365 A20 1.86639 -0.00032 -0.00393 0.00000 -0.00189 1.86450 A21 1.95676 0.00113 0.00446 0.00000 0.01629 1.97306 A22 1.88920 -0.00046 -0.00257 0.00000 -0.00794 1.88126 A23 1.87180 -0.00053 -0.00076 0.00000 0.00221 1.87401 A24 1.89460 0.00007 0.00309 0.00000 -0.00378 1.89083 A25 1.94695 -0.00032 -0.00247 0.00000 -0.00380 1.94315 A26 1.90316 0.00007 -0.00200 0.00000 -0.00363 1.89953 A27 2.14852 0.00074 0.00302 0.00000 -0.02169 2.12683 A28 2.10957 -0.00001 -0.00034 0.00000 0.02330 2.13287 A29 2.02492 -0.00072 -0.00253 0.00000 -0.00144 2.02348 A30 1.93338 0.00011 0.00142 0.00000 0.00187 1.93525 A31 1.93257 0.00004 -0.00006 0.00000 -0.00226 1.93031 A32 1.91254 0.00016 0.00100 0.00000 0.00196 1.91450 A33 1.90057 -0.00012 -0.00139 0.00000 -0.00231 1.89827 A34 1.89553 -0.00010 -0.00051 0.00000 0.00027 1.89580 A35 1.88829 -0.00010 -0.00054 0.00000 0.00045 1.88874 A36 1.97739 -0.00013 -0.00058 0.00000 0.00081 1.97820 A37 2.10380 -0.00007 -0.00313 0.00000 0.00059 2.10439 A38 2.20157 0.00019 0.00351 0.00000 -0.00156 2.20001 A39 2.08395 0.00040 0.00119 0.00000 -0.01309 2.07086 A40 2.03582 -0.00079 -0.00337 0.00000 0.00818 2.04399 A41 2.16342 0.00039 0.00219 0.00000 0.00491 2.16833 A42 2.13550 0.00021 0.00070 0.00000 -0.00366 2.13184 A43 2.06620 -0.00013 -0.00119 0.00000 -0.00094 2.06527 A44 2.08144 -0.00008 0.00050 0.00000 0.00463 2.08607 A45 1.99670 -0.00006 -0.00085 0.00000 0.00819 2.00489 A46 2.08123 0.00048 0.00195 0.00000 0.00519 2.08642 A47 2.20520 -0.00042 -0.00106 0.00000 -0.01337 2.19183 A48 2.04337 -0.00002 -0.00046 0.00000 -0.00294 2.04043 A49 2.11500 -0.00017 -0.00207 0.00000 0.00064 2.11565 A50 2.12482 0.00019 0.00252 0.00000 0.00229 2.12711 A51 2.06317 0.00012 0.00068 0.00000 0.00333 2.06650 A52 2.11954 -0.00015 -0.00088 0.00000 -0.00251 2.11703 A53 2.10046 0.00003 0.00021 0.00000 -0.00081 2.09965 A54 1.92551 0.00006 -0.00000 0.00000 0.00551 1.93102 A55 2.14569 0.00016 0.00113 0.00000 0.00217 2.14786 A56 2.21198 -0.00022 -0.00115 0.00000 -0.00768 2.20430 A57 1.92550 0.00031 0.00158 0.00000 -0.00379 1.92172 A58 2.10029 0.00004 0.00040 0.00000 0.00973 2.11001 A59 2.25727 -0.00035 -0.00191 0.00000 -0.00593 2.25134 A60 2.06426 0.00011 0.00137 0.00000 -0.00047 2.06379 A61 2.08295 -0.00014 -0.00079 0.00000 0.00067 2.08362 A62 2.13597 0.00003 -0.00057 0.00000 -0.00020 2.13578 A63 2.12423 -0.00082 -0.00274 0.00000 -0.01681 2.10742 A64 2.09365 0.00022 0.00099 0.00000 0.00112 2.09477 A65 2.06528 0.00060 0.00176 0.00000 0.01566 2.08095 A66 1.99463 0.00060 0.00122 0.00000 0.01688 2.01151 A67 2.12636 -0.00018 0.00076 0.00000 -0.00663 2.11973 A68 2.16220 -0.00042 -0.00198 0.00000 -0.01025 2.15194 A69 2.11409 -0.00038 -0.00145 0.00000 -0.00696 2.10713 A70 2.10053 0.00025 0.00187 0.00000 -0.00822 2.09231 A71 2.06856 0.00013 -0.00042 0.00000 0.01518 2.08375 A72 2.11309 -0.00021 -0.00057 0.00000 -0.00908 2.10401 A73 2.07797 0.00026 0.00107 0.00000 -0.00085 2.07712 A74 2.09213 -0.00004 -0.00050 0.00000 0.00993 2.10206 A75 2.09233 0.00010 0.00041 0.00000 0.00003 2.09236 A76 2.09927 -0.00041 -0.00276 0.00000 -0.00360 2.09567 A77 2.09159 0.00031 0.00235 0.00000 0.00354 2.09513 A78 2.09371 -0.00030 -0.00099 0.00000 -0.00038 2.09333 A79 2.09757 -0.00001 -0.00056 0.00000 -0.00092 2.09666 A80 2.09190 0.00031 0.00156 0.00000 0.00129 2.09320 A81 2.08787 0.00020 0.00084 0.00000 0.00069 2.08856 A82 2.09501 0.00032 0.00147 0.00000 0.00180 2.09682 A83 2.10030 -0.00053 -0.00231 0.00000 -0.00250 2.09781 A84 3.14687 -0.00057 -0.00399 0.00000 -0.01222 3.13465 A85 3.13025 0.00076 0.01337 0.00000 0.02743 3.15768 D1 0.00438 0.00025 0.00594 0.00000 0.01195 0.01633 D2 3.11674 0.00011 -0.00037 0.00000 0.00688 3.12361 D3 -0.00081 -0.00023 -0.00405 0.00000 -0.00703 -0.00784 D4 3.15640 -0.00034 -0.00911 0.00000 -0.03744 3.11896 D5 -2.81156 0.00032 0.03765 0.00000 0.05271 -2.75884 D6 -0.72871 0.00021 0.03478 0.00000 0.04018 -0.68853 D7 1.39813 0.00004 0.03451 0.00000 0.05646 1.45459 D8 3.16084 -0.00017 -0.01539 0.00000 -0.04170 3.11914 D9 -0.00425 -0.00010 0.00185 0.00000 -0.00864 -0.01289 D10 -0.98587 -0.00018 -0.02304 0.00000 -0.04832 -1.03419 D11 1.10340 0.00029 -0.01816 0.00000 -0.04832 1.05508 D12 3.15450 -0.00014 -0.02224 0.00000 -0.05553 3.09897 D13 2.18462 -0.00027 -0.04421 0.00000 -0.08911 2.09551 D14 -2.00929 0.00021 -0.03934 0.00000 -0.08911 -2.09840 D15 0.04181 -0.00022 -0.04342 0.00000 -0.09632 -0.05452 D16 0.00031 0.00016 -0.00121 0.00000 0.01328 0.01359 D17 -3.14188 0.00011 0.00468 0.00000 0.01416 -3.12772 D18 -3.16750 0.00022 0.01798 0.00000 0.05044 -3.11705 D19 -0.02650 0.00017 0.02386 0.00000 0.05132 0.02482 D20 -0.00668 -0.00019 -0.00609 0.00000 -0.01331 -0.01999 D21 -3.11709 -0.00003 0.00081 0.00000 -0.00795 -3.12504 D22 0.00615 0.00001 0.00293 0.00000 0.00789 0.01405 D23 -3.14617 0.00022 0.00713 0.00000 0.02760 -3.11857 D24 0.00696 0.00000 -0.00195 0.00000 0.00155 0.00850 D25 -3.13819 0.00008 -0.00039 0.00000 0.00138 -3.13681 D26 0.00369 -0.00015 0.00001 0.00000 -0.01142 -0.00773 D27 3.14590 -0.00010 -0.00615 0.00000 -0.01234 3.13356 D28 -0.00682 0.00009 0.00127 0.00000 0.00603 -0.00079 D29 -3.14478 0.00001 -0.00033 0.00000 0.00619 -3.13859 D30 -0.89777 -0.00032 -0.02360 0.00000 -0.05707 -0.95484 D31 1.28615 -0.00011 -0.01966 0.00000 -0.04867 1.23748 D32 -2.95421 -0.00015 -0.02125 0.00000 -0.05248 -3.00668 D33 -2.96582 -0.00026 -0.02366 0.00000 -0.05617 -3.02199 D34 -0.78190 -0.00004 -0.01972 0.00000 -0.04777 -0.82967 D35 1.26093 -0.00009 -0.02131 0.00000 -0.05157 1.20936 D36 1.18903 -0.00021 -0.02272 0.00000 -0.04233 1.14670 D37 -2.91023 0.00000 -0.01877 0.00000 -0.03393 -2.94416 D38 -0.86740 -0.00004 -0.02037 0.00000 -0.03774 -0.90514 D39 1.14294 0.00035 -0.00155 0.00000 -0.02049 1.12245 D40 -0.94317 0.00019 -0.00316 0.00000 -0.01815 -0.96132 D41 -3.04056 0.00024 -0.00116 0.00000 -0.00890 -3.04947 D42 -3.08916 -0.00012 -0.00410 0.00000 -0.02331 -3.11247 D43 1.10792 -0.00029 -0.00571 0.00000 -0.02097 1.08694 D44 -0.98948 -0.00023 -0.00371 0.00000 -0.01173 -1.00121 D45 -0.97846 0.00026 -0.00214 0.00000 -0.04599 -1.02446 D46 -3.06457 0.00009 -0.00375 0.00000 -0.04365 -3.10822 D47 1.12122 0.00014 -0.00175 0.00000 -0.03441 1.08681 D48 -3.10634 0.00008 0.00190 0.00000 -0.01417 -3.12051 D49 0.05673 -0.00014 -0.01025 0.00000 -0.03261 0.02412 D50 1.12258 0.00036 0.00215 0.00000 -0.01914 1.10344 D51 -1.99753 0.00015 -0.01000 0.00000 -0.03759 -2.03512 D52 -0.99941 0.00018 0.00372 0.00000 0.00430 -0.99511 D53 2.16366 -0.00004 -0.00843 0.00000 -0.01414 2.14952 D54 1.12687 -0.00004 0.00608 0.00000 0.00970 1.13657 D55 -0.98362 0.00001 0.00692 0.00000 0.01286 -0.97076 D56 -3.06523 0.00000 0.00698 0.00000 0.01247 -3.05276 D57 -1.09053 -0.00018 0.00267 0.00000 0.01502 -1.07551 D58 3.08216 -0.00014 0.00351 0.00000 0.01819 3.10035 D59 1.00055 -0.00014 0.00358 0.00000 0.01780 1.01835 D60 -3.12572 0.00019 0.00854 0.00000 0.01477 -3.11095 D61 1.04697 0.00024 0.00938 0.00000 0.01794 1.06491 D62 -1.03464 0.00024 0.00945 0.00000 0.01755 -1.01709 D63 1.90650 0.00030 0.01937 0.00000 0.03547 1.94197 D64 -1.26834 0.00013 0.01208 0.00000 0.02976 -1.23858 D65 -2.17706 0.00022 0.02226 0.00000 0.03732 -2.13973 D66 0.93128 0.00005 0.01497 0.00000 0.03161 0.96290 D67 -0.12610 -0.00011 0.01635 0.00000 0.03359 -0.09251 D68 2.98224 -0.00028 0.00906 0.00000 0.02787 3.01011 D69 0.01176 0.00001 -0.00506 0.00000 -0.01701 -0.00525 D70 -3.12723 -0.00015 -0.00841 0.00000 -0.01723 3.13873 D71 3.13284 0.00022 0.00656 0.00000 0.00065 3.13349 D72 -0.00615 0.00006 0.00321 0.00000 0.00043 -0.00572 D73 3.12937 0.00009 0.00641 0.00000 0.01342 -3.14039 D74 -0.00266 0.00010 0.00577 0.00000 0.00955 0.00689 D75 0.00780 -0.00013 -0.00495 0.00000 -0.00373 0.00407 D76 -3.12423 -0.00012 -0.00559 0.00000 -0.00761 -3.13184 D77 -3.13752 -0.00013 -0.00350 0.00000 0.00062 -3.13690 D78 0.00424 -0.00012 -0.00295 0.00000 0.00027 0.00451 D79 0.00154 0.00002 -0.00024 0.00000 0.00081 0.00235 D80 -3.13989 0.00004 0.00031 0.00000 0.00046 -3.13943 D81 -0.00489 0.00010 0.00370 0.00000 0.00561 0.00072 D82 3.14224 0.00002 0.00073 0.00000 -0.00115 3.14108 D83 3.12706 0.00010 0.00433 0.00000 0.00950 3.13657 D84 -0.00900 0.00001 0.00137 0.00000 0.00274 -0.00626 D85 -0.00269 0.00018 0.00165 0.00000 0.00127 -0.00142 D86 -3.16171 0.00031 0.00732 0.00000 0.03503 -3.12668 D87 3.15052 -0.00006 -0.00292 0.00000 -0.01995 3.13057 D88 -0.00850 0.00007 0.00275 0.00000 0.01381 0.00531 D89 3.16451 -0.00025 -0.07683 0.00000 -0.16335 3.00116 D90 0.01623 -0.00010 -0.07108 0.00000 -0.14695 -0.13071 D91 0.01079 -0.00001 -0.07207 0.00000 -0.14121 -0.13042 D92 3.14570 0.00014 -0.06632 0.00000 -0.12480 3.02090 D93 3.14003 0.00006 0.00158 0.00000 0.00223 -3.14092 D94 0.00181 -0.00005 -0.00122 0.00000 0.00116 0.00298 D95 -0.00173 0.00004 0.00102 0.00000 0.00258 0.00085 D96 -3.13995 -0.00007 -0.00177 0.00000 0.00152 -3.13843 D97 -3.13837 -0.00012 -0.00327 0.00000 -0.00534 3.13948 D98 -0.00019 -0.00001 -0.00045 0.00000 -0.00426 -0.00445 D99 -0.00225 -0.00004 -0.00034 0.00000 0.00135 -0.00089 D100 3.13594 0.00007 0.00248 0.00000 0.00243 3.13836 D101 -3.14717 0.00008 0.00127 0.00000 0.00914 -3.13803 D102 -0.00904 0.00017 0.00137 0.00000 0.01367 0.00464 D103 0.00100 -0.00007 -0.00439 0.00000 -0.00708 -0.00608 D104 3.13913 0.00002 -0.00429 0.00000 -0.00255 3.13658 D105 3.14879 -0.00012 -0.00305 0.00000 -0.01540 3.13339 D106 0.00458 -0.00007 -0.00238 0.00000 -0.01080 -0.00622 D107 0.00074 0.00002 0.00251 0.00000 0.00063 0.00137 D108 -3.14347 0.00007 0.00317 0.00000 0.00523 -3.13824 D109 -0.00290 0.00010 0.00436 0.00000 0.01179 0.00889 D110 -3.14241 0.00004 0.00046 0.00000 0.00227 -3.14015 D111 -3.14110 0.00001 0.00425 0.00000 0.00733 -3.13377 D112 0.00257 -0.00006 0.00035 0.00000 -0.00220 0.00038 D113 -0.00054 -0.00000 -0.00061 0.00000 0.00100 0.00046 D114 -3.14352 0.00004 0.00058 0.00000 0.00436 -3.13916 D115 3.14369 -0.00006 -0.00129 0.00000 -0.00365 3.14003 D116 0.00071 -0.00001 -0.00010 0.00000 -0.00029 0.00042 D117 0.00306 -0.00008 -0.00236 0.00000 -0.01003 -0.00696 D118 3.14451 -0.00010 -0.00368 0.00000 -0.01122 3.13329 D119 3.14259 -0.00002 0.00153 0.00000 -0.00051 -3.14111 D120 0.00085 -0.00004 0.00021 0.00000 -0.00171 -0.00086 D121 -0.00136 0.00003 0.00051 0.00000 0.00368 0.00232 D122 -3.14281 0.00006 0.00182 0.00000 0.00487 -3.13793 D123 -3.14158 -0.00001 -0.00068 0.00000 0.00033 -3.14125 D124 0.00016 0.00001 0.00063 0.00000 0.00152 0.00169 Item Value Threshold Converged? Maximum Force 0.010887 0.000450 NO RMS Force 0.001884 0.000300 NO Maximum Displacement 0.267450 0.001800 NO RMS Displacement 0.044813 0.001200 NO Predicted change in Energy=-1.448125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745836 -1.778141 2.504737 2 9 0 -3.497026 -1.210335 1.703517 3 9 0 -7.076523 -1.176874 -1.342188 4 8 0 -0.879241 0.304928 -1.304029 5 7 0 -2.072201 2.072176 0.754766 6 7 0 1.536958 -1.040795 0.174636 7 7 0 -1.665733 2.824692 -0.303271 8 7 0 -3.347571 3.856696 0.805152 9 7 0 8.673415 1.017515 -1.560850 10 6 0 -1.579546 -0.212823 -0.175603 11 6 0 -0.912310 -1.578143 0.205359 12 6 0 -1.440181 0.781305 1.012403 13 6 0 -3.063736 -0.470624 -0.507275 14 6 0 -0.869383 -2.545038 -0.990757 15 6 0 0.462489 -1.410780 0.808509 16 6 0 -3.957689 -0.954809 0.446864 17 6 0 -3.593991 -0.237814 -1.779116 18 6 0 2.643184 -1.001671 0.999282 19 6 0 -5.300369 -1.200799 0.203903 20 6 0 -4.937729 -0.470226 -2.077548 21 6 0 -3.060817 2.706554 1.401660 22 6 0 2.407308 -1.369299 2.297309 23 6 0 -5.761870 -0.945571 -1.073730 24 6 0 3.936406 -0.576083 0.454554 25 6 0 -2.465577 3.873966 -0.227449 26 6 0 5.033934 -0.365890 1.297771 27 6 0 4.081174 -0.363988 -0.921808 28 6 0 6.255733 0.040682 0.782687 29 6 0 5.298234 0.048524 -1.448311 30 6 0 6.396279 0.255528 -0.597046 31 6 0 7.651030 0.684684 -1.132867 32 1 0 -1.545078 -2.026177 0.978243 33 1 0 -0.378712 0.959226 1.188153 34 1 0 -1.883933 0.377679 1.920652 35 1 0 -0.224989 -2.158887 -1.779076 36 1 0 -1.871518 -2.696533 -1.398711 37 1 0 -0.482378 -3.513860 -0.667190 38 1 0 -1.025013 1.269179 -1.343198 39 1 0 -2.932975 0.129064 -2.550902 40 1 0 -5.951428 -1.575223 0.982135 41 1 0 -5.333785 -0.284796 -3.066764 42 1 0 -3.536907 2.308766 2.284439 43 1 0 3.094254 -1.409036 3.125952 44 1 0 -2.405872 4.680118 -0.941964 45 1 0 4.932123 -0.522779 2.367974 46 1 0 3.227681 -0.524864 -1.571436 47 1 0 7.097738 0.198778 1.444279 48 1 0 5.401908 0.212615 -2.513068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.355024 0.000000 3 F 8.737829 4.700025 0.000000 4 O 4.635380 4.265461 6.372087 0.000000 5 N 5.082192 3.702045 6.324301 2.963942 0.000000 6 N 2.568837 5.263765 8.747076 3.136151 4.801372 7 N 5.906492 4.864389 6.809444 2.822995 1.360491 8 N 7.169098 5.148224 6.622159 4.812105 2.193997 9 N 9.337623 12.796056 15.903575 9.582639 11.042764 10 C 3.878381 2.864063 5.701498 1.425425 2.515853 11 C 2.841934 3.010069 6.368158 2.413567 3.869370 12 C 3.681914 2.945315 6.414586 2.430523 1.460197 13 C 5.029379 2.371184 4.159126 2.451187 3.006946 14 C 3.926262 3.993125 6.365844 2.867148 5.080579 15 C 1.758530 4.064355 7.843272 3.034257 4.307961 16 C 5.199602 1.362601 3.602381 3.758910 3.579456 17 C 6.289523 3.617172 3.633286 2.808940 3.751327 18 C 2.543469 6.183985 9.999295 4.406804 5.634108 19 C 6.494902 2.345416 2.354930 4.907896 4.629999 20 C 7.416933 4.113374 2.369503 4.203632 4.764144 21 C 5.984971 3.952647 6.223793 4.224670 1.340996 22 C 1.723563 5.936246 10.160020 5.155005 5.855697 23 C 7.473208 3.593427 1.361574 5.045478 5.105277 24 C 3.978434 7.564265 11.174697 5.201851 6.573185 25 C 7.051548 5.535579 6.929246 4.051360 2.089482 26 C 4.673222 8.582249 12.421363 6.494998 7.532342 27 C 4.986534 8.064598 11.195164 5.019886 6.827137 28 C 6.052482 9.875691 13.555316 7.438553 8.572177 29 C 6.299811 9.427372 12.435734 6.184477 7.954371 30 C 6.759022 10.262496 13.569208 7.309956 8.765999 31 C 8.184093 11.658273 14.846213 8.540436 10.001475 32 H 2.764054 2.236453 6.058267 3.329588 4.138152 33 H 3.239009 3.833599 7.471695 2.624806 2.072290 34 H 3.450276 2.273984 6.326590 3.378352 2.065443 35 H 4.408914 4.871799 6.935325 2.593087 5.266350 36 H 4.788621 3.804587 5.422604 3.162648 5.236251 37 H 3.818684 4.473765 7.028504 3.891812 5.979405 38 H 5.218110 4.641262 6.527170 0.975994 2.478479 39 H 6.536862 4.495801 4.509485 2.409033 3.929892 40 H 6.871159 2.584110 2.612853 5.872699 5.329505 41 H 8.380543 5.194794 2.609042 4.826797 5.549535 42 H 5.923953 3.566950 6.150691 4.894452 2.131018 43 H 2.457074 6.745945 11.111385 6.192824 6.665855 44 H 7.970076 6.548788 7.501968 4.648008 3.129151 45 H 4.372601 8.483206 12.585735 6.923919 7.641779 46 H 4.934111 7.511117 10.327357 4.198437 6.343861 47 H 6.736426 10.691203 14.510909 8.437811 9.384712 48 H 7.128848 9.949643 12.610031 6.397119 8.366540 6 7 8 9 10 6 N 0.000000 7 N 5.042581 0.000000 8 N 6.945618 2.263231 0.000000 9 N 7.627422 10.570969 12.576288 0.000000 10 C 3.243578 3.041419 4.544094 10.419014 0.000000 11 C 2.507709 4.495699 5.985627 10.086777 1.566663 12 C 3.589604 2.440758 3.624793 10.438498 1.555336 13 C 4.685775 3.585407 4.530865 11.877933 1.542495 14 C 3.067794 5.471820 7.095696 10.202048 2.570609 15 C 1.301218 4.868738 6.500991 8.884244 2.563881 16 C 5.502058 4.483346 4.863250 12.940856 2.567795 17 C 5.548745 3.908355 4.848110 12.333400 2.574853 18 C 1.380329 5.908000 7.715606 6.855295 4.453547 19 C 6.839262 5.447236 5.454648 14.258398 3.868417 20 C 6.878914 4.970966 5.436986 13.701956 3.867951 21 C 6.057042 2.206129 1.326980 12.219719 3.633826 22 C 2.317577 6.398612 7.915567 7.736044 4.831949 23 C 7.405429 5.620216 5.693927 14.576298 4.339976 24 C 2.460013 6.597237 8.533978 5.388939 5.563702 25 C 6.351129 1.321542 1.358115 11.576459 4.182055 26 C 3.734404 7.591357 9.398008 4.830253 6.777343 27 C 2.851892 6.601303 8.716812 4.837934 5.711691 28 C 4.879155 8.466383 10.333727 3.505931 7.897732 29 C 4.238840 7.583869 9.712375 3.513326 6.999424 30 C 5.088118 8.466578 10.482232 2.587449 8.000671 31 C 6.486040 9.595308 11.609772 1.157246 9.323379 32 H 3.334023 5.018742 6.155254 10.960322 2.149605 33 H 2.949084 2.713067 4.166071 9.460519 2.162298 34 H 4.094282 3.313806 3.935751 11.134983 2.199007 35 H 2.858597 5.393497 7.253689 9.450860 2.862361 36 H 4.102998 5.632607 7.069693 11.181058 2.783892 37 H 3.301884 6.458328 8.043769 10.254781 3.513157 38 H 3.768753 1.977775 4.087167 9.704134 1.966498 39 H 5.364460 3.731509 5.032915 11.682373 2.755123 40 H 7.550735 6.275245 6.026370 15.069011 4.723330 41 H 7.634482 5.546207 6.007390 14.147984 4.739019 42 H 6.435444 3.234766 2.149471 12.866450 4.030073 43 H 3.357237 7.234743 8.637775 7.679929 5.845990 44 H 7.037155 2.097222 2.148775 11.685387 5.021055 45 H 4.075073 7.865928 9.496081 5.639630 6.997692 46 H 2.484652 6.064097 8.251072 5.659953 5.015491 47 H 5.837020 9.313849 11.085726 3.490544 8.836780 48 H 4.871614 7.852242 10.042076 3.501049 7.374648 11 12 13 14 15 11 C 0.000000 12 C 2.548914 0.000000 13 C 2.522514 2.551995 0.000000 14 C 1.538642 3.924667 3.058126 0.000000 15 C 1.510588 2.909805 3.879362 2.509538 0.000000 16 C 3.117884 3.109947 1.394262 3.759417 4.458326 17 C 3.595280 3.670160 1.397480 3.656267 4.952443 18 C 3.688384 4.455675 5.926269 4.322079 2.226925 19 C 4.404253 4.414007 2.457937 4.782032 5.798291 20 C 4.758481 4.831870 2.444915 4.694401 6.194863 21 C 4.940228 2.546482 3.706549 6.172945 5.451418 22 C 3.929343 4.591214 6.213343 4.788574 2.449605 23 C 5.055141 5.100103 2.797565 5.147972 6.519348 24 C 4.957447 5.573274 7.066699 5.390855 3.590279 25 C 5.685548 3.486147 4.394492 6.658384 6.129871 26 C 6.166097 6.581159 8.297074 6.695909 4.714794 27 C 5.261137 5.961394 7.157719 5.410152 4.145437 28 C 7.371211 7.734880 9.422205 7.784492 5.972360 29 C 6.629595 7.210985 8.430754 6.706371 5.532380 30 C 7.577709 8.017285 9.488268 7.796667 6.321552 31 C 8.957792 9.341393 10.795014 9.113108 7.735311 32 H 1.094750 2.809649 2.633027 2.145399 2.106620 33 H 2.772879 1.090532 3.482571 4.155511 2.543360 34 H 2.776963 1.088461 2.829555 4.248280 3.152959 35 H 2.178911 4.232466 3.539236 1.088945 2.779908 36 H 2.178053 4.253807 2.677818 1.092544 3.460140 37 H 2.166375 4.710292 3.993778 1.092284 2.737408 38 H 3.243143 2.441156 2.807503 3.833625 3.744955 39 H 3.820290 3.918034 2.133808 3.720657 5.018560 40 H 5.098636 5.089743 3.431799 5.537149 6.418374 41 H 5.650573 5.739018 3.426169 5.417508 7.062746 42 H 5.130219 2.889200 3.967691 6.434439 5.657611 43 H 4.960950 5.461299 7.211227 5.826509 3.506669 44 H 6.535511 4.466861 5.210747 7.386884 6.956342 45 H 6.320451 6.644130 8.497267 7.002005 4.816441 46 H 4.626654 5.492835 6.381012 4.604804 3.754367 47 H 8.297785 8.568658 10.368810 8.771142 6.857215 48 H 7.103943 7.717935 8.726806 7.017917 6.169776 16 17 18 19 20 16 C 0.000000 17 C 2.366715 0.000000 18 C 6.624114 6.870614 0.000000 19 C 1.386481 2.787728 7.985757 0.000000 20 C 2.750992 1.395962 8.198754 2.422863 0.000000 21 C 3.888649 4.367025 6.815312 4.660217 5.071451 22 C 6.641471 7.342553 1.369548 7.988681 8.596353 23 C 2.359526 2.387088 8.657105 1.382198 1.383044 24 C 7.903178 7.861971 1.466382 9.261269 9.228923 25 C 5.098839 4.537369 7.167715 5.828838 5.329766 26 C 9.050975 9.161044 2.491786 10.425519 10.527950 27 C 8.175918 7.723927 2.482949 9.485822 9.093274 28 C 10.267315 10.181231 3.766154 11.636999 11.564409 29 C 9.501077 8.902982 3.760706 10.799120 10.268397 30 C 10.476607 10.072049 4.267848 11.814143 11.453311 31 C 11.829871 11.301290 5.698102 13.156015 12.676873 32 H 2.692747 3.872895 4.311798 3.922125 4.823788 33 H 4.125786 4.536034 3.607305 5.464171 5.787294 34 H 2.871940 4.122064 4.821444 4.136526 5.101981 35 H 4.509729 3.878234 4.157504 5.532596 5.015036 36 H 3.285096 3.026041 5.385672 4.069719 3.849534 37 H 4.457313 4.653063 4.342507 5.414987 5.577004 38 H 4.092802 3.010099 4.909139 5.174261 4.344438 39 H 3.348345 1.080368 6.706409 3.868080 2.145286 40 H 2.155557 3.869196 8.613746 1.081534 3.407384 41 H 3.832511 2.164978 8.982131 3.396681 1.081569 42 H 3.768907 4.795915 7.127703 4.444713 5.358361 43 H 7.557363 8.376400 2.211818 8.891087 9.616160 44 H 6.007443 5.128206 7.845006 6.654045 5.850290 45 H 9.105277 9.485472 2.709593 10.480783 10.824944 46 H 7.475823 6.830867 2.679099 8.737068 8.181263 47 H 11.160110 11.175596 4.634883 12.538357 12.557997 48 H 9.885652 9.037022 4.628352 11.131864 10.371309 21 22 23 24 25 21 C 0.000000 22 C 6.878602 0.000000 23 C 5.173128 8.847537 0.000000 24 C 7.786774 2.522515 9.824904 0.000000 25 C 2.090731 7.590207 5.899972 7.826458 0.000000 26 C 8.658852 2.984137 11.068398 1.399916 8.749020 27 C 8.113862 3.764995 9.861381 1.400112 7.829580 28 C 9.710206 4.369497 12.200072 2.422261 9.579962 29 C 9.222863 4.939367 11.111005 2.421901 8.740782 30 C 9.971911 5.189339 12.226629 2.801502 9.579258 31 C 11.191759 6.594056 13.511740 4.231769 10.645987 32 H 4.987534 4.218149 4.812446 5.694181 6.092019 33 H 3.208181 3.796599 6.141885 4.638490 3.854172 34 H 2.660463 4.648501 5.075008 6.077455 4.144474 35 H 6.467729 4.916233 5.711979 4.981123 6.619901 36 H 6.200795 5.807793 4.278589 6.454679 6.700463 37 H 7.044291 4.662368 5.885101 5.423514 7.662011 38 H 3.707397 5.656473 5.235985 5.590401 3.178842 39 H 4.720438 7.366740 3.367421 7.531161 4.431837 40 H 5.183169 8.464074 2.158466 9.952180 6.580874 41 H 5.837925 9.480187 2.142910 9.920735 5.795138 42 H 1.078979 6.990137 5.178655 8.217131 3.147567 43 H 7.602379 1.077091 9.812393 2.922226 8.370611 44 H 3.133126 8.381828 6.551981 8.354783 1.078878 45 H 8.674644 2.663885 11.242134 2.157654 8.988523 46 H 7.669848 4.043918 9.013142 2.146986 7.319098 47 H 10.463603 5.018631 13.153684 3.402055 10.380687 48 H 9.652074 5.883010 11.315610 3.402428 8.973676 26 27 28 29 30 26 C 0.000000 27 C 2.415427 0.000000 28 C 1.386869 2.792448 0.000000 29 C 2.789724 1.388743 2.427801 0.000000 30 C 2.415052 2.418467 1.403416 1.404709 0.000000 31 C 3.723022 3.726679 2.455797 2.457612 1.430273 32 H 6.792794 6.166666 8.072348 7.551388 8.411472 33 H 5.573571 5.108171 6.709991 6.325191 7.041493 34 H 6.985540 6.649222 8.225734 7.939885 8.655382 35 H 6.351228 4.743376 7.307564 5.957186 7.146173 36 H 7.770983 6.411142 8.848901 7.677443 8.815543 37 H 6.648345 5.550904 7.754937 6.834925 7.844050 38 H 6.808746 5.377541 7.683610 6.440846 7.527271 39 H 8.861653 7.217709 9.775120 8.305118 9.532498 40 H 11.056233 10.283247 12.315263 11.623188 12.582182 41 H 11.249238 9.656529 12.216429 10.759661 11.999410 42 H 9.032531 8.686701 10.163427 9.854026 10.544520 43 H 2.862300 4.295404 4.193749 5.282603 5.247367 44 H 9.264412 8.217370 9.976080 9.003405 9.857678 45 H 1.086423 3.401763 2.140693 3.876140 3.397184 46 H 3.394138 1.084596 3.876962 2.152004 3.405651 47 H 2.144668 3.874885 1.082437 3.409967 2.159230 48 H 3.872023 2.146839 3.408897 1.082303 2.159109 31 32 33 34 35 31 C 0.000000 32 H 9.817024 0.000000 33 H 8.362970 3.212025 0.000000 34 H 10.016674 2.604128 1.772129 0.000000 35 H 8.398522 3.059910 4.307053 4.782703 0.000000 36 H 10.108522 2.491154 4.720690 4.524279 1.773357 37 H 9.164986 2.459670 4.843711 4.879073 1.771578 38 H 8.698253 4.064349 2.630877 3.490735 3.547065 39 H 10.693021 4.361902 4.603690 4.599683 3.628171 40 H 13.950171 4.429367 6.125441 4.608595 6.384125 41 H 13.163787 5.809371 6.648658 6.100382 5.591973 42 H 11.810400 4.946237 3.605176 2.567831 6.887734 43 H 6.579165 5.149458 4.628739 5.424707 5.969837 44 H 10.823180 7.028695 4.742553 5.194032 7.226963 45 H 4.594160 6.793062 5.638554 6.889815 6.816941 46 H 4.606666 5.615517 4.777439 6.256026 3.825451 47 H 2.680284 8.936771 7.519387 8.996074 8.340919 48 H 2.680738 8.090862 6.904494 8.530451 6.150182 36 37 38 39 40 36 H 0.000000 37 H 1.769987 0.000000 38 H 4.055431 4.860956 0.000000 39 H 3.230825 4.777519 2.529570 0.000000 40 H 4.855042 6.032337 6.145515 4.949546 0.000000 41 H 4.537198 6.302456 4.893979 2.490238 4.294213 42 H 6.433672 7.207304 4.533222 5.338198 4.755132 43 H 6.840257 5.622322 6.641875 8.421396 9.297738 44 H 7.410069 8.421199 3.701657 4.855781 7.443280 45 H 8.074816 6.890255 7.243714 9.299463 11.021790 46 H 5.545071 4.849361 4.621265 6.272213 9.585406 47 H 9.844438 8.700583 8.654182 10.797292 13.177305 48 H 7.912500 7.205463 6.617419 8.335387 12.012953 41 42 43 44 45 41 H 0.000000 42 H 6.212142 0.000000 43 H 10.518816 7.648692 0.000000 44 H 6.143112 4.160796 9.158445 0.000000 45 H 11.618171 8.930235 2.176637 9.584988 0.000000 46 H 8.694386 8.285945 4.781739 7.695777 4.292328 47 H 13.233522 10.874446 4.630440 10.774746 2.462467 48 H 10.761464 10.359166 6.305043 9.131723 4.958434 46 47 48 46 H 0.000000 47 H 4.959389 0.000000 48 H 2.481493 4.305418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689980 0.0624743 0.0593206 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3080.0254981580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.81D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.011446 0.001950 -0.000371 Rot= 0.999996 -0.002728 -0.000227 -0.000491 Ang= -0.32 deg. B after Tr= 0.002162 0.000485 -0.002972 Rot= 0.999998 -0.002223 -0.000131 0.000013 Ang= -0.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1635 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3569 3043. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82389499 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000585853 0.000054290 0.001318305 2 9 -0.003620002 -0.000939658 0.002627991 3 9 0.002977284 0.000641441 0.000258026 4 8 -0.004947333 -0.000738748 0.001688628 5 7 0.004693516 -0.005896982 -0.000847452 6 7 -0.003434005 -0.001705029 0.001838255 7 7 -0.003639376 0.000546204 0.001173868 8 7 0.004515467 -0.002281666 -0.000488758 9 7 -0.000757534 0.000448290 0.000024419 10 6 -0.000046892 0.002110674 -0.001747476 11 6 0.000650838 -0.002085650 0.001626654 12 6 0.000509918 0.000966436 0.001942379 13 6 -0.000177767 0.002430828 0.000530158 14 6 0.000283113 -0.000324404 -0.000231679 15 6 0.003142936 -0.001283914 -0.002992548 16 6 -0.001518089 -0.000062775 -0.000986813 17 6 -0.001117154 0.000103917 0.000044113 18 6 -0.001225890 0.000459865 0.000062222 19 6 0.002028166 -0.000347442 0.002683854 20 6 0.001883317 0.000776805 -0.000605291 21 6 -0.004751801 -0.001085943 0.003120955 22 6 -0.003437751 -0.000486358 0.001660726 23 6 -0.002670941 -0.000352531 -0.001739778 24 6 -0.001830170 -0.000122711 0.000314220 25 6 -0.000917025 0.007719585 -0.005313003 26 6 0.004425872 -0.000046019 0.001901230 27 6 0.001737052 0.001040948 -0.003671432 28 6 -0.000468535 -0.000008456 0.002340782 29 6 -0.000537205 -0.000052469 0.000225160 30 6 -0.000368753 0.000458268 -0.002039616 31 6 -0.000423646 -0.001569654 0.000722213 32 1 0.002317426 0.001229564 -0.002096088 33 1 -0.000481919 0.000329733 0.000022095 34 1 0.000594705 0.000476689 -0.000800758 35 1 0.000211129 0.000063937 -0.000272331 36 1 0.000865437 -0.000172396 0.000314580 37 1 -0.000028587 0.000216919 -0.000150701 38 1 0.000101135 -0.001764211 0.000989623 39 1 0.000425534 0.000330208 -0.000922260 40 1 0.000071857 -0.000059339 0.000250308 41 1 -0.000088756 0.000057324 -0.000474295 42 1 0.000049195 -0.000470822 -0.000103893 43 1 -0.000264850 -0.001226697 0.000691692 44 1 -0.000048763 0.000534058 -0.000391175 45 1 0.001980897 0.001282136 -0.002779498 46 1 0.002224316 0.000575912 0.000702365 47 1 0.000311854 0.000173875 -0.000035850 48 1 0.000215926 0.000055970 -0.000384126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719585 RMS 0.001850638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009900964 RMS 0.001847243 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 -- RFO/linear search 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 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 ITU= 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 ITU= 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99129. Iteration 1 RMS(Cart)= 0.07554020 RMS(Int)= 0.00132300 Iteration 2 RMS(Cart)= 0.00236878 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32314 0.00080 0.00751 0.00000 0.00751 3.33065 R2 3.25706 -0.00063 -0.00422 0.00000 -0.00422 3.25284 R3 2.57494 0.00137 0.00409 0.00000 0.00409 2.57903 R4 2.57300 -0.00303 -0.00898 0.00000 -0.00898 2.56402 R5 2.69366 -0.00541 -0.01182 0.00000 -0.01182 2.68184 R6 1.84436 -0.00180 -0.00269 0.00000 -0.00269 1.84167 R7 2.57096 0.00379 0.00080 0.00000 0.00080 2.57175 R8 2.75937 -0.00028 -0.00047 0.00000 -0.00047 2.75890 R9 2.53412 0.00217 0.00794 0.00000 0.00794 2.54206 R10 2.45895 -0.00215 -0.00745 0.00000 -0.00745 2.45149 R11 2.60844 0.00200 0.00572 0.00000 0.00572 2.61416 R12 2.49735 0.00228 0.00433 0.00000 0.00433 2.50169 R13 2.50763 0.00227 -0.00167 0.00000 -0.00167 2.50596 R14 2.56647 0.00016 -0.00015 0.00000 -0.00015 2.56632 R15 2.18688 -0.00055 -0.00043 0.00000 -0.00043 2.18645 R16 2.96056 0.00506 0.01108 0.00000 0.01108 2.97164 R17 2.93916 -0.00071 -0.00266 0.00000 -0.00266 2.93650 R18 2.91489 0.00095 0.00293 0.00000 0.00293 2.91782 R19 2.90761 0.00044 0.00095 0.00000 0.00095 2.90857 R20 2.85460 0.00146 0.00345 0.00000 0.00345 2.85804 R21 2.06878 -0.00332 -0.00692 0.00000 -0.00692 2.06186 R22 2.06081 -0.00041 -0.00062 0.00000 -0.00062 2.06019 R23 2.05689 -0.00109 -0.00168 0.00000 -0.00168 2.05521 R24 2.63477 0.00456 0.00256 0.00000 0.00256 2.63733 R25 2.64085 0.00082 0.00325 0.00000 0.00325 2.64410 R26 2.05781 0.00034 0.00048 0.00000 0.00048 2.05828 R27 2.06461 -0.00089 -0.00222 0.00000 -0.00222 2.06239 R28 2.06412 -0.00025 -0.00068 0.00000 -0.00068 2.06343 R29 2.62007 -0.00157 -0.00271 0.00000 -0.00271 2.61736 R30 2.63799 -0.00264 -0.00553 0.00000 -0.00553 2.63245 R31 2.04160 0.00103 0.00155 0.00000 0.00155 2.04315 R32 2.58807 0.00364 0.00631 0.00000 0.00631 2.59438 R33 2.77106 0.00738 0.01450 0.00000 0.01450 2.78557 R34 2.61198 0.00204 0.00463 0.00000 0.00463 2.61661 R35 2.04380 0.00016 0.00041 0.00000 0.00041 2.04421 R36 2.61358 -0.00025 0.00131 0.00000 0.00131 2.61488 R37 2.04387 0.00048 0.00130 0.00000 0.00130 2.04517 R38 2.03897 0.00007 -0.00017 0.00000 -0.00017 2.03880 R39 2.03541 0.00041 0.00185 0.00000 0.00185 2.03726 R40 2.64546 0.00538 0.01117 0.00000 0.01117 2.65663 R41 2.64583 0.00412 0.00893 0.00000 0.00893 2.65476 R42 2.03878 0.00066 0.00075 0.00000 0.00075 2.03953 R43 2.62080 -0.00097 -0.00257 0.00000 -0.00257 2.61823 R44 2.05304 -0.00311 -0.00739 0.00000 -0.00739 2.04565 R45 2.62434 -0.00127 -0.00306 0.00000 -0.00306 2.62128 R46 2.04959 -0.00226 -0.00615 0.00000 -0.00615 2.04344 R47 2.65207 0.00057 0.00222 0.00000 0.00222 2.65430 R48 2.04551 0.00024 0.00048 0.00000 0.00048 2.04599 R49 2.65451 -0.00149 -0.00364 0.00000 -0.00364 2.65087 R50 2.04526 0.00041 0.00100 0.00000 0.00100 2.04625 R51 2.70282 -0.00165 -0.00463 0.00000 -0.00463 2.69819 A1 1.56048 0.00023 -0.00128 0.00000 -0.00128 1.55920 A2 1.89362 -0.00156 -0.00473 0.00000 -0.00473 1.88890 A3 2.09080 0.00386 0.01560 0.00000 0.01560 2.10640 A4 1.91108 -0.00256 -0.00510 0.00000 -0.00510 1.90598 A5 2.28126 -0.00130 -0.01047 0.00000 -0.01047 2.27079 A6 1.95929 0.00189 0.00642 0.00000 0.00642 1.96571 A7 1.78618 0.00451 0.01197 0.00000 0.01197 1.79815 A8 1.78489 0.00497 0.01419 0.00000 0.01419 1.79908 A9 1.87529 -0.00124 -0.00387 0.00000 -0.00387 1.87142 A10 1.90550 0.00049 -0.00237 0.00000 -0.00237 1.90313 A11 1.94251 -0.00267 -0.01684 0.00000 -0.01684 1.92567 A12 1.91042 0.00117 0.01096 0.00000 0.01096 1.92137 A13 1.89276 0.00328 0.01546 0.00000 0.01546 1.90822 A14 1.93615 -0.00096 -0.00309 0.00000 -0.00309 1.93306 A15 1.95034 -0.00039 -0.00035 0.00000 -0.00035 1.94999 A16 1.96942 0.00300 0.01314 0.00000 0.01314 1.98256 A17 1.85685 -0.00061 -0.00394 0.00000 -0.00394 1.85290 A18 1.93331 -0.00244 -0.01080 0.00000 -0.01080 1.92251 A19 1.88365 0.00095 0.00396 0.00000 0.00396 1.88761 A20 1.86450 -0.00049 -0.00205 0.00000 -0.00205 1.86245 A21 1.97306 -0.00345 -0.01170 0.00000 -0.01170 1.96136 A22 1.88126 0.00109 0.00530 0.00000 0.00530 1.88656 A23 1.87401 0.00077 -0.00295 0.00000 -0.00294 1.87106 A24 1.89083 0.00104 0.00683 0.00000 0.00683 1.89765 A25 1.94315 0.00111 0.00130 0.00000 0.00130 1.94445 A26 1.89953 -0.00051 0.00161 0.00000 0.00161 1.90114 A27 2.12683 0.00990 0.02451 0.00000 0.02451 2.15134 A28 2.13287 -0.00949 -0.02344 0.00000 -0.02344 2.10943 A29 2.02348 -0.00041 -0.00110 0.00000 -0.00110 2.02238 A30 1.93525 0.00003 -0.00044 0.00000 -0.00044 1.93481 A31 1.93031 0.00031 0.00218 0.00000 0.00218 1.93249 A32 1.91450 -0.00000 -0.00095 0.00000 -0.00095 1.91355 A33 1.89827 -0.00008 0.00090 0.00000 0.00090 1.89917 A34 1.89580 -0.00009 -0.00077 0.00000 -0.00077 1.89503 A35 1.88874 -0.00018 -0.00098 0.00000 -0.00098 1.88776 A36 1.97820 -0.00004 -0.00139 0.00000 -0.00138 1.97682 A37 2.10439 -0.00097 -0.00370 0.00000 -0.00370 2.10069 A38 2.20001 0.00100 0.00504 0.00000 0.00504 2.20505 A39 2.07086 0.00636 0.01416 0.00000 0.01416 2.08502 A40 2.04399 -0.00475 -0.01147 0.00000 -0.01147 2.03252 A41 2.16833 -0.00162 -0.00268 0.00000 -0.00268 2.16564 A42 2.13184 0.00147 0.00433 0.00000 0.00433 2.13617 A43 2.06527 -0.00045 -0.00026 0.00000 -0.00026 2.06501 A44 2.08607 -0.00102 -0.00409 0.00000 -0.00409 2.08198 A45 2.00489 -0.00278 -0.00897 0.00000 -0.00897 1.99593 A46 2.08642 -0.00094 -0.00321 0.00000 -0.00321 2.08322 A47 2.19183 0.00372 0.01219 0.00000 0.01219 2.20402 A48 2.04043 0.00051 0.00246 0.00000 0.00246 2.04289 A49 2.11565 -0.00047 -0.00270 0.00000 -0.00270 2.11295 A50 2.12711 -0.00004 0.00024 0.00000 0.00024 2.12735 A51 2.06650 -0.00067 -0.00262 0.00000 -0.00262 2.06388 A52 2.11703 0.00025 0.00161 0.00000 0.00161 2.11863 A53 2.09965 0.00042 0.00101 0.00000 0.00101 2.10067 A54 1.93102 -0.00145 -0.00546 0.00000 -0.00546 1.92556 A55 2.14786 0.00030 -0.00102 0.00000 -0.00102 2.14684 A56 2.20430 0.00114 0.00647 0.00000 0.00647 2.21077 A57 1.92172 0.00070 0.00533 0.00000 0.00533 1.92705 A58 2.11001 -0.00136 -0.00925 0.00000 -0.00925 2.10077 A59 2.25134 0.00066 0.00397 0.00000 0.00397 2.25531 A60 2.06379 0.00011 0.00183 0.00000 0.00183 2.06562 A61 2.08362 -0.00083 -0.00146 0.00000 -0.00146 2.08216 A62 2.13578 0.00072 -0.00037 0.00000 -0.00037 2.13541 A63 2.10742 0.00449 0.01393 0.00000 0.01393 2.12135 A64 2.09477 -0.00058 -0.00012 0.00000 -0.00012 2.09465 A65 2.08095 -0.00390 -0.01377 0.00000 -0.01377 2.06718 A66 2.01151 -0.00546 -0.01551 0.00000 -0.01551 1.99599 A67 2.11973 0.00283 0.00733 0.00000 0.00733 2.12706 A68 2.15194 0.00262 0.00819 0.00000 0.00819 2.16013 A69 2.10713 0.00104 0.00545 0.00000 0.00545 2.11258 A70 2.09231 0.00140 0.01002 0.00000 0.01002 2.10233 A71 2.08375 -0.00244 -0.01547 0.00000 -0.01547 2.06827 A72 2.10401 0.00186 0.00843 0.00000 0.00843 2.11244 A73 2.07712 -0.00008 0.00191 0.00000 0.00191 2.07903 A74 2.10206 -0.00177 -0.01034 0.00000 -0.01034 2.09171 A75 2.09236 0.00006 0.00037 0.00000 0.00037 2.09273 A76 2.09567 0.00022 0.00082 0.00000 0.00082 2.09649 A77 2.09513 -0.00028 -0.00117 0.00000 -0.00117 2.09396 A78 2.09333 0.00010 -0.00061 0.00000 -0.00061 2.09271 A79 2.09666 0.00012 0.00035 0.00000 0.00035 2.09701 A80 2.09320 -0.00023 0.00027 0.00000 0.00027 2.09347 A81 2.08856 0.00085 0.00016 0.00000 0.00016 2.08872 A82 2.09682 -0.00043 -0.00032 0.00000 -0.00032 2.09650 A83 2.09781 -0.00041 0.00017 0.00000 0.00017 2.09797 A84 3.13465 0.00061 0.00814 0.00000 0.00814 3.14279 A85 3.15768 -0.00111 -0.01386 0.00000 -0.01386 3.14382 D1 0.01633 -0.00018 -0.00592 0.00000 -0.00592 0.01041 D2 3.12361 -0.00033 -0.00719 0.00000 -0.00719 3.11643 D3 -0.00784 0.00020 0.00293 0.00000 0.00293 -0.00491 D4 3.11896 0.00072 0.02802 0.00000 0.02802 -3.13620 D5 -2.75884 0.00047 -0.01470 0.00000 -0.01470 -2.77354 D6 -0.68853 0.00143 -0.00514 0.00000 -0.00514 -0.69366 D7 1.45459 -0.00122 -0.02155 0.00000 -0.02155 1.43304 D8 3.11914 0.00042 0.02598 0.00000 0.02598 -3.13806 D9 -0.01289 0.00070 0.01041 0.00000 0.01041 -0.00248 D10 -1.03419 0.00024 0.02491 0.00000 0.02491 -1.00928 D11 1.05508 0.00016 0.02978 0.00000 0.02978 1.08487 D12 3.09897 0.00053 0.03286 0.00000 0.03286 3.13183 D13 2.09551 -0.00012 0.04422 0.00000 0.04422 2.13973 D14 -2.09840 -0.00020 0.04909 0.00000 0.04909 -2.04931 D15 -0.05452 0.00018 0.05217 0.00000 0.05217 -0.00235 D16 0.01359 -0.00110 -0.01437 0.00000 -0.01437 -0.00078 D17 -3.12772 -0.00032 -0.00937 0.00000 -0.00937 -3.13709 D18 -3.11705 -0.00080 -0.03207 0.00000 -0.03207 3.13406 D19 0.02482 -0.00003 -0.02708 0.00000 -0.02708 -0.00225 D20 -0.01999 0.00010 0.00712 0.00000 0.00712 -0.01287 D21 -3.12504 0.00031 0.00869 0.00000 0.00869 -3.11635 D22 0.01405 0.00005 -0.00490 0.00000 -0.00490 0.00914 D23 -3.11857 -0.00053 -0.02024 0.00000 -0.02024 -3.13881 D24 0.00850 -0.00016 -0.00348 0.00000 -0.00348 0.00502 D25 -3.13681 -0.00029 -0.00177 0.00000 -0.00177 -3.13857 D26 -0.00773 0.00088 0.01132 0.00000 0.01132 0.00359 D27 3.13356 0.00007 0.00610 0.00000 0.00610 3.13966 D28 -0.00079 -0.00043 -0.00472 0.00000 -0.00472 -0.00551 D29 -3.13859 -0.00030 -0.00647 0.00000 -0.00647 3.13813 D30 -0.95484 0.00159 0.03303 0.00000 0.03303 -0.92182 D31 1.23748 0.00038 0.02864 0.00000 0.02864 1.26611 D32 -3.00668 0.00103 0.03082 0.00000 0.03082 -2.97586 D33 -3.02199 0.00107 0.03207 0.00000 0.03207 -2.98992 D34 -0.82967 -0.00014 0.02768 0.00000 0.02768 -0.80199 D35 1.20936 0.00051 0.02986 0.00000 0.02986 1.23922 D36 1.14670 -0.00047 0.01930 0.00000 0.01930 1.16600 D37 -2.94416 -0.00168 0.01491 0.00000 0.01491 -2.92926 D38 -0.90514 -0.00104 0.01709 0.00000 0.01709 -0.88805 D39 1.12245 -0.00053 0.01877 0.00000 0.01877 1.14122 D40 -0.96132 -0.00046 0.01484 0.00000 0.01484 -0.94648 D41 -3.04947 -0.00117 0.00767 0.00000 0.00767 -3.04180 D42 -3.11247 -0.00107 0.01902 0.00000 0.01902 -3.09346 D43 1.08694 -0.00100 0.01509 0.00000 0.01509 1.10203 D44 -1.00121 -0.00171 0.00792 0.00000 0.00792 -0.99329 D45 -1.02446 0.00314 0.04346 0.00000 0.04346 -0.98100 D46 -3.10822 0.00321 0.03953 0.00000 0.03953 -3.06870 D47 1.08681 0.00250 0.03236 0.00000 0.03236 1.11917 D48 -3.12051 0.00067 0.01594 0.00000 0.01594 -3.10457 D49 0.02412 0.00051 0.02210 0.00000 0.02210 0.04622 D50 1.10344 0.00173 0.02112 0.00000 0.02112 1.12456 D51 -2.03512 0.00157 0.02728 0.00000 0.02728 -2.00784 D52 -0.99511 -0.00121 -0.00055 0.00000 -0.00055 -0.99566 D53 2.14952 -0.00137 0.00561 0.00000 0.00561 2.15513 D54 1.13657 0.00073 -0.00355 0.00000 -0.00355 1.13302 D55 -0.97076 0.00061 -0.00585 0.00000 -0.00585 -0.97661 D56 -3.05276 0.00065 -0.00540 0.00000 -0.00540 -3.05816 D57 -1.07551 -0.00104 -0.01222 0.00000 -0.01222 -1.08773 D58 3.10035 -0.00116 -0.01453 0.00000 -0.01453 3.08582 D59 1.01835 -0.00112 -0.01407 0.00000 -0.01407 1.00427 D60 -3.11095 0.00035 -0.00612 0.00000 -0.00612 -3.11707 D61 1.06491 0.00023 -0.00842 0.00000 -0.00842 1.05649 D62 -1.01709 0.00026 -0.00797 0.00000 -0.00797 -1.02506 D63 1.94197 0.00024 -0.01584 0.00000 -0.01584 1.92614 D64 -1.23858 0.00004 -0.01745 0.00000 -0.01745 -1.25603 D65 -2.13973 0.00011 -0.01479 0.00000 -0.01479 -2.15452 D66 0.96290 -0.00009 -0.01640 0.00000 -0.01640 0.94649 D67 -0.09251 -0.00035 -0.01698 0.00000 -0.01698 -0.10949 D68 3.01011 -0.00055 -0.01859 0.00000 -0.01859 2.99152 D69 -0.00525 0.00036 0.01182 0.00000 0.01182 0.00657 D70 3.13873 0.00010 0.00869 0.00000 0.00869 -3.13577 D71 3.13349 0.00049 0.00590 0.00000 0.00590 3.13939 D72 -0.00572 0.00023 0.00277 0.00000 0.00277 -0.00295 D73 -3.14039 -0.00006 -0.00691 0.00000 -0.00691 3.13588 D74 0.00689 0.00007 -0.00371 0.00000 -0.00371 0.00318 D75 0.00407 -0.00023 -0.00123 0.00000 -0.00123 0.00284 D76 -3.13184 -0.00010 0.00197 0.00000 0.00197 -3.12987 D77 -3.13690 -0.00032 -0.00411 0.00000 -0.00411 -3.14101 D78 0.00451 -0.00026 -0.00322 0.00000 -0.00322 0.00129 D79 0.00235 -0.00006 -0.00104 0.00000 -0.00104 0.00131 D80 -3.13943 0.00001 -0.00014 0.00000 -0.00014 -3.13958 D81 0.00072 0.00007 -0.00188 0.00000 -0.00188 -0.00115 D82 3.14108 0.00011 0.00187 0.00000 0.00187 -3.14023 D83 3.13657 -0.00006 -0.00510 0.00000 -0.00510 3.13147 D84 -0.00626 -0.00001 -0.00135 0.00000 -0.00135 -0.00761 D85 -0.00142 -0.00017 0.00038 0.00000 0.00038 -0.00104 D86 -3.12668 -0.00073 -0.02742 0.00000 -0.02742 3.12908 D87 3.13057 0.00042 0.01686 0.00000 0.01686 -3.13576 D88 0.00531 -0.00013 -0.01094 0.00000 -0.01094 -0.00564 D89 3.00116 0.00039 0.08529 0.00000 0.08529 3.08644 D90 -0.13071 0.00021 0.07476 0.00000 0.07476 -0.05595 D91 -0.13042 -0.00022 0.06808 0.00000 0.06808 -0.06233 D92 3.02090 -0.00040 0.05756 0.00000 0.05756 3.07846 D93 -3.14092 0.00001 -0.00064 0.00000 -0.00064 -3.14156 D94 0.00298 -0.00013 -0.00237 0.00000 -0.00237 0.00061 D95 0.00085 -0.00005 -0.00154 0.00000 -0.00154 -0.00069 D96 -3.13843 -0.00019 -0.00327 0.00000 -0.00327 3.14148 D97 3.13948 -0.00002 0.00203 0.00000 0.00203 3.14150 D98 -0.00445 0.00012 0.00378 0.00000 0.00378 -0.00067 D99 -0.00089 -0.00007 -0.00168 0.00000 -0.00168 -0.00258 D100 3.13836 0.00008 0.00007 0.00000 0.00007 3.13843 D101 -3.13803 -0.00015 -0.00780 0.00000 -0.00780 3.13736 D102 0.00464 -0.00036 -0.01219 0.00000 -0.01219 -0.00755 D103 -0.00608 0.00005 0.00263 0.00000 0.00263 -0.00345 D104 3.13658 -0.00016 -0.00176 0.00000 -0.00176 3.13483 D105 3.13339 0.00030 0.01222 0.00000 0.01222 -3.13757 D106 -0.00622 0.00018 0.00833 0.00000 0.00833 0.00211 D107 0.00137 0.00007 0.00187 0.00000 0.00187 0.00324 D108 -3.13824 -0.00005 -0.00202 0.00000 -0.00202 -3.14026 D109 0.00889 -0.00019 -0.00734 0.00000 -0.00734 0.00155 D110 -3.14015 -0.00008 -0.00179 0.00000 -0.00179 3.14125 D111 -3.13377 0.00002 -0.00302 0.00000 -0.00302 -3.13679 D112 0.00038 0.00013 0.00253 0.00000 0.00253 0.00291 D113 0.00046 -0.00005 -0.00160 0.00000 -0.00160 -0.00115 D114 -3.13916 -0.00012 -0.00374 0.00000 -0.00374 3.14028 D115 3.14003 0.00007 0.00233 0.00000 0.00233 -3.14082 D116 0.00042 0.00000 0.00019 0.00000 0.00019 0.00061 D117 -0.00696 0.00022 0.00758 0.00000 0.00758 0.00062 D118 3.13329 0.00019 0.00746 0.00000 0.00746 3.14074 D119 -3.14111 0.00010 0.00203 0.00000 0.00203 -3.13908 D120 -0.00086 0.00008 0.00190 0.00000 0.00190 0.00104 D121 0.00232 -0.00009 -0.00314 0.00000 -0.00314 -0.00082 D122 -3.13793 -0.00007 -0.00301 0.00000 -0.00301 -3.14094 D123 -3.14125 -0.00002 -0.00100 0.00000 -0.00100 3.14093 D124 0.00169 -0.00000 -0.00088 0.00000 -0.00088 0.00081 Item Value Threshold Converged? Maximum Force 0.009901 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.444819 0.001800 NO RMS Displacement 0.075398 0.001200 NO Predicted change in Energy=-9.239372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753197 -1.745099 2.529393 2 9 0 -3.577184 -1.168439 1.739211 3 9 0 -7.064390 -1.180204 -1.399704 4 8 0 -0.921479 0.315153 -1.302337 5 7 0 -2.139359 2.072336 0.737702 6 7 0 1.559877 -1.011074 0.204330 7 7 0 -1.824344 2.815037 -0.358311 8 7 0 -3.446767 3.829926 0.832382 9 7 0 8.719822 0.904209 -1.617570 10 6 0 -1.589109 -0.199965 -0.160861 11 6 0 -0.889098 -1.556975 0.215106 12 6 0 -1.450131 0.814099 1.008352 13 6 0 -3.076047 -0.463773 -0.482569 14 6 0 -0.814898 -2.512585 -0.989169 15 6 0 0.483184 -1.381238 0.826126 16 6 0 -3.991928 -0.931942 0.460682 17 6 0 -3.580842 -0.249572 -1.769834 18 6 0 2.666908 -0.973840 1.033044 19 6 0 -5.327152 -1.180580 0.189178 20 6 0 -4.914597 -0.483388 -2.096897 21 6 0 -3.108389 2.696268 1.431422 22 6 0 2.414928 -1.342089 2.331397 23 6 0 -5.761037 -0.945440 -1.104541 24 6 0 3.971220 -0.568235 0.478877 25 6 0 -2.637351 3.854968 -0.257796 26 6 0 5.111682 -0.451124 1.292503 27 6 0 4.096069 -0.289232 -0.892304 28 6 0 6.333745 -0.073860 0.759716 29 6 0 5.314245 0.089546 -1.436992 30 6 0 6.444512 0.199793 -0.613501 31 6 0 7.701422 0.589949 -1.167243 32 1 0 -1.515528 -2.020516 0.978776 33 1 0 -0.392645 1.032763 1.158211 34 1 0 -1.861960 0.413937 1.931973 35 1 0 -0.177354 -2.102214 -1.771142 36 1 0 -1.809041 -2.690507 -1.402818 37 1 0 -0.401795 -3.472085 -0.671363 38 1 0 -1.094802 1.272982 -1.350429 39 1 0 -2.902601 0.102600 -2.534642 40 1 0 -5.995475 -1.541777 0.959286 41 1 0 -5.287532 -0.313306 -3.098532 42 1 0 -3.523656 2.301796 2.345722 43 1 0 3.094974 -1.408779 3.165257 44 1 0 -2.641260 4.648112 -0.989740 45 1 0 5.051066 -0.652226 2.354444 46 1 0 3.225550 -0.374623 -1.528078 47 1 0 7.202450 0.011965 1.400187 48 1 0 5.394500 0.300068 -2.496125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439495 0.000000 3 F 8.767644 4.691859 0.000000 4 O 4.661687 4.301724 6.323047 0.000000 5 N 5.113691 3.684153 6.277217 2.955111 0.000000 6 N 2.568159 5.363768 8.773797 3.191559 4.845229 7 N 5.981420 4.831162 6.671172 2.820598 1.360913 8 N 7.183345 5.081634 6.570449 4.825737 2.192580 9 N 9.363933 12.914340 15.922738 9.664421 11.172897 10 C 3.887325 2.915589 5.698623 1.419170 2.504704 11 C 2.844020 3.114427 6.394044 2.410092 3.874036 12 C 3.703743 2.998160 6.426187 2.422335 1.459947 13 C 5.037540 2.384113 4.154671 2.433291 2.966192 14 C 3.927879 4.108650 6.403119 2.847022 5.075212 15 C 1.762504 4.167204 7.871506 3.062870 4.337363 16 C 5.239943 1.364764 3.600374 3.753816 3.540400 17 C 6.285209 3.627358 3.624663 2.758565 3.709025 18 C 2.548763 6.286909 10.032897 4.471245 5.697948 19 C 6.539567 2.337764 2.354260 4.885877 4.587414 20 C 7.424174 4.119915 2.365004 4.148973 4.718964 21 C 5.986913 3.905185 6.220309 4.233878 1.345198 22 C 1.721327 6.023806 10.188463 5.204045 5.910980 23 C 7.502011 3.592474 1.356821 5.004952 5.061362 24 C 3.993157 7.676398 11.211078 5.281250 6.661740 25 C 7.115124 5.486888 6.801146 4.070083 2.101616 26 C 4.711758 8.729861 12.491448 6.612065 7.697613 27 C 5.000235 8.159454 11.207459 5.070424 6.863999 28 C 6.088293 10.019183 13.616061 7.552594 8.740717 29 C 6.316746 9.525140 12.443643 6.241256 8.013548 30 C 6.786122 10.384686 13.601947 7.399029 8.889039 31 C 8.209470 11.779064 14.873355 8.628336 10.132485 32 H 2.761771 2.356845 6.095340 3.318392 4.147134 33 H 3.302970 3.914606 7.480129 2.617045 2.075704 34 H 3.443457 2.341595 6.380175 3.369722 2.062406 35 H 4.414528 4.975275 6.958401 2.572385 5.250774 36 H 4.787603 3.913485 5.468063 3.135579 5.232170 37 H 3.815930 4.604426 7.083317 3.874451 5.978728 38 H 5.251374 4.654957 6.454187 0.974572 2.467865 39 H 6.513317 4.509592 4.500461 2.342776 3.894950 40 H 6.931894 2.568229 2.614986 5.857352 5.289665 41 H 8.379378 5.201952 2.606675 4.762740 5.506267 42 H 5.890888 3.523244 6.220075 4.901674 2.134164 43 H 2.449766 6.827082 11.140188 6.250058 6.738651 44 H 8.048588 6.492718 7.328124 4.672247 3.141748 45 H 4.438092 8.665546 12.694750 7.069595 7.857436 46 H 4.945079 7.588314 10.322224 4.210060 6.316931 47 H 6.779029 10.849368 14.587782 8.567017 9.589233 48 H 7.140044 10.029242 12.594335 6.427826 8.387943 6 7 8 9 10 6 N 0.000000 7 N 5.138934 0.000000 8 N 6.992583 2.253887 0.000000 9 N 7.632328 10.789645 12.750999 0.000000 10 C 3.272212 3.030604 4.547246 10.469730 0.000000 11 C 2.509104 4.507547 5.995115 10.086995 1.572527 12 C 3.610797 2.451847 3.621151 10.503882 1.553931 13 C 4.718385 3.511808 4.505816 11.929045 1.544045 14 C 3.052627 5.458985 7.104381 10.147919 2.575598 15 C 1.297273 4.933183 6.526927 8.890282 2.581462 16 C 5.558283 4.405567 4.807363 13.010733 2.587595 17 C 5.559155 3.803881 4.840641 12.355595 2.560910 18 C 1.383355 6.038444 7.777754 6.869540 4.487535 19 C 6.889132 5.341757 5.390244 14.315312 3.880348 20 C 6.891510 4.842722 5.416630 13.713225 3.858424 21 C 6.086283 2.205906 1.326095 12.345623 3.637547 22 C 2.316267 6.518255 7.959664 7.771221 4.852639 23 C 7.437287 5.495052 5.649038 14.607521 4.341803 24 C 2.466994 6.762838 8.631068 5.395590 5.609113 25 C 6.442720 1.323836 1.358038 11.812762 4.189355 26 C 3.756725 7.842286 9.580509 4.829505 6.861191 27 C 2.855860 6.706186 8.765637 4.830051 5.732733 28 C 4.896595 8.726404 10.531061 3.507345 7.977154 29 C 4.242709 7.716949 9.792641 3.506314 7.026280 30 C 5.098501 8.676325 10.635124 2.584838 8.056287 31 C 6.493309 9.815580 11.780410 1.157018 9.378205 32 H 3.328191 5.026504 6.162693 10.957072 2.149091 33 H 2.983202 2.743374 4.154269 9.526727 2.165893 34 H 4.089545 3.318448 3.922970 11.172007 2.198017 35 H 2.847990 5.374759 7.256562 9.392651 2.864369 36 H 4.093047 5.603771 7.084794 11.127671 2.791707 37 H 3.266737 6.453646 8.053103 10.161257 3.518109 38 H 3.831645 1.973440 4.102970 9.825182 1.956779 39 H 5.353125 3.640930 5.052319 11.686074 2.729770 40 H 7.611501 6.173835 5.947034 15.138131 4.740386 41 H 7.634316 5.411933 6.000573 14.137947 4.724520 42 H 6.434514 3.234636 2.152044 12.944639 4.035373 43 H 3.358836 7.379420 8.699466 7.737200 5.870683 44 H 7.148548 2.103858 2.153694 11.978529 5.029703 45 H 4.115843 8.164081 9.727257 5.626646 7.115000 46 H 2.486117 6.086355 8.232243 5.641847 5.008066 47 H 5.857927 9.614184 11.327182 3.493619 8.931589 48 H 4.869896 7.937696 10.084982 3.492078 7.380669 11 12 13 14 15 11 C 0.000000 12 C 2.562419 0.000000 13 C 2.542554 2.549393 0.000000 14 C 1.539147 3.931977 3.093067 0.000000 15 C 1.512411 2.930942 3.901608 2.502051 0.000000 16 C 3.174669 3.131985 1.395615 3.833278 4.512432 17 C 3.590929 3.659186 1.399198 3.658021 4.953381 18 C 3.695166 4.488580 5.961441 4.310459 2.231018 19 C 4.454062 4.436337 2.456121 4.850070 5.848588 20 C 4.764723 4.829966 2.446775 4.706616 6.203727 21 C 4.949217 2.543888 3.694627 6.184781 5.467343 22 C 3.929561 4.619337 6.232226 4.777864 2.449287 23 C 5.084411 5.113140 2.797861 5.189754 6.550396 24 C 4.966878 5.619808 7.113316 5.370529 3.598326 25 C 5.706939 3.501358 4.346781 6.663481 6.191161 26 C 6.196213 6.688717 8.377944 6.676826 4.744008 27 C 5.261694 5.965750 7.185930 5.391687 4.147098 28 C 7.393626 7.838305 9.499447 7.753005 5.995224 29 C 6.627362 7.229209 8.462510 6.673682 5.533901 30 C 7.586479 8.082894 9.544554 7.758683 6.333215 31 C 8.961987 9.409271 10.850481 9.065602 7.743517 32 H 1.091090 2.835524 2.644654 2.146118 2.104003 33 H 2.800474 1.090206 3.483163 4.166417 2.589354 34 H 2.789012 1.087570 2.841548 4.265436 3.153610 35 H 2.179231 4.224978 3.570341 1.089197 2.775233 36 H 2.179190 4.269054 2.722224 1.091367 3.454949 37 H 2.165857 4.721422 4.029541 1.091922 2.719798 38 H 3.240658 2.429132 2.773955 3.813053 3.777871 39 H 3.790712 3.894702 2.135853 3.685944 4.996006 40 H 5.160341 5.119836 3.429884 5.619371 6.482016 41 H 5.645629 5.732642 3.428786 5.412088 7.060069 42 H 5.135224 2.881198 3.980949 6.452684 5.650546 43 H 4.959656 5.500128 7.230571 5.810744 3.506243 44 H 6.559331 4.484508 5.155350 7.389938 7.029408 45 H 6.378158 6.799091 8.610117 7.003586 4.871629 46 H 4.622443 5.450554 6.388361 4.602882 3.751816 47 H 8.327013 8.698512 10.460334 8.738435 6.886152 48 H 7.091050 7.706787 8.740024 6.981301 6.163210 16 17 18 19 20 16 C 0.000000 17 C 2.368507 0.000000 18 C 6.683521 6.885860 0.000000 19 C 1.385049 2.784619 8.041135 0.000000 20 C 2.755673 1.393033 8.216830 2.425370 0.000000 21 C 3.858352 4.375983 6.854375 4.636381 5.081499 22 C 6.686972 7.345947 1.372888 8.034612 8.606339 23 C 2.362171 2.383296 8.694846 1.384650 1.383736 24 C 7.971471 7.886184 1.474058 9.323016 9.252003 25 C 5.026489 4.474783 7.288266 5.726391 5.233496 26 C 9.154170 9.218379 2.513458 10.522295 10.583730 27 C 8.225530 7.727005 2.493623 9.526868 9.092901 28 C 10.365580 10.233696 3.785547 11.727185 11.612629 29 C 9.552458 8.907769 3.773626 10.839603 10.266106 30 C 10.552439 10.101820 4.284719 11.879470 11.475912 31 C 11.903811 11.329492 5.712532 13.218109 12.695678 32 H 2.754264 3.867380 4.311757 3.982140 4.834894 33 H 4.159501 4.514690 3.661009 5.494295 5.774295 34 H 2.917679 4.134994 4.821271 4.193731 5.133769 35 H 4.571822 3.875051 4.150484 5.586832 5.016790 36 H 3.366033 3.038444 5.377220 4.146256 3.872673 37 H 4.541245 4.658065 4.308500 5.500061 5.597306 38 H 4.066343 2.945244 4.987947 5.128659 4.269998 39 H 3.350951 1.081187 6.701234 3.865772 2.140824 40 H 2.152837 3.866310 8.681295 1.081752 3.410095 41 H 3.837878 2.163860 8.987733 3.400408 1.082257 42 H 3.772228 4.842576 7.125728 4.475513 5.424834 43 H 7.600413 8.382446 2.217825 8.935398 9.628075 44 H 5.921573 5.047640 7.992161 6.525144 5.720677 45 H 9.243393 9.575053 2.744767 10.614846 10.915924 46 H 7.507181 6.811832 2.688956 8.760551 8.160721 47 H 11.273319 11.242634 4.655936 12.644352 12.621322 48 H 9.917942 9.021439 4.638710 11.151547 10.346529 21 22 23 24 25 21 C 0.000000 22 C 6.901110 0.000000 23 C 5.170076 8.877466 0.000000 24 C 7.853992 2.540222 9.867438 0.000000 25 C 2.101884 7.696677 5.789500 7.986278 0.000000 26 C 8.803122 3.024170 11.144783 1.405829 8.999632 27 C 8.137391 3.785101 9.881205 1.404837 7.931957 28 C 9.862997 4.408596 12.268613 2.429980 9.846400 29 C 9.271653 4.965518 11.128504 2.430420 8.876755 30 C 10.083255 5.223732 12.268990 2.810752 9.796279 31 C 11.315549 6.627237 13.549877 4.238573 10.880150 32 H 4.999015 4.211689 4.849778 5.697669 6.108102 33 H 3.196430 3.859890 6.152476 4.697660 3.874097 34 H 2.648239 4.640575 5.125537 6.091153 4.151748 35 H 6.470921 4.912081 5.741081 4.962494 6.620410 36 H 6.224031 5.796939 4.330416 6.438652 6.696299 37 H 7.056623 4.635447 5.940796 5.373886 7.671666 38 H 3.717388 5.719496 5.172582 5.692190 3.199994 39 H 4.743324 7.351297 3.363663 7.535299 4.397119 40 H 5.149680 8.523933 2.161010 10.025647 6.471719 41 H 5.858898 9.480000 2.144715 9.929115 5.698048 42 H 1.078888 6.967415 5.239726 8.239864 3.158510 43 H 7.638017 1.078069 9.842499 2.948044 8.501992 44 H 3.144826 8.513371 6.405779 8.549386 1.079275 45 H 8.867982 2.725008 11.355710 2.165843 9.287107 46 H 7.635954 4.060621 9.014653 2.149739 7.340073 47 H 10.654570 5.061717 13.237911 3.409734 10.692954 48 H 9.667808 5.905886 11.310783 3.410324 9.064109 26 27 28 29 30 26 C 0.000000 27 C 2.414759 0.000000 28 C 1.385507 2.789758 0.000000 29 C 2.789892 1.387122 2.427263 0.000000 30 C 2.415156 2.414966 1.404592 1.402782 0.000000 31 C 3.720340 3.721171 2.454455 2.453932 1.427821 32 H 6.817722 6.163466 8.090028 7.545469 8.415900 33 H 5.702418 5.108898 6.828451 6.339820 7.111928 34 H 7.056128 6.630920 8.293475 7.934297 8.690385 35 H 6.331344 4.724554 7.274192 5.922257 7.105524 36 H 7.757319 6.395082 8.822039 7.646638 8.780547 37 H 6.586456 5.514540 7.678764 6.778238 7.769038 38 H 6.962620 5.440178 7.839006 6.517967 7.650886 39 H 8.898448 7.199458 9.807855 8.289847 9.542995 40 H 11.165550 10.336176 12.417902 11.675322 12.659385 41 H 11.289102 9.639502 12.247346 10.738746 12.003312 42 H 9.124522 8.675163 10.262919 9.864657 10.608478 43 H 2.914005 4.326590 4.249503 5.324550 5.299615 44 H 9.556095 8.353350 10.291177 9.179902 10.123258 45 H 1.082514 3.403698 2.126718 3.872270 3.387673 46 H 3.393969 1.081344 3.871090 2.141587 3.395309 47 H 2.144145 3.872445 1.082689 3.408947 2.159789 48 H 3.872722 2.146028 3.409179 1.082831 2.157974 31 32 33 34 35 31 C 0.000000 32 H 9.816929 0.000000 33 H 8.433133 3.258155 0.000000 34 H 10.054571 2.637265 1.772157 0.000000 35 H 8.347906 3.059320 4.295991 4.783512 0.000000 36 H 10.063091 2.491391 4.735798 4.556447 1.773177 37 H 9.077893 2.463821 4.862209 4.900062 1.770998 38 H 8.824605 4.055778 2.616104 3.478599 3.522876 39 H 10.702925 4.333094 4.560948 4.596794 3.587633 40 H 14.023957 4.505497 6.169241 4.675135 6.451347 41 H 13.162776 5.810940 6.625079 6.129389 5.574592 42 H 11.885862 4.958175 3.581041 2.548809 6.895043 43 H 6.632106 5.139226 4.706681 5.423511 5.962971 44 H 11.111762 7.043644 4.768722 5.203071 7.228300 45 H 4.579265 6.847251 5.822727 7.007505 6.816106 46 H 4.592824 5.609912 4.721040 6.202946 3.824056 47 H 2.678569 8.961680 7.667206 9.088889 8.305936 48 H 2.678030 8.075180 6.883462 8.501602 6.110819 36 37 38 39 40 36 H 0.000000 37 H 1.768116 0.000000 38 H 4.027670 4.843248 0.000000 39 H 3.205986 4.743861 2.457700 0.000000 40 H 4.942201 6.137945 6.105264 4.947462 0.000000 41 H 4.541632 6.303924 4.811565 2.485728 4.298397 42 H 6.474144 7.224023 4.540850 5.388888 4.775473 43 H 6.823452 5.586079 6.718443 8.410946 9.355226 44 H 7.397198 8.429363 3.730031 4.807983 7.305080 45 H 8.082864 6.844034 7.429954 9.366630 11.169774 46 H 5.543114 4.846221 4.627267 6.228575 9.621671 47 H 9.816678 8.617102 8.831786 10.844498 13.296381 48 H 7.875904 7.152337 6.661098 8.299540 12.044243 41 42 43 44 45 41 H 0.000000 42 H 6.292052 0.000000 43 H 10.521479 7.631924 0.000000 44 H 6.005450 4.172425 9.319565 0.000000 45 H 11.693435 9.069299 2.248575 9.922149 0.000000 46 H 8.656942 8.229297 4.807694 7.741908 4.299250 47 H 13.279454 11.008483 4.690985 11.140208 2.445446 48 H 10.716572 10.343302 6.345016 9.260028 4.955081 46 47 48 46 H 0.000000 47 H 4.953778 0.000000 48 H 2.469143 4.304989 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699030 0.0615236 0.0587164 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.6504384492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.52D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000089 0.000016 0.000042 Rot= 1.000000 -0.000150 -0.000018 -0.000036 Ang= -0.02 deg. B after Tr= -0.011359 -0.001922 0.000418 Rot= 0.999997 0.002578 0.000210 0.000455 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2545 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1637 1010. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82532551 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000107532 0.000041770 -0.000027397 2 9 -0.000014200 -0.000040797 0.000019712 3 9 -0.000142404 -0.000015286 -0.000030716 4 8 -0.000116203 0.000142371 0.000087221 5 7 0.000029989 -0.000212500 0.000158959 6 7 0.000266528 0.000053627 -0.000138989 7 7 0.000262573 0.000031941 -0.000113036 8 7 -0.000189366 0.000291223 0.000010293 9 7 0.000080529 0.000098473 0.000037534 10 6 -0.000067154 -0.000085036 0.000161199 11 6 0.000041348 0.000112130 -0.000106516 12 6 -0.000059065 0.000007437 -0.000134339 13 6 0.000057013 0.000088580 -0.000164870 14 6 -0.000014020 -0.000028013 0.000015007 15 6 -0.000138002 -0.000077122 0.000213405 16 6 0.000010489 -0.000000495 0.000079634 17 6 0.000033281 0.000008867 0.000015857 18 6 -0.000081467 0.000041152 0.000009102 19 6 -0.000069487 -0.000001076 -0.000013027 20 6 -0.000044097 -0.000009785 -0.000015178 21 6 0.000119961 -0.000107042 0.000048527 22 6 0.000002080 -0.000066112 -0.000027295 23 6 0.000186998 0.000010243 0.000034154 24 6 0.000078891 -0.000001689 -0.000000120 25 6 -0.000081041 -0.000139607 -0.000090139 26 6 -0.000033509 -0.000005297 -0.000023383 27 6 -0.000062884 -0.000076047 0.000093675 28 6 -0.000043644 0.000022735 -0.000089086 29 6 0.000029363 0.000022707 0.000024298 30 6 0.000009973 0.000047263 0.000151369 31 6 -0.000027736 -0.000150535 -0.000155924 32 1 0.000008383 -0.000053850 0.000026729 33 1 -0.000013753 0.000038371 -0.000020267 34 1 0.000044777 -0.000020358 0.000003970 35 1 -0.000011081 0.000025065 0.000002034 36 1 -0.000005907 -0.000011643 -0.000002088 37 1 0.000021598 -0.000005242 -0.000012771 38 1 -0.000032853 -0.000077762 -0.000015047 39 1 0.000050042 0.000013376 -0.000004789 40 1 0.000016320 -0.000002045 0.000003692 41 1 0.000013272 0.000006639 0.000001531 42 1 -0.000014865 0.000028501 0.000020346 43 1 0.000054997 0.000006340 -0.000002302 44 1 -0.000010430 0.000019649 0.000014309 45 1 -0.000049456 -0.000006287 0.000001826 46 1 -0.000027269 0.000019246 -0.000027060 47 1 0.000022997 0.000014760 -0.000014645 48 1 0.000016024 0.000001161 -0.000005395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291223 RMS 0.000080363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218821 RMS 0.000053408 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 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 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 ITU= 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 ITU= -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00016 0.00134 0.00172 0.00378 Eigenvalues --- 0.00533 0.00740 0.00893 0.01085 0.01314 Eigenvalues --- 0.01461 0.01539 0.01692 0.01767 0.01955 Eigenvalues --- 0.02049 0.02089 0.02104 0.02116 0.02133 Eigenvalues --- 0.02144 0.02159 0.02163 0.02181 0.02192 Eigenvalues --- 0.02228 0.02234 0.02252 0.02281 0.02285 Eigenvalues --- 0.02324 0.02365 0.02470 0.02487 0.02896 Eigenvalues --- 0.03494 0.03957 0.04788 0.04931 0.05082 Eigenvalues --- 0.05368 0.05469 0.05636 0.05859 0.06820 Eigenvalues --- 0.08037 0.08151 0.08398 0.08766 0.10613 Eigenvalues --- 0.12680 0.14188 0.14974 0.15519 0.15844 Eigenvalues --- 0.15947 0.15996 0.16001 0.16008 0.16014 Eigenvalues --- 0.16031 0.16055 0.16167 0.16495 0.17544 Eigenvalues --- 0.18109 0.18482 0.19104 0.19768 0.21358 Eigenvalues --- 0.22056 0.22221 0.22610 0.23140 0.23751 Eigenvalues --- 0.24040 0.24422 0.24701 0.24817 0.25018 Eigenvalues --- 0.25026 0.25334 0.25698 0.26041 0.26714 Eigenvalues --- 0.27831 0.28753 0.28811 0.30182 0.31145 Eigenvalues --- 0.31239 0.31972 0.33358 0.34372 0.34543 Eigenvalues --- 0.34661 0.34702 0.34870 0.35162 0.35307 Eigenvalues --- 0.35522 0.35616 0.35653 0.35692 0.35737 Eigenvalues --- 0.35791 0.35936 0.36083 0.36261 0.36948 Eigenvalues --- 0.38165 0.39205 0.40544 0.41843 0.42315 Eigenvalues --- 0.42967 0.43142 0.43527 0.44282 0.44686 Eigenvalues --- 0.45352 0.45725 0.46670 0.47424 0.47545 Eigenvalues --- 0.47886 0.48235 0.48524 0.49621 0.50641 Eigenvalues --- 0.51060 0.51854 0.55261 0.57663 0.60833 Eigenvalues --- 0.63823 1.04781 1.38441 RFO step: Lambda=-4.22149479D-05 EMin= 1.96668368D-06 Quartic linear search produced a step of -0.00221. Maximum step size ( 0.056) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.10725127 RMS(Int)= 0.00549001 Iteration 2 RMS(Cart)= 0.01073835 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00009804 RMS(Int)= 0.00001142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33065 -0.00005 0.00000 -0.00073 -0.00074 3.32991 R2 3.25284 0.00007 -0.00000 0.00623 0.00624 3.25908 R3 2.57903 0.00002 0.00000 -0.00032 -0.00031 2.57871 R4 2.56402 0.00015 -0.00000 -0.00140 -0.00140 2.56262 R5 2.68184 -0.00010 -0.00000 -0.00072 -0.00072 2.68113 R6 1.84167 -0.00007 -0.00000 0.00019 0.00019 1.84186 R7 2.57175 0.00013 0.00000 0.00428 0.00428 2.57603 R8 2.75890 -0.00014 -0.00000 -0.00389 -0.00389 2.75501 R9 2.54206 0.00007 0.00000 0.00083 0.00083 2.54288 R10 2.45149 0.00021 -0.00000 -0.00105 -0.00106 2.45043 R11 2.61416 -0.00008 0.00000 -0.00277 -0.00276 2.61140 R12 2.50169 0.00008 0.00000 0.00125 0.00125 2.50293 R13 2.50596 0.00022 -0.00000 -0.00104 -0.00104 2.50491 R14 2.56632 0.00010 -0.00000 -0.00309 -0.00309 2.56323 R15 2.18645 0.00008 -0.00000 -0.00111 -0.00111 2.18534 R16 2.97164 -0.00002 0.00000 0.00380 0.00381 2.97545 R17 2.93650 -0.00011 -0.00000 -0.00051 -0.00051 2.93599 R18 2.91782 -0.00009 0.00000 0.00350 0.00350 2.92132 R19 2.90857 0.00001 0.00000 0.00116 0.00116 2.90973 R20 2.85804 0.00000 0.00000 0.00162 0.00162 2.85966 R21 2.06186 0.00004 -0.00000 0.00125 0.00125 2.06311 R22 2.06019 -0.00001 -0.00000 -0.00015 -0.00015 2.06004 R23 2.05521 -0.00001 -0.00000 0.00002 0.00002 2.05523 R24 2.63733 0.00008 0.00000 0.00315 0.00315 2.64048 R25 2.64410 -0.00004 0.00000 -0.00256 -0.00256 2.64154 R26 2.05828 0.00000 0.00000 -0.00113 -0.00113 2.05715 R27 2.06239 0.00001 -0.00000 -0.00022 -0.00022 2.06217 R28 2.06343 0.00001 -0.00000 -0.00045 -0.00045 2.06298 R29 2.61736 0.00004 -0.00000 -0.00103 -0.00103 2.61633 R30 2.63245 0.00001 -0.00000 0.00113 0.00113 2.63358 R31 2.04315 0.00004 0.00000 0.00063 0.00063 2.04378 R32 2.59438 0.00000 0.00000 -0.00044 -0.00042 2.59396 R33 2.78557 -0.00001 0.00000 0.00143 0.00143 2.78699 R34 2.61661 0.00001 0.00000 0.00198 0.00198 2.61859 R35 2.04421 -0.00001 0.00000 -0.00006 -0.00006 2.04416 R36 2.61488 0.00000 0.00000 -0.00177 -0.00177 2.61311 R37 2.04517 -0.00000 0.00000 0.00012 0.00012 2.04529 R38 2.03880 0.00001 -0.00000 0.00055 0.00055 2.03936 R39 2.03726 0.00003 0.00000 -0.00068 -0.00068 2.03657 R40 2.65663 -0.00007 0.00000 -0.00235 -0.00235 2.65429 R41 2.65476 -0.00007 0.00000 0.00050 0.00050 2.65526 R42 2.03953 0.00001 0.00000 0.00027 0.00027 2.03980 R43 2.61823 0.00006 -0.00000 -0.00136 -0.00136 2.61687 R44 2.04565 0.00001 -0.00000 0.00206 0.00206 2.04771 R45 2.62128 0.00006 -0.00000 -0.00027 -0.00027 2.62102 R46 2.04344 0.00004 -0.00000 -0.00021 -0.00021 2.04323 R47 2.65430 -0.00006 0.00000 0.00025 0.00025 2.65455 R48 2.04599 0.00001 0.00000 0.00091 0.00091 2.04689 R49 2.65087 -0.00001 -0.00000 -0.00098 -0.00098 2.64989 R50 2.04625 0.00001 0.00000 0.00127 0.00127 2.04753 R51 2.69819 0.00008 -0.00000 0.00162 0.00162 2.69981 A1 1.55920 -0.00003 -0.00000 -0.00145 -0.00148 1.55772 A2 1.88890 -0.00002 -0.00000 -0.00213 -0.00213 1.88676 A3 2.10640 -0.00019 0.00000 -0.00189 -0.00189 2.10451 A4 1.90598 0.00001 -0.00000 -0.00195 -0.00196 1.90401 A5 2.27079 0.00019 -0.00000 0.00381 0.00381 2.27460 A6 1.96571 -0.00006 0.00000 0.00177 0.00173 1.96744 A7 1.79815 -0.00004 0.00000 0.00034 0.00033 1.79848 A8 1.79908 -0.00009 0.00000 0.00266 0.00264 1.80172 A9 1.87142 0.00007 -0.00000 -0.00280 -0.00280 1.86862 A10 1.90313 -0.00009 -0.00000 -0.00425 -0.00425 1.89888 A11 1.92567 -0.00010 -0.00000 0.00035 0.00034 1.92601 A12 1.92137 0.00001 0.00000 0.00430 0.00430 1.92567 A13 1.90822 0.00001 0.00000 -0.00350 -0.00352 1.90470 A14 1.93306 0.00010 -0.00000 0.00566 0.00566 1.93873 A15 1.94999 -0.00001 -0.00000 -0.00160 -0.00161 1.94838 A16 1.98256 0.00003 0.00000 -0.00061 -0.00062 1.98194 A17 1.85290 0.00001 -0.00000 -0.00068 -0.00068 1.85223 A18 1.92251 -0.00001 -0.00000 -0.00224 -0.00224 1.92027 A19 1.88761 -0.00000 0.00000 0.00542 0.00542 1.89303 A20 1.86245 -0.00002 -0.00000 0.00028 0.00028 1.86273 A21 1.96136 -0.00021 -0.00000 -0.00146 -0.00147 1.95989 A22 1.88656 0.00001 0.00000 0.00282 0.00279 1.88935 A23 1.87106 0.00012 -0.00000 0.00146 0.00146 1.87252 A24 1.89765 0.00004 0.00000 -0.01049 -0.01049 1.88716 A25 1.94445 0.00007 0.00000 0.00405 0.00405 1.94850 A26 1.90114 -0.00003 0.00000 0.00401 0.00402 1.90515 A27 2.15134 0.00011 0.00000 -0.00119 -0.00119 2.15015 A28 2.10943 -0.00016 -0.00000 -0.00081 -0.00082 2.10861 A29 2.02238 0.00005 -0.00000 0.00198 0.00198 2.02437 A30 1.93481 -0.00004 -0.00000 -0.00652 -0.00653 1.92829 A31 1.93249 0.00001 0.00000 -0.00015 -0.00015 1.93234 A32 1.91355 0.00002 -0.00000 -0.00113 -0.00113 1.91242 A33 1.89917 0.00000 0.00000 0.00250 0.00249 1.90166 A34 1.89503 0.00000 -0.00000 0.00421 0.00420 1.89923 A35 1.88776 -0.00001 -0.00000 0.00140 0.00140 1.88916 A36 1.97682 0.00003 -0.00000 0.00040 0.00036 1.97718 A37 2.10069 -0.00002 -0.00000 0.00388 0.00390 2.10459 A38 2.20505 -0.00001 0.00000 -0.00422 -0.00420 2.20085 A39 2.08502 0.00007 0.00000 0.00106 0.00106 2.08608 A40 2.03252 -0.00001 -0.00000 0.00107 0.00107 2.03359 A41 2.16564 -0.00006 -0.00000 -0.00213 -0.00213 2.16352 A42 2.13617 -0.00000 0.00000 -0.00113 -0.00113 2.13504 A43 2.06501 -0.00003 -0.00000 -0.00812 -0.00813 2.05688 A44 2.08198 0.00004 -0.00000 0.00927 0.00927 2.09125 A45 1.99593 0.00004 -0.00000 -0.00014 -0.00014 1.99579 A46 2.08322 -0.00006 -0.00000 -0.00235 -0.00235 2.08086 A47 2.20402 0.00003 0.00000 0.00250 0.00250 2.20652 A48 2.04289 -0.00000 0.00000 0.00063 0.00063 2.04352 A49 2.11295 -0.00001 -0.00000 0.00180 0.00180 2.11474 A50 2.12735 0.00002 0.00000 -0.00243 -0.00243 2.12492 A51 2.06388 -0.00001 -0.00000 0.00085 0.00085 2.06473 A52 2.11863 -0.00001 0.00000 0.00347 0.00347 2.12210 A53 2.10067 0.00002 0.00000 -0.00432 -0.00432 2.09635 A54 1.92556 0.00003 -0.00000 -0.00004 -0.00006 1.92550 A55 2.14684 0.00002 -0.00000 0.00372 0.00372 2.15056 A56 2.21077 -0.00005 0.00000 -0.00364 -0.00364 2.20712 A57 1.92705 0.00002 0.00000 -0.00078 -0.00083 1.92622 A58 2.10077 0.00004 -0.00000 0.00306 0.00300 2.10376 A59 2.25531 -0.00005 0.00000 -0.00248 -0.00254 2.25277 A60 2.06562 -0.00001 0.00000 -0.00056 -0.00056 2.06506 A61 2.08216 -0.00002 -0.00000 0.00077 0.00077 2.08293 A62 2.13541 0.00003 -0.00000 -0.00021 -0.00021 2.13519 A63 2.12135 0.00004 0.00000 0.00099 0.00100 2.12235 A64 2.09465 -0.00005 -0.00000 -0.00356 -0.00356 2.09110 A65 2.06718 0.00001 -0.00000 0.00257 0.00256 2.06974 A66 1.99599 0.00009 -0.00000 -0.00093 -0.00096 1.99503 A67 2.12706 -0.00002 0.00000 0.00019 0.00018 2.12724 A68 2.16013 -0.00007 0.00000 0.00076 0.00075 2.16088 A69 2.11258 -0.00000 0.00000 -0.00113 -0.00114 2.11144 A70 2.10233 -0.00005 0.00000 0.00320 0.00319 2.10552 A71 2.06827 0.00005 -0.00000 -0.00209 -0.00210 2.06617 A72 2.11244 -0.00002 0.00000 -0.00348 -0.00348 2.10896 A73 2.07903 0.00002 0.00000 -0.00452 -0.00452 2.07451 A74 2.09171 -0.00000 -0.00000 0.00798 0.00798 2.09969 A75 2.09273 0.00002 0.00000 0.00129 0.00129 2.09402 A76 2.09649 0.00002 0.00000 0.00124 0.00124 2.09773 A77 2.09396 -0.00004 -0.00000 -0.00255 -0.00256 2.09140 A78 2.09271 0.00002 -0.00000 0.00279 0.00279 2.09550 A79 2.09701 0.00000 0.00000 -0.00099 -0.00099 2.09601 A80 2.09347 -0.00003 0.00000 -0.00179 -0.00179 2.09167 A81 2.08872 -0.00004 0.00000 -0.00207 -0.00207 2.08665 A82 2.09650 0.00006 -0.00000 0.00011 0.00011 2.09661 A83 2.09797 -0.00002 0.00000 0.00195 0.00195 2.09992 A84 3.14279 -0.00014 0.00000 -0.00954 -0.00954 3.13324 A85 3.14382 -0.00015 -0.00000 0.02207 0.02207 3.16590 D1 0.01041 -0.00002 -0.00000 0.01603 0.01603 0.02644 D2 3.11643 -0.00003 -0.00000 0.01760 0.01759 3.13402 D3 -0.00491 0.00002 0.00000 -0.01254 -0.01254 -0.01745 D4 -3.13620 0.00001 0.00000 0.00586 0.00591 -3.13029 D5 -2.77354 -0.00003 -0.00000 -0.03350 -0.03351 -2.80705 D6 -0.69366 -0.00003 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-0.00815 -0.00313 D25 -3.13857 0.00001 -0.00000 0.00296 0.00297 -3.13560 D26 0.00359 -0.00000 0.00000 -0.01172 -0.01173 -0.00814 D27 3.13966 0.00003 0.00000 -0.00382 -0.00386 3.13580 D28 -0.00551 -0.00005 -0.00000 0.01260 0.01260 0.00709 D29 3.13813 0.00002 -0.00000 0.00123 0.00124 3.13937 D30 -0.92182 -0.00000 0.00000 0.01892 0.01892 -0.90290 D31 1.26611 0.00000 0.00000 0.01410 0.01409 1.28021 D32 -2.97586 -0.00000 0.00000 0.01367 0.01366 -2.96220 D33 -2.98992 0.00006 0.00000 0.02329 0.02328 -2.96663 D34 -0.80199 0.00007 0.00000 0.01846 0.01846 -0.78353 D35 1.23922 0.00006 0.00000 0.01803 0.01803 1.25725 D36 1.16600 -0.00007 0.00000 0.01577 0.01577 1.18177 D37 -2.92926 -0.00007 0.00000 0.01094 0.01095 -2.91831 D38 -0.88805 -0.00007 0.00000 0.01051 0.01052 -0.87753 D39 1.14122 -0.00011 0.00000 0.02061 0.02062 1.16183 D40 -0.94648 -0.00002 0.00000 0.02499 0.02498 -0.92149 D41 -3.04180 -0.00006 0.00000 0.02433 0.02433 -3.01747 D42 -3.09346 -0.00007 0.00000 0.01719 0.01719 -3.07626 D43 1.10203 0.00002 0.00000 0.02158 0.02156 1.12359 D44 -0.99329 -0.00002 0.00000 0.02091 0.02090 -0.97238 D45 -0.98100 0.00001 0.00000 0.01936 0.01937 -0.96162 D46 -3.06870 0.00010 0.00000 0.02374 0.02374 -3.04495 D47 1.11917 0.00007 0.00000 0.02307 0.02309 1.14226 D48 -3.10457 0.00003 0.00000 0.00075 0.00075 -3.10383 D49 0.04622 0.00004 0.00000 0.00329 0.00329 0.04951 D50 1.12456 -0.00001 0.00000 0.00606 0.00606 1.13062 D51 -2.00784 0.00000 0.00000 0.00861 0.00861 -1.99923 D52 -0.99566 -0.00008 -0.00000 -0.00064 -0.00063 -0.99629 D53 2.15513 -0.00008 0.00000 0.00191 0.00192 2.15705 D54 1.13302 -0.00001 -0.00000 0.01669 0.01669 1.14971 D55 -0.97661 0.00000 -0.00000 0.01800 0.01800 -0.95861 D56 -3.05816 -0.00001 -0.00000 0.01708 0.01708 -3.04108 D57 -1.08773 -0.00003 -0.00000 0.02047 0.02046 -1.06727 D58 3.08582 -0.00002 -0.00000 0.02177 0.02177 3.10759 D59 1.00427 -0.00004 -0.00000 0.02085 0.02085 1.02512 D60 -3.11707 0.00000 -0.00000 0.01826 0.01826 -3.09881 D61 1.05649 0.00001 -0.00000 0.01957 0.01957 1.07606 D62 -1.02506 -0.00000 -0.00000 0.01865 0.01865 -1.00641 D63 1.92614 -0.00002 -0.00000 -0.00526 -0.00526 1.92088 D64 -1.25603 -0.00003 -0.00000 -0.00335 -0.00335 -1.25939 D65 -2.15452 -0.00001 -0.00000 -0.00969 -0.00969 -2.16421 D66 0.94649 -0.00002 -0.00000 -0.00778 -0.00778 0.93871 D67 -0.10949 -0.00003 -0.00000 -0.00427 -0.00427 -0.11376 D68 2.99152 -0.00004 -0.00000 -0.00236 -0.00236 2.98916 D69 0.00657 -0.00001 0.00000 -0.00126 -0.00126 0.00531 D70 -3.13577 0.00000 0.00000 0.00185 0.00185 -3.13392 D71 3.13939 -0.00002 0.00000 -0.00370 -0.00370 3.13569 D72 -0.00295 -0.00000 0.00000 -0.00060 -0.00059 -0.00355 D73 3.13588 -0.00000 -0.00000 -0.00160 -0.00160 3.13428 D74 0.00318 -0.00000 -0.00000 -0.00402 -0.00401 -0.00083 D75 0.00284 0.00000 -0.00000 0.00078 0.00078 0.00362 D76 -3.12987 0.00000 0.00000 -0.00164 -0.00163 -3.13149 D77 -3.14101 0.00002 -0.00000 0.00244 0.00245 -3.13856 D78 0.00129 0.00001 -0.00000 0.00255 0.00255 0.00384 D79 0.00131 0.00000 -0.00000 -0.00057 -0.00058 0.00073 D80 -3.13958 -0.00000 -0.00000 -0.00047 -0.00047 -3.14005 D81 -0.00115 -0.00000 -0.00000 0.00020 0.00020 -0.00095 D82 -3.14023 -0.00000 0.00000 -0.00109 -0.00110 -3.14132 D83 3.13147 -0.00000 -0.00000 0.00256 0.00257 3.13404 D84 -0.00761 -0.00000 -0.00000 0.00127 0.00127 -0.00634 D85 -0.00104 -0.00002 0.00000 0.00733 0.00733 0.00629 D86 3.12908 -0.00001 -0.00000 -0.01312 -0.01309 3.11599 D87 -3.13576 -0.00000 0.00000 0.00624 0.00623 -3.12953 D88 -0.00564 0.00001 -0.00000 -0.01421 -0.01419 -0.01983 D89 3.08644 -0.00001 0.00000 -0.18746 -0.18747 2.89897 D90 -0.05595 -0.00001 0.00000 -0.18674 -0.18674 -0.24269 D91 -0.06233 -0.00003 0.00000 -0.18632 -0.18631 -0.24865 D92 3.07846 -0.00003 0.00000 -0.18560 -0.18559 2.89287 D93 -3.14156 0.00000 -0.00000 -0.00037 -0.00037 3.14126 D94 0.00061 -0.00000 -0.00000 0.00164 0.00164 0.00225 D95 -0.00069 0.00001 -0.00000 -0.00047 -0.00047 -0.00116 D96 3.14148 0.00001 -0.00000 0.00154 0.00154 -3.14017 D97 3.14150 -0.00000 0.00000 0.00055 0.00055 -3.14113 D98 -0.00067 0.00000 0.00000 -0.00148 -0.00148 -0.00215 D99 -0.00258 -0.00000 -0.00000 0.00184 0.00184 -0.00074 D100 3.13843 0.00000 0.00000 -0.00019 -0.00018 3.13825 D101 3.13736 0.00000 -0.00000 -0.00868 -0.00867 3.12869 D102 -0.00755 -0.00000 -0.00000 -0.01684 -0.01685 -0.02440 D103 -0.00345 -0.00000 0.00000 -0.00938 -0.00938 -0.01283 D104 3.13483 -0.00001 -0.00000 -0.01754 -0.01756 3.11727 D105 -3.13757 0.00000 0.00000 0.00631 0.00630 -3.13127 D106 0.00211 0.00001 0.00000 0.00085 0.00086 0.00297 D107 0.00324 0.00000 0.00000 0.00701 0.00701 0.01025 D108 -3.14026 0.00001 -0.00000 0.00154 0.00156 -3.13869 D109 0.00155 -0.00001 -0.00000 0.00621 0.00620 0.00776 D110 3.14125 -0.00000 -0.00000 -0.00054 -0.00055 3.14070 D111 -3.13679 -0.00000 -0.00000 0.01421 0.01420 -3.12259 D112 0.00291 0.00000 0.00000 0.00746 0.00744 0.01035 D113 -0.00115 0.00000 -0.00000 -0.00151 -0.00150 -0.00265 D114 3.14028 -0.00000 -0.00000 -0.00234 -0.00234 3.13795 D115 -3.14082 -0.00001 0.00000 0.00401 0.00403 -3.13678 D116 0.00061 -0.00001 0.00000 0.00318 0.00320 0.00381 D117 0.00062 0.00001 0.00000 -0.00051 -0.00052 0.00011 D118 3.14074 0.00001 0.00000 -0.00289 -0.00288 3.13786 D119 -3.13908 0.00001 0.00000 0.00623 0.00621 -3.13287 D120 0.00104 0.00001 0.00000 0.00384 0.00384 0.00488 D121 -0.00082 -0.00001 -0.00000 -0.00182 -0.00181 -0.00264 D122 -3.14094 -0.00001 -0.00000 0.00056 0.00056 -3.14038 D123 3.14093 -0.00000 -0.00000 -0.00099 -0.00098 3.13995 D124 0.00081 -0.00001 -0.00000 0.00139 0.00139 0.00221 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.721044 0.001800 NO RMS Displacement 0.112046 0.001200 NO Predicted change in Energy=-1.749318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744930 -1.810028 2.497686 2 9 0 -3.570032 -1.181984 1.730630 3 9 0 -7.068155 -1.137936 -1.395882 4 8 0 -0.918179 0.330642 -1.303005 5 7 0 -2.126953 2.056526 0.774575 6 7 0 1.558400 -1.035443 0.188745 7 7 0 -1.849236 2.806355 -0.329456 8 7 0 -3.432495 3.812066 0.917516 9 7 0 8.723242 0.895567 -1.593765 10 6 0 -1.583703 -0.196752 -0.166386 11 6 0 -0.891143 -1.567798 0.179693 12 6 0 -1.425689 0.801005 1.014027 13 6 0 -3.075148 -0.448839 -0.485516 14 6 0 -0.810765 -2.489760 -1.050912 15 6 0 0.479745 -1.412917 0.801508 16 6 0 -3.989374 -0.925202 0.457704 17 6 0 -3.582068 -0.217867 -1.767564 18 6 0 2.660639 -0.999488 1.021452 19 6 0 -5.325852 -1.164797 0.187026 20 6 0 -4.918626 -0.442492 -2.092151 21 6 0 -3.070177 2.679992 1.504201 22 6 0 2.405688 -1.382541 2.314696 23 6 0 -5.763563 -0.911520 -1.103096 24 6 0 3.963434 -0.577855 0.473707 25 6 0 -2.656423 3.847741 -0.194359 26 6 0 5.041159 -0.245686 1.310987 27 6 0 4.144797 -0.502315 -0.917592 28 6 0 6.263544 0.134030 0.782571 29 6 0 5.364625 -0.120111 -1.455791 30 6 0 6.436200 0.200185 -0.609934 31 6 0 7.694608 0.595961 -1.158471 32 1 0 -1.524032 -2.046428 0.929548 33 1 0 -0.364469 1.020029 1.133235 34 1 0 -1.811333 0.387506 1.943076 35 1 0 -0.150939 -2.062917 -1.804227 36 1 0 -1.799678 -2.636938 -1.488203 37 1 0 -0.420493 -3.464686 -0.752624 38 1 0 -1.108762 1.285361 -1.349660 39 1 0 -2.898094 0.142179 -2.524026 40 1 0 -5.994949 -1.532900 0.953141 41 1 0 -5.298362 -0.259770 -3.089060 42 1 0 -3.457259 2.285596 2.431159 43 1 0 3.086618 -1.462887 3.146160 44 1 0 -2.686673 4.643874 -0.922642 45 1 0 4.931261 -0.270666 2.388712 46 1 0 3.317277 -0.754414 -1.566220 47 1 0 7.085874 0.388319 1.440118 48 1 0 5.492185 -0.069184 -2.530555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427382 0.000000 3 F 8.755335 4.691896 0.000000 4 O 4.668367 4.303871 6.323571 0.000000 5 N 5.115375 3.672120 6.271440 2.959078 0.000000 6 N 2.567668 5.357210 8.771488 3.197648 4.846163 7 N 6.002784 4.807488 6.628108 2.818478 1.363178 8 N 7.180234 5.061681 6.562954 4.834544 2.192440 9 N 9.365557 12.903193 15.923018 9.662333 11.166180 10 C 3.888763 2.918023 5.698834 1.418791 2.501557 11 C 2.847544 3.119407 6.389264 2.408983 3.875156 12 C 3.705446 3.007320 6.434639 2.418149 1.457889 13 C 5.034414 2.386150 4.153039 2.434829 2.960364 14 C 3.933799 4.130473 6.411034 2.833683 5.072817 15 C 1.762112 4.161405 7.866062 3.069718 4.339659 16 C 5.230495 1.364597 3.599991 3.756259 3.529833 17 C 6.280943 3.628640 3.624566 2.759163 3.708462 18 C 2.550722 6.273556 10.025573 4.469932 5.685175 19 C 6.527624 2.337929 2.354133 4.887138 4.577674 20 C 7.417050 4.120583 2.364087 4.150189 4.717695 21 C 5.975143 3.900767 6.242667 4.246286 1.345636 22 C 1.724630 6.007544 10.177521 5.202966 5.894404 23 C 7.492225 3.593708 1.356079 5.006063 5.055678 24 C 3.996687 7.661458 11.202902 5.273729 6.642537 25 C 7.129282 5.462454 6.764911 4.076833 2.104191 26 C 4.723663 8.672102 12.440206 6.532903 7.547830 27 C 4.993328 8.184963 11.241133 5.145492 6.981829 28 C 6.097219 9.966440 13.568263 7.481005 8.607932 29 C 6.310893 9.545101 12.474517 6.300805 8.113940 30 C 6.788873 10.368862 13.593229 7.388116 8.870763 31 C 8.213056 11.764358 14.866134 8.618085 10.115976 32 H 2.768237 2.361168 6.080319 3.316898 4.149912 33 H 3.331923 3.934638 7.482824 2.591740 2.075889 34 H 3.416319 2.366739 6.411692 3.367194 2.061707 35 H 4.401476 4.996144 6.990724 2.563007 5.246395 36 H 4.800638 3.951194 5.478356 3.101269 5.220716 37 H 3.828919 4.614853 7.072408 3.867186 5.977301 38 H 5.274436 4.651218 6.433418 0.974672 2.478665 39 H 6.503871 4.506330 4.505642 2.333768 3.891035 40 H 6.920144 2.570575 2.612600 5.859742 5.279892 41 H 8.374748 5.202597 2.601960 4.767030 5.509150 42 H 5.868301 3.539431 6.277371 4.920645 2.136927 43 H 2.454490 6.811286 11.129023 6.249017 6.722500 44 H 8.070154 6.462260 7.269847 4.677201 3.144551 45 H 4.461712 8.575287 12.611950 6.943075 7.605238 46 H 4.924086 7.647683 10.393907 4.380151 6.558989 47 H 6.794023 10.774905 14.515815 8.461260 9.386269 48 H 7.130931 10.075703 12.656692 6.539076 8.572852 6 7 8 9 10 6 N 0.000000 7 N 5.161388 0.000000 8 N 6.995605 2.252356 0.000000 9 N 7.631586 10.817896 12.750468 0.000000 10 C 3.271442 3.019230 4.545712 10.462489 0.000000 11 C 2.506740 4.506705 5.995481 10.082148 1.574540 12 C 3.599781 2.450666 3.619817 10.479042 1.553661 13 C 4.718951 3.481882 4.500168 11.926342 1.545897 14 C 3.043802 5.444975 7.103604 10.131753 2.576375 15 C 1.296712 4.950302 6.528364 8.889413 2.583350 16 C 5.555384 4.373137 4.791999 13.005165 2.589861 17 C 5.560574 3.770514 4.844831 12.356803 2.560796 18 C 1.381892 6.053790 7.764544 6.869188 4.479932 19 C 6.885468 5.303175 5.374717 14.310603 3.881455 20 C 6.892456 4.804504 5.419220 13.716390 3.858843 21 C 6.079359 2.206573 1.325543 12.323404 3.643641 22 C 2.314744 6.530143 7.938542 7.770284 4.845318 23 C 7.436084 5.453721 5.641721 14.607321 4.342758 24 C 2.464707 6.773852 8.612093 5.394551 5.596936 25 C 6.461965 1.324495 1.356402 11.839359 4.184427 26 C 3.743361 7.712557 9.403350 4.826777 6.787770 27 C 2.863155 6.871800 8.910492 4.834609 5.785619 28 C 4.884535 8.613659 10.371082 3.503858 7.911335 29 C 4.246137 7.865915 9.923907 3.511545 7.067368 30 C 5.094860 8.690180 10.619319 2.584964 8.041961 31 C 6.490726 9.831483 11.767136 1.156430 9.364811 32 H 3.327502 5.023978 6.161521 10.955778 2.150799 33 H 2.968914 2.744988 4.153889 9.488862 2.157800 34 H 4.056792 3.319136 3.925245 11.124057 2.200682 35 H 2.819482 5.363671 7.258921 9.356709 2.866689 36 H 4.080886 5.565482 7.074124 11.100521 2.783586 37 H 3.271608 6.445645 8.050631 10.165000 3.517972 38 H 3.855720 1.975485 4.113887 9.842755 1.955086 39 H 5.348483 3.607503 5.059434 11.682826 2.720471 40 H 7.608209 6.136866 5.927571 15.133054 4.743177 41 H 7.639428 5.377082 6.009489 14.148359 4.727016 42 H 6.419856 3.236962 2.149846 12.903363 4.052099 43 H 3.356257 7.393848 8.677028 7.733093 5.864124 44 H 7.177079 2.104673 2.152751 12.028564 5.021964 45 H 4.098893 7.926640 9.422608 5.621329 6.998481 46 H 2.500506 6.395429 8.519455 5.652225 5.127390 47 H 5.843458 9.424143 11.073900 3.484640 8.836557 48 H 4.878823 8.185965 10.324884 3.499721 7.461485 11 12 13 14 15 11 C 0.000000 12 C 2.567699 0.000000 13 C 2.542527 2.555670 0.000000 14 C 1.539761 3.933350 3.100397 0.000000 15 C 1.513267 2.928702 3.901684 2.501293 0.000000 16 C 3.176358 3.140345 1.397281 3.850626 4.508779 17 C 3.585414 3.664057 1.397843 3.654477 4.952434 18 C 3.694143 4.465413 5.955957 4.308858 2.230605 19 C 4.452988 4.445175 2.455724 4.865597 5.843296 20 C 4.759013 4.836862 2.445349 4.706379 6.201403 21 C 4.954415 2.544642 3.707908 6.193536 5.463299 22 C 3.932131 4.597725 6.225154 4.785272 2.449473 23 C 5.081016 5.121728 2.796972 5.198439 6.546587 24 C 4.963200 5.588904 7.104814 5.364030 3.597342 25 C 5.708256 3.501071 4.326743 6.656129 6.204984 26 C 6.182234 6.557734 8.315234 6.697720 4.735873 27 C 5.263077 6.038221 7.233059 5.340908 4.149350 28 C 7.378972 7.721576 9.442401 7.764779 5.987131 29 C 6.626103 7.284011 8.501721 6.626809 5.534329 30 C 7.578867 8.050312 9.534277 7.742659 6.330373 31 C 8.954756 9.377719 10.841223 9.048459 7.741535 32 H 1.091750 2.850384 2.638305 2.151166 2.105434 33 H 2.807753 1.090125 3.482199 4.157920 2.596530 34 H 2.789172 1.087582 2.862648 4.271272 3.129496 35 H 2.174623 4.215400 3.590995 1.088599 2.758644 36 H 2.179535 4.268545 2.723964 1.091253 3.454963 37 H 2.165390 4.725209 4.026645 1.091682 2.726813 38 H 3.244502 2.433528 2.760592 3.798630 3.798892 39 H 3.776502 3.888425 2.129830 3.667985 4.988717 40 H 5.162197 5.131175 3.430767 5.639821 6.477581 41 H 5.640856 5.740919 3.428829 5.409752 7.060650 42 H 5.148077 2.887828 4.016234 6.475552 5.642230 43 H 4.963216 5.480157 7.223899 5.818890 3.506519 44 H 6.559263 4.484240 5.126180 7.377277 7.048661 45 H 6.361030 6.591590 8.508555 7.051684 4.862093 46 H 4.628240 5.618962 6.490331 4.507516 3.753845 47 H 8.309505 8.532208 10.375705 8.766155 6.877006 48 H 7.094940 7.821654 8.816208 6.911998 6.167076 16 17 18 19 20 16 C 0.000000 17 C 2.370241 0.000000 18 C 6.674280 6.881928 0.000000 19 C 1.384502 2.785298 8.031665 0.000000 20 C 2.756498 1.393629 8.212797 2.425326 0.000000 21 C 3.864907 4.400462 6.827436 4.648164 5.108857 22 C 6.674908 7.339927 1.372665 8.021914 8.599394 23 C 2.363056 2.383609 8.688419 1.385697 1.382799 24 C 7.960406 7.879561 1.474813 9.312225 9.246239 25 C 4.998293 4.456564 7.296916 5.691823 5.208194 26 C 9.096172 9.156325 2.513746 10.468188 10.526984 27 C 8.260448 7.778676 2.491946 9.557837 9.139409 28 C 10.312606 10.176595 3.784554 11.677146 11.560162 29 C 9.581593 8.952657 3.771150 10.866302 10.307965 30 C 10.540348 10.093590 4.284331 11.867779 11.469179 31 C 11.892914 11.322399 5.713000 13.207688 12.690304 32 H 2.749126 3.854031 4.314627 3.972713 4.819392 33 H 4.168957 4.505548 3.638986 5.503099 5.769093 34 H 2.945062 4.155818 4.771969 4.224358 5.160157 35 H 4.598295 3.895921 4.125568 5.617067 5.043761 36 H 3.392840 3.017757 5.373457 4.172229 3.861112 37 H 4.544313 4.644081 4.326422 5.498634 5.582221 38 H 4.055993 2.924308 5.005107 5.113563 4.248745 39 H 3.349763 1.081521 6.691289 3.866782 2.147302 40 H 2.153389 3.866982 8.672278 1.081722 3.408997 41 H 3.838722 2.166512 8.988281 3.398907 1.082319 42 H 3.806165 4.890008 7.085742 4.520286 5.480729 43 H 7.588581 8.376522 2.215983 8.922723 9.621072 44 H 5.883621 5.015192 8.013787 6.475901 5.676310 45 H 9.150679 9.473868 2.748873 10.528782 10.822566 46 H 7.583706 6.923105 2.680910 8.828702 8.258572 47 H 11.196053 11.156239 4.656607 12.571132 12.540941 48 H 9.978097 9.107487 4.636795 11.207834 10.426723 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 5.191463 8.867910 0.000000 24 C 7.819666 2.542309 9.859620 0.000000 25 C 2.102364 7.699103 5.755926 7.990915 0.000000 26 C 8.625004 3.040654 11.091129 1.404587 8.847315 27 C 8.249122 3.774517 9.918540 1.405102 8.105717 28 C 9.701599 4.419326 12.218847 2.427485 9.711429 29 C 9.367391 4.956370 11.161867 2.428132 9.037271 30 C 10.049388 5.225275 12.260232 2.809660 9.805771 31 C 11.283333 6.629482 13.542449 4.238338 10.892540 32 H 5.005981 4.219252 4.836660 5.698841 6.106284 33 H 3.195928 3.852527 6.154858 4.660360 3.874470 34 H 2.651941 4.588512 5.156234 6.036465 4.154037 35 H 6.477873 4.895383 5.772248 4.931780 6.618535 36 H 6.232046 5.806949 4.340248 6.426692 6.667766 37 H 7.061951 4.661661 5.932106 5.390408 7.666983 38 H 3.733185 5.735553 5.153081 5.702930 3.208702 39 H 4.764108 7.339490 3.367526 7.522328 4.383713 40 H 5.158141 8.511589 2.160502 10.015556 6.435356 41 H 5.891100 9.477003 2.141317 9.928511 5.677216 42 H 1.079181 6.916860 5.294482 8.191316 3.158319 43 H 7.600368 1.077707 9.832898 2.948575 8.505548 44 H 3.145389 8.528199 6.353126 8.569724 1.079416 45 H 8.573900 2.760482 11.268658 2.167556 9.011464 46 H 7.875417 4.035721 9.093999 2.147089 7.664654 47 H 10.411592 5.079859 13.163037 3.408383 10.466684 48 H 9.856534 5.893032 11.377127 3.409019 9.338090 26 27 28 29 30 26 C 0.000000 27 C 2.415758 0.000000 28 C 1.384786 2.790086 0.000000 29 C 2.788451 1.386982 2.425471 0.000000 30 C 2.415549 2.416338 1.404726 1.402261 0.000000 31 C 3.721208 3.723627 2.455396 2.455602 1.428679 32 H 6.818350 6.158882 8.088408 7.540168 8.413237 33 H 5.554677 5.182364 6.696156 6.389483 7.068229 34 H 6.910652 6.667135 8.161781 7.956403 8.635667 35 H 6.321769 4.655635 7.256975 5.858100 7.066708 36 H 7.768564 6.341844 8.823277 7.593596 8.755016 37 H 6.667090 5.444697 7.744930 6.719242 7.775981 38 H 6.873476 5.566179 7.760339 6.625055 7.658410 39 H 8.825503 7.252470 9.740086 8.335613 9.528702 40 H 11.116683 10.362248 12.372486 11.697814 12.648330 41 H 11.236827 9.692643 12.199273 10.788251 12.002398 42 H 8.937857 8.762296 10.091635 9.935867 10.558300 43 H 2.944430 4.307728 4.269609 5.307572 5.300354 44 H 9.413622 8.552910 10.166259 9.370336 10.152387 45 H 1.083601 3.406440 2.125663 3.871779 3.387981 46 H 3.392475 1.081230 3.871258 2.146198 3.399032 47 H 2.144644 3.873237 1.083170 3.406976 2.158745 48 H 3.871953 2.145858 3.407799 1.083505 2.156968 31 32 33 34 35 31 C 0.000000 32 H 9.814549 0.000000 33 H 8.389307 3.284697 0.000000 34 H 10.001298 2.652135 1.774639 0.000000 35 H 8.308985 3.059278 4.263664 4.775328 0.000000 36 H 10.035030 2.504037 4.722835 4.573956 1.774179 37 H 9.083416 2.461494 4.865416 4.903123 1.772988 38 H 8.832392 4.058085 2.605598 3.484517 3.512125 39 H 10.689995 4.313377 4.534913 4.603937 3.595473 40 H 14.014097 4.500374 6.184835 4.708563 6.483553 41 H 13.163461 5.795422 6.618834 6.156356 5.603400 42 H 11.836572 4.975805 3.584916 2.559305 6.912294 43 H 6.633422 5.148979 4.703906 5.372271 5.945430 44 H 11.145053 7.038642 4.769855 5.205307 7.224139 45 H 4.579262 6.852248 5.593466 6.789283 6.828005 46 H 4.598999 5.597895 4.898056 6.318369 3.714478 47 H 2.677001 8.962096 7.483371 8.911413 8.300951 48 H 2.678749 8.069022 6.993578 8.576906 6.028878 36 37 38 39 40 36 H 0.000000 37 H 1.768727 0.000000 38 H 3.985095 4.836643 0.000000 39 H 3.162742 4.720789 2.426461 0.000000 40 H 4.977888 6.141334 6.092644 4.948444 0.000000 41 H 4.522660 6.286813 4.792253 2.498421 4.294821 42 H 6.506943 7.240453 4.561853 5.427776 4.817190 43 H 6.836051 5.613158 6.735464 8.399049 9.342863 44 H 7.356415 8.420999 3.735205 4.782718 7.253674 45 H 8.120052 6.979328 7.271762 9.252256 11.092167 46 H 5.452817 4.688117 4.878258 6.352332 9.678367 47 H 9.832613 8.717759 8.702850 10.744982 13.230123 48 H 7.800713 7.046293 6.841185 8.392944 12.092678 41 42 43 44 45 41 H 0.000000 42 H 6.351485 0.000000 43 H 10.518238 7.575268 0.000000 44 H 5.963222 4.171721 9.336946 0.000000 45 H 11.603934 8.769467 2.323323 9.651460 0.000000 46 H 8.763159 8.432973 4.770918 8.099575 4.298888 47 H 13.202377 10.758229 4.725632 10.917649 2.444678 48 H 10.806672 10.500293 6.320938 9.575595 4.955241 46 47 48 46 H 0.000000 47 H 4.954415 0.000000 48 H 2.475824 4.302952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697388 0.0615703 0.0588957 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.2266750672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 7.01D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.001777 -0.007179 0.004770 Rot= 0.999991 -0.004175 -0.000218 0.000582 Ang= -0.48 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2245 2057. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 599. Error on total polarization charges = 0.02214 SCF Done: E(RB3LYP) = -1795.82508774 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000979501 0.001557387 0.000121636 2 9 0.000175790 0.000296440 -0.000141298 3 9 -0.000566082 -0.000015245 -0.000179276 4 8 -0.000335087 0.000442357 -0.000433981 5 7 -0.000072926 0.002492385 -0.001054442 6 7 0.000078584 0.000850722 -0.001292831 7 7 0.000436521 0.000118875 0.001113293 8 7 -0.000076210 0.001974912 0.001726255 9 7 0.000792512 0.001171754 -0.000782943 10 6 -0.000590700 -0.001491118 -0.000261309 11 6 0.000133228 0.000290063 0.000610802 12 6 0.000201396 -0.001391245 -0.000296518 13 6 0.000522447 -0.000228814 0.001958893 14 6 -0.000489715 0.000558358 0.001017426 15 6 -0.000905558 -0.000997986 -0.000138074 16 6 0.000667862 0.000198053 -0.000810350 17 6 0.000087772 0.000267374 0.000116845 18 6 -0.000031241 0.000804781 0.000730435 19 6 -0.000603339 0.000100850 -0.000440747 20 6 0.000154218 0.000373062 -0.000870061 21 6 -0.000582719 -0.001253260 -0.000507334 22 6 -0.000350899 -0.001002438 -0.000340064 23 6 0.000918871 -0.000338178 0.001212786 24 6 -0.000957680 -0.000353561 0.000007790 25 6 -0.000161857 -0.002033363 -0.001441428 26 6 0.000104683 -0.000393675 0.001280502 27 6 0.000369873 -0.000261088 0.001649295 28 6 0.001664750 0.000771939 -0.000544328 29 6 -0.000339060 0.000070412 -0.002020921 30 6 -0.000424998 0.000661469 0.000554742 31 6 -0.000911081 -0.002102868 0.001180609 32 1 0.000207227 -0.000026993 -0.000420839 33 1 -0.000038423 0.000311072 0.000754121 34 1 -0.000038494 -0.000089793 0.000017084 35 1 0.000075648 -0.000344352 -0.000485932 36 1 0.000021288 -0.000111232 -0.000108109 37 1 0.000197678 -0.000106023 -0.000180891 38 1 0.000114130 -0.000053749 0.000135534 39 1 -0.000902174 -0.000188333 -0.000627645 40 1 0.000123676 -0.000030779 0.000149120 41 1 0.000404988 0.000110695 -0.000145602 42 1 0.000279145 -0.000285268 -0.000233829 43 1 0.000312910 -0.000175659 0.000282602 44 1 0.000077654 -0.000036898 0.000094154 45 1 -0.000630327 -0.000304836 -0.000564287 46 1 0.000280318 0.000277548 -0.000706157 47 1 -0.000310471 -0.000043138 -0.000030101 48 1 -0.000063629 -0.000040612 0.000345374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492385 RMS 0.000745488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589279 RMS 0.000441483 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 17 20 21 18 22 23 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 DE= 2.38D-04 DEPred=-1.75D-05 R=-1.36D+01 Trust test=-1.36D+01 RLast= 3.99D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 ITU= 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00003 0.00014 0.00141 0.00224 0.00313 Eigenvalues --- 0.00648 0.00770 0.00923 0.01064 0.01307 Eigenvalues --- 0.01497 0.01564 0.01760 0.01880 0.01949 Eigenvalues --- 0.02050 0.02083 0.02109 0.02121 0.02129 Eigenvalues --- 0.02158 0.02162 0.02172 0.02181 0.02203 Eigenvalues --- 0.02227 0.02242 0.02272 0.02278 0.02280 Eigenvalues --- 0.02291 0.02386 0.02401 0.02470 0.02772 Eigenvalues --- 0.02904 0.04068 0.04604 0.04900 0.05080 Eigenvalues --- 0.05466 0.05543 0.05695 0.05736 0.06628 Eigenvalues --- 0.07438 0.07993 0.08173 0.09256 0.11754 Eigenvalues --- 0.12940 0.14619 0.14845 0.15310 0.15848 Eigenvalues --- 0.15934 0.15958 0.16001 0.16005 0.16016 Eigenvalues --- 0.16028 0.16056 0.16144 0.16432 0.17496 Eigenvalues --- 0.18019 0.18423 0.19024 0.19754 0.21036 Eigenvalues --- 0.21851 0.22279 0.22560 0.23059 0.23745 Eigenvalues --- 0.23993 0.24353 0.24687 0.24878 0.24970 Eigenvalues --- 0.25022 0.25363 0.25562 0.25972 0.26617 Eigenvalues --- 0.27737 0.28167 0.28774 0.30255 0.30778 Eigenvalues --- 0.31286 0.32117 0.33111 0.34314 0.34542 Eigenvalues --- 0.34671 0.34746 0.34875 0.35150 0.35312 Eigenvalues --- 0.35520 0.35614 0.35655 0.35690 0.35730 Eigenvalues --- 0.35789 0.35923 0.36082 0.36263 0.37073 Eigenvalues --- 0.38309 0.39215 0.40504 0.41860 0.42381 Eigenvalues --- 0.42862 0.43049 0.43874 0.44458 0.44604 Eigenvalues --- 0.45128 0.45694 0.46624 0.47345 0.47556 Eigenvalues --- 0.47862 0.48088 0.48568 0.49467 0.50501 Eigenvalues --- 0.51031 0.51867 0.55160 0.57335 0.60665 Eigenvalues --- 0.63915 1.05652 1.37663 Eigenvalue 1 is 2.77D-05 Eigenvector: D14 D15 D13 D7 D6 1 0.33183 0.31671 0.30198 -0.25665 -0.24114 D5 D89 D91 D90 D92 1 -0.23939 -0.23601 -0.22671 -0.22417 -0.21486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 RFO step: Lambda=-4.94394222D-04. DidBck=T Rises=T En-DIIS coefs: 0.27459 0.72541 Iteration 1 RMS(Cart)= 0.07195387 RMS(Int)= 0.00244318 Iteration 2 RMS(Cart)= 0.00441024 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32991 0.00014 0.00054 -0.00135 -0.00081 3.32910 R2 3.25908 -0.00129 -0.00453 -0.00202 -0.00655 3.25253 R3 2.57871 -0.00013 0.00023 -0.00041 -0.00018 2.57853 R4 2.56262 0.00059 0.00102 0.00076 0.00178 2.56440 R5 2.68113 0.00028 0.00052 0.00161 0.00213 2.68325 R6 1.84186 -0.00008 -0.00014 -0.00004 -0.00018 1.84168 R7 2.57603 -0.00129 -0.00310 -0.00098 -0.00409 2.57194 R8 2.75501 0.00094 0.00282 0.00168 0.00450 2.75951 R9 2.54288 -0.00039 -0.00060 -0.00089 -0.00149 2.54140 R10 2.45043 0.00101 0.00077 0.00110 0.00187 2.45230 R11 2.61140 0.00098 0.00201 0.00052 0.00252 2.61392 R12 2.50293 -0.00055 -0.00090 -0.00049 -0.00140 2.50154 R13 2.50491 0.00048 0.00076 0.00120 0.00196 2.50687 R14 2.56323 0.00117 0.00224 0.00093 0.00318 2.56641 R15 2.18534 0.00130 0.00081 0.00070 0.00151 2.18684 R16 2.97545 -0.00070 -0.00276 -0.00200 -0.00476 2.97069 R17 2.93599 0.00001 0.00037 -0.00035 0.00002 2.93601 R18 2.92132 -0.00108 -0.00254 -0.00236 -0.00490 2.91642 R19 2.90973 -0.00020 -0.00084 -0.00038 -0.00122 2.90851 R20 2.85966 -0.00037 -0.00117 -0.00016 -0.00134 2.85832 R21 2.06311 -0.00040 -0.00090 0.00011 -0.00080 2.06231 R22 2.06004 0.00011 0.00011 -0.00019 -0.00008 2.05996 R23 2.05523 0.00006 -0.00002 0.00027 0.00026 2.05549 R24 2.64048 -0.00125 -0.00228 -0.00125 -0.00354 2.63694 R25 2.64154 0.00088 0.00186 0.00050 0.00236 2.64390 R26 2.05715 0.00025 0.00082 0.00055 0.00137 2.05853 R27 2.06217 0.00004 0.00016 -0.00004 0.00011 2.06228 R28 2.06298 0.00012 0.00033 -0.00002 0.00031 2.06329 R29 2.61633 0.00013 0.00075 0.00012 0.00087 2.61720 R30 2.63358 -0.00051 -0.00082 -0.00012 -0.00094 2.63264 R31 2.04378 -0.00019 -0.00046 -0.00020 -0.00066 2.04312 R32 2.59396 -0.00035 0.00031 -0.00041 -0.00011 2.59385 R33 2.78699 -0.00067 -0.00104 -0.00108 -0.00212 2.78488 R34 2.61859 -0.00042 -0.00144 -0.00042 -0.00186 2.61673 R35 2.04416 0.00004 0.00004 0.00001 0.00005 2.04421 R36 2.61311 0.00059 0.00128 0.00050 0.00178 2.61489 R37 2.04529 0.00001 -0.00008 -0.00005 -0.00013 2.04516 R38 2.03936 -0.00020 -0.00040 -0.00044 -0.00084 2.03852 R39 2.03657 0.00043 0.00050 -0.00072 -0.00022 2.03635 R40 2.65429 0.00026 0.00170 0.00079 0.00250 2.65678 R41 2.65526 -0.00011 -0.00036 -0.00016 -0.00052 2.65473 R42 2.03980 -0.00009 -0.00019 -0.00008 -0.00027 2.03953 R43 2.61687 0.00100 0.00099 0.00023 0.00122 2.61809 R44 2.04771 -0.00049 -0.00149 0.00001 -0.00148 2.04623 R45 2.62102 -0.00000 0.00019 -0.00003 0.00016 2.62118 R46 2.04323 0.00014 0.00016 0.00047 0.00063 2.04386 R47 2.65455 -0.00015 -0.00018 0.00025 0.00007 2.65462 R48 2.04689 -0.00027 -0.00066 -0.00037 -0.00103 2.04587 R49 2.64989 0.00056 0.00071 0.00086 0.00157 2.65146 R50 2.04753 -0.00035 -0.00092 -0.00037 -0.00129 2.04623 R51 2.69981 -0.00051 -0.00118 -0.00059 -0.00176 2.69805 A1 1.55772 0.00053 0.00107 0.00050 0.00161 1.55933 A2 1.88676 -0.00010 0.00155 -0.00070 0.00084 1.88761 A3 2.10451 0.00007 0.00137 0.00175 0.00313 2.10763 A4 1.90401 0.00067 0.00142 -0.00047 0.00096 1.90497 A5 2.27460 -0.00074 -0.00276 -0.00133 -0.00409 2.27051 A6 1.96744 -0.00102 -0.00125 -0.00134 -0.00256 1.96488 A7 1.79848 -0.00023 -0.00024 0.00090 0.00067 1.79914 A8 1.80172 -0.00113 -0.00191 -0.00125 -0.00316 1.79857 A9 1.86862 0.00020 0.00203 0.00078 0.00280 1.87142 A10 1.89888 0.00034 0.00308 0.00105 0.00413 1.90301 A11 1.92601 -0.00012 -0.00025 0.00087 0.00062 1.92663 A12 1.92567 -0.00047 -0.00312 -0.00076 -0.00388 1.92179 A13 1.90470 0.00046 0.00255 0.00163 0.00418 1.90888 A14 1.93873 -0.00040 -0.00411 -0.00341 -0.00752 1.93121 A15 1.94838 0.00024 0.00117 0.00193 0.00308 1.95147 A16 1.98194 -0.00029 0.00045 0.00091 0.00134 1.98329 A17 1.85223 0.00005 0.00049 0.00017 0.00067 1.85290 A18 1.92027 0.00022 0.00163 0.00251 0.00412 1.92439 A19 1.89303 -0.00031 -0.00393 -0.00405 -0.00798 1.88505 A20 1.86273 0.00005 -0.00020 -0.00209 -0.00229 1.86044 A21 1.95989 0.00009 0.00107 0.00008 0.00114 1.96102 A22 1.88935 -0.00042 -0.00202 0.00048 -0.00156 1.88779 A23 1.87252 0.00013 -0.00106 -0.00158 -0.00264 1.86989 A24 1.88716 0.00074 0.00761 0.00321 0.01082 1.89798 A25 1.94850 -0.00036 -0.00294 -0.00065 -0.00359 1.94491 A26 1.90515 -0.00020 -0.00291 -0.00160 -0.00451 1.90064 A27 2.15015 -0.00057 0.00086 -0.00302 -0.00216 2.14799 A28 2.10861 0.00065 0.00059 0.00281 0.00340 2.11201 A29 2.02437 -0.00008 -0.00144 0.00025 -0.00120 2.02317 A30 1.92829 0.00072 0.00474 0.00325 0.00799 1.93627 A31 1.93234 0.00006 0.00011 -0.00034 -0.00023 1.93211 A32 1.91242 0.00011 0.00082 -0.00015 0.00067 1.91309 A33 1.90166 -0.00036 -0.00181 -0.00138 -0.00319 1.89847 A34 1.89923 -0.00044 -0.00305 -0.00113 -0.00418 1.89505 A35 1.88916 -0.00012 -0.00102 -0.00035 -0.00137 1.88779 A36 1.97718 -0.00008 -0.00026 0.00015 -0.00009 1.97708 A37 2.10459 -0.00054 -0.00283 -0.00149 -0.00434 2.10024 A38 2.20085 0.00063 0.00305 0.00110 0.00413 2.20498 A39 2.08608 -0.00053 -0.00077 -0.00160 -0.00237 2.08371 A40 2.03359 0.00020 -0.00077 0.00117 0.00039 2.03398 A41 2.16352 0.00032 0.00154 0.00044 0.00198 2.16550 A42 2.13504 0.00005 0.00082 -0.00022 0.00060 2.13564 A43 2.05688 0.00109 0.00589 0.00364 0.00953 2.06641 A44 2.09125 -0.00114 -0.00673 -0.00343 -0.01015 2.08110 A45 1.99579 0.00067 0.00010 0.00045 0.00057 1.99636 A46 2.08086 0.00087 0.00171 0.00042 0.00211 2.08297 A47 2.20652 -0.00155 -0.00181 -0.00084 -0.00267 2.20385 A48 2.04352 -0.00014 -0.00046 -0.00064 -0.00110 2.04242 A49 2.11474 -0.00013 -0.00130 -0.00033 -0.00163 2.11311 A50 2.12492 0.00027 0.00176 0.00097 0.00273 2.12765 A51 2.06473 -0.00030 -0.00062 -0.00050 -0.00111 2.06362 A52 2.12210 -0.00030 -0.00252 -0.00160 -0.00412 2.11799 A53 2.09635 0.00061 0.00313 0.00210 0.00523 2.10158 A54 1.92550 0.00014 0.00005 0.00091 0.00096 1.92646 A55 2.15056 -0.00049 -0.00270 -0.00112 -0.00381 2.14675 A56 2.20712 0.00035 0.00264 0.00020 0.00285 2.20997 A57 1.92622 -0.00008 0.00060 -0.00001 0.00059 1.92681 A58 2.10376 0.00006 -0.00217 -0.00126 -0.00348 2.10028 A59 2.25277 0.00003 0.00185 0.00150 0.00330 2.25607 A60 2.06506 0.00002 0.00041 -0.00022 0.00019 2.06525 A61 2.08293 -0.00017 -0.00056 -0.00046 -0.00102 2.08191 A62 2.13519 0.00015 0.00015 0.00068 0.00083 2.13602 A63 2.12235 -0.00092 -0.00072 -0.00010 -0.00083 2.12152 A64 2.09110 0.00093 0.00258 -0.00025 0.00233 2.09343 A65 2.06974 -0.00001 -0.00186 0.00035 -0.00151 2.06823 A66 1.99503 0.00055 0.00070 -0.00012 0.00059 1.99562 A67 2.12724 -0.00029 -0.00013 0.00023 0.00010 2.12734 A68 2.16088 -0.00025 -0.00054 -0.00012 -0.00066 2.16022 A69 2.11144 -0.00004 0.00083 -0.00038 0.00045 2.11189 A70 2.10552 -0.00074 -0.00232 0.00018 -0.00213 2.10338 A71 2.06617 0.00079 0.00152 0.00021 0.00173 2.06790 A72 2.10896 0.00045 0.00253 0.00055 0.00308 2.11204 A73 2.07451 0.00057 0.00328 0.00115 0.00443 2.07894 A74 2.09969 -0.00102 -0.00579 -0.00169 -0.00748 2.09221 A75 2.09402 -0.00043 -0.00093 -0.00043 -0.00136 2.09266 A76 2.09773 0.00004 -0.00090 -0.00125 -0.00215 2.09558 A77 2.09140 0.00038 0.00185 0.00168 0.00353 2.09494 A78 2.09550 -0.00055 -0.00202 -0.00116 -0.00318 2.09232 A79 2.09601 0.00025 0.00072 -0.00007 0.00065 2.09666 A80 2.09167 0.00031 0.00130 0.00123 0.00253 2.09420 A81 2.08665 0.00059 0.00150 0.00107 0.00257 2.08922 A82 2.09661 -0.00024 -0.00008 0.00039 0.00030 2.09691 A83 2.09992 -0.00035 -0.00141 -0.00145 -0.00287 2.09705 A84 3.13324 0.00072 0.00692 0.03393 0.04085 3.17409 A85 3.16590 -0.00159 -0.01601 -0.05553 -0.07154 3.09436 D1 0.02644 -0.00073 -0.01163 0.00747 -0.00415 0.02229 D2 3.13402 -0.00058 -0.01276 0.00041 -0.01232 3.12169 D3 -0.01745 0.00068 0.00909 -0.00520 0.00389 -0.01355 D4 -3.13029 0.00032 -0.00429 -0.01296 -0.01721 3.13568 D5 -2.80705 0.00038 0.02431 -0.02772 -0.00341 -2.81046 D6 -0.72596 0.00012 0.02343 -0.02762 -0.00419 -0.73015 D7 1.40523 -0.00023 0.02017 -0.03062 -0.01044 1.39479 D8 -3.13266 -0.00021 -0.00392 0.00177 -0.00213 -3.13479 D9 -0.00217 -0.00018 -0.00023 -0.00219 -0.00242 -0.00459 D10 -0.99409 -0.00037 -0.01102 0.02020 0.00919 -0.98490 D11 1.08796 0.00032 -0.00225 0.02454 0.02229 1.11026 D12 -3.14132 -0.00007 -0.00728 0.02207 0.01478 -3.12653 D13 2.16126 -0.00042 -0.01561 0.02511 0.00949 2.17075 D14 -2.03988 0.00027 -0.00684 0.02945 0.02260 -2.01727 D15 0.01403 -0.00012 -0.01188 0.02697 0.01509 0.02912 D16 0.00680 -0.00038 -0.00550 0.00365 -0.00184 0.00496 D17 -3.13706 0.00008 -0.00003 -0.00201 -0.00202 -3.13908 D18 3.13586 -0.00034 -0.00131 -0.00080 -0.00210 3.13376 D19 -0.00799 0.00012 0.00416 -0.00646 -0.00228 -0.01027 D20 -0.02772 0.00059 0.01077 -0.00753 0.00325 -0.02447 D21 -3.13307 0.00045 0.01213 0.00005 0.01221 -3.12086 D22 0.01408 -0.00003 -0.00358 0.00345 -0.00012 0.01396 D23 -3.13284 -0.00031 -0.00433 0.00796 0.00364 -3.12919 D24 -0.00313 0.00070 0.00591 0.00008 0.00599 0.00286 D25 -3.13560 -0.00018 -0.00215 0.00152 -0.00063 -3.13624 D26 -0.00814 0.00077 0.00851 -0.00337 0.00515 -0.00299 D27 3.13580 0.00029 0.00280 0.00252 0.00535 3.14115 D28 0.00709 -0.00093 -0.00914 0.00203 -0.00710 -0.00001 D29 3.13937 -0.00003 -0.00090 0.00056 -0.00034 3.13903 D30 -0.90290 -0.00021 -0.01372 -0.00355 -0.01728 -0.92018 D31 1.28021 0.00006 -0.01022 0.00211 -0.00811 1.27210 D32 -2.96220 -0.00000 -0.00991 0.00017 -0.00974 -2.97194 D33 -2.96663 -0.00048 -0.01689 -0.00485 -0.02174 -2.98837 D34 -0.78353 -0.00021 -0.01339 0.00082 -0.01257 -0.79610 D35 1.25725 -0.00027 -0.01308 -0.00112 -0.01420 1.24305 D36 1.18177 0.00002 -0.01144 -0.00118 -0.01262 1.16915 D37 -2.91831 0.00029 -0.00794 0.00449 -0.00345 -2.92176 D38 -0.87753 0.00023 -0.00763 0.00255 -0.00508 -0.88261 D39 1.16183 -0.00022 -0.01495 -0.00078 -0.01573 1.14610 D40 -0.92149 -0.00023 -0.01812 -0.00352 -0.02165 -0.94314 D41 -3.01747 -0.00024 -0.01765 -0.00322 -0.02087 -3.03834 D42 -3.07626 -0.00004 -0.01247 0.00034 -0.01213 -3.08840 D43 1.12359 -0.00005 -0.01564 -0.00240 -0.01804 1.10555 D44 -0.97238 -0.00006 -0.01516 -0.00210 -0.01727 -0.98965 D45 -0.96162 -0.00004 -0.01405 -0.00038 -0.01443 -0.97605 D46 -3.04495 -0.00005 -0.01722 -0.00312 -0.02034 -3.06529 D47 1.14226 -0.00006 -0.01675 -0.00283 -0.01957 1.12269 D48 -3.10383 0.00025 -0.00054 0.00126 0.00072 -3.10310 D49 0.04951 0.00018 -0.00239 -0.00349 -0.00588 0.04363 D50 1.13062 -0.00021 -0.00440 -0.00116 -0.00556 1.12506 D51 -1.99923 -0.00027 -0.00624 -0.00592 -0.01217 -2.01140 D52 -0.99629 0.00033 0.00046 0.00091 0.00137 -0.99492 D53 2.15705 0.00027 -0.00139 -0.00385 -0.00524 2.15181 D54 1.14971 -0.00002 -0.01211 -0.00348 -0.01559 1.13413 D55 -0.95861 -0.00009 -0.01306 -0.00368 -0.01674 -0.97535 D56 -3.04108 -0.00004 -0.01239 -0.00294 -0.01532 -3.05640 D57 -1.06727 0.00000 -0.01484 -0.00808 -0.02293 -1.09020 D58 3.10759 -0.00007 -0.01579 -0.00828 -0.02408 3.08352 D59 1.02512 -0.00002 -0.01512 -0.00754 -0.02266 1.00246 D60 -3.09881 -0.00000 -0.01325 -0.00464 -0.01789 -3.11669 D61 1.07606 -0.00007 -0.01420 -0.00484 -0.01904 1.05702 D62 -1.00641 -0.00003 -0.01353 -0.00410 -0.01762 -1.02404 D63 1.92088 -0.00025 0.00382 -0.01036 -0.00655 1.91433 D64 -1.25939 -0.00010 0.00243 -0.01842 -0.01599 -1.27538 D65 -2.16421 0.00003 0.00703 -0.00508 0.00195 -2.16226 D66 0.93871 0.00018 0.00564 -0.01313 -0.00748 0.93122 D67 -0.11376 -0.00019 0.00310 -0.00975 -0.00665 -0.12042 D68 2.98916 -0.00003 0.00171 -0.01780 -0.01609 2.97307 D69 0.00531 0.00010 0.00091 -0.00433 -0.00341 0.00191 D70 -3.13392 -0.00004 -0.00134 -0.00468 -0.00601 -3.13993 D71 3.13569 0.00016 0.00268 0.00023 0.00291 3.13860 D72 -0.00355 0.00002 0.00043 -0.00012 0.00031 -0.00323 D73 3.13428 0.00001 0.00116 0.00368 0.00485 3.13913 D74 -0.00083 0.00010 0.00291 0.00487 0.00780 0.00696 D75 0.00362 -0.00004 -0.00057 -0.00073 -0.00129 0.00232 D76 -3.13149 0.00004 0.00118 0.00047 0.00165 -3.12984 D77 -3.13856 -0.00011 -0.00177 0.00030 -0.00147 -3.14004 D78 0.00384 -0.00010 -0.00185 -0.00039 -0.00224 0.00161 D79 0.00073 0.00002 0.00042 0.00064 0.00106 0.00179 D80 -3.14005 0.00003 0.00034 -0.00005 0.00029 -3.13975 D81 -0.00095 0.00001 -0.00015 0.00100 0.00085 -0.00009 D82 -3.14132 0.00004 0.00079 0.00036 0.00115 -3.14017 D83 3.13404 -0.00007 -0.00187 -0.00019 -0.00205 3.13199 D84 -0.00634 -0.00004 -0.00092 -0.00084 -0.00175 -0.00809 D85 0.00629 -0.00053 -0.00532 0.00227 -0.00305 0.00324 D86 3.11599 -0.00013 0.00950 0.01081 0.02032 3.13631 D87 -3.12953 -0.00024 -0.00452 -0.00262 -0.00714 -3.13667 D88 -0.01983 0.00016 0.01029 0.00592 0.01623 -0.00359 D89 2.89897 0.00037 0.13599 -0.01086 0.12513 3.02411 D90 -0.24269 0.00031 0.13547 -0.00720 0.12827 -0.11443 D91 -0.24865 0.00007 0.13515 -0.00576 0.12940 -0.11925 D92 2.89287 0.00001 0.13463 -0.00210 0.13253 3.02540 D93 3.14126 0.00002 0.00027 0.00087 0.00113 -3.14079 D94 0.00225 -0.00006 -0.00119 -0.00035 -0.00154 0.00071 D95 -0.00116 0.00002 0.00034 0.00156 0.00190 0.00075 D96 -3.14017 -0.00006 -0.00111 0.00035 -0.00077 -3.14094 D97 -3.14113 -0.00004 -0.00040 -0.00166 -0.00206 3.13999 D98 -0.00215 0.00004 0.00107 -0.00044 0.00064 -0.00151 D99 -0.00074 -0.00006 -0.00134 -0.00103 -0.00237 -0.00310 D100 3.13825 0.00002 0.00013 0.00019 0.00033 3.13858 D101 3.12869 0.00006 0.00629 0.00407 0.01036 3.13904 D102 -0.02440 0.00003 0.01222 0.00550 0.01772 -0.00668 D103 -0.01283 0.00011 0.00680 0.00046 0.00726 -0.00557 D104 3.11727 0.00008 0.01274 0.00189 0.01463 3.13190 D105 -3.13127 -0.00002 -0.00457 -0.00527 -0.00985 -3.14112 D106 0.00297 0.00009 -0.00063 -0.00219 -0.00281 0.00016 D107 0.01025 -0.00007 -0.00508 -0.00173 -0.00681 0.00344 D108 -3.13869 0.00004 -0.00113 0.00135 0.00023 -3.13847 D109 0.00776 -0.00011 -0.00450 0.00088 -0.00362 0.00414 D110 3.14070 -0.00004 0.00040 0.00064 0.00104 -3.14145 D111 -3.12259 -0.00007 -0.01030 -0.00052 -0.01082 -3.13341 D112 0.01035 -0.00000 -0.00540 -0.00076 -0.00616 0.00420 D113 -0.00265 0.00003 0.00109 0.00165 0.00274 0.00009 D114 3.13795 0.00001 0.00170 0.00143 0.00312 3.14107 D115 -3.13678 -0.00009 -0.00292 -0.00149 -0.00441 -3.14119 D116 0.00381 -0.00010 -0.00232 -0.00171 -0.00402 -0.00021 D117 0.00011 0.00006 0.00037 -0.00098 -0.00060 -0.00049 D118 3.13786 0.00011 0.00209 0.00012 0.00221 3.14007 D119 -3.13287 0.00000 -0.00450 -0.00072 -0.00523 -3.13810 D120 0.00488 0.00005 -0.00278 0.00037 -0.00241 0.00247 D121 -0.00264 -0.00002 0.00132 -0.00028 0.00104 -0.00160 D122 -3.14038 -0.00007 -0.00041 -0.00138 -0.00178 3.14102 D123 3.13995 -0.00001 0.00071 -0.00006 0.00065 3.14060 D124 0.00221 -0.00005 -0.00101 -0.00116 -0.00217 0.00003 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.489819 0.001800 NO RMS Displacement 0.073004 0.001200 NO Predicted change in Energy=-2.562865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745904 -1.750202 2.513417 2 9 0 -3.557353 -1.180013 1.730062 3 9 0 -7.071212 -1.155678 -1.379977 4 8 0 -0.921751 0.325933 -1.311083 5 7 0 -2.141953 2.065176 0.746658 6 7 0 1.567522 -1.027707 0.190171 7 7 0 -1.857225 2.804197 -0.360199 8 7 0 -3.444410 3.825571 0.871181 9 7 0 8.704726 0.939297 -1.623012 10 6 0 -1.586705 -0.197958 -0.171111 11 6 0 -0.885588 -1.557015 0.193098 12 6 0 -1.445547 0.807849 1.004611 13 6 0 -3.074304 -0.458452 -0.488886 14 6 0 -0.811022 -2.504446 -1.017561 15 6 0 0.485004 -1.386117 0.809626 16 6 0 -3.983598 -0.931832 0.457825 17 6 0 -3.587912 -0.232273 -1.770489 18 6 0 2.668907 -0.986718 1.025986 19 6 0 -5.321580 -1.174511 0.195080 20 6 0 -4.924774 -0.460540 -2.089104 21 6 0 -3.087243 2.695155 1.466498 22 6 0 2.408087 -1.345145 2.325045 23 6 0 -5.764495 -0.927817 -1.093484 24 6 0 3.975997 -0.581683 0.478960 25 6 0 -2.664459 3.846479 -0.240409 26 6 0 5.093531 -0.388920 1.309946 27 6 0 4.124563 -0.375774 -0.902728 28 6 0 6.317858 -0.010966 0.783074 29 6 0 5.344708 0.005129 -1.441350 30 6 0 6.452815 0.189756 -0.600709 31 6 0 7.711646 0.581102 -1.149024 32 1 0 -1.512256 -2.028287 0.952169 33 1 0 -0.388271 1.028942 1.151479 34 1 0 -1.851708 0.400009 1.927558 35 1 0 -0.173628 -2.089920 -1.797643 36 1 0 -1.805165 -2.679372 -1.432343 37 1 0 -0.398392 -3.465973 -0.705582 38 1 0 -1.123801 1.277526 -1.369799 39 1 0 -2.915481 0.124322 -2.538348 40 1 0 -5.984799 -1.540392 0.967384 41 1 0 -5.304457 -0.281182 -3.086569 42 1 0 -3.478147 2.304316 2.392843 43 1 0 3.080625 -1.401541 3.165114 44 1 0 -2.688915 4.636143 -0.975704 45 1 0 5.013441 -0.529867 2.380558 46 1 0 3.270545 -0.518425 -1.550866 47 1 0 7.168571 0.133154 1.436985 48 1 0 5.443304 0.159485 -2.508567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.410984 0.000000 3 F 8.753244 4.692562 0.000000 4 O 4.660280 4.296840 6.325803 0.000000 5 N 5.100810 3.674465 6.260517 2.957728 0.000000 6 N 2.567982 5.353392 8.781200 3.206647 4.861667 7 N 5.981346 4.809736 6.626177 2.814442 1.361013 8 N 7.165537 5.079991 6.560050 4.834620 2.193375 9 N 9.364096 12.887713 15.916287 9.651040 11.159452 10 C 3.880363 2.909010 5.697227 1.419916 2.504470 11 C 2.843056 3.105272 6.395121 2.410262 3.873648 12 C 3.690877 2.989582 6.417929 2.422611 1.460271 13 C 5.027567 2.382796 4.153967 2.434082 2.960497 14 C 3.932010 4.104374 6.414086 2.847712 5.075952 15 C 1.761684 4.150943 7.870442 3.067162 4.337775 16 C 5.221434 1.364502 3.600136 3.753121 3.529467 17 C 6.279961 3.626706 3.624714 2.762438 3.702040 18 C 2.548196 6.268923 10.034297 4.480822 5.704073 19 C 6.520772 2.338525 2.354224 4.886548 4.572727 20 C 7.416402 4.119892 2.365010 4.153077 4.707959 21 C 5.962403 3.912467 6.229233 4.244705 1.344848 22 C 1.721165 5.997312 10.179401 5.205935 5.901226 23 C 7.488080 3.592700 1.357022 5.007136 5.046478 24 C 3.992237 7.659935 11.217216 5.293010 6.671344 25 C 7.108936 5.472261 6.763110 4.071562 2.102464 26 C 4.712038 8.697133 12.482171 6.600336 7.661078 27 C 4.997443 8.160282 11.233049 5.111206 6.924444 28 C 6.088161 9.989157 13.610891 7.543934 8.710918 29 C 6.314299 9.524132 12.470217 6.276017 8.067296 30 C 6.784545 10.368810 13.613110 7.409953 8.899586 31 C 8.207924 11.763545 14.886324 8.638687 10.143446 32 H 2.759368 2.346723 6.091169 3.318638 4.146708 33 H 3.296191 3.906062 7.472786 2.615919 2.076791 34 H 3.422605 2.333388 6.372062 3.370326 2.061927 35 H 4.421107 4.972145 6.973085 2.575418 5.254769 36 H 4.789607 3.913955 5.482302 3.134802 5.231845 37 H 3.822988 4.597500 7.093574 3.875447 5.978513 38 H 5.267096 4.644439 6.425907 0.974577 2.477179 39 H 6.514592 4.509170 4.500036 2.349848 3.893138 40 H 6.909168 2.569834 2.615033 5.857392 5.274117 41 H 8.374051 5.201943 2.607418 4.767499 5.495494 42 H 5.856301 3.547690 6.254266 4.916119 2.133665 43 H 2.448917 6.794939 11.125560 6.248161 6.718807 44 H 8.047195 6.473255 7.274143 4.670466 3.142542 45 H 4.440579 8.619996 12.671705 7.041812 7.784827 46 H 4.940595 7.604102 10.362781 4.283198 6.422518 47 H 6.779114 10.809983 14.572844 8.546482 9.533893 48 H 7.136721 10.038528 12.633941 6.478857 8.471379 6 7 8 9 10 6 N 0.000000 7 N 5.168683 0.000000 8 N 7.009817 2.253587 0.000000 9 N 7.622100 10.799415 12.733934 0.000000 10 C 3.281487 3.020243 4.552606 10.455378 0.000000 11 C 2.509567 4.502265 5.998300 10.074917 1.572021 12 C 3.620934 2.453078 3.622141 10.485691 1.553672 13 C 4.725645 3.484641 4.509946 11.915767 1.543304 14 C 3.049073 5.450538 7.111343 10.137820 2.576442 15 C 1.297702 4.940978 6.527310 8.881954 2.581772 16 C 5.558396 4.375905 4.805671 12.993251 2.584420 17 C 5.572737 3.768866 4.844080 12.349222 2.562033 18 C 1.383227 6.064521 7.781692 6.867156 4.490592 19 C 6.890668 5.304735 5.383466 14.300731 3.877762 20 C 6.904106 4.801821 5.415304 13.709123 3.858802 21 C 6.095535 2.204917 1.326579 12.315788 3.647393 22 C 2.316249 6.528436 7.943661 7.775184 4.848217 23 C 7.444207 5.452742 5.642465 14.598797 4.340206 24 C 2.466391 6.796679 8.639453 5.393750 5.613688 25 C 6.469370 1.323755 1.358083 11.816162 4.186147 26 C 3.754289 7.829329 9.531573 4.838091 6.845112 27 C 2.856204 6.796200 8.836707 4.819348 5.760683 28 C 4.893975 8.721480 10.489455 3.519856 7.964142 29 C 4.242139 7.802019 9.858609 3.492190 7.049769 30 C 5.096449 8.714925 10.646157 2.584186 8.060320 31 C 6.490914 9.855338 11.792598 1.157228 9.382035 32 H 3.326685 5.019384 6.165017 10.946452 2.148814 33 H 2.996505 2.755817 4.152070 9.507283 2.165819 34 H 4.092434 3.318732 3.922640 11.150590 2.198226 35 H 2.848035 5.371511 7.267302 9.382527 2.867389 36 H 4.090913 5.587641 7.092787 11.117055 2.792104 37 H 3.257658 6.446900 8.057979 10.154548 3.518192 38 H 3.871798 1.971783 4.110931 9.837604 1.956575 39 H 5.373016 3.611920 5.060029 11.684658 2.733738 40 H 7.609498 6.137980 5.937710 15.120885 4.737249 41 H 7.649733 5.369922 5.999082 14.138202 4.725304 42 H 6.435287 3.233653 2.151932 12.900107 4.051269 43 H 3.358500 7.382305 8.669539 7.748302 5.861995 44 H 7.180230 2.103944 2.153783 11.995863 5.023024 45 H 4.113393 8.113802 9.632409 5.640266 7.084004 46 H 2.488144 6.225073 8.356268 5.626765 5.059575 47 H 5.854390 9.582762 11.251197 3.517559 8.907888 48 H 4.869732 8.056532 10.190894 3.468312 7.417041 11 12 13 14 15 11 C 0.000000 12 C 2.562166 0.000000 13 C 2.542129 2.546940 0.000000 14 C 1.539116 3.932315 3.096455 0.000000 15 C 1.512559 2.928913 3.900688 2.503788 0.000000 16 C 3.171530 3.125248 1.395409 3.836029 4.505390 17 C 3.593489 3.656879 1.399091 3.666168 4.957518 18 C 3.695048 4.488837 5.963084 4.311553 2.230643 19 C 4.452453 4.428174 2.455768 4.856373 5.842847 20 C 4.767151 4.825444 2.446414 4.716854 6.206853 21 C 4.954774 2.543704 3.710651 6.195771 5.463443 22 C 3.929172 4.607540 6.225837 4.783269 2.448760 23 C 5.084773 5.105669 2.796957 5.198886 6.548900 24 C 4.966689 5.621409 7.117489 5.371419 3.597706 25 C 5.705266 3.502727 4.331529 6.661340 6.196915 26 C 6.193680 6.654700 8.363861 6.690029 4.741651 27 C 5.262868 6.005416 7.211226 5.376284 4.147209 28 C 7.391075 7.809609 9.488458 7.764062 5.992824 29 C 6.627843 7.261862 8.485391 6.661124 5.533460 30 C 7.585084 8.083515 9.549800 7.758596 6.331445 31 C 8.960205 9.409768 10.856020 9.064974 7.741487 32 H 1.091328 2.837405 2.642161 2.144363 2.102794 33 H 2.802320 1.090084 3.481079 4.167527 2.590750 34 H 2.787774 1.087718 2.840932 4.265279 3.146465 35 H 2.180349 4.226994 3.576095 1.089326 2.779746 36 H 2.178844 4.269518 2.726410 1.091313 3.455981 37 H 2.165434 4.720895 4.031457 1.091846 2.720670 38 H 3.245615 2.441709 2.755738 3.811196 3.799098 39 H 3.795808 3.896213 2.136620 3.694857 5.005363 40 H 5.157688 5.110816 3.429620 5.624711 6.473564 41 H 5.648926 5.728432 3.428260 5.423528 7.065343 42 H 5.144912 2.880636 4.012522 6.470595 5.642024 43 H 4.958619 5.480457 7.219715 5.818598 3.505112 44 H 6.555402 4.485916 5.132292 7.383512 7.037669 45 H 6.374838 6.738044 8.581983 7.026418 4.869059 46 H 4.625313 5.525485 6.433390 4.570326 3.752872 47 H 8.323064 8.651311 10.439131 8.755320 6.882720 48 H 7.092266 7.760094 8.775568 6.959613 6.163119 16 17 18 19 20 16 C 0.000000 17 C 2.368825 0.000000 18 C 6.676949 6.894726 0.000000 19 C 1.384963 2.785117 8.035767 0.000000 20 C 2.755863 1.393134 8.224636 2.425841 0.000000 21 C 3.869872 4.393016 6.847153 4.645759 5.096787 22 C 6.671655 7.346012 1.372608 8.019578 8.604540 23 C 2.361815 2.383197 8.695855 1.384713 1.383740 24 C 7.967321 7.899039 1.473694 9.320781 9.264629 25 C 5.005988 4.453103 7.308101 5.697392 5.203567 26 C 9.133189 9.213093 2.513324 10.504029 10.579467 27 C 8.240302 7.762465 2.492413 9.543206 9.127167 28 C 10.347647 10.232006 3.784962 11.712220 11.612421 29 C 9.565671 8.941834 3.772455 10.855374 10.300422 30 C 10.549748 10.117445 4.283478 11.879852 11.492943 31 C 11.901667 11.345828 5.711212 13.219447 12.714082 32 H 2.748476 3.866119 4.309575 3.976565 4.832438 33 H 4.153573 4.512899 3.664010 5.487025 5.770597 34 H 2.911850 4.133973 4.813710 4.185762 5.130093 35 H 4.576481 3.887020 4.155712 5.595563 5.031224 36 H 3.372270 3.046444 5.378269 4.156716 3.884136 37 H 4.541926 4.665177 4.307361 5.504523 5.606683 38 H 4.049681 2.917514 5.025059 5.107121 4.240952 39 H 3.351625 1.081172 6.717461 3.866252 2.140360 40 H 2.152859 3.866806 8.671599 1.081750 3.410550 41 H 3.838065 2.163559 8.999190 3.401110 1.082250 42 H 3.804265 4.876439 7.105313 4.508951 5.461228 43 H 7.579795 8.378350 2.217535 8.914578 9.621783 44 H 5.893519 5.014116 8.020572 6.485781 5.675818 45 H 9.208973 9.555262 2.745982 10.583220 10.897285 46 H 7.538457 6.867936 2.687272 8.792234 8.213179 47 H 11.245613 11.230465 4.655105 12.619674 12.610899 48 H 9.942683 9.069790 4.637253 11.179086 10.395067 21 22 23 24 25 21 C 0.000000 22 C 6.874575 0.000000 23 C 5.181420 8.868574 0.000000 24 C 7.848710 2.539537 9.872668 0.000000 25 C 2.101862 7.698393 5.756028 8.013848 0.000000 26 C 8.744204 3.025955 11.133895 1.405909 8.973774 27 C 8.188649 3.782128 9.906291 1.404824 8.022276 28 C 9.810509 4.409537 12.261539 2.429510 9.829010 29 C 9.316094 4.963135 11.153734 2.430084 8.963537 30 C 10.077851 5.222622 12.278211 2.809881 9.829859 31 C 11.310445 6.626260 13.560468 4.237626 10.915669 32 H 5.005599 4.209580 4.845334 5.695393 6.104317 33 H 3.187468 3.851386 6.145937 4.700344 3.880322 34 H 2.647039 4.620543 5.118566 6.084759 4.151963 35 H 6.483881 4.921027 5.753617 4.967604 6.623447 36 H 6.239595 5.800830 4.342702 6.440125 6.689232 37 H 7.064513 4.643161 5.948761 5.371922 7.669642 38 H 3.729526 5.744956 5.145477 5.734327 3.201355 39 H 4.762087 7.358826 3.363258 7.556127 4.381551 40 H 5.156045 8.504229 2.161240 10.018739 6.442189 41 H 5.874099 9.481610 2.145265 9.946362 5.666375 42 H 1.078737 6.926104 5.275277 8.219258 3.158222 43 H 7.596763 1.077591 9.828337 2.947759 8.493838 44 H 3.144909 8.523508 6.358516 8.588527 1.079271 45 H 8.766833 2.730499 11.330986 2.166807 9.218027 46 H 7.736475 4.055858 9.055868 2.149850 7.482911 47 H 10.571019 5.063222 13.220935 3.409007 10.643820 48 H 9.746845 5.902564 11.348984 3.409932 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.415574 0.000000 28 C 1.385431 2.790262 0.000000 29 C 2.790697 1.387067 2.428033 0.000000 30 C 2.415185 2.414912 1.404763 1.403091 0.000000 31 C 3.720484 3.720677 2.454831 2.453486 1.427745 32 H 6.815567 6.159964 8.087574 7.541993 8.412698 33 H 5.664416 5.153510 6.796271 6.374794 7.111600 34 H 7.017136 6.657940 8.259573 7.955744 8.683400 35 H 6.347715 4.713132 7.288453 5.913392 7.109101 36 H 7.769062 6.383473 8.832438 7.637232 8.781671 37 H 6.609980 5.481361 7.698129 6.750785 7.766234 38 H 6.972324 5.522398 7.853239 6.592854 7.692844 39 H 8.900397 7.244830 9.813496 8.333567 9.566802 40 H 11.143278 10.346635 12.398730 11.685391 12.654903 41 H 11.289779 9.679076 12.252566 10.779305 12.026417 42 H 9.049854 8.708896 10.193802 9.890908 10.585685 43 H 2.918706 4.323117 4.252939 5.322058 5.299558 44 H 9.541589 8.458612 10.286442 9.284514 10.172620 45 H 1.082817 3.404970 2.126668 3.873363 3.387862 46 H 3.394745 1.081563 3.871810 2.142021 3.395756 47 H 2.143476 3.872886 1.082627 3.409938 2.160488 48 H 3.873516 2.145763 3.410103 1.082820 2.158692 31 32 33 34 35 31 C 0.000000 32 H 9.813474 0.000000 33 H 8.432172 3.263390 0.000000 34 H 10.047680 2.638794 1.771864 0.000000 35 H 8.350605 3.058952 4.297755 4.784644 0.000000 36 H 10.063828 2.489097 4.736593 4.557816 1.772797 37 H 9.074589 2.460848 4.863439 4.898099 1.771055 38 H 8.865600 4.058427 2.638113 3.488903 3.524993 39 H 10.727288 4.334337 4.562888 4.599123 3.601288 40 H 14.020432 4.499102 6.160884 4.665783 6.458875 41 H 13.187742 5.809007 6.621658 6.125926 5.590909 42 H 11.862788 4.971088 3.565795 2.547191 6.912983 43 H 6.632422 5.136583 4.689906 5.394908 5.974361 44 H 11.164455 7.036749 4.778050 5.203333 7.227875 45 H 4.579576 6.846187 5.754912 6.942633 6.840820 46 H 4.592800 5.605359 4.804575 6.259427 3.793788 47 H 2.680118 8.958996 7.615104 9.037549 8.325428 48 H 2.677964 8.071111 6.939680 8.541326 6.092221 36 37 38 39 40 36 H 0.000000 37 H 1.768031 0.000000 38 H 4.015620 4.844397 0.000000 39 H 3.211970 4.752367 2.430124 0.000000 40 H 4.952303 6.141223 6.085425 4.947943 0.000000 41 H 4.553330 6.315177 4.780664 2.484388 4.299187 42 H 6.501389 7.237497 4.555735 5.420849 4.805936 43 H 6.829378 5.598904 6.739439 8.414929 9.329052 44 H 7.382837 8.423998 3.726285 4.780138 7.265537 45 H 8.102590 6.887156 7.416036 9.353684 11.134609 46 H 5.517841 4.781594 4.750631 6.297235 9.646108 47 H 9.832155 8.648886 8.828989 10.839348 13.267721 48 H 7.858604 7.107750 6.758230 8.358912 12.065378 41 42 43 44 45 41 H 0.000000 42 H 6.328046 0.000000 43 H 10.518951 7.572798 0.000000 44 H 5.956249 4.172219 9.321351 0.000000 45 H 11.679484 8.952084 2.260779 9.862983 0.000000 46 H 8.714661 8.310568 4.801711 7.900351 4.300455 47 H 13.274435 10.907805 4.696064 11.102612 2.444281 48 H 10.772308 10.402711 6.341113 9.408672 4.956161 46 47 48 46 H 0.000000 47 H 4.954433 0.000000 48 H 2.469339 4.306346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704422 0.0614789 0.0587422 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.1175136146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.78D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.001693 0.006870 -0.003546 Rot= 0.999996 0.002681 0.000054 -0.000437 Ang= 0.31 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3554 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3320 2895. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82515043 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000313670 0.000791432 0.000355640 2 9 -0.000360694 -0.000113900 0.000214322 3 9 -0.000037191 -0.000038125 -0.000025166 4 8 -0.000291509 -0.000450727 0.000223615 5 7 0.000295888 0.000406032 -0.000097199 6 7 -0.000280782 0.000583019 0.000159089 7 7 0.000583942 0.000109917 -0.000331496 8 7 0.000625191 0.000316040 0.000563371 9 7 0.000821916 -0.001725771 0.001146879 10 6 0.000075770 0.000206778 -0.000329818 11 6 0.000048576 -0.000430478 0.000157703 12 6 0.000035261 0.000262463 0.000089041 13 6 0.000012299 0.000078797 -0.000119213 14 6 0.000105502 0.000206352 -0.000162018 15 6 0.000196222 -0.001066842 -0.000593780 16 6 -0.000100798 -0.000031435 -0.000100419 17 6 0.000025211 -0.000146139 0.000022221 18 6 -0.000114898 0.000394006 0.000057568 19 6 -0.000006235 -0.000070852 -0.000000420 20 6 0.000092059 0.000042899 0.000073351 21 6 -0.000940297 -0.000292183 -0.000299518 22 6 -0.000157079 -0.000308205 -0.000061710 23 6 -0.000060803 0.000037741 -0.000016796 24 6 0.000095959 0.000133091 0.000102965 25 6 -0.000525567 -0.000617521 -0.000116113 26 6 -0.000133917 -0.000228047 0.000016380 27 6 -0.000006271 0.000216476 0.000195677 28 6 -0.000218967 -0.000133347 -0.000374487 29 6 0.000216785 -0.000173224 -0.000005074 30 6 0.000830078 -0.001470333 0.001350180 31 6 -0.001555223 0.003326473 -0.002363993 32 1 0.000048889 0.000194519 -0.000064860 33 1 0.000124460 0.000086496 -0.000123435 34 1 0.000106941 0.000035487 -0.000107813 35 1 -0.000021194 0.000029663 0.000119812 36 1 -0.000073309 -0.000010183 -0.000000087 37 1 0.000033761 -0.000041690 -0.000007547 38 1 0.000214935 0.000085836 0.000415459 39 1 0.000092423 0.000007986 -0.000003737 40 1 -0.000012427 0.000013587 -0.000014913 41 1 -0.000064459 -0.000026229 0.000038468 42 1 -0.000008667 -0.000006132 0.000152974 43 1 0.000464706 -0.000349216 0.000134166 44 1 0.000032097 0.000025463 0.000020620 45 1 -0.000240894 0.000080003 -0.000205638 46 1 0.000082894 0.000080673 0.000015455 47 1 0.000137421 0.000026514 -0.000099981 48 1 0.000125664 -0.000047163 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326473 RMS 0.000511300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003023368 RMS 0.000327124 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 DE= -6.27D-05 DEPred=-2.56D-04 R= 2.45D-01 Trust test= 2.45D-01 RLast= 2.96D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 ITU= 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00005 0.00027 0.00158 0.00277 0.00545 Eigenvalues --- 0.00718 0.00840 0.01066 0.01260 0.01489 Eigenvalues --- 0.01572 0.01688 0.01755 0.01919 0.02049 Eigenvalues --- 0.02058 0.02103 0.02109 0.02121 0.02147 Eigenvalues --- 0.02153 0.02163 0.02179 0.02184 0.02225 Eigenvalues --- 0.02230 0.02254 0.02267 0.02280 0.02286 Eigenvalues --- 0.02355 0.02389 0.02470 0.02798 0.03352 Eigenvalues --- 0.03697 0.04557 0.04884 0.05033 0.05253 Eigenvalues --- 0.05462 0.05613 0.05796 0.05977 0.06491 Eigenvalues --- 0.07224 0.08194 0.08431 0.09081 0.10914 Eigenvalues --- 0.11797 0.13590 0.14863 0.15259 0.15833 Eigenvalues --- 0.15948 0.15986 0.16001 0.16009 0.16010 Eigenvalues --- 0.16034 0.16052 0.16116 0.16754 0.17515 Eigenvalues --- 0.17712 0.18043 0.18583 0.19435 0.21182 Eigenvalues --- 0.22166 0.22267 0.22553 0.23106 0.23572 Eigenvalues --- 0.24041 0.24068 0.24502 0.24864 0.24998 Eigenvalues --- 0.25040 0.25240 0.25582 0.26015 0.26709 Eigenvalues --- 0.27386 0.28496 0.28756 0.30157 0.30812 Eigenvalues --- 0.31226 0.32252 0.32821 0.34307 0.34471 Eigenvalues --- 0.34616 0.34766 0.34863 0.34987 0.35302 Eigenvalues --- 0.35468 0.35604 0.35637 0.35698 0.35737 Eigenvalues --- 0.35789 0.35951 0.36062 0.36243 0.36818 Eigenvalues --- 0.38051 0.39369 0.40512 0.41853 0.42270 Eigenvalues --- 0.42797 0.42890 0.43959 0.44560 0.44588 Eigenvalues --- 0.44846 0.45902 0.46598 0.47350 0.47551 Eigenvalues --- 0.47886 0.48106 0.48511 0.49531 0.50061 Eigenvalues --- 0.51118 0.51808 0.54573 0.57247 0.60813 Eigenvalues --- 0.63561 1.04509 1.36742 Eigenvalue 1 is 5.45D-05 Eigenvector: D92 D91 D90 D89 D14 1 -0.49808 -0.49077 -0.47701 -0.46969 0.06808 D7 D15 D102 D6 D13 1 -0.06162 0.05936 -0.05540 -0.05479 0.05451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 RFO step: Lambda=-3.55306552D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25716 0.26787 0.47496 Iteration 1 RMS(Cart)= 0.01078841 RMS(Int)= 0.00013196 Iteration 2 RMS(Cart)= 0.00016069 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32910 0.00020 0.00095 0.00000 0.00096 3.33006 R2 3.25253 0.00026 0.00190 0.00000 0.00190 3.25443 R3 2.57853 0.00011 0.00028 0.00000 0.00028 2.57882 R4 2.56440 0.00005 -0.00066 0.00000 -0.00066 2.56374 R5 2.68325 -0.00068 -0.00124 0.00000 -0.00124 2.68201 R6 1.84168 0.00001 0.00004 0.00000 0.00004 1.84173 R7 2.57194 0.00011 0.00101 0.00000 0.00101 2.57295 R8 2.75951 -0.00006 -0.00150 0.00000 -0.00150 2.75802 R9 2.54140 0.00026 0.00071 0.00000 0.00071 2.54211 R10 2.45230 -0.00009 -0.00089 0.00000 -0.00088 2.45142 R11 2.61392 -0.00000 -0.00056 0.00000 -0.00056 2.61336 R12 2.50154 0.00004 0.00045 0.00000 0.00045 2.50198 R13 2.50687 -0.00029 -0.00096 0.00000 -0.00096 2.50591 R14 2.56641 0.00012 -0.00089 0.00000 -0.00089 2.56551 R15 2.18684 -0.00030 -0.00059 0.00000 -0.00059 2.18625 R16 2.97069 -0.00005 0.00173 0.00000 0.00173 2.97242 R17 2.93601 0.00005 0.00023 0.00000 0.00023 2.93624 R18 2.91642 0.00043 0.00198 0.00000 0.00198 2.91840 R19 2.90851 -0.00007 0.00035 0.00000 0.00035 2.90886 R20 2.85832 -0.00010 0.00023 0.00000 0.00023 2.85855 R21 2.06231 -0.00016 -0.00000 0.00000 -0.00000 2.06231 R22 2.05996 0.00012 0.00013 0.00000 0.00013 2.06009 R23 2.05549 -0.00014 -0.00020 0.00000 -0.00020 2.05529 R24 2.63694 0.00058 0.00113 0.00000 0.00113 2.63807 R25 2.64390 -0.00004 -0.00054 0.00000 -0.00054 2.64336 R26 2.05853 -0.00009 -0.00048 0.00000 -0.00048 2.05804 R27 2.06228 0.00007 0.00002 0.00000 0.00002 2.06230 R28 2.06329 0.00005 -0.00001 0.00000 -0.00001 2.06328 R29 2.61720 0.00009 -0.00016 0.00000 -0.00016 2.61704 R30 2.63264 -0.00001 0.00016 0.00000 0.00016 2.63280 R31 2.04312 0.00006 0.00019 0.00000 0.00019 2.04331 R32 2.59385 0.00021 0.00028 0.00000 0.00028 2.59413 R33 2.78488 0.00024 0.00089 0.00000 0.00089 2.78577 R34 2.61673 -0.00008 0.00044 0.00000 0.00044 2.61717 R35 2.04421 -0.00001 -0.00001 0.00000 -0.00001 2.04420 R36 2.61489 -0.00011 -0.00048 0.00000 -0.00048 2.61441 R37 2.04516 -0.00002 0.00004 0.00000 0.00004 2.04520 R38 2.03852 0.00014 0.00036 0.00000 0.00036 2.03888 R39 2.03635 0.00041 0.00049 0.00000 0.00049 2.03684 R40 2.65678 -0.00035 -0.00074 0.00000 -0.00074 2.65604 R41 2.65473 -0.00001 0.00015 0.00000 0.00015 2.65489 R42 2.03953 0.00000 0.00008 0.00000 0.00008 2.03960 R43 2.61809 0.00027 -0.00026 0.00000 -0.00026 2.61783 R44 2.04623 -0.00020 0.00013 0.00000 0.00013 2.04635 R45 2.62118 0.00012 0.00001 0.00000 0.00001 2.62118 R46 2.04386 -0.00009 -0.00036 0.00000 -0.00036 2.04349 R47 2.65462 -0.00025 -0.00017 0.00000 -0.00017 2.65445 R48 2.04587 0.00003 0.00033 0.00000 0.00033 2.04620 R49 2.65146 -0.00026 -0.00070 0.00000 -0.00070 2.65076 R50 2.04623 0.00000 0.00036 0.00000 0.00036 2.04659 R51 2.69805 0.00028 0.00054 0.00000 0.00054 2.69859 A1 1.55933 -0.00003 -0.00050 0.00000 -0.00049 1.55884 A2 1.88761 -0.00040 0.00039 0.00000 0.00039 1.88799 A3 2.10763 -0.00002 -0.00142 0.00000 -0.00142 2.10621 A4 1.90497 0.00031 0.00022 0.00000 0.00022 1.90520 A5 2.27051 -0.00029 0.00123 0.00000 0.00123 2.27174 A6 1.96488 0.00012 0.00108 0.00000 0.00109 1.96596 A7 1.79914 -0.00044 -0.00065 0.00000 -0.00065 1.79849 A8 1.79857 0.00000 0.00109 0.00000 0.00110 1.79966 A9 1.87142 -0.00017 -0.00075 0.00000 -0.00075 1.87067 A10 1.90301 -0.00025 -0.00105 0.00000 -0.00105 1.90196 A11 1.92663 0.00000 -0.00062 0.00000 -0.00062 1.92601 A12 1.92179 0.00020 0.00084 0.00000 0.00084 1.92263 A13 1.90888 -0.00002 -0.00143 0.00000 -0.00143 1.90745 A14 1.93121 0.00023 0.00289 0.00000 0.00289 1.93410 A15 1.95147 -0.00016 -0.00153 0.00000 -0.00153 1.94994 A16 1.98329 -0.00005 -0.00071 0.00000 -0.00070 1.98258 A17 1.85290 0.00006 -0.00018 0.00000 -0.00018 1.85272 A18 1.92439 -0.00002 -0.00200 0.00000 -0.00200 1.92239 A19 1.88505 0.00010 0.00335 0.00000 0.00335 1.88840 A20 1.86044 0.00009 0.00157 0.00000 0.00157 1.86201 A21 1.96102 -0.00010 -0.00015 0.00000 -0.00014 1.96088 A22 1.88779 0.00001 -0.00017 0.00000 -0.00016 1.88763 A23 1.86989 0.00005 0.00127 0.00000 0.00127 1.87115 A24 1.89798 0.00003 -0.00305 0.00000 -0.00305 1.89493 A25 1.94491 -0.00001 0.00075 0.00000 0.00074 1.94565 A26 1.90064 0.00002 0.00144 0.00000 0.00144 1.90208 A27 2.14799 0.00107 0.00217 0.00000 0.00217 2.15016 A28 2.11201 -0.00083 -0.00214 0.00000 -0.00214 2.10987 A29 2.02317 -0.00025 -0.00005 0.00000 -0.00005 2.02312 A30 1.93627 -0.00013 -0.00283 0.00000 -0.00283 1.93344 A31 1.93211 -0.00001 0.00024 0.00000 0.00024 1.93235 A32 1.91309 0.00005 0.00004 0.00000 0.00004 1.91313 A33 1.89847 0.00007 0.00118 0.00000 0.00118 1.89966 A34 1.89505 0.00003 0.00111 0.00000 0.00111 1.89616 A35 1.88779 0.00000 0.00035 0.00000 0.00035 1.88814 A36 1.97708 -0.00000 -0.00010 0.00000 -0.00009 1.97699 A37 2.10024 0.00036 0.00138 0.00000 0.00137 2.10162 A38 2.20498 -0.00035 -0.00107 0.00000 -0.00107 2.20391 A39 2.08371 0.00057 0.00126 0.00000 0.00126 2.08497 A40 2.03398 -0.00051 -0.00080 0.00000 -0.00080 2.03318 A41 2.16550 -0.00005 -0.00046 0.00000 -0.00046 2.16504 A42 2.13564 0.00017 0.00009 0.00000 0.00009 2.13573 A43 2.06641 -0.00015 -0.00322 0.00000 -0.00322 2.06319 A44 2.08110 -0.00002 0.00314 0.00000 0.00314 2.08423 A45 1.99636 -0.00003 -0.00036 0.00000 -0.00036 1.99600 A46 2.08297 0.00003 -0.00045 0.00000 -0.00045 2.08253 A47 2.20385 0.00000 0.00080 0.00000 0.00080 2.20465 A48 2.04242 0.00011 0.00052 0.00000 0.00052 2.04293 A49 2.11311 -0.00003 0.00036 0.00000 0.00036 2.11347 A50 2.12765 -0.00007 -0.00087 0.00000 -0.00087 2.12678 A51 2.06362 0.00009 0.00042 0.00000 0.00042 2.06404 A52 2.11799 0.00004 0.00141 0.00000 0.00141 2.11940 A53 2.10158 -0.00012 -0.00184 0.00000 -0.00184 2.09975 A54 1.92646 -0.00017 -0.00069 0.00000 -0.00068 1.92578 A55 2.14675 0.00010 0.00107 0.00000 0.00107 2.14781 A56 2.20997 0.00007 -0.00039 0.00000 -0.00038 2.20959 A57 1.92681 -0.00005 -0.00004 0.00000 -0.00003 1.92678 A58 2.10028 0.00019 0.00116 0.00000 0.00118 2.10146 A59 2.25607 -0.00015 -0.00124 0.00000 -0.00123 2.25484 A60 2.06525 0.00004 0.00013 0.00000 0.00013 2.06537 A61 2.08191 0.00002 0.00039 0.00000 0.00039 2.08230 A62 2.13602 -0.00006 -0.00052 0.00000 -0.00052 2.13551 A63 2.12152 -0.00006 0.00014 0.00000 0.00014 2.12166 A64 2.09343 0.00027 -0.00004 0.00000 -0.00004 2.09339 A65 2.06823 -0.00021 -0.00010 0.00000 -0.00010 2.06814 A66 1.99562 0.00030 0.00002 0.00000 0.00002 1.99564 A67 2.12734 -0.00015 -0.00016 0.00000 -0.00016 2.12718 A68 2.16022 -0.00015 0.00013 0.00000 0.00014 2.16036 A69 2.11189 0.00006 0.00021 0.00000 0.00021 2.11210 A70 2.10338 -0.00027 0.00007 0.00000 0.00007 2.10345 A71 2.06790 0.00021 -0.00029 0.00000 -0.00028 2.06762 A72 2.11204 0.00012 -0.00063 0.00000 -0.00063 2.11141 A73 2.07894 -0.00000 -0.00114 0.00000 -0.00114 2.07780 A74 2.09221 -0.00011 0.00177 0.00000 0.00177 2.09398 A75 2.09266 0.00013 0.00040 0.00000 0.00040 2.09306 A76 2.09558 0.00009 0.00101 0.00000 0.00101 2.09659 A77 2.09494 -0.00022 -0.00141 0.00000 -0.00141 2.09353 A78 2.09232 0.00006 0.00104 0.00000 0.00104 2.09336 A79 2.09666 0.00008 -0.00001 0.00000 -0.00001 2.09665 A80 2.09420 -0.00015 -0.00103 0.00000 -0.00103 2.09318 A81 2.08922 -0.00016 -0.00093 0.00000 -0.00093 2.08829 A82 2.09691 0.00052 -0.00028 0.00000 -0.00028 2.09663 A83 2.09705 -0.00035 0.00120 0.00000 0.00120 2.09826 A84 3.17409 -0.00291 -0.02581 0.00000 -0.02581 3.14828 A85 3.09436 0.00302 0.04266 0.00000 0.04266 3.13702 D1 0.02229 -0.00054 -0.00453 0.00000 -0.00453 0.01776 D2 3.12169 -0.00034 0.00080 0.00000 0.00080 3.12249 D3 -0.01355 0.00047 0.00306 0.00000 0.00306 -0.01049 D4 3.13568 0.00040 0.00998 0.00000 0.00997 -3.13754 D5 -2.81046 0.00020 0.01845 0.00000 0.01845 -2.79201 D6 -0.73015 0.00021 0.01845 0.00000 0.01845 -0.71170 D7 1.39479 0.00033 0.02097 0.00000 0.02097 1.41575 D8 -3.13479 -0.00003 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0.00000 0.00175 -0.00124 D27 3.14115 0.00005 -0.00214 0.00000 -0.00213 3.13902 D28 -0.00001 -0.00042 -0.00071 0.00000 -0.00071 -0.00072 D29 3.13903 -0.00003 -0.00034 0.00000 -0.00034 3.13869 D30 -0.92018 -0.00003 0.00385 0.00000 0.00385 -0.91633 D31 1.27210 -0.00024 -0.00067 0.00000 -0.00067 1.27143 D32 -2.97194 -0.00011 0.00075 0.00000 0.00075 -2.97119 D33 -2.98837 0.00026 0.00509 0.00000 0.00509 -2.98328 D34 -0.79610 0.00006 0.00057 0.00000 0.00057 -0.79553 D35 1.24305 0.00019 0.00198 0.00000 0.00198 1.24504 D36 1.16915 -0.00014 0.00188 0.00000 0.00188 1.17103 D37 -2.92176 -0.00034 -0.00264 0.00000 -0.00264 -2.92440 D38 -0.88261 -0.00021 -0.00122 0.00000 -0.00122 -0.88383 D39 1.14610 0.00009 0.00190 0.00000 0.00189 1.14800 D40 -0.94314 0.00013 0.00421 0.00000 0.00422 -0.93892 D41 -3.03834 0.00009 0.00395 0.00000 0.00395 -3.03439 D42 -3.08840 -0.00014 0.00085 0.00000 0.00085 -3.08755 D43 1.10555 -0.00011 0.00316 0.00000 0.00317 1.10872 D44 -0.98965 -0.00015 0.00290 0.00000 0.00290 -0.98675 D45 -0.97605 0.00011 0.00152 0.00000 0.00151 -0.97454 D46 -3.06529 0.00014 0.00383 0.00000 0.00383 -3.06146 D47 1.12269 0.00011 0.00357 0.00000 0.00357 1.12626 D48 -3.10310 -0.00001 -0.00089 0.00000 -0.00089 -3.10399 D49 0.04363 0.00005 0.00280 0.00000 0.00281 0.04644 D50 1.12506 0.00021 0.00125 0.00000 0.00125 1.12631 D51 -2.01140 0.00027 0.00495 0.00000 0.00495 -2.00645 D52 -0.99492 -0.00018 -0.00072 0.00000 -0.00072 -0.99564 D53 2.15181 -0.00011 0.00298 0.00000 0.00298 2.15479 D54 1.13413 -0.00008 0.00365 0.00000 0.00365 1.13778 D55 -0.97535 -0.00007 0.00388 0.00000 0.00388 -0.97146 D56 -3.05640 -0.00010 0.00327 0.00000 0.00327 -3.05313 D57 -1.09020 0.00012 0.00731 0.00000 0.00731 -1.08288 D58 3.08352 0.00013 0.00754 0.00000 0.00755 3.09106 D59 1.00246 0.00010 0.00693 0.00000 0.00693 1.00939 D60 -3.11669 -0.00004 0.00461 0.00000 0.00461 -3.11208 D61 1.05702 -0.00003 0.00485 0.00000 0.00485 1.06187 D62 -1.02404 -0.00006 0.00424 0.00000 0.00423 -1.01980 D63 1.91433 0.00004 0.00736 0.00000 0.00736 1.92169 D64 -1.27538 0.00028 0.01347 0.00000 0.01347 -1.26190 D65 -2.16226 -0.00023 0.00315 0.00000 0.00315 -2.15911 D66 0.93122 0.00001 0.00926 0.00000 0.00926 0.94048 D67 -0.12042 -0.00007 0.00697 0.00000 0.00697 -0.11345 D68 2.97307 0.00018 0.01307 0.00000 0.01308 2.98614 D69 0.00191 0.00006 0.00313 0.00000 0.00312 0.00503 D70 -3.13993 0.00006 0.00358 0.00000 0.00358 -3.13634 D71 3.13860 -0.00000 -0.00041 0.00000 -0.00041 3.13819 D72 -0.00323 -0.00000 0.00005 0.00000 0.00005 -0.00318 D73 3.13913 -0.00003 -0.00284 0.00000 -0.00284 3.13629 D74 0.00696 -0.00003 -0.00389 0.00000 -0.00389 0.00307 D75 0.00232 0.00002 0.00059 0.00000 0.00059 0.00291 D76 -3.12984 0.00002 -0.00046 0.00000 -0.00046 -3.13030 D77 -3.14004 -0.00001 -0.00007 0.00000 -0.00007 -3.14011 D78 0.00161 -0.00000 0.00045 0.00000 0.00045 0.00206 D79 0.00179 -0.00001 -0.00051 0.00000 -0.00051 0.00128 D80 -3.13975 -0.00000 0.00001 0.00000 0.00001 -3.13975 D81 -0.00009 -0.00002 -0.00073 0.00000 -0.00073 -0.00083 D82 -3.14017 -0.00000 -0.00034 0.00000 -0.00033 -3.14051 D83 3.13199 -0.00003 0.00030 0.00000 0.00030 3.13229 D84 -0.00809 -0.00000 0.00070 0.00000 0.00069 -0.00739 D85 0.00324 -0.00034 -0.00121 0.00000 -0.00121 0.00202 D86 3.13631 -0.00026 -0.00888 0.00000 -0.00888 3.12743 D87 -3.13667 -0.00009 0.00234 0.00000 0.00235 -3.13432 D88 -0.00359 -0.00001 -0.00532 0.00000 -0.00532 -0.00892 D89 3.02411 0.00023 -0.00391 0.00000 -0.00391 3.02019 D90 -0.11443 0.00014 -0.00659 0.00000 -0.00659 -0.12101 D91 -0.11925 -0.00003 -0.00763 0.00000 -0.00763 -0.12688 D92 3.02540 -0.00011 -0.01030 0.00000 -0.01030 3.01510 D93 -3.14079 -0.00001 -0.00067 0.00000 -0.00067 -3.14146 D94 0.00071 0.00001 0.00036 0.00000 0.00037 0.00107 D95 0.00075 -0.00002 -0.00119 0.00000 -0.00119 -0.00044 D96 -3.14094 0.00000 -0.00016 0.00000 -0.00016 -3.14109 D97 3.13999 0.00003 0.00127 0.00000 0.00127 3.14126 D98 -0.00151 0.00001 0.00023 0.00000 0.00023 -0.00128 D99 -0.00310 0.00001 0.00088 0.00000 0.00088 -0.00222 D100 3.13858 -0.00001 -0.00016 0.00000 -0.00016 3.13842 D101 3.13904 -0.00008 -0.00358 0.00000 -0.00358 3.13547 D102 -0.00668 -0.00013 -0.00516 0.00000 -0.00516 -0.01184 D103 -0.00557 0.00001 -0.00094 0.00000 -0.00094 -0.00651 D104 3.13190 -0.00004 -0.00253 0.00000 -0.00252 3.12937 D105 -3.14112 0.00013 0.00433 0.00000 0.00433 -3.13680 D106 0.00016 0.00008 0.00168 0.00000 0.00168 0.00184 D107 0.00344 0.00004 0.00173 0.00000 0.00173 0.00517 D108 -3.13847 -0.00000 -0.00091 0.00000 -0.00092 -3.13938 D109 0.00414 -0.00001 -0.00026 0.00000 -0.00026 0.00388 D110 -3.14145 -0.00005 -0.00051 0.00000 -0.00051 3.14123 D111 -3.13341 0.00004 0.00129 0.00000 0.00130 -3.13211 D112 0.00420 0.00000 0.00104 0.00000 0.00104 0.00524 D113 0.00009 -0.00009 -0.00132 0.00000 -0.00132 -0.00123 D114 3.14107 -0.00003 -0.00121 0.00000 -0.00121 3.13986 D115 -3.14119 -0.00004 0.00136 0.00000 0.00136 -3.13984 D116 -0.00021 0.00002 0.00147 0.00000 0.00146 0.00126 D117 -0.00049 -0.00004 0.00069 0.00000 0.00069 0.00020 D118 3.14007 -0.00011 -0.00028 0.00000 -0.00028 3.13980 D119 -3.13810 -0.00000 0.00094 0.00000 0.00094 -3.13716 D120 0.00247 -0.00007 -0.00003 0.00000 -0.00003 0.00244 D121 -0.00160 0.00009 0.00009 0.00000 0.00009 -0.00151 D122 3.14102 0.00016 0.00106 0.00000 0.00106 -3.14111 D123 3.14060 0.00003 -0.00002 0.00000 -0.00002 3.14058 D124 0.00003 0.00010 0.00095 0.00000 0.00095 0.00098 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.053515 0.001800 NO RMS Displacement 0.010814 0.001200 NO Predicted change in Energy=-1.520591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749032 -1.764017 2.516992 2 9 0 -3.570254 -1.175073 1.734500 3 9 0 -7.067140 -1.162334 -1.393913 4 8 0 -0.920578 0.322093 -1.304694 5 7 0 -2.136676 2.066312 0.749980 6 7 0 1.561467 -1.021967 0.196670 7 7 0 -1.839303 2.809995 -0.351070 8 7 0 -3.442316 3.824196 0.865306 9 7 0 8.716681 0.910978 -1.613752 10 6 0 -1.587017 -0.198599 -0.164941 11 6 0 -0.888748 -1.559984 0.199998 12 6 0 -1.442397 0.808953 1.009024 13 6 0 -3.075333 -0.458354 -0.485039 14 6 0 -0.812794 -2.504486 -1.013098 15 6 0 0.482718 -1.391098 0.815428 16 6 0 -3.989136 -0.930062 0.459046 17 6 0 -3.582908 -0.236501 -1.769488 18 6 0 2.665751 -0.984162 1.028309 19 6 0 -5.325411 -1.174686 0.189932 20 6 0 -4.918215 -0.466365 -2.093798 21 6 0 -3.092786 2.691735 1.460142 22 6 0 2.410661 -1.353919 2.325485 23 6 0 -5.762586 -0.931643 -1.101534 24 6 0 3.970402 -0.574400 0.477722 25 6 0 -2.649296 3.850999 -0.236288 26 6 0 5.089827 -0.380085 1.305133 27 6 0 4.114798 -0.368690 -0.904519 28 6 0 6.312415 -0.001923 0.774744 29 6 0 5.333821 0.011539 -1.446159 30 6 0 6.444249 0.197320 -0.609461 31 6 0 7.701957 0.589313 -1.160631 32 1 0 -1.517002 -2.029614 0.958775 33 1 0 -0.383867 1.028232 1.149959 34 1 0 -1.845829 0.403243 1.933978 35 1 0 -0.169250 -2.088463 -1.786951 36 1 0 -1.805600 -2.673461 -1.433537 37 1 0 -0.405933 -3.468728 -0.701950 38 1 0 -1.105913 1.277581 -1.355082 39 1 0 -2.904576 0.118944 -2.532819 40 1 0 -5.992674 -1.538953 0.959501 41 1 0 -5.294663 -0.290454 -3.093125 42 1 0 -3.494349 2.298216 2.380997 43 1 0 3.088989 -1.421688 3.160373 44 1 0 -2.665453 4.644084 -0.968182 45 1 0 5.012540 -0.518525 2.376346 46 1 0 3.258793 -0.513652 -1.549191 47 1 0 7.165371 0.144131 1.425585 48 1 0 5.430131 0.164835 -2.513929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428925 0.000000 3 F 8.760693 4.692050 0.000000 4 O 4.663125 4.301045 6.323899 0.000000 5 N 5.110877 3.678452 6.271356 2.956836 0.000000 6 N 2.567992 5.359377 8.775108 3.197052 4.849730 7 N 5.987223 4.819395 6.648097 2.818353 1.361545 8 N 7.177993 5.075880 6.565736 4.830403 2.192750 9 N 9.364938 12.904695 15.920927 9.660179 11.167693 10 C 3.885926 2.914550 5.698324 1.419260 2.503803 11 C 2.844716 3.113411 6.393059 2.409839 3.874252 12 C 3.700879 2.998408 6.426337 2.421284 1.459479 13 C 5.034154 2.384320 4.154053 2.433907 2.963155 14 C 3.930538 4.113420 6.408060 2.843624 5.074772 15 C 1.762189 4.161484 7.869808 3.065808 4.338110 16 C 5.232672 1.364652 3.600210 3.754294 3.534758 17 C 6.282748 3.627535 3.624651 2.759722 3.707055 18 C 2.549149 6.278767 10.031354 4.473361 5.696153 19 C 6.531567 2.338004 2.354217 4.886390 4.581021 20 C 7.420308 4.120089 2.364760 4.150356 4.715770 21 C 5.977477 3.905823 6.228560 4.240049 1.345226 22 C 1.722169 6.012703 10.183287 5.204264 5.904106 23 C 7.495848 3.592863 1.356674 5.005813 5.055993 24 C 3.993875 7.668233 11.210532 5.282272 6.659121 25 C 7.117415 5.476639 6.781662 4.072240 2.102525 26 C 4.714485 8.707087 12.477524 6.590085 7.649536 27 C 4.998205 8.165457 11.220744 5.098267 6.909958 28 C 6.090290 9.998228 13.603754 7.532943 8.698583 29 C 6.315018 9.529280 12.456505 6.263701 8.053163 30 C 6.786535 10.376314 13.602267 7.398621 8.886703 31 C 8.210130 11.771048 14.874438 8.627877 10.130678 32 H 2.762878 2.355384 6.090266 3.318062 4.147795 33 H 3.308911 3.917819 7.479037 2.609983 2.076038 34 H 3.430776 2.346170 6.386546 3.369224 2.062097 35 H 4.412758 4.980133 6.970873 2.570573 5.250613 36 H 4.791650 3.923727 5.474384 3.126213 5.229035 37 H 3.821200 4.605439 7.083074 3.872788 5.978314 38 H 5.261662 4.651237 6.441344 0.974600 2.473025 39 H 6.511143 4.508616 4.501746 2.342180 3.893415 40 H 6.922935 2.569271 2.614359 5.858006 5.283045 41 H 8.376816 5.202125 2.605604 4.765115 5.504243 42 H 5.875927 3.533759 6.244212 4.910568 2.134777 43 H 2.450822 6.814650 11.133541 6.249338 6.729317 44 H 8.054124 6.479641 7.298670 4.673055 3.142705 45 H 4.443932 8.631766 12.670754 7.032680 7.774171 46 H 4.939246 7.606312 10.347453 4.269120 6.407299 47 H 6.782449 10.820785 14.567800 8.536315 9.522568 48 H 7.137459 10.042481 12.617352 6.466721 8.457261 6 7 8 9 10 6 N 0.000000 7 N 5.152591 0.000000 8 N 6.997873 2.253403 0.000000 9 N 7.629612 10.799510 12.746520 0.000000 10 C 3.274394 3.024886 4.548233 10.464053 0.000000 11 C 2.508591 4.505990 5.996060 10.082639 1.572936 12 C 3.610456 2.451848 3.621052 10.492675 1.553792 13 C 4.720414 3.496831 4.505368 11.924792 1.544351 14 C 3.049347 5.453047 7.105984 10.140861 2.576026 15 C 1.297235 4.939806 6.527456 8.888116 2.582050 16 C 5.557561 4.389317 4.802815 13.004756 2.587387 17 C 5.563033 3.785923 4.842641 12.353981 2.561169 18 C 1.382930 6.049283 7.775305 6.869192 4.486312 19 C 6.888574 5.321965 5.384328 14.310262 3.879982 20 C 6.895014 4.821964 5.416963 13.712691 3.858635 21 C 6.086873 2.205832 1.326072 12.332211 3.641740 22 C 2.315853 6.524133 7.949990 7.772595 4.849579 23 C 7.438766 5.473135 5.645362 14.605025 4.341651 24 C 2.466227 6.774489 8.628225 5.395162 5.607063 25 C 6.454749 1.323992 1.357612 11.820599 4.187216 26 C 3.753668 7.805925 9.521917 4.831232 6.839174 27 C 2.856376 6.772123 8.821709 4.828860 5.752096 28 C 4.893482 8.696254 10.478653 3.509814 7.957558 29 C 4.242366 7.777163 9.843770 3.504400 7.041568 30 C 5.096869 8.689653 10.633595 2.584928 8.053297 31 C 6.491849 9.829672 11.779801 1.156915 9.375353 32 H 3.327631 5.024081 6.163007 10.954142 2.149477 33 H 2.982684 2.747010 4.153619 9.511667 2.163712 34 H 4.081560 3.318726 3.923487 11.153959 2.198785 35 H 2.840343 5.370821 7.259956 9.380107 2.865758 36 H 4.089272 5.589380 7.084001 11.117512 2.789634 37 H 3.265704 6.449809 8.053736 10.160477 3.518108 38 H 3.848476 1.973372 4.107816 9.832835 1.956273 39 H 5.356989 3.624444 5.056215 11.684417 2.728304 40 H 7.610141 6.154791 5.939408 15.132380 4.740330 41 H 7.639659 5.391769 6.002558 14.140359 4.725393 42 H 6.430877 3.235010 2.151428 12.922527 4.043983 43 H 3.358070 7.384134 8.685884 7.739801 5.866745 44 H 7.164347 2.104099 2.153466 11.996074 5.025913 45 H 4.112705 8.091081 9.624296 5.628944 7.079170 46 H 2.487434 6.202637 8.339759 5.641124 5.049484 47 H 5.854379 9.557588 11.241879 3.497454 8.902334 48 H 4.870565 8.032403 10.174992 3.488332 7.408792 11 12 13 14 15 11 C 0.000000 12 C 2.563769 0.000000 13 C 2.542443 2.550445 0.000000 14 C 1.539304 3.932462 3.095899 0.000000 15 C 1.512678 2.929808 3.901404 2.502297 0.000000 16 C 3.174320 3.132495 1.396009 3.838641 4.509661 17 C 3.590123 3.659903 1.398807 3.659155 4.954210 18 C 3.694879 4.482467 5.960431 4.310337 2.230817 19 C 4.453373 4.436612 2.455924 4.855858 5.845720 20 C 4.763833 4.830657 2.446300 4.709176 6.203935 21 C 4.952056 2.544044 3.702309 6.189992 5.465292 22 C 3.930173 4.610547 6.228741 4.781276 2.449208 23 C 5.083610 5.113527 2.797391 5.194429 6.549020 24 C 4.965869 5.611982 7.112156 5.369054 3.597913 25 C 5.706892 3.501636 4.337501 6.660959 6.196387 26 C 6.193290 6.646160 8.359467 6.687915 4.742089 27 C 5.260667 5.994239 7.202915 5.371646 4.146750 28 C 7.390172 7.800610 9.482890 7.760658 5.993065 29 C 6.625699 7.251270 8.476935 6.655734 5.533115 30 C 7.583943 8.074205 9.542947 7.754183 6.331922 31 C 8.959408 9.400790 10.849148 9.060593 7.742366 32 H 1.091328 2.839991 2.642319 2.147020 2.104075 33 H 2.802890 1.090153 3.482406 4.164480 2.591532 34 H 2.788718 1.087611 2.847046 4.267002 3.145306 35 H 2.178287 4.222961 3.577367 1.089070 2.771959 36 H 2.179194 4.269102 2.723706 1.091323 3.455242 37 H 2.165624 4.722314 4.029280 1.091838 2.721890 38 H 3.243024 2.433481 2.765694 3.808793 3.789024 39 H 3.788225 3.893421 2.134441 3.683408 4.996473 40 H 5.160169 5.120560 3.430054 5.626239 6.478683 41 H 5.645215 5.733784 3.428663 5.414389 7.061610 42 H 5.141169 2.882832 3.998551 6.463480 5.646159 43 H 4.960377 5.489765 7.226058 5.814999 3.506045 44 H 6.558337 4.484801 5.141625 7.384878 7.036737 45 H 6.375447 6.730378 8.579326 7.026157 4.870024 46 H 4.621317 5.513160 6.423133 4.563840 3.750723 47 H 8.323155 8.643448 10.434822 8.752912 6.883827 48 H 7.090037 7.749692 8.766281 6.953551 6.162989 16 17 18 19 20 16 C 0.000000 17 C 2.369053 0.000000 18 C 6.679409 6.887119 0.000000 19 C 1.384880 2.784930 8.037278 0.000000 20 C 2.755943 1.393219 8.217798 2.425480 0.000000 21 C 3.863037 4.386947 6.845396 4.641902 5.092767 22 C 6.679869 7.344406 1.372755 8.027423 8.604083 23 C 2.362317 2.383355 8.693437 1.384947 1.383486 24 C 7.967502 7.887752 1.474166 9.319619 9.253751 25 C 5.013703 4.464302 7.295733 5.709708 5.219001 26 C 9.134873 9.202730 2.513501 10.504867 10.569819 27 C 8.237001 7.747278 2.492863 9.537557 9.111490 28 C 10.348094 10.219861 3.785135 11.711377 11.600487 29 C 9.562109 8.926036 3.772666 10.849107 10.283582 30 C 10.548375 10.103353 4.284302 11.876293 11.478211 31 C 11.900147 11.331410 5.712325 13.215446 12.698582 32 H 2.751397 3.863501 4.311986 3.978190 4.830134 33 H 4.160558 4.511828 3.655776 5.494848 5.772010 34 H 2.923506 4.140335 4.806192 4.199886 5.139917 35 H 4.580166 3.883700 4.145166 5.597236 5.027726 36 H 3.374780 3.034874 5.376560 4.155845 3.872415 37 H 4.542254 4.656189 4.313016 5.500849 5.595723 38 H 4.059276 2.932522 5.002147 5.119066 4.256841 39 H 3.350812 1.081273 6.702762 3.866173 2.142445 40 H 2.152991 3.866618 8.676454 1.081743 3.409919 41 H 3.838154 2.164493 8.990865 3.400188 1.082272 42 H 3.789524 4.864069 7.109894 4.496065 5.449229 43 H 7.592016 8.379881 2.217263 8.926738 9.624670 44 H 5.904255 5.030301 8.005302 6.501899 5.697248 45 H 9.212794 9.547209 2.746168 10.586982 10.890583 46 H 7.532522 6.850855 2.686370 8.783511 8.195260 47 H 11.247716 11.219576 4.655906 12.620846 12.600469 48 H 9.937804 9.052631 4.637827 11.170803 10.376087 21 22 23 24 25 21 C 0.000000 22 C 6.885061 0.000000 23 C 5.178696 8.872696 0.000000 24 C 7.843559 2.540604 9.866749 0.000000 25 C 2.102011 7.697858 5.771906 7.994647 0.000000 26 C 8.741583 3.027772 11.129741 1.405517 8.953886 27 C 8.179675 3.782550 9.895374 1.404905 8.000330 28 C 9.807312 4.410938 12.255221 2.429192 9.807113 29 C 9.307939 4.963329 11.141750 2.429723 8.940659 30 C 10.072756 5.223992 12.268802 2.810238 9.807201 31 C 11.305534 6.627742 13.550303 4.238269 10.892265 32 H 5.002559 4.213193 4.845141 5.697426 6.106707 33 H 3.194010 3.855631 6.151500 4.688282 3.875805 34 H 2.648890 4.621537 5.131982 6.074950 4.152426 35 H 6.476185 4.909952 5.752689 4.955588 6.620604 36 H 6.230214 5.800715 4.336115 6.435928 6.686839 37 H 7.060108 4.644457 5.940555 5.377832 7.669937 38 H 3.724645 5.730415 5.160384 5.705960 3.202533 39 H 4.753779 7.350115 3.364600 7.537202 4.389471 40 H 5.153515 8.515644 2.160933 10.021246 6.454431 41 H 5.871453 9.479679 2.143947 9.933429 5.684287 42 H 1.078928 6.943364 5.263546 8.221733 3.158391 43 H 7.617439 1.077849 9.836380 2.948118 8.500968 44 H 3.145002 8.520048 6.379558 8.564916 1.079312 45 H 8.765930 2.733175 11.330033 2.166551 9.199040 46 H 7.724840 4.054441 9.042145 2.149059 7.461864 47 H 10.569829 5.065693 13.216493 3.409187 10.622165 48 H 9.737483 5.902858 11.334638 3.409875 9.168020 26 27 28 29 30 26 C 0.000000 27 C 2.415238 0.000000 28 C 1.385294 2.789976 0.000000 29 C 2.789715 1.387071 2.426981 0.000000 30 C 2.415270 2.415320 1.404672 1.402722 0.000000 31 C 3.720611 3.721703 2.454804 2.454265 1.428032 32 H 6.818438 6.160171 8.089819 7.542134 8.414281 33 H 5.654092 5.139091 6.785440 6.361245 7.099940 34 H 7.008022 6.646956 8.250147 7.945195 8.673920 35 H 6.335411 4.699933 7.275157 5.899994 7.095749 36 H 7.765745 6.375181 8.826992 7.627628 8.773853 37 H 6.616002 5.485279 7.702959 6.753583 7.770037 38 H 6.943471 5.492634 7.823354 6.563636 7.663410 39 H 8.881969 7.222240 9.793238 8.310448 9.544945 40 H 11.148286 10.344326 12.402089 11.682496 12.655171 41 H 11.277870 9.660956 12.237971 10.759571 12.008688 42 H 9.056426 8.706671 10.200162 9.890025 10.589256 43 H 2.920651 4.322549 4.254108 5.321047 5.300058 44 H 9.516018 8.432304 10.257937 9.256204 10.143424 45 H 1.082883 3.404771 2.126424 3.872432 3.387812 46 H 3.393772 1.081370 3.871324 2.142938 3.396425 47 H 2.144107 3.872773 1.082802 3.408676 2.159690 48 H 3.872722 2.145914 3.409047 1.083009 2.157889 31 32 33 34 35 31 C 0.000000 32 H 9.815287 0.000000 33 H 8.420927 3.266645 0.000000 34 H 10.038498 2.641579 1.772747 0.000000 35 H 8.337785 3.059234 4.287807 4.781718 0.000000 36 H 10.055536 2.494190 4.732685 4.561566 1.773349 37 H 9.078324 2.462424 4.863405 4.900365 1.771548 38 H 8.836859 4.057149 2.618922 3.482794 3.520525 39 H 10.705264 4.328151 4.554518 4.599352 3.593184 40 H 14.020249 4.502487 6.171340 4.681672 6.461984 41 H 13.168928 5.806315 6.622584 6.135750 5.586483 42 H 11.866791 4.966158 3.578186 2.551150 6.904421 43 H 6.632848 5.141183 4.701553 5.402486 5.961269 44 H 11.133794 7.040621 4.771430 5.203754 7.226936 45 H 4.579353 6.850388 5.746102 6.934160 6.829985 46 H 4.594477 5.603236 4.788715 6.247426 3.779952 47 H 2.678549 8.962516 7.605827 9.029249 8.312733 48 H 2.678206 8.070807 6.926189 8.531137 6.079384 36 37 38 39 40 36 H 0.000000 37 H 1.768258 0.000000 38 H 4.013284 4.841901 0.000000 39 H 3.195888 4.739904 2.442272 0.000000 40 H 4.954325 6.139717 6.096769 4.947856 0.000000 41 H 4.539441 6.302288 4.798454 2.488789 4.297645 42 H 6.490001 7.231910 4.550232 5.407647 4.794387 43 H 6.828465 5.596641 6.728490 8.408853 9.345277 44 H 7.382573 8.425796 3.730309 4.793971 7.281231 45 H 8.102221 6.894886 7.388167 9.337397 11.142866 46 H 5.506925 4.783358 4.721954 6.273342 9.640250 47 H 9.828109 8.654699 8.799486 10.820048 13.273439 48 H 7.847227 7.109549 6.730601 8.334854 12.060186 41 42 43 44 45 41 H 0.000000 42 H 6.317306 0.000000 43 H 10.520055 7.601674 0.000000 44 H 5.981454 4.172190 9.324814 0.000000 45 H 11.670714 8.961095 2.265050 9.838190 0.000000 46 H 8.694548 8.304090 4.799308 7.876325 4.299476 47 H 13.261224 10.917075 4.698741 11.073609 2.444942 48 H 10.750068 10.399901 6.340008 9.380377 4.955416 46 47 48 46 H 0.000000 47 H 4.954122 0.000000 48 H 2.470986 4.304795 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699871 0.0615215 0.0587750 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9311598321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.78D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000440 -0.001702 0.000309 Rot= 1.000000 -0.000033 0.000058 0.000054 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3241 580. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1297 577. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82530327 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000143781 0.000645519 0.000110777 2 9 -0.000052316 0.000032244 0.000023071 3 9 -0.000228520 -0.000021487 -0.000069001 4 8 -0.000211619 0.000059196 -0.000013675 5 7 0.000077421 0.000669112 -0.000233318 6 7 0.000063200 0.000383496 -0.000324303 7 7 0.000384673 0.000075410 0.000164393 8 7 0.000046769 0.000748939 0.000610890 9 7 0.000420270 -0.000087527 0.000132470 10 6 -0.000169355 -0.000384748 -0.000076622 11 6 0.000064734 0.000027439 0.000155601 12 6 0.000038929 -0.000306416 -0.000117972 13 6 0.000169187 0.000005375 0.000417608 14 6 -0.000107916 0.000196182 0.000235995 15 6 -0.000242552 -0.000571054 -0.000103980 16 6 0.000160836 0.000045815 -0.000205973 17 6 0.000047081 0.000039018 0.000044288 18 6 -0.000039833 0.000352645 0.000197058 19 6 -0.000196332 0.000007169 -0.000125003 20 6 0.000043821 0.000105429 -0.000222029 21 6 -0.000336025 -0.000465089 -0.000198913 22 6 -0.000175148 -0.000405299 -0.000105085 23 6 0.000319822 -0.000073696 0.000336924 24 6 -0.000241439 -0.000044652 0.000033676 25 6 -0.000214823 -0.000772330 -0.000457160 26 6 0.000009722 -0.000203061 0.000312642 27 6 0.000089790 -0.000087542 0.000501375 28 6 0.000344851 0.000155283 -0.000250785 29 6 -0.000025021 0.000046559 -0.000506041 30 6 0.000148038 -0.000178596 0.000535567 31 6 -0.000637524 0.000210487 -0.000398657 32 1 0.000073200 0.000017797 -0.000114578 33 1 0.000010946 0.000124985 0.000158283 34 1 0.000040048 -0.000031360 -0.000021119 35 1 0.000003937 -0.000079628 -0.000096191 36 1 -0.000017927 -0.000037864 -0.000028085 37 1 0.000071898 -0.000042196 -0.000056535 38 1 0.000066380 -0.000026051 0.000133313 39 1 -0.000194236 -0.000043748 -0.000168808 40 1 0.000037733 -0.000005362 0.000037830 41 1 0.000098415 0.000026133 -0.000028095 42 1 0.000065330 -0.000063622 -0.000011110 43 1 0.000222785 -0.000147471 0.000130324 44 1 0.000023488 0.000005880 0.000038049 45 1 -0.000243104 -0.000005994 -0.000241645 46 1 0.000069179 0.000129827 -0.000187472 47 1 -0.000043570 0.000008330 -0.000038329 48 1 0.000020996 -0.000033477 0.000090348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772330 RMS 0.000236273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643150 RMS 0.000129928 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 DE= -1.53D-04 DEPred=-1.52D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4090D-02 2.5708D-01 Trust test= 1.01D+00 RLast= 8.57D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 ITU= -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00037 0.00109 0.00154 0.00260 0.00429 Eigenvalues --- 0.00703 0.00837 0.01050 0.01218 0.01483 Eigenvalues --- 0.01519 0.01700 0.01728 0.01903 0.02048 Eigenvalues --- 0.02065 0.02102 0.02109 0.02119 0.02146 Eigenvalues --- 0.02150 0.02164 0.02178 0.02182 0.02209 Eigenvalues --- 0.02229 0.02257 0.02280 0.02282 0.02298 Eigenvalues --- 0.02352 0.02392 0.02470 0.02769 0.03505 Eigenvalues --- 0.03725 0.04502 0.04870 0.04977 0.05234 Eigenvalues --- 0.05444 0.05589 0.05786 0.05882 0.06472 Eigenvalues --- 0.07674 0.08273 0.08491 0.09054 0.09739 Eigenvalues --- 0.11088 0.13505 0.14894 0.15326 0.15820 Eigenvalues --- 0.15952 0.15987 0.16000 0.16010 0.16011 Eigenvalues --- 0.16034 0.16054 0.16144 0.16785 0.17280 Eigenvalues --- 0.17710 0.17975 0.18456 0.19424 0.21325 Eigenvalues --- 0.22152 0.22169 0.22508 0.23165 0.23559 Eigenvalues --- 0.23986 0.24074 0.24395 0.24837 0.25008 Eigenvalues --- 0.25044 0.25234 0.25545 0.26031 0.26654 Eigenvalues --- 0.26995 0.28609 0.28797 0.30113 0.31108 Eigenvalues --- 0.31270 0.32177 0.32520 0.34192 0.34451 Eigenvalues --- 0.34603 0.34777 0.34865 0.34973 0.35331 Eigenvalues --- 0.35514 0.35607 0.35633 0.35694 0.35730 Eigenvalues --- 0.35789 0.35947 0.36058 0.36218 0.36828 Eigenvalues --- 0.37940 0.39246 0.40472 0.41847 0.42384 Eigenvalues --- 0.42790 0.42994 0.43953 0.44499 0.44606 Eigenvalues --- 0.45107 0.45803 0.46668 0.47312 0.47551 Eigenvalues --- 0.47901 0.48224 0.48561 0.49515 0.50059 Eigenvalues --- 0.51042 0.51751 0.54505 0.56967 0.60718 Eigenvalues --- 0.63694 1.02219 1.35247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 RFO step: Lambda=-6.25639866D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32820 0.00000 0.00000 0.67180 Iteration 1 RMS(Cart)= 0.02723104 RMS(Int)= 0.00034189 Iteration 2 RMS(Cart)= 0.00057231 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33006 0.00006 0.00040 0.00000 0.00040 3.33045 R2 3.25443 -0.00024 -0.00107 0.00000 -0.00107 3.25336 R3 2.57882 -0.00000 0.00014 0.00000 0.00014 2.57896 R4 2.56374 0.00024 0.00019 0.00000 0.00019 2.56393 R5 2.68201 -0.00015 -0.00011 0.00000 -0.00011 2.68190 R6 1.84173 -0.00004 -0.00004 0.00000 -0.00004 1.84169 R7 2.57295 -0.00026 -0.00080 0.00000 -0.00080 2.57214 R8 2.75802 0.00016 0.00059 0.00000 0.00059 2.75861 R9 2.54211 -0.00001 -0.00003 0.00000 -0.00003 2.54207 R10 2.45142 0.00030 0.00005 0.00000 0.00005 2.45147 R11 2.61336 0.00019 0.00054 0.00000 0.00054 2.61390 R12 2.50198 -0.00010 -0.00020 0.00000 -0.00020 2.50178 R13 2.50591 0.00016 0.00003 0.00000 0.00003 2.50594 R14 2.56551 0.00039 0.00054 0.00000 0.00054 2.56606 R15 2.18625 0.00029 0.00013 0.00000 0.00013 2.18638 R16 2.97242 -0.00023 -0.00052 0.00000 -0.00052 2.97190 R17 2.93624 -0.00005 0.00018 0.00000 0.00018 2.93642 R18 2.91840 -0.00023 -0.00039 0.00000 -0.00039 2.91801 R19 2.90886 -0.00007 -0.00020 0.00000 -0.00020 2.90866 R20 2.85855 -0.00013 -0.00034 0.00000 -0.00034 2.85821 R21 2.06231 -0.00013 -0.00030 0.00000 -0.00030 2.06201 R22 2.06009 0.00006 0.00007 0.00000 0.00007 2.06016 R23 2.05529 -0.00002 -0.00005 0.00000 -0.00005 2.05523 R24 2.63807 -0.00015 -0.00050 0.00000 -0.00050 2.63757 R25 2.64336 0.00020 0.00050 0.00000 0.00050 2.64386 R26 2.05804 0.00004 0.00016 0.00000 0.00016 2.05821 R27 2.06230 0.00003 0.00006 0.00000 0.00006 2.06236 R28 2.06328 0.00005 0.00011 0.00000 0.00011 2.06338 R29 2.61704 0.00008 0.00021 0.00000 0.00021 2.61726 R30 2.63280 -0.00014 -0.00024 0.00000 -0.00024 2.63257 R31 2.04331 -0.00002 -0.00011 0.00000 -0.00011 2.04320 R32 2.59413 0.00002 0.00017 0.00000 0.00017 2.59430 R33 2.78577 -0.00010 -0.00014 0.00000 -0.00014 2.78563 R34 2.61717 -0.00012 -0.00038 0.00000 -0.00038 2.61679 R35 2.04420 0.00000 0.00001 0.00000 0.00001 2.04421 R36 2.61441 0.00013 0.00032 0.00000 0.00032 2.61473 R37 2.04520 -0.00000 -0.00002 0.00000 -0.00002 2.04518 R38 2.03888 -0.00001 -0.00005 0.00000 -0.00005 2.03883 R39 2.03684 0.00025 0.00028 0.00000 0.00028 2.03712 R40 2.65604 -0.00005 0.00040 0.00000 0.00040 2.65644 R41 2.65489 -0.00004 -0.00009 0.00000 -0.00009 2.65480 R42 2.03960 -0.00002 -0.00005 0.00000 -0.00005 2.03956 R43 2.61783 0.00033 0.00027 0.00000 0.00027 2.61810 R44 2.04635 -0.00022 -0.00047 0.00000 -0.00047 2.04588 R45 2.62118 0.00007 0.00007 0.00000 0.00007 2.62125 R46 2.04349 0.00004 -0.00003 0.00000 -0.00003 2.04346 R47 2.65445 -0.00012 -0.00010 0.00000 -0.00010 2.65434 R48 2.04620 -0.00006 -0.00014 0.00000 -0.00014 2.04606 R49 2.65076 0.00007 0.00008 0.00000 0.00008 2.65084 R50 2.04659 -0.00009 -0.00023 0.00000 -0.00023 2.04636 R51 2.69859 -0.00006 -0.00027 0.00000 -0.00027 2.69832 A1 1.55884 0.00012 0.00024 0.00000 0.00024 1.55908 A2 1.88799 -0.00014 0.00061 0.00000 0.00061 1.88860 A3 2.10621 -0.00008 0.00013 0.00000 0.00013 2.10634 A4 1.90520 0.00026 0.00053 0.00000 0.00053 1.90572 A5 2.27174 -0.00018 -0.00064 0.00000 -0.00064 2.27110 A6 1.96596 -0.00022 -0.00017 0.00000 -0.00017 1.96579 A7 1.79849 -0.00019 -0.00023 0.00000 -0.00023 1.79826 A8 1.79966 -0.00034 -0.00039 0.00000 -0.00039 1.79927 A9 1.87067 0.00004 0.00050 0.00000 0.00050 1.87117 A10 1.90196 -0.00000 0.00079 0.00000 0.00079 1.90275 A11 1.92601 -0.00009 -0.00023 0.00000 -0.00023 1.92578 A12 1.92263 -0.00009 -0.00085 0.00000 -0.00085 1.92178 A13 1.90745 0.00014 0.00052 0.00000 0.00052 1.90797 A14 1.93410 0.00000 -0.00070 0.00000 -0.00070 1.93340 A15 1.94994 0.00002 0.00003 0.00000 0.00003 1.94997 A16 1.98258 -0.00009 -0.00002 0.00000 -0.00002 1.98257 A17 1.85272 0.00004 0.00012 0.00000 0.00012 1.85284 A18 1.92239 0.00005 0.00008 0.00000 0.00008 1.92247 A19 1.88840 -0.00006 -0.00053 0.00000 -0.00053 1.88787 A20 1.86201 0.00004 0.00030 0.00000 0.00030 1.86230 A21 1.96088 -0.00010 0.00032 0.00000 0.00032 1.96120 A22 1.88763 -0.00010 -0.00072 0.00000 -0.00072 1.88691 A23 1.87115 0.00011 -0.00006 0.00000 -0.00006 1.87109 A24 1.89493 0.00023 0.00183 0.00000 0.00183 1.89676 A25 1.94565 -0.00007 -0.00081 0.00000 -0.00081 1.94484 A26 1.90208 -0.00006 -0.00064 0.00000 -0.00064 1.90145 A27 2.15016 0.00020 0.00079 0.00000 0.00079 2.15095 A28 2.10987 -0.00014 -0.00030 0.00000 -0.00030 2.10957 A29 2.02312 -0.00006 -0.00049 0.00000 -0.00049 2.02262 A30 1.93344 0.00015 0.00092 0.00000 0.00092 1.93436 A31 1.93235 0.00002 0.00009 0.00000 0.00009 1.93245 A32 1.91313 0.00005 0.00028 0.00000 0.00028 1.91341 A33 1.89966 -0.00008 -0.00033 0.00000 -0.00033 1.89933 A34 1.89616 -0.00011 -0.00076 0.00000 -0.00076 1.89540 A35 1.88814 -0.00003 -0.00026 0.00000 -0.00026 1.88789 A36 1.97699 -0.00002 -0.00012 0.00000 -0.00011 1.97688 A37 2.10162 -0.00001 -0.00062 0.00000 -0.00062 2.10099 A38 2.20391 0.00003 0.00077 0.00000 0.00077 2.20468 A39 2.08497 0.00004 0.00004 0.00000 0.00004 2.08500 A40 2.03318 -0.00008 -0.00044 0.00000 -0.00044 2.03274 A41 2.16504 0.00004 0.00041 0.00000 0.00041 2.16544 A42 2.13573 0.00006 0.00029 0.00000 0.00029 2.13602 A43 2.06319 0.00023 0.00122 0.00000 0.00122 2.06441 A44 2.08423 -0.00029 -0.00152 0.00000 -0.00152 2.08272 A45 1.99600 0.00015 -0.00005 0.00000 -0.00005 1.99595 A46 2.08253 0.00014 0.00047 0.00000 0.00046 2.08299 A47 2.20465 -0.00029 -0.00042 0.00000 -0.00042 2.20423 A48 2.04293 -0.00001 -0.00003 0.00000 -0.00003 2.04290 A49 2.11347 -0.00005 -0.00035 0.00000 -0.00035 2.11312 A50 2.12678 0.00006 0.00039 0.00000 0.00039 2.12716 A51 2.06404 -0.00007 -0.00011 0.00000 -0.00011 2.06393 A52 2.11940 -0.00007 -0.00051 0.00000 -0.00051 2.11889 A53 2.09975 0.00014 0.00062 0.00000 0.00062 2.10036 A54 1.92578 0.00001 -0.00015 0.00000 -0.00015 1.92563 A55 2.14781 -0.00010 -0.00065 0.00000 -0.00065 2.14716 A56 2.20959 0.00009 0.00079 0.00000 0.00079 2.21038 A57 1.92678 -0.00003 0.00018 0.00000 0.00018 1.92696 A58 2.10146 0.00006 -0.00046 0.00000 -0.00046 2.10099 A59 2.25484 -0.00003 0.00032 0.00000 0.00032 2.25516 A60 2.06537 0.00001 0.00017 0.00000 0.00017 2.06554 A61 2.08230 -0.00005 -0.00010 0.00000 -0.00010 2.08221 A62 2.13551 0.00004 -0.00007 0.00000 -0.00007 2.13544 A63 2.12166 -0.00020 -0.00021 0.00000 -0.00021 2.12145 A64 2.09339 0.00028 0.00085 0.00000 0.00085 2.09424 A65 2.06814 -0.00008 -0.00064 0.00000 -0.00064 2.06749 A66 1.99564 0.00026 0.00023 0.00000 0.00024 1.99588 A67 2.12718 -0.00013 -0.00008 0.00000 -0.00008 2.12710 A68 2.16036 -0.00014 -0.00015 0.00000 -0.00015 2.16021 A69 2.11210 0.00003 0.00032 0.00000 0.00032 2.11242 A70 2.10345 -0.00028 -0.00076 0.00000 -0.00076 2.10270 A71 2.06762 0.00025 0.00044 0.00000 0.00044 2.06806 A72 2.11141 0.00015 0.00070 0.00000 0.00070 2.11210 A73 2.07780 0.00015 0.00083 0.00000 0.00083 2.07863 A74 2.09398 -0.00030 -0.00152 0.00000 -0.00152 2.09246 A75 2.09306 -0.00006 -0.00022 0.00000 -0.00022 2.09284 A76 2.09659 0.00004 -0.00007 0.00000 -0.00007 2.09652 A77 2.09353 0.00002 0.00029 0.00000 0.00029 2.09382 A78 2.09336 -0.00011 -0.00043 0.00000 -0.00043 2.09292 A79 2.09665 0.00008 0.00024 0.00000 0.00024 2.09689 A80 2.09318 0.00003 0.00020 0.00000 0.00020 2.09337 A81 2.08829 0.00008 0.00029 0.00000 0.00029 2.08858 A82 2.09663 0.00008 -0.00009 0.00000 -0.00009 2.09654 A83 2.09826 -0.00016 -0.00019 0.00000 -0.00019 2.09806 A84 3.14828 -0.00064 -0.00369 0.00000 -0.00369 3.14459 A85 3.13702 0.00031 0.00457 0.00000 0.00457 3.14159 D1 0.01776 -0.00035 -0.00494 0.00000 -0.00494 0.01282 D2 3.12249 -0.00026 -0.00407 0.00000 -0.00407 3.11842 D3 -0.01049 0.00032 0.00375 0.00000 0.00375 -0.00674 D4 -3.13754 0.00020 0.00090 0.00000 0.00090 -3.13664 D5 -2.79201 0.00015 0.01241 0.00000 0.01241 -2.77960 D6 -0.71170 0.00006 0.01212 0.00000 0.01212 -0.69958 D7 1.41575 0.00001 0.01161 0.00000 0.01161 1.42737 D8 -3.13577 -0.00011 -0.00154 0.00000 -0.00154 -3.13731 D9 -0.00294 -0.00008 0.00031 0.00000 0.00031 -0.00263 D10 -0.99894 -0.00008 -0.00694 0.00000 -0.00694 -1.00588 D11 1.09223 0.00007 -0.00495 0.00000 -0.00495 1.08728 D12 3.14090 -0.00001 -0.00609 0.00000 -0.00609 3.13481 D13 2.15348 -0.00012 -0.00923 0.00000 -0.00923 2.14424 D14 -2.03854 0.00003 -0.00723 0.00000 -0.00723 -2.04578 D15 0.01013 -0.00004 -0.00838 0.00000 -0.00838 0.00175 D16 0.00273 -0.00015 -0.00236 0.00000 -0.00236 0.00037 D17 -3.13759 0.00005 0.00033 0.00000 0.00033 -3.13725 D18 3.13446 -0.00012 -0.00027 0.00000 -0.00027 3.13419 D19 -0.00585 0.00008 0.00242 0.00000 0.00242 -0.00343 D20 -0.01983 0.00028 0.00467 0.00000 0.00468 -0.01515 D21 -3.12199 0.00019 0.00379 0.00000 0.00379 -3.11820 D22 0.01170 -0.00002 -0.00172 0.00000 -0.00172 0.00998 D23 -3.13474 -0.00018 -0.00273 0.00000 -0.00273 -3.13747 D24 0.00228 0.00029 0.00184 0.00000 0.00184 0.00412 D25 -3.13718 -0.00007 -0.00094 0.00000 -0.00094 -3.13811 D26 -0.00124 0.00031 0.00325 0.00000 0.00325 0.00201 D27 3.13902 0.00010 0.00043 0.00000 0.00044 3.13945 D28 -0.00072 -0.00038 -0.00322 0.00000 -0.00322 -0.00393 D29 3.13869 -0.00001 -0.00038 0.00000 -0.00038 3.13831 D30 -0.91633 -0.00007 -0.00369 0.00000 -0.00369 -0.92001 D31 1.27143 -0.00005 -0.00357 0.00000 -0.00357 1.26786 D32 -2.97119 -0.00003 -0.00314 0.00000 -0.00314 -2.97433 D33 -2.98328 -0.00004 -0.00446 0.00000 -0.00446 -2.98774 D34 -0.79553 -0.00002 -0.00434 0.00000 -0.00434 -0.79987 D35 1.24504 -0.00000 -0.00391 0.00000 -0.00391 1.24113 D36 1.17103 -0.00008 -0.00338 0.00000 -0.00338 1.16765 D37 -2.92440 -0.00006 -0.00326 0.00000 -0.00326 -2.92766 D38 -0.88383 -0.00004 -0.00283 0.00000 -0.00283 -0.88666 D39 1.14800 -0.00008 -0.00455 0.00000 -0.00455 1.14344 D40 -0.93892 -0.00004 -0.00507 0.00000 -0.00507 -0.94400 D41 -3.03439 -0.00006 -0.00498 0.00000 -0.00498 -3.03937 D42 -3.08755 -0.00008 -0.00397 0.00000 -0.00397 -3.09152 D43 1.10872 -0.00004 -0.00449 0.00000 -0.00449 1.10423 D44 -0.98675 -0.00007 -0.00439 0.00000 -0.00439 -0.99114 D45 -0.97454 0.00003 -0.00434 0.00000 -0.00434 -0.97888 D46 -3.06146 0.00008 -0.00486 0.00000 -0.00486 -3.06632 D47 1.12626 0.00005 -0.00476 0.00000 -0.00476 1.12150 D48 -3.10399 0.00007 -0.00039 0.00000 -0.00039 -3.10438 D49 0.04644 0.00008 -0.00015 0.00000 -0.00015 0.04629 D50 1.12631 -0.00001 -0.00118 0.00000 -0.00118 1.12513 D51 -2.00645 -0.00001 -0.00093 0.00000 -0.00093 -2.00738 D52 -0.99564 0.00001 -0.00001 0.00000 -0.00001 -0.99565 D53 2.15479 0.00001 0.00023 0.00000 0.00023 2.15502 D54 1.13778 -0.00004 -0.00319 0.00000 -0.00319 1.13458 D55 -0.97146 -0.00005 -0.00346 0.00000 -0.00346 -0.97492 D56 -3.05313 -0.00005 -0.00338 0.00000 -0.00338 -3.05651 D57 -1.08288 0.00002 -0.00326 0.00000 -0.00326 -1.08614 D58 3.09106 0.00001 -0.00352 0.00000 -0.00352 3.08754 D59 1.00939 0.00001 -0.00344 0.00000 -0.00344 1.00595 D60 -3.11208 -0.00001 -0.00335 0.00000 -0.00335 -3.11543 D61 1.06187 -0.00002 -0.00361 0.00000 -0.00361 1.05825 D62 -1.01980 -0.00002 -0.00353 0.00000 -0.00353 -1.02333 D63 1.92169 -0.00006 0.00299 0.00000 0.00299 1.92468 D64 -1.26190 0.00004 0.00394 0.00000 0.00394 -1.25796 D65 -2.15911 -0.00006 0.00308 0.00000 0.00308 -2.15603 D66 0.94048 0.00004 0.00404 0.00000 0.00404 0.94452 D67 -0.11345 -0.00008 0.00266 0.00000 0.00266 -0.11079 D68 2.98614 0.00002 0.00361 0.00000 0.00361 2.98975 D69 0.00503 0.00003 0.00103 0.00000 0.00103 0.00606 D70 -3.13634 0.00001 0.00039 0.00000 0.00039 -3.13596 D71 3.13819 0.00003 0.00080 0.00000 0.00080 3.13899 D72 -0.00318 0.00000 0.00016 0.00000 0.00016 -0.00303 D73 3.13629 -0.00001 -0.00027 0.00000 -0.00027 3.13601 D74 0.00307 0.00002 0.00007 0.00000 0.00007 0.00314 D75 0.00291 -0.00000 -0.00005 0.00000 -0.00005 0.00286 D76 -3.13030 0.00002 0.00029 0.00000 0.00029 -3.13001 D77 -3.14011 -0.00002 -0.00061 0.00000 -0.00061 -3.14071 D78 0.00206 -0.00002 -0.00051 0.00000 -0.00051 0.00154 D79 0.00128 0.00000 0.00002 0.00000 0.00002 0.00130 D80 -3.13975 0.00000 0.00012 0.00000 0.00012 -3.13963 D81 -0.00083 -0.00000 -0.00022 0.00000 -0.00022 -0.00104 D82 -3.14051 0.00001 0.00019 0.00000 0.00019 -3.14032 D83 3.13229 -0.00002 -0.00055 0.00000 -0.00055 3.13174 D84 -0.00739 -0.00001 -0.00015 0.00000 -0.00015 -0.00754 D85 0.00202 -0.00025 -0.00206 0.00000 -0.00206 -0.00003 D86 3.12743 -0.00011 0.00111 0.00000 0.00111 3.12854 D87 -3.13432 -0.00008 -0.00097 0.00000 -0.00097 -3.13529 D88 -0.00892 0.00005 0.00220 0.00000 0.00220 -0.00671 D89 3.02019 0.00016 0.04450 0.00000 0.04450 3.06470 D90 -0.12101 0.00012 0.04371 0.00000 0.04371 -0.07730 D91 -0.12688 -0.00001 0.04336 0.00000 0.04336 -0.08352 D92 3.01510 -0.00005 0.04257 0.00000 0.04257 3.05766 D93 -3.14146 0.00000 -0.00007 0.00000 -0.00007 -3.14153 D94 0.00107 -0.00001 -0.00031 0.00000 -0.00031 0.00076 D95 -0.00044 0.00000 -0.00016 0.00000 -0.00016 -0.00061 D96 -3.14109 -0.00001 -0.00041 0.00000 -0.00041 -3.14150 D97 3.14126 -0.00001 0.00016 0.00000 0.00016 3.14142 D98 -0.00128 0.00001 0.00041 0.00000 0.00041 -0.00087 D99 -0.00222 -0.00002 -0.00024 0.00000 -0.00024 -0.00246 D100 3.13842 0.00000 0.00001 0.00000 0.00001 3.13843 D101 3.13547 -0.00002 0.00127 0.00000 0.00127 3.13674 D102 -0.01184 -0.00004 0.00288 0.00000 0.00288 -0.00896 D103 -0.00651 0.00002 0.00205 0.00000 0.00205 -0.00445 D104 3.12937 -0.00001 0.00366 0.00000 0.00367 3.13304 D105 -3.13680 0.00004 -0.00052 0.00000 -0.00052 -3.13732 D106 0.00184 0.00006 0.00018 0.00000 0.00018 0.00202 D107 0.00517 0.00000 -0.00129 0.00000 -0.00129 0.00388 D108 -3.13938 0.00002 -0.00059 0.00000 -0.00059 -3.13997 D109 0.00388 -0.00003 -0.00156 0.00000 -0.00156 0.00232 D110 3.14123 -0.00002 0.00001 0.00000 0.00001 3.14124 D111 -3.13211 -0.00000 -0.00314 0.00000 -0.00314 -3.13525 D112 0.00524 0.00001 -0.00156 0.00000 -0.00156 0.00367 D113 -0.00123 -0.00002 0.00006 0.00000 0.00006 -0.00118 D114 3.13986 -0.00001 0.00028 0.00000 0.00028 3.14014 D115 -3.13984 -0.00004 -0.00066 0.00000 -0.00066 -3.14050 D116 0.00126 -0.00003 -0.00043 0.00000 -0.00043 0.00082 D117 0.00020 0.00002 0.00028 0.00000 0.00029 0.00048 D118 3.13980 0.00001 0.00064 0.00000 0.00064 3.14043 D119 -3.13716 0.00001 -0.00129 0.00000 -0.00129 -3.13845 D120 0.00244 0.00000 -0.00094 0.00000 -0.00094 0.00150 D121 -0.00151 0.00001 0.00046 0.00000 0.00046 -0.00105 D122 -3.14111 0.00001 0.00011 0.00000 0.00011 -3.14100 D123 3.14058 -0.00000 0.00024 0.00000 0.00024 3.14082 D124 0.00098 0.00000 -0.00012 0.00000 -0.00012 0.00087 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.176511 0.001800 NO RMS Displacement 0.027305 0.001200 NO Predicted change in Energy=-2.360856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751818 -1.751469 2.525252 2 9 0 -3.574919 -1.170630 1.737648 3 9 0 -7.065334 -1.174111 -1.397813 4 8 0 -0.921181 0.317492 -1.303090 5 7 0 -2.138420 2.070368 0.741849 6 7 0 1.560386 -1.014712 0.201769 7 7 0 -1.829170 2.813435 -0.355815 8 7 0 -3.445217 3.828101 0.843410 9 7 0 8.718778 0.906464 -1.616309 10 6 0 -1.588423 -0.199493 -0.162194 11 6 0 -0.889011 -1.557982 0.210088 12 6 0 -1.447559 0.812380 1.008630 13 6 0 -3.075824 -0.461917 -0.483377 14 6 0 -0.814269 -2.509900 -0.997140 15 6 0 0.483014 -1.384547 0.822558 16 6 0 -3.991027 -0.931267 0.460135 17 6 0 -3.581538 -0.245130 -1.769710 18 6 0 2.666523 -0.977350 1.031437 19 6 0 -5.326607 -1.178539 0.189411 20 6 0 -4.915812 -0.477598 -2.095873 21 6 0 -3.103210 2.694792 1.441033 22 6 0 2.413526 -1.346152 2.329388 23 6 0 -5.761577 -0.940733 -1.103560 24 6 0 3.970952 -0.570378 0.478453 25 6 0 -2.641174 3.853745 -0.250549 26 6 0 5.104794 -0.427992 1.297107 27 6 0 4.101935 -0.315341 -0.896840 28 6 0 6.327014 -0.050415 0.765082 29 6 0 5.320381 0.063921 -1.440541 30 6 0 6.444409 0.198895 -0.612240 31 6 0 7.701571 0.589669 -1.165151 32 1 0 -1.516043 -2.023549 0.972142 33 1 0 -0.389713 1.031202 1.155561 34 1 0 -1.856637 0.410367 1.932685 35 1 0 -0.174751 -2.097636 -1.776443 36 1 0 -1.807987 -2.684855 -1.413031 37 1 0 -0.403232 -3.470988 -0.681558 38 1 0 -1.098430 1.274576 -1.351883 39 1 0 -2.903265 0.108136 -2.534023 40 1 0 -5.994585 -1.540764 0.959333 41 1 0 -5.289905 -0.305546 -3.096744 42 1 0 -3.513996 2.300602 2.357491 43 1 0 3.093014 -1.413249 3.163578 44 1 0 -2.649080 4.646906 -0.982459 45 1 0 5.038960 -0.608600 2.362539 46 1 0 3.235967 -0.420246 -1.535915 47 1 0 7.190772 0.055127 1.409349 48 1 0 5.405685 0.255724 -2.502889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436028 0.000000 3 F 8.765367 4.691922 0.000000 4 O 4.662159 4.301501 6.323327 0.000000 5 N 5.112773 3.682284 6.275291 2.955676 0.000000 6 N 2.568106 5.362330 8.774230 3.193359 4.846707 7 N 5.983343 4.827318 6.663610 2.819841 1.361120 8 N 7.181593 5.079743 6.568901 4.827275 2.192636 9 N 9.364272 12.911170 15.922146 9.663012 11.171139 10 C 3.886866 2.915248 5.698525 1.419200 2.504408 11 C 2.844248 3.114094 6.393721 2.410009 3.874109 12 C 3.702799 2.998242 6.426236 2.421990 1.459793 13 C 5.036431 2.384181 4.154468 2.433494 2.965194 14 C 3.928752 4.110218 6.404739 2.845906 5.075068 15 C 1.762401 4.165329 7.870952 3.063834 4.337611 16 C 5.237559 1.364727 3.600321 3.753973 3.538549 17 C 6.284404 3.627416 3.624659 2.758944 3.708376 18 C 2.548890 6.284241 10.032399 4.471941 5.697362 19 C 6.536945 2.337843 2.354246 4.886045 4.585316 20 C 7.422909 4.119972 2.364924 4.149427 4.717913 21 C 5.983812 3.905378 6.223013 4.235919 1.345207 22 C 1.721604 6.020169 10.186777 5.204122 5.908732 23 C 7.499992 3.592602 1.356773 5.005235 5.059598 24 C 3.993393 7.673724 11.210909 5.281588 6.660882 25 C 7.115889 5.483534 6.794758 4.070786 2.101915 26 C 4.712572 8.722557 12.487246 6.605237 7.682075 27 C 4.999646 8.161257 11.211439 5.079096 6.878877 28 C 6.088891 10.012444 13.612340 7.546458 8.727075 29 C 6.316243 9.526350 12.447509 6.248223 8.026355 30 C 6.786263 10.381931 13.602038 7.398869 8.888247 31 C 8.209694 11.776422 14.873686 8.628150 10.131858 32 H 2.762132 2.356361 6.093674 3.318285 4.147354 33 H 3.304905 3.915664 7.479776 2.614728 2.075814 34 H 3.439289 2.343092 6.382266 3.369561 2.062305 35 H 4.413949 4.976878 6.962499 2.571783 5.250719 36 H 4.788934 3.916848 5.470125 3.132507 5.231141 37 H 3.817659 4.604758 7.083239 3.873907 5.978595 38 H 5.254764 4.653733 6.449971 0.974581 2.469530 39 H 6.512606 4.509272 4.500884 2.342580 3.894442 40 H 6.928957 2.568571 2.614780 5.857567 5.287492 41 H 8.378541 5.202009 2.606323 4.763520 5.505599 42 H 5.885966 3.526666 6.227997 4.904617 2.134366 43 H 2.450113 6.823010 11.138021 6.249828 6.735597 44 H 8.050425 6.488442 7.318474 4.672500 3.142063 45 H 4.439844 8.654783 12.687553 7.058170 7.830600 46 H 4.943301 7.593909 10.329772 4.228516 6.346291 47 H 6.780056 10.840219 14.581761 8.557449 9.567684 48 H 7.139294 10.033339 12.601268 6.439920 8.410398 6 7 8 9 10 6 N 0.000000 7 N 5.143413 0.000000 8 N 6.994325 2.253729 0.000000 9 N 7.631442 10.792803 12.749468 0.000000 10 C 3.272927 3.028726 4.547574 10.467855 0.000000 11 C 2.508935 4.507042 5.995429 10.085576 1.572661 12 C 3.610681 2.451848 3.621119 10.500170 1.553885 13 C 4.719051 3.506900 4.505671 11.927641 1.544145 14 C 3.051550 5.457034 7.104911 10.145635 2.575738 15 C 1.297261 4.935363 6.527107 8.889579 2.581655 16 C 5.558048 4.400249 4.805870 13.008767 2.587527 17 C 5.560428 3.797988 4.841301 12.355058 2.560995 18 C 1.383215 6.042001 7.776958 6.869432 4.487136 19 C 6.888952 5.335278 5.388301 14.313654 3.880228 20 C 6.892662 4.835914 5.416741 13.713047 3.858493 21 C 6.086487 2.205882 1.326088 12.341186 3.638929 22 C 2.316131 6.520196 7.956500 7.771680 4.851640 23 C 7.437775 5.487871 5.647831 14.606702 4.341753 24 C 2.466742 6.766654 8.630142 5.395456 5.608443 25 C 6.446671 1.323887 1.357898 11.815256 4.188655 26 C 3.755907 7.830636 9.561530 4.830077 6.854264 27 C 2.855790 6.727552 8.783853 4.829667 5.738754 28 C 4.895706 8.716730 10.514063 3.508159 7.970961 29 C 4.242428 7.736442 9.809240 3.505692 7.031012 30 C 5.097954 8.680650 10.634601 2.584872 8.055287 31 C 6.492817 9.820142 11.780180 1.156984 9.377243 32 H 3.328009 5.025727 6.162799 10.956122 2.149218 33 H 2.983012 2.744567 4.154057 9.521734 2.165178 34 H 4.086926 3.318543 3.923138 11.166060 2.198269 35 H 2.845478 5.373444 7.257681 9.388563 2.864824 36 H 4.091808 5.599048 7.084535 11.124373 2.791026 37 H 3.266397 6.452393 8.053316 10.161048 3.518110 38 H 3.837183 1.973378 4.104535 9.827665 1.956613 39 H 5.354393 3.635507 5.053603 11.685521 2.729289 40 H 7.611058 6.167604 5.944528 15.136244 4.740368 41 H 7.636072 5.405315 6.001228 14.138736 4.724807 42 H 6.433335 3.234759 2.151842 12.937368 4.038208 43 H 3.358585 7.380981 8.695020 7.738062 5.869397 44 H 7.153734 2.103937 2.153619 11.984192 5.028460 45 H 4.115135 8.140699 9.693983 5.627407 7.103792 46 H 2.486063 6.124128 8.267276 5.641617 5.021014 47 H 5.856966 9.596010 11.299551 3.494880 8.922379 48 H 4.869858 7.968372 10.114250 3.490855 7.389427 11 12 13 14 15 11 C 0.000000 12 C 2.562862 0.000000 13 C 2.542518 2.549738 0.000000 14 C 1.539199 3.932139 3.093996 0.000000 15 C 1.512499 2.930567 3.901543 2.502132 0.000000 16 C 3.174555 3.132153 1.395744 3.835039 4.511525 17 C 3.590665 3.659421 1.399069 3.658390 4.953655 18 C 3.695075 4.486572 5.961114 4.310423 2.230953 19 C 4.453836 4.436427 2.456057 4.851970 5.847649 20 C 4.764431 4.830193 2.446619 4.707453 6.203798 21 C 4.950151 2.543940 3.697150 6.186498 5.466674 22 C 3.929766 4.616454 6.231090 4.778992 2.449263 23 C 5.084148 5.113267 2.797707 5.191287 6.549948 24 C 4.966551 5.617239 7.112941 5.370052 3.598193 25 C 5.706930 3.501449 4.343739 6.662654 6.192884 26 C 6.195498 6.674959 8.372203 6.680810 4.743527 27 C 5.261083 5.974902 7.191151 5.384720 4.146820 28 C 7.392686 7.826092 9.494279 7.755799 5.994627 29 C 6.626590 7.236273 8.466931 6.667465 5.533515 30 C 7.585638 8.080021 9.544009 7.757199 6.332785 31 C 8.961127 9.406461 10.850018 9.063945 7.743131 32 H 1.091168 2.836991 2.643888 2.146414 2.104027 33 H 2.801266 1.090188 3.482917 4.165785 2.590055 34 H 2.788914 1.087584 2.843352 4.265954 3.150883 35 H 2.178922 4.224319 3.572649 1.089155 2.774159 36 H 2.179191 4.269075 2.722704 1.091353 3.455046 37 H 2.165781 4.721715 4.029458 1.091895 2.720484 38 H 3.241450 2.430543 2.771245 3.811673 3.781547 39 H 3.789896 3.894282 2.135389 3.685109 4.996161 40 H 5.160285 5.120074 3.429940 5.621626 6.480925 41 H 5.645494 5.733017 3.428746 5.412839 7.060578 42 H 5.137175 2.881735 3.986734 6.456238 5.649109 43 H 4.959897 5.496729 7.229099 5.812149 3.506180 44 H 6.559012 4.484605 5.150851 7.388275 7.031822 45 H 6.377713 6.776960 8.600609 7.011610 4.871374 46 H 4.621516 5.470785 6.399084 4.589264 3.751135 47 H 8.326058 8.680712 10.452403 8.743640 6.885565 48 H 7.090344 7.720595 8.748110 6.971642 6.162936 16 17 18 19 20 16 C 0.000000 17 C 2.368686 0.000000 18 C 6.682177 6.886279 0.000000 19 C 1.384993 2.784721 8.039876 0.000000 20 C 2.755761 1.393094 8.217154 2.425406 0.000000 21 C 3.859881 4.379590 6.851440 4.638183 5.085203 22 C 6.684650 7.345451 1.372844 8.032263 8.605610 23 C 2.362219 2.383315 8.694391 1.384747 1.383654 24 C 7.970175 7.886705 1.474093 9.321910 9.252585 25 C 5.022301 4.471343 7.290721 5.720926 5.228741 26 C 9.148103 9.213640 2.513472 10.516864 10.579571 27 C 8.229021 7.733213 2.493374 9.530081 9.098558 28 C 10.360061 10.229491 3.785412 11.722241 11.608992 29 C 9.555380 8.913362 3.773311 10.842453 10.271433 30 C 10.551094 10.102302 4.284582 11.878417 11.476647 31 C 11.902590 11.330089 5.712464 13.217216 12.696600 32 H 2.753321 3.866108 4.311834 3.980842 4.833333 33 H 4.159852 4.513754 3.659271 5.494481 5.773549 34 H 2.919590 4.136748 4.816325 4.195749 5.135787 35 H 4.574567 3.877888 4.148743 5.590254 5.020380 36 H 3.368900 3.037261 5.377011 4.149396 3.872574 37 H 4.541577 4.657452 4.309986 5.500321 5.596789 38 H 4.064022 2.941073 4.992621 5.125509 4.265682 39 H 3.350906 1.081215 6.701741 3.865904 2.141356 40 H 2.152888 3.866411 8.679713 1.081749 3.410037 41 H 3.837968 2.164068 8.988768 3.400335 1.082262 42 H 3.777896 4.849650 7.120549 4.482249 5.432857 43 H 7.597668 8.381615 2.217640 8.932568 9.626970 44 H 5.915903 5.041950 7.996479 6.517533 5.712994 45 H 9.233847 9.566638 2.745226 10.606238 10.908349 46 H 7.514972 6.823760 2.688108 8.767521 8.171190 47 H 11.265283 11.235623 4.655926 12.637046 12.615060 48 H 9.924045 9.030979 4.638420 11.157405 10.355517 21 22 23 24 25 21 C 0.000000 22 C 6.895853 0.000000 23 C 5.172902 8.875912 0.000000 24 C 7.850584 2.540347 9.867221 0.000000 25 C 2.101927 7.697077 5.783733 7.989024 0.000000 26 C 8.783156 3.025152 11.140204 1.405727 8.984906 27 C 8.151114 3.784421 9.885480 1.404859 7.954149 28 C 9.844907 4.409237 12.264523 2.429721 9.833736 29 C 9.283418 4.964925 11.132505 2.430191 8.897483 30 C 10.079805 5.223827 12.268914 2.810584 9.799825 31 C 11.312251 6.627415 13.549992 4.238474 10.884074 32 H 5.000170 4.212185 4.848256 5.697592 6.107657 33 H 3.195637 3.858475 6.152161 4.694564 3.874658 34 H 2.648446 4.634331 5.127652 6.085840 4.151971 35 H 6.472665 4.911391 5.744895 4.960234 6.620463 36 H 6.226065 5.798190 4.332275 6.437769 6.693194 37 H 7.057770 4.638410 5.940719 5.375188 7.671106 38 H 3.719750 5.723095 5.168578 5.696720 3.200798 39 H 4.746771 7.350918 3.363971 7.535930 4.394602 40 H 5.150924 8.521224 2.160985 10.024211 6.466057 41 H 5.863027 9.479907 2.144463 9.930541 5.693532 42 H 1.078901 6.959535 5.247547 8.233940 3.158472 43 H 7.631275 1.077997 9.840504 2.948068 8.501670 44 H 3.144884 8.515577 6.397188 8.554480 1.079287 45 H 8.834960 2.727267 11.347941 2.166076 9.258791 46 H 7.664910 4.058852 9.022950 2.149516 7.379699 47 H 10.627083 5.062818 13.231394 3.409555 10.670141 48 H 9.690453 5.905077 11.318011 3.410177 9.097842 26 27 28 29 30 26 C 0.000000 27 C 2.414916 0.000000 28 C 1.385437 2.789829 0.000000 29 C 2.789834 1.387105 2.427171 0.000000 30 C 2.415194 2.415082 1.404619 1.402762 0.000000 31 C 3.720429 3.721346 2.454570 2.454041 1.427890 32 H 6.818130 6.162203 8.090098 7.544221 8.415363 33 H 5.686729 5.118635 6.814454 6.346696 7.107959 34 H 7.040478 6.636072 8.279358 7.937775 8.684972 35 H 6.333089 4.715964 7.274848 5.914527 7.102303 36 H 7.760466 6.388132 8.823984 7.640036 8.778344 37 H 6.596460 5.504632 7.686956 6.769887 7.769365 38 H 6.956715 5.456986 7.834179 6.532586 7.654971 39 H 8.893481 7.206423 9.803432 8.296144 9.543610 40 H 11.160133 10.338604 12.412923 11.677450 12.657994 41 H 11.285863 9.646053 12.244656 10.745124 12.005055 42 H 9.102373 8.685404 10.242487 9.872893 10.602185 43 H 2.915768 4.325542 4.250747 5.323636 5.299779 44 H 9.543248 8.378987 10.280515 9.204667 10.129827 45 H 1.082635 3.404051 2.126622 3.872325 3.387720 46 H 3.393905 1.081352 3.871167 2.142031 3.395676 47 H 2.144132 3.872553 1.082726 3.408858 2.159756 48 H 3.872722 2.145991 3.409136 1.082889 2.157947 31 32 33 34 35 31 C 0.000000 32 H 9.816381 0.000000 33 H 8.429088 3.260945 0.000000 34 H 10.049283 2.638673 1.772351 0.000000 35 H 8.344563 3.059293 4.293306 4.782934 0.000000 36 H 10.060599 2.492309 4.734791 4.558134 1.773233 37 H 9.078030 2.463362 4.862602 4.900160 1.771179 38 H 8.828589 4.056245 2.617019 3.479961 3.522109 39 H 10.703655 4.331473 4.558840 4.597636 3.589449 40 H 14.022726 4.504506 6.169935 4.677278 6.454846 41 H 13.164760 5.809423 6.624264 6.131478 5.578493 42 H 11.879615 4.960776 3.580107 2.549567 6.898150 43 H 6.632372 5.139871 4.704982 5.416615 5.962423 44 H 11.118926 7.042670 4.769611 5.203297 7.227832 45 H 4.579295 6.848602 5.797951 6.983719 6.821377 46 H 4.593367 5.607364 4.743026 6.217373 3.808475 47 H 2.678563 8.962180 7.647279 9.069492 8.308705 48 H 2.678088 8.073491 6.897265 8.511144 6.099778 36 37 38 39 40 36 H 0.000000 37 H 1.768162 0.000000 38 H 4.022972 4.842832 0.000000 39 H 3.202664 4.742565 2.452645 0.000000 40 H 4.946175 6.138527 6.102474 4.947592 0.000000 41 H 4.540897 6.303390 4.807264 2.486733 4.298150 42 H 6.479359 7.226613 4.543914 5.395073 4.781658 43 H 6.825112 5.589552 6.721755 8.410270 9.351974 44 H 7.392397 8.428201 3.730093 4.803373 7.297274 45 H 8.089898 6.861286 7.416929 9.357829 11.161408 46 H 5.530373 4.825009 4.657605 6.242241 9.627300 47 H 9.820947 8.629847 8.821696 10.837092 13.289206 48 H 7.865867 7.137867 6.683292 8.310319 12.049087 41 42 43 44 45 41 H 0.000000 42 H 6.300361 0.000000 43 H 10.521025 7.622011 0.000000 44 H 5.997578 4.172349 9.321306 0.000000 45 H 11.686790 9.034188 2.252960 9.895217 0.000000 46 H 8.668324 8.253704 4.805385 7.785636 4.299326 47 H 13.274120 10.978761 4.693087 11.118806 2.445281 48 H 10.726758 10.361735 6.343719 9.299109 4.955193 46 47 48 46 H 0.000000 47 H 4.953892 0.000000 48 H 2.469748 4.304925 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699312 0.0615225 0.0587361 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.7442903490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.62D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000349 0.001341 -0.001045 Rot= 1.000000 0.000980 0.000067 -0.000125 Ang= 0.11 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3430 689. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3430 689. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532527 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023797 0.000241195 0.000017437 2 9 -0.000026846 -0.000017195 0.000020004 3 9 -0.000170618 -0.000017395 -0.000043325 4 8 -0.000145318 0.000112412 0.000055075 5 7 0.000046734 0.000076800 0.000030756 6 7 0.000189427 0.000162394 -0.000194033 7 7 0.000301283 0.000045992 -0.000021027 8 7 -0.000112920 0.000441226 0.000207797 9 7 0.000191264 0.000033688 0.000064943 10 6 -0.000100658 -0.000183203 0.000083201 11 6 0.000048707 0.000085525 -0.000020029 12 6 -0.000026469 -0.000096045 -0.000128824 13 6 0.000093224 0.000061924 0.000026647 14 6 -0.000044484 0.000046120 0.000086931 15 6 -0.000170933 -0.000239208 0.000108018 16 6 0.000060139 0.000014763 -0.000014002 17 6 0.000037949 0.000018915 0.000025222 18 6 -0.000062744 0.000144992 0.000067152 19 6 -0.000111057 0.000001511 -0.000049891 20 6 -0.000015231 0.000027918 -0.000083082 21 6 -0.000028422 -0.000225106 -0.000035028 22 6 -0.000069024 -0.000181121 -0.000050223 23 6 0.000230496 -0.000016953 0.000133641 24 6 -0.000032220 -0.000013472 0.000012224 25 6 -0.000124566 -0.000347302 -0.000210999 26 6 -0.000013311 -0.000075444 0.000082057 27 6 -0.000008345 -0.000084413 0.000223802 28 6 0.000081659 0.000063486 -0.000136919 29 6 0.000012282 0.000037390 -0.000148133 30 6 0.000056977 -0.000032324 0.000268846 31 6 -0.000229807 -0.000026191 -0.000226908 32 1 0.000029766 -0.000030312 -0.000019845 33 1 -0.000006042 0.000067009 0.000038212 34 1 0.000044282 -0.000024805 -0.000003787 35 1 -0.000007237 -0.000010451 -0.000030102 36 1 -0.000010015 -0.000020195 -0.000010411 37 1 0.000038146 -0.000017448 -0.000027130 38 1 -0.000001169 -0.000059997 0.000032875 39 1 -0.000029821 -0.000005497 -0.000058541 40 1 0.000023324 -0.000003075 0.000014918 41 1 0.000041249 0.000013040 -0.000008134 42 1 0.000011398 -0.000001284 0.000010866 43 1 0.000103519 -0.000055401 0.000043240 44 1 0.000000590 0.000015096 0.000022248 45 1 -0.000101154 0.000013329 -0.000082086 46 1 0.000011111 0.000056268 -0.000076617 47 1 0.000001665 0.000013595 -0.000023042 48 1 0.000017016 -0.000010747 0.000026008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441226 RMS 0.000105875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302153 RMS 0.000061642 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 DE= -2.20D-05 DEPred=-2.36D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 9.54D-02 DXNew= 1.4142D-01 2.8614D-01 Trust test= 9.32D-01 RLast= 9.54D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 1 ITU= 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00035 0.00156 0.00232 0.00245 0.00562 Eigenvalues --- 0.00689 0.00900 0.00995 0.01253 0.01471 Eigenvalues --- 0.01499 0.01670 0.01724 0.01891 0.02048 Eigenvalues --- 0.02075 0.02106 0.02115 0.02128 0.02144 Eigenvalues --- 0.02152 0.02165 0.02175 0.02182 0.02202 Eigenvalues --- 0.02229 0.02259 0.02279 0.02282 0.02301 Eigenvalues --- 0.02357 0.02404 0.02470 0.02936 0.03612 Eigenvalues --- 0.03902 0.04692 0.04933 0.04939 0.05386 Eigenvalues --- 0.05425 0.05580 0.05768 0.06157 0.06759 Eigenvalues --- 0.08050 0.08200 0.08859 0.09370 0.09769 Eigenvalues --- 0.12175 0.13479 0.14922 0.15317 0.15814 Eigenvalues --- 0.15958 0.15983 0.16001 0.16010 0.16012 Eigenvalues --- 0.16034 0.16053 0.16170 0.16831 0.17196 Eigenvalues --- 0.17964 0.18053 0.18771 0.19713 0.21672 Eigenvalues --- 0.21985 0.22212 0.22531 0.23185 0.23588 Eigenvalues --- 0.23996 0.24089 0.24352 0.24829 0.24994 Eigenvalues --- 0.25025 0.25264 0.25655 0.26107 0.26607 Eigenvalues --- 0.27356 0.28720 0.29084 0.30040 0.31120 Eigenvalues --- 0.31496 0.32313 0.32726 0.34363 0.34394 Eigenvalues --- 0.34620 0.34780 0.34855 0.34967 0.35406 Eigenvalues --- 0.35571 0.35628 0.35649 0.35697 0.35722 Eigenvalues --- 0.35789 0.35963 0.36054 0.36239 0.36848 Eigenvalues --- 0.37969 0.39473 0.40267 0.41828 0.42404 Eigenvalues --- 0.42842 0.43120 0.44048 0.44422 0.44577 Eigenvalues --- 0.45225 0.45781 0.46731 0.47292 0.47545 Eigenvalues --- 0.47913 0.48322 0.48535 0.49681 0.50704 Eigenvalues --- 0.51081 0.51699 0.54335 0.57099 0.60829 Eigenvalues --- 0.63730 0.96383 1.34870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 RFO step: Lambda=-7.20682410D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47975 0.00000 0.00000 0.00000 0.52025 Iteration 1 RMS(Cart)= 0.00693913 RMS(Int)= 0.00002218 Iteration 2 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33045 -0.00002 0.00010 0.00000 0.00010 3.33056 R2 3.25336 -0.00004 -0.00027 0.00000 -0.00027 3.25309 R3 2.57896 0.00001 0.00004 0.00000 0.00004 2.57900 R4 2.56393 0.00018 0.00005 0.00000 0.00005 2.56398 R5 2.68190 -0.00012 -0.00003 0.00000 -0.00003 2.68187 R6 1.84169 -0.00006 -0.00001 0.00000 -0.00001 1.84168 R7 2.57214 0.00000 -0.00020 0.00000 -0.00020 2.57194 R8 2.75861 -0.00004 0.00015 0.00000 0.00015 2.75876 R9 2.54207 0.00004 -0.00001 0.00000 -0.00001 2.54206 R10 2.45147 0.00024 0.00001 0.00000 0.00001 2.45148 R11 2.61390 0.00001 0.00014 0.00000 0.00014 2.61404 R12 2.50178 0.00002 -0.00005 0.00000 -0.00005 2.50173 R13 2.50594 0.00020 0.00001 0.00000 0.00001 2.50595 R14 2.56606 0.00019 0.00014 0.00000 0.00014 2.56619 R15 2.18638 0.00015 0.00003 0.00000 0.00003 2.18642 R16 2.97190 -0.00009 -0.00013 0.00000 -0.00013 2.97177 R17 2.93642 -0.00009 0.00004 0.00000 0.00004 2.93646 R18 2.91801 -0.00013 -0.00010 0.00000 -0.00010 2.91791 R19 2.90866 -0.00002 -0.00005 0.00000 -0.00005 2.90861 R20 2.85821 -0.00004 -0.00009 0.00000 -0.00009 2.85812 R21 2.06201 -0.00002 -0.00008 0.00000 -0.00008 2.06193 R22 2.06016 0.00001 0.00002 0.00000 0.00002 2.06017 R23 2.05523 -0.00001 -0.00001 0.00000 -0.00001 2.05522 R24 2.63757 0.00001 -0.00013 0.00000 -0.00013 2.63745 R25 2.64386 0.00004 0.00013 0.00000 0.00013 2.64398 R26 2.05821 0.00001 0.00004 0.00000 0.00004 2.05825 R27 2.06236 0.00002 0.00001 0.00000 0.00001 2.06237 R28 2.06338 0.00002 0.00003 0.00000 0.00003 2.06341 R29 2.61726 0.00005 0.00005 0.00000 0.00005 2.61731 R30 2.63257 -0.00004 -0.00006 0.00000 -0.00006 2.63251 R31 2.04320 0.00002 -0.00003 0.00000 -0.00003 2.04317 R32 2.59430 0.00003 0.00004 0.00000 0.00004 2.59434 R33 2.78563 -0.00002 -0.00004 0.00000 -0.00004 2.78560 R34 2.61679 -0.00003 -0.00010 0.00000 -0.00010 2.61670 R35 2.04421 -0.00000 0.00000 0.00000 0.00000 2.04421 R36 2.61473 0.00005 0.00008 0.00000 0.00008 2.61481 R37 2.04518 -0.00000 -0.00000 0.00000 -0.00000 2.04517 R38 2.03883 0.00000 -0.00001 0.00000 -0.00001 2.03881 R39 2.03712 0.00010 0.00007 0.00000 0.00007 2.03719 R40 2.65644 -0.00005 0.00010 0.00000 0.00010 2.65654 R41 2.65480 -0.00005 -0.00002 0.00000 -0.00002 2.65478 R42 2.03956 -0.00000 -0.00001 0.00000 -0.00001 2.03955 R43 2.61810 0.00014 0.00007 0.00000 0.00007 2.61816 R44 2.04588 -0.00008 -0.00012 0.00000 -0.00012 2.04576 R45 2.62125 0.00006 0.00002 0.00000 0.00002 2.62127 R46 2.04346 0.00003 -0.00001 0.00000 -0.00001 2.04345 R47 2.65434 -0.00008 -0.00003 0.00000 -0.00003 2.65432 R48 2.04606 -0.00001 -0.00004 0.00000 -0.00004 2.04602 R49 2.65084 0.00001 0.00002 0.00000 0.00002 2.65086 R50 2.04636 -0.00003 -0.00006 0.00000 -0.00006 2.04631 R51 2.69832 0.00003 -0.00007 0.00000 -0.00007 2.69825 A1 1.55908 0.00002 0.00006 0.00000 0.00006 1.55914 A2 1.88860 -0.00006 0.00015 0.00000 0.00015 1.88875 A3 2.10634 -0.00016 0.00003 0.00000 0.00003 2.10637 A4 1.90572 0.00009 0.00013 0.00000 0.00013 1.90585 A5 2.27110 0.00007 -0.00016 0.00000 -0.00016 2.27094 A6 1.96579 -0.00010 -0.00004 0.00000 -0.00004 1.96575 A7 1.79826 -0.00009 -0.00006 0.00000 -0.00006 1.79820 A8 1.79927 -0.00018 -0.00010 0.00000 -0.00010 1.79918 A9 1.87117 0.00006 0.00013 0.00000 0.00013 1.87130 A10 1.90275 -0.00006 0.00020 0.00000 0.00020 1.90295 A11 1.92578 -0.00010 -0.00006 0.00000 -0.00006 1.92572 A12 1.92178 -0.00003 -0.00022 0.00000 -0.00022 1.92157 A13 1.90797 0.00006 0.00013 0.00000 0.00013 1.90810 A14 1.93340 0.00007 -0.00018 0.00000 -0.00018 1.93323 A15 1.94997 0.00001 0.00001 0.00000 0.00001 1.94998 A16 1.98257 -0.00002 -0.00000 0.00000 -0.00000 1.98256 A17 1.85284 0.00002 0.00003 0.00000 0.00003 1.85288 A18 1.92247 0.00001 0.00002 0.00000 0.00002 1.92249 A19 1.88787 -0.00002 -0.00014 0.00000 -0.00014 1.88774 A20 1.86230 -0.00000 0.00008 0.00000 0.00008 1.86238 A21 1.96120 -0.00018 0.00008 0.00000 0.00008 1.96128 A22 1.88691 -0.00003 -0.00018 0.00000 -0.00018 1.88673 A23 1.87109 0.00012 -0.00002 0.00000 -0.00002 1.87108 A24 1.89676 0.00010 0.00047 0.00000 0.00047 1.89722 A25 1.94484 0.00003 -0.00021 0.00000 -0.00021 1.94464 A26 1.90145 -0.00004 -0.00016 0.00000 -0.00016 1.90129 A27 2.15095 0.00014 0.00020 0.00000 0.00020 2.15116 A28 2.10957 -0.00015 -0.00008 0.00000 -0.00008 2.10950 A29 2.02262 0.00001 -0.00013 0.00000 -0.00013 2.02250 A30 1.93436 0.00003 0.00023 0.00000 0.00023 1.93460 A31 1.93245 0.00001 0.00002 0.00000 0.00002 1.93247 A32 1.91341 0.00003 0.00007 0.00000 0.00007 1.91349 A33 1.89933 -0.00002 -0.00008 0.00000 -0.00008 1.89924 A34 1.89540 -0.00003 -0.00019 0.00000 -0.00019 1.89521 A35 1.88789 -0.00002 -0.00007 0.00000 -0.00007 1.88782 A36 1.97688 0.00001 -0.00003 0.00000 -0.00003 1.97685 A37 2.10099 -0.00002 -0.00016 0.00000 -0.00016 2.10084 A38 2.20468 0.00001 0.00020 0.00000 0.00020 2.20487 A39 2.08500 0.00006 0.00001 0.00000 0.00001 2.08501 A40 2.03274 -0.00003 -0.00011 0.00000 -0.00011 2.03263 A41 2.16544 -0.00003 0.00010 0.00000 0.00010 2.16555 A42 2.13602 0.00002 0.00007 0.00000 0.00007 2.13610 A43 2.06441 0.00005 0.00031 0.00000 0.00031 2.06472 A44 2.08272 -0.00007 -0.00039 0.00000 -0.00039 2.08233 A45 1.99595 0.00006 -0.00001 0.00000 -0.00001 1.99594 A46 2.08299 -0.00001 0.00012 0.00000 0.00012 2.08311 A47 2.20423 -0.00005 -0.00011 0.00000 -0.00011 2.20412 A48 2.04290 -0.00001 -0.00001 0.00000 -0.00001 2.04289 A49 2.11312 -0.00002 -0.00009 0.00000 -0.00009 2.11303 A50 2.12716 0.00003 0.00010 0.00000 0.00010 2.12726 A51 2.06393 -0.00003 -0.00003 0.00000 -0.00003 2.06391 A52 2.11889 -0.00003 -0.00013 0.00000 -0.00013 2.11875 A53 2.10036 0.00006 0.00016 0.00000 0.00016 2.10052 A54 1.92563 0.00003 -0.00004 0.00000 -0.00004 1.92560 A55 2.14716 -0.00002 -0.00017 0.00000 -0.00017 2.14699 A56 2.21038 -0.00001 0.00020 0.00000 0.00020 2.21058 A57 1.92696 0.00001 0.00005 0.00000 0.00005 1.92701 A58 2.10099 0.00003 -0.00012 0.00000 -0.00012 2.10088 A59 2.25516 -0.00004 0.00008 0.00000 0.00008 2.25524 A60 2.06554 -0.00001 0.00004 0.00000 0.00004 2.06558 A61 2.08221 -0.00003 -0.00002 0.00000 -0.00002 2.08218 A62 2.13544 0.00004 -0.00002 0.00000 -0.00002 2.13542 A63 2.12145 -0.00001 -0.00005 0.00000 -0.00005 2.12140 A64 2.09424 0.00004 0.00022 0.00000 0.00022 2.09445 A65 2.06749 -0.00004 -0.00016 0.00000 -0.00016 2.06733 A66 1.99588 0.00015 0.00006 0.00000 0.00006 1.99594 A67 2.12710 -0.00006 -0.00002 0.00000 -0.00002 2.12708 A68 2.16021 -0.00009 -0.00004 0.00000 -0.00004 2.16017 A69 2.11242 0.00001 0.00008 0.00000 0.00008 2.11251 A70 2.10270 -0.00011 -0.00019 0.00000 -0.00019 2.10250 A71 2.06806 0.00010 0.00011 0.00000 0.00011 2.06817 A72 2.11210 0.00005 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0.00015 0.00047 0.00000 0.00047 0.00459 D25 -3.13811 -0.00002 -0.00024 0.00000 -0.00024 -3.13835 D26 0.00201 0.00010 0.00083 0.00000 0.00083 0.00283 D27 3.13945 0.00005 0.00011 0.00000 0.00011 3.13956 D28 -0.00393 -0.00016 -0.00082 0.00000 -0.00082 -0.00475 D29 3.13831 0.00001 -0.00010 0.00000 -0.00010 3.13822 D30 -0.92001 -0.00002 -0.00094 0.00000 -0.00094 -0.92095 D31 1.26786 -0.00001 -0.00091 0.00000 -0.00091 1.26695 D32 -2.97433 -0.00001 -0.00080 0.00000 -0.00080 -2.97513 D33 -2.98774 0.00003 -0.00113 0.00000 -0.00113 -2.98887 D34 -0.79987 0.00004 -0.00110 0.00000 -0.00110 -0.80097 D35 1.24113 0.00004 -0.00099 0.00000 -0.00099 1.24014 D36 1.16765 -0.00008 -0.00086 0.00000 -0.00086 1.16679 D37 -2.92766 -0.00006 -0.00083 0.00000 -0.00083 -2.92849 D38 -0.88666 -0.00006 -0.00072 0.00000 -0.00072 -0.88738 D39 1.14344 -0.00010 -0.00116 0.00000 -0.00116 1.14229 D40 -0.94400 -0.00003 -0.00129 0.00000 -0.00129 -0.94529 D41 -3.03937 -0.00006 -0.00126 0.00000 -0.00126 -3.04063 D42 -3.09152 -0.00008 -0.00101 0.00000 -0.00101 -3.09253 D43 1.10423 -0.00000 -0.00114 0.00000 -0.00114 1.10309 D44 -0.99114 -0.00003 -0.00112 0.00000 -0.00112 -0.99226 D45 -0.97888 0.00002 -0.00110 0.00000 -0.00110 -0.97998 D46 -3.06632 0.00009 -0.00124 0.00000 -0.00124 -3.06756 D47 1.12150 0.00006 -0.00121 0.00000 -0.00121 1.12029 D48 -3.10438 0.00004 -0.00010 0.00000 -0.00010 -3.10448 D49 0.04629 0.00005 -0.00004 0.00000 -0.00004 0.04625 D50 1.12513 -0.00001 -0.00030 0.00000 -0.00030 1.12483 D51 -2.00738 -0.00000 -0.00024 0.00000 -0.00024 -2.00762 D52 -0.99565 -0.00005 -0.00000 0.00000 -0.00000 -0.99566 D53 2.15502 -0.00005 0.00006 0.00000 0.00006 2.15508 D54 1.13458 -0.00002 -0.00081 0.00000 -0.00081 1.13377 D55 -0.97492 -0.00002 -0.00088 0.00000 -0.00088 -0.97580 D56 -3.05651 -0.00002 -0.00086 0.00000 -0.00086 -3.05737 D57 -1.08614 -0.00001 -0.00083 0.00000 -0.00083 -1.08697 D58 3.08754 -0.00001 -0.00089 0.00000 -0.00089 3.08665 D59 1.00595 -0.00002 -0.00087 0.00000 -0.00087 1.00508 D60 -3.11543 -0.00000 -0.00085 0.00000 -0.00085 -3.11628 D61 1.05825 -0.00000 -0.00092 0.00000 -0.00092 1.05733 D62 -1.02333 -0.00001 -0.00090 0.00000 -0.00090 -1.02423 D63 1.92468 -0.00003 0.00076 0.00000 0.00076 1.92544 D64 -1.25796 -0.00001 0.00100 0.00000 0.00100 -1.25696 D65 -2.15603 -0.00003 0.00078 0.00000 0.00078 -2.15525 D66 0.94452 -0.00000 0.00103 0.00000 0.00103 0.94554 D67 -0.11079 -0.00005 0.00068 0.00000 0.00068 -0.11012 D68 2.98975 -0.00002 0.00092 0.00000 0.00092 2.99067 D69 0.00606 0.00000 0.00026 0.00000 0.00026 0.00633 D70 -3.13596 0.00000 0.00010 0.00000 0.00010 -3.13586 D71 3.13899 -0.00000 0.00020 0.00000 0.00020 3.13920 D72 -0.00303 -0.00000 0.00004 0.00000 0.00004 -0.00299 D73 3.13601 -0.00000 -0.00007 0.00000 -0.00007 3.13595 D74 0.00314 0.00000 0.00002 0.00000 0.00002 0.00316 D75 0.00286 0.00000 -0.00001 0.00000 -0.00001 0.00285 D76 -3.13001 0.00001 0.00007 0.00000 0.00007 -3.12993 D77 -3.14071 0.00001 -0.00015 0.00000 -0.00015 -3.14087 D78 0.00154 0.00000 -0.00013 0.00000 -0.00013 0.00141 D79 0.00130 0.00000 0.00001 0.00000 0.00001 0.00130 D80 -3.13963 -0.00000 0.00003 0.00000 0.00003 -3.13960 D81 -0.00104 -0.00000 -0.00006 0.00000 -0.00006 -0.00110 D82 -3.14032 -0.00000 0.00005 0.00000 0.00005 -3.14027 D83 3.13174 -0.00001 -0.00014 0.00000 -0.00014 3.13160 D84 -0.00754 -0.00001 -0.00004 0.00000 -0.00004 -0.00757 D85 -0.00003 -0.00010 -0.00052 0.00000 -0.00052 -0.00056 D86 3.12854 -0.00005 0.00028 0.00000 0.00028 3.12882 D87 -3.13529 -0.00003 -0.00025 0.00000 -0.00025 -3.13553 D88 -0.00671 0.00002 0.00056 0.00000 0.00056 -0.00615 D89 3.06470 0.00004 0.01131 0.00000 0.01131 3.07601 D90 -0.07730 0.00003 0.01111 0.00000 0.01111 -0.06619 D91 -0.08352 -0.00004 0.01102 0.00000 0.01102 -0.07250 D92 3.05766 -0.00005 0.01082 0.00000 0.01082 3.06848 D93 -3.14153 0.00000 -0.00002 0.00000 -0.00002 -3.14155 D94 0.00076 -0.00000 -0.00008 0.00000 -0.00008 0.00068 D95 -0.00061 0.00001 -0.00004 0.00000 -0.00004 -0.00065 D96 -3.14150 -0.00000 -0.00010 0.00000 -0.00010 3.14158 D97 3.14142 -0.00000 0.00004 0.00000 0.00004 3.14146 D98 -0.00087 0.00000 0.00010 0.00000 0.00010 -0.00077 D99 -0.00246 -0.00001 -0.00006 0.00000 -0.00006 -0.00252 D100 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D101 3.13674 -0.00001 0.00032 0.00000 0.00032 3.13706 D102 -0.00896 -0.00002 0.00073 0.00000 0.00073 -0.00823 D103 -0.00445 0.00000 0.00052 0.00000 0.00052 -0.00393 D104 3.13304 -0.00001 0.00093 0.00000 0.00093 3.13397 D105 -3.13732 0.00002 -0.00013 0.00000 -0.00013 -3.13745 D106 0.00202 0.00002 0.00005 0.00000 0.00005 0.00207 D107 0.00388 0.00001 -0.00033 0.00000 -0.00033 0.00355 D108 -3.13997 0.00001 -0.00015 0.00000 -0.00015 -3.14012 D109 0.00232 -0.00001 -0.00040 0.00000 -0.00040 0.00192 D110 3.14124 -0.00001 0.00000 0.00000 0.00000 3.14125 D111 -3.13525 0.00000 -0.00080 0.00000 -0.00080 -3.13605 D112 0.00367 0.00001 -0.00040 0.00000 -0.00040 0.00328 D113 -0.00118 -0.00001 0.00001 0.00000 0.00001 -0.00116 D114 3.14014 -0.00001 0.00007 0.00000 0.00007 3.14022 D115 -3.14050 -0.00001 -0.00017 0.00000 -0.00017 -3.14066 D116 0.00082 -0.00002 -0.00011 0.00000 -0.00011 0.00072 D117 0.00048 0.00001 0.00007 0.00000 0.00007 0.00055 D118 3.14043 0.00001 0.00016 0.00000 0.00016 3.14059 D119 -3.13845 0.00001 -0.00033 0.00000 -0.00033 -3.13878 D120 0.00150 0.00001 -0.00024 0.00000 -0.00024 0.00126 D121 -0.00105 -0.00000 0.00012 0.00000 0.00012 -0.00093 D122 -3.14100 -0.00000 0.00003 0.00000 0.00003 -3.14097 D123 3.14082 -0.00000 0.00006 0.00000 0.00006 3.14088 D124 0.00087 -0.00000 -0.00003 0.00000 -0.00003 0.00084 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.044870 0.001800 NO RMS Displacement 0.006940 0.001200 NO Predicted change in Energy=-7.566662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752527 -1.748266 2.527341 2 9 0 -3.576102 -1.169504 1.738444 3 9 0 -7.064869 -1.177121 -1.398794 4 8 0 -0.921338 0.316334 -1.302678 5 7 0 -2.138870 2.071395 0.739786 6 7 0 1.560109 -1.012855 0.203058 7 7 0 -1.826614 2.814307 -0.356997 8 7 0 -3.445958 3.829073 0.837843 9 7 0 8.719324 0.905233 -1.616981 10 6 0 -1.588782 -0.199712 -0.161495 11 6 0 -0.889077 -1.557458 0.212650 12 6 0 -1.448876 0.813255 1.008529 13 6 0 -3.075948 -0.462821 -0.482951 14 6 0 -0.814640 -2.511254 -0.993079 15 6 0 0.483089 -1.382868 0.824363 16 6 0 -3.991506 -0.931577 0.460414 17 6 0 -3.581189 -0.247323 -1.769759 18 6 0 2.666718 -0.975607 1.032224 19 6 0 -5.326906 -1.179528 0.189283 20 6 0 -4.915199 -0.480459 -2.096390 21 6 0 -3.105854 2.695554 1.436160 22 6 0 2.414253 -1.344167 2.330372 23 6 0 -5.761317 -0.943054 -1.104066 24 6 0 3.971088 -0.569345 0.478630 25 6 0 -2.639124 3.854431 -0.254157 26 6 0 5.108416 -0.440158 1.294727 27 6 0 4.098841 -0.301786 -0.894573 28 6 0 6.330554 -0.062740 0.762309 29 6 0 5.317148 0.077227 -1.438784 30 6 0 6.444461 0.199288 -0.612930 31 6 0 7.701493 0.589744 -1.166270 32 1 0 -1.515798 -2.021991 0.975532 33 1 0 -0.391211 1.031971 1.156984 34 1 0 -1.859386 0.412178 1.932348 35 1 0 -0.176147 -2.099953 -1.773762 36 1 0 -1.808585 -2.687723 -1.407806 37 1 0 -0.402540 -3.471535 -0.676377 38 1 0 -1.096530 1.273812 -1.351069 39 1 0 -2.902933 0.105392 -2.534321 40 1 0 -5.995064 -1.541237 0.959293 41 1 0 -5.288694 -0.309389 -3.097651 42 1 0 -3.518973 2.301190 2.351487 43 1 0 3.094035 -1.411093 3.164383 44 1 0 -2.644942 4.647610 -0.986058 45 1 0 5.045331 -0.631470 2.358392 46 1 0 3.230475 -0.396502 -1.531975 47 1 0 7.196917 0.032506 1.404646 48 1 0 5.399795 0.278810 -2.499500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437832 0.000000 3 F 8.766552 4.691889 0.000000 4 O 4.661914 4.301617 6.323182 0.000000 5 N 5.113251 3.683257 6.276293 2.955382 0.000000 6 N 2.568133 5.363079 8.774005 3.192422 4.845938 7 N 5.982345 4.829320 6.667545 2.820232 1.361012 8 N 7.182505 5.080727 6.569706 4.826476 2.192607 9 N 9.364097 12.912819 15.922454 9.663744 11.172047 10 C 3.887105 2.915425 5.698576 1.419184 2.504562 11 C 2.844129 3.114267 6.393889 2.410052 3.874071 12 C 3.703290 2.998199 6.426211 2.422169 1.459873 13 C 5.037008 2.384146 4.154574 2.433388 2.965713 14 C 3.928298 4.109402 6.403896 2.846487 5.075143 15 C 1.762454 4.166305 7.871241 3.063332 4.337482 16 C 5.238799 1.364746 3.600349 3.753892 3.539512 17 C 6.284823 3.627386 3.624661 2.758747 3.708713 18 C 2.548824 6.285630 10.032659 4.471579 5.697667 19 C 6.538309 2.337802 2.354254 4.885958 4.586407 20 C 7.423567 4.119942 2.364965 4.149191 4.718460 21 C 5.985425 3.905276 6.221606 4.234859 1.345203 22 C 1.721460 6.022062 10.187656 5.204082 5.909902 23 C 7.501043 3.592535 1.356798 5.005087 5.060516 24 C 3.993270 7.675116 11.210998 5.281413 6.661329 25 C 7.115493 5.485280 6.798082 4.070420 2.101759 26 C 4.712139 8.726378 12.489477 6.608837 7.690189 27 C 4.999962 8.160298 11.209322 5.074527 6.871110 28 C 6.088573 10.015967 13.614315 7.549689 8.734196 29 C 6.316513 9.525702 12.445454 6.244549 8.019667 30 C 6.786191 10.383364 13.601989 7.398949 8.888656 31 C 8.209578 11.777795 14.873511 8.628242 10.132180 32 H 2.761944 2.356612 6.094540 3.318340 4.147240 33 H 3.303897 3.915114 7.479960 2.615933 2.075757 34 H 3.441456 2.342313 6.381178 3.369645 2.062357 35 H 4.414251 4.976045 6.960368 2.572095 5.250748 36 H 4.788242 3.915099 5.469051 3.134105 5.231677 37 H 3.816759 4.604586 7.083280 3.874190 5.978665 38 H 5.253002 4.654370 6.452164 0.974576 2.468660 39 H 6.512976 4.509439 4.500664 2.342682 3.894706 40 H 6.930486 2.568393 2.614887 5.857455 5.288623 41 H 8.378977 5.201979 2.606506 4.763114 5.505946 42 H 5.888525 3.524882 6.223875 4.903089 2.134261 43 H 2.449932 6.825130 11.139150 6.249949 6.737187 44 H 8.049472 6.490669 7.323497 4.672367 3.141899 45 H 4.438912 8.660423 12.691380 7.064198 7.844623 46 H 4.944243 7.590959 10.325755 4.218798 6.330977 47 H 6.779510 10.845008 14.584959 8.562489 9.578936 48 H 7.139696 10.031176 12.597585 6.433545 8.398678 6 7 8 9 10 6 N 0.000000 7 N 5.141082 0.000000 8 N 6.993420 2.253811 0.000000 9 N 7.631904 10.791150 12.750257 0.000000 10 C 3.272555 3.029703 4.547404 10.468829 0.000000 11 C 2.509023 4.507306 5.995266 10.086315 1.572591 12 C 3.610741 2.451848 3.621136 10.502097 1.553909 13 C 4.718704 3.509455 4.505747 11.928371 1.544093 14 C 3.052110 5.458049 7.104636 10.146827 2.575666 15 C 1.297267 4.934230 6.527014 8.889946 2.581554 16 C 5.558171 4.403018 4.806647 13.009789 2.587562 17 C 5.559766 3.801054 4.840958 12.355337 2.560950 18 C 1.383288 6.040150 7.777373 6.869489 4.487344 19 C 6.889046 5.338651 5.389311 14.314517 3.880291 20 C 6.892063 4.839456 5.416683 13.713139 3.858457 21 C 6.086382 2.205894 1.326092 12.343490 3.638211 22 C 2.316202 6.519187 7.958147 7.771442 4.852160 23 C 7.437521 5.491609 5.648459 14.607128 4.341779 24 C 2.466873 6.764668 8.630625 5.395526 5.608792 25 C 6.444616 1.323860 1.357971 11.813949 4.189019 26 C 3.756355 7.836732 9.571436 4.829780 6.857905 27 C 2.855797 6.716401 8.774352 4.829868 5.735580 28 C 4.896185 8.721791 10.522932 3.507736 7.974212 29 C 4.242554 7.726267 9.800581 3.506016 7.028515 30 C 5.098237 8.678394 10.634870 2.584855 8.055805 31 C 6.493071 9.817761 11.780296 1.157002 9.377740 32 H 3.328104 5.026134 6.162744 10.956618 2.149152 33 H 2.983109 2.743947 4.154167 9.524326 2.165550 34 H 4.088289 3.318494 3.923050 11.169151 2.198138 35 H 2.846785 5.374125 7.257099 9.390693 2.864587 36 H 4.092453 5.601505 7.084670 11.126093 2.791380 37 H 3.266574 6.453046 8.053206 10.161163 3.518110 38 H 3.834304 1.973405 4.103718 9.826370 1.956699 39 H 5.353733 3.638327 5.052936 11.685808 2.729539 40 H 7.611289 6.170848 5.945832 15.137226 4.740377 41 H 7.635159 5.408758 6.000887 14.138325 4.724658 42 H 6.433950 3.234695 2.151947 12.941149 4.036734 43 H 3.358716 7.380170 8.697335 7.737614 5.870067 44 H 7.151036 2.103896 2.153658 11.981235 5.029107 45 H 4.115543 8.152935 9.711359 5.627012 7.109690 46 H 2.486031 6.104426 8.249016 5.641738 5.014198 47 H 5.857491 9.605515 11.313972 3.494224 8.927219 48 H 4.869846 7.952361 10.098988 3.491492 7.384812 11 12 13 14 15 11 C 0.000000 12 C 2.562631 0.000000 13 C 2.542537 2.549558 0.000000 14 C 1.539172 3.932055 3.093513 0.000000 15 C 1.512453 2.930762 3.901577 2.502090 0.000000 16 C 3.174614 3.132066 1.395677 3.834123 4.511997 17 C 3.590803 3.659299 1.399136 3.658198 4.953513 18 C 3.695122 4.487617 5.961285 4.310443 2.230987 19 C 4.453954 4.436380 2.456090 4.850982 5.848138 20 C 4.764583 4.830074 2.446700 4.707017 6.203762 21 C 4.949665 2.543913 3.695838 6.185605 5.467022 22 C 3.929660 4.617954 6.231682 4.778406 2.449276 23 C 5.084285 5.113201 2.797787 5.190489 6.550182 24 C 4.966722 5.618575 7.113136 5.370301 3.598262 25 C 5.706935 3.501402 4.345322 6.663084 6.191988 26 C 6.195900 6.682143 8.375229 6.678779 4.743796 27 C 5.261367 5.970116 7.188391 5.388298 4.146945 28 C 7.393198 7.832466 9.497000 7.754380 5.994951 29 C 6.626964 7.232576 8.464592 6.670660 5.533700 30 C 7.586074 8.081513 9.544290 7.757970 6.333008 31 C 8.961573 9.407920 10.850256 9.064805 7.743331 32 H 1.091128 2.836228 2.644287 2.146260 2.104015 33 H 2.800854 1.090197 3.483045 4.166114 2.589688 34 H 2.788965 1.087576 2.842414 4.265685 3.152302 35 H 2.179083 4.224662 3.571448 1.089177 2.774718 36 H 2.179190 4.269065 2.722453 1.091360 3.454996 37 H 2.165820 4.721563 4.029501 1.091909 2.720127 38 H 3.241040 2.429807 2.772655 3.812393 3.779636 39 H 3.790320 3.894501 2.135630 3.685543 4.996080 40 H 5.160314 5.119950 3.429911 5.620453 6.481493 41 H 5.645564 5.732822 3.428767 5.412448 7.060314 42 H 5.136160 2.881456 3.983725 6.454390 5.649857 43 H 4.959772 5.498497 7.229866 5.811419 3.506213 44 H 6.559179 4.484554 5.153192 7.389140 7.030567 45 H 6.377998 6.788526 8.605629 7.007511 4.871539 46 H 4.621930 5.460219 6.393420 4.596252 3.751450 47 H 8.326593 8.690007 10.456583 8.740987 6.885892 48 H 7.090666 7.713377 8.743838 6.976601 6.163054 16 17 18 19 20 16 C 0.000000 17 C 2.368593 0.000000 18 C 6.682877 6.886062 0.000000 19 C 1.385022 2.784668 8.040532 0.000000 20 C 2.755715 1.393062 8.216986 2.425387 0.000000 21 C 3.859085 4.377715 6.852968 4.637244 5.083277 22 C 6.685859 7.345710 1.372867 8.033487 8.605991 23 C 2.362194 2.383305 8.694628 1.384697 1.383697 24 C 7.970850 7.886435 1.474075 9.322486 9.252283 25 C 5.024481 4.473133 7.289444 5.723771 5.231215 26 C 9.151292 9.216154 2.513464 10.519725 10.581785 27 C 8.227171 7.729928 2.493503 9.528373 9.095560 28 C 10.362960 10.231720 3.785482 11.724843 11.610927 29 C 9.553830 8.910403 3.773475 10.840937 10.268611 30 C 10.551793 10.102049 4.284653 11.878963 11.476262 31 C 11.903223 11.329775 5.712500 13.217678 12.696116 32 H 2.753812 3.866770 4.311794 3.981517 4.834145 33 H 4.159670 4.514242 3.660173 5.494385 5.773938 34 H 2.918595 4.135836 4.818899 4.194699 5.134737 35 H 4.573140 3.876412 4.149649 5.588475 5.018513 36 H 3.367408 3.037875 5.377120 4.147762 3.872623 37 H 4.541405 4.657772 4.309213 5.500186 5.597059 38 H 4.065230 2.943244 4.990191 5.127148 4.267927 39 H 3.350930 1.081201 6.701478 3.865835 2.141079 40 H 2.152862 3.866358 8.680537 1.081750 3.410067 41 H 3.837921 2.163960 8.988230 3.400373 1.082260 42 H 3.774946 4.845972 7.123246 4.478743 5.428685 43 H 7.599097 8.382049 2.217736 8.934042 9.627547 44 H 5.918855 5.044910 7.994233 6.521495 5.716992 45 H 9.238875 9.571105 2.744987 10.610783 10.912381 46 H 7.510853 6.817446 2.688549 8.763825 8.165636 47 H 11.269509 11.239339 4.655931 12.640897 12.618390 48 H 9.920819 9.025930 4.638571 11.154300 10.350753 21 22 23 24 25 21 C 0.000000 22 C 6.898589 0.000000 23 C 5.171431 8.876722 0.000000 24 C 7.852359 2.540282 9.867335 0.000000 25 C 2.101905 7.696871 5.786734 7.987595 0.000000 26 C 8.793573 3.024617 11.142630 1.405780 8.992603 27 C 8.143955 3.784794 9.883210 1.404848 7.942572 28 C 9.854342 4.408888 12.266689 2.429856 9.840354 29 C 9.277278 4.965249 11.130381 2.430311 8.886668 30 C 10.081599 5.223778 12.268952 2.810672 9.797975 31 C 11.313966 6.627324 13.549929 4.238525 10.882026 32 H 4.999568 4.211927 4.849048 5.697632 6.107890 33 H 3.196050 3.859209 6.152326 4.696172 3.874366 34 H 2.648338 4.637580 5.126551 6.088605 4.151855 35 H 6.471760 4.911751 5.742911 4.961411 6.620434 36 H 6.225008 5.797541 4.331306 6.438229 6.694809 37 H 7.057174 4.636869 5.940759 5.374512 7.671398 38 H 3.718518 5.721225 5.170661 5.694364 3.200376 39 H 4.744980 7.351116 3.363811 7.535603 4.395911 40 H 5.150275 8.522635 2.160998 10.024959 6.469004 41 H 5.860880 9.479957 2.144594 9.929800 5.695882 42 H 1.078894 6.963637 5.243478 8.237025 3.158491 43 H 7.634784 1.078035 9.841544 2.948055 8.501839 44 H 3.144854 8.514431 6.401660 8.551830 1.079281 45 H 8.852199 2.726040 11.352063 2.165955 9.273596 46 H 7.649817 4.059804 9.018544 2.149632 7.359038 47 H 10.641424 5.062221 13.234847 3.409648 10.682062 48 H 9.678643 5.905520 11.314177 3.410253 9.080245 26 27 28 29 30 26 C 0.000000 27 C 2.414834 0.000000 28 C 1.385473 2.789792 0.000000 29 C 2.789864 1.387114 2.427219 0.000000 30 C 2.415174 2.415022 1.404605 1.402772 0.000000 31 C 3.720383 3.721255 2.454510 2.453984 1.427854 32 H 6.817939 6.162838 8.090078 7.544851 8.415641 33 H 5.694913 5.113547 6.821751 6.343099 7.110019 34 H 7.048638 6.633377 8.286715 7.935953 8.687787 35 H 6.332231 4.720371 7.274548 5.918497 7.103977 36 H 7.758875 6.391697 8.823011 7.643427 8.779490 37 H 6.591292 5.509751 7.682724 6.774201 7.769195 38 H 6.959834 5.448191 7.836728 6.524934 7.652843 39 H 8.896119 7.202736 9.805779 8.292811 9.543287 40 H 11.162982 10.337311 12.415540 11.676315 12.658717 41 H 11.287603 9.642584 12.246103 10.741750 12.004146 42 H 9.113922 8.680063 10.253138 9.868596 10.605460 43 H 2.914800 4.326121 4.250067 5.324141 5.299696 44 H 9.549970 8.365614 10.286093 9.191748 10.126404 45 H 1.082572 3.403868 2.126672 3.872297 3.387695 46 H 3.393938 1.081348 3.871127 2.141800 3.395485 47 H 2.144139 3.872497 1.082707 3.408904 2.159773 48 H 3.872722 2.146010 3.409158 1.082859 2.157961 31 32 33 34 35 31 C 0.000000 32 H 9.816665 0.000000 33 H 8.431188 3.259494 0.000000 34 H 10.052032 2.637939 1.772250 0.000000 35 H 8.346300 3.059307 4.294703 4.783236 0.000000 36 H 10.061894 2.491832 4.735317 4.557257 1.773204 37 H 9.077958 2.463600 4.862397 4.900109 1.771085 38 H 8.826511 4.056004 2.616542 3.479251 3.522509 39 H 10.703270 4.332316 4.559937 4.597198 3.588504 40 H 14.023365 4.505021 6.169575 4.676163 6.453027 41 H 13.163724 5.810213 6.624689 6.130391 5.576463 42 H 11.882866 4.959420 3.580593 2.549171 6.896537 43 H 6.632237 5.139536 4.705864 5.420203 5.962709 44 H 11.115191 7.043179 4.769149 5.203180 7.228073 45 H 4.579279 6.847938 5.810887 6.996130 6.818722 46 H 4.593084 5.608646 4.731559 6.209845 3.816448 47 H 2.678566 8.961947 7.657673 9.079606 8.307330 48 H 2.678058 8.074339 6.890056 8.506160 6.105435 36 37 38 39 40 36 H 0.000000 37 H 1.768138 0.000000 38 H 4.025419 4.843051 0.000000 39 H 3.204391 4.743240 2.455276 0.000000 40 H 4.944107 6.138224 6.103925 4.947524 0.000000 41 H 4.541278 6.303668 4.809502 2.486210 4.298279 42 H 6.476647 7.225266 4.542318 5.391859 4.778438 43 H 6.824250 5.587746 6.720034 8.410623 9.353667 44 H 7.394895 8.428807 3.730057 4.805770 7.301338 45 H 8.086321 6.852378 7.423790 9.362505 11.165818 46 H 5.536898 4.835976 4.641729 6.235005 9.624313 47 H 9.818789 8.623266 8.827008 10.841021 13.292983 48 H 7.871014 7.145344 6.671668 8.304611 12.046519 41 42 43 44 45 41 H 0.000000 42 H 6.296041 0.000000 43 H 10.521263 7.627170 0.000000 44 H 6.001674 4.172388 9.320402 0.000000 45 H 11.690347 9.052505 2.250553 9.909305 0.000000 46 H 8.662284 8.240987 4.806640 7.762836 4.299287 47 H 13.276975 10.994260 4.691939 11.129997 2.445367 48 H 10.721360 10.352126 6.344436 9.278723 4.955135 46 47 48 46 H 0.000000 47 H 4.953833 0.000000 48 H 2.469433 4.304959 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699166 0.0615230 0.0587259 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.6956846372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.57D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000090 0.000338 -0.000264 Rot= 1.000000 0.000249 0.000017 -0.000032 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3037 2598. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1441 431. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532615 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067188 0.000137620 -0.000005891 2 9 -0.000020285 -0.000029531 0.000019718 3 9 -0.000155937 -0.000016306 -0.000036772 4 8 -0.000129894 0.000127630 0.000071906 5 7 0.000038164 -0.000073706 0.000097479 6 7 0.000227033 0.000106398 -0.000164547 7 7 0.000280962 0.000038654 -0.000068747 8 7 -0.000152824 0.000363174 0.000105108 9 7 0.000133569 0.000066962 0.000050216 10 6 -0.000083222 -0.000132092 0.000123805 11 6 0.000044853 0.000099483 -0.000064964 12 6 -0.000043357 -0.000042265 -0.000131644 13 6 0.000074298 0.000075878 -0.000072946 14 6 -0.000028597 0.000007624 0.000049440 15 6 -0.000153575 -0.000154882 0.000162706 16 6 0.000034353 0.000006848 0.000034734 17 6 0.000035538 0.000013704 0.000020352 18 6 -0.000071912 0.000091144 0.000036447 19 6 -0.000089427 0.000000162 -0.000030732 20 6 -0.000030248 0.000008289 -0.000047753 21 6 0.000048930 -0.000163831 0.000008125 22 6 -0.000033581 -0.000121113 -0.000037838 23 6 0.000207863 -0.000002765 0.000081896 24 6 0.000024883 -0.000007077 0.000005902 25 6 -0.000101869 -0.000239246 -0.000148197 26 6 -0.000022946 -0.000039332 0.000026485 27 6 -0.000036073 -0.000080644 0.000155625 28 6 0.000016264 0.000041963 -0.000111394 29 6 0.000021281 0.000030561 -0.000058134 30 6 0.000032619 0.000008502 0.000206701 31 6 -0.000124955 -0.000090116 -0.000188975 32 1 0.000018611 -0.000042547 0.000004379 33 1 -0.000010117 0.000052152 0.000007774 34 1 0.000044642 -0.000022575 0.000000313 35 1 -0.000009364 0.000007840 -0.000013358 36 1 -0.000007904 -0.000015736 -0.000006050 37 1 0.000029544 -0.000011121 -0.000019664 38 1 -0.000017758 -0.000069154 0.000007844 39 1 0.000011771 0.000004309 -0.000030570 40 1 0.000019677 -0.000002531 0.000009080 41 1 0.000026698 0.000009712 -0.000003100 42 1 -0.000002251 0.000014266 0.000015913 43 1 0.000076873 -0.000024688 0.000020254 44 1 -0.000005160 0.000017463 0.000018137 45 1 -0.000072408 0.000004801 -0.000039438 46 1 -0.000006855 0.000036609 -0.000050590 47 1 0.000012723 0.000014217 -0.000018590 48 1 0.000016556 -0.000004707 0.000009558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363174 RMS 0.000085606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225223 RMS 0.000053610 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 DE= -8.83D-07 DEPred=-7.57D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.42D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 1 ITU= 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00021 0.00164 0.00224 0.00294 0.00596 Eigenvalues --- 0.00679 0.00902 0.01005 0.01329 0.01466 Eigenvalues --- 0.01517 0.01705 0.01714 0.01908 0.02048 Eigenvalues --- 0.02074 0.02111 0.02121 0.02125 0.02145 Eigenvalues --- 0.02156 0.02165 0.02179 0.02187 0.02218 Eigenvalues --- 0.02229 0.02262 0.02280 0.02284 0.02320 Eigenvalues --- 0.02354 0.02410 0.02470 0.02920 0.03853 Eigenvalues --- 0.04257 0.04833 0.04975 0.05103 0.05425 Eigenvalues --- 0.05534 0.05617 0.05809 0.05989 0.06473 Eigenvalues --- 0.07939 0.08154 0.08797 0.09203 0.11159 Eigenvalues --- 0.11222 0.13554 0.14708 0.15340 0.15798 Eigenvalues --- 0.15960 0.15978 0.16001 0.16011 0.16012 Eigenvalues --- 0.16033 0.16051 0.16136 0.16881 0.17207 Eigenvalues --- 0.17989 0.18384 0.18907 0.19483 0.21550 Eigenvalues --- 0.21943 0.22154 0.22556 0.23156 0.23634 Eigenvalues --- 0.24009 0.24131 0.24498 0.24817 0.24961 Eigenvalues --- 0.25026 0.25300 0.25535 0.26073 0.26661 Eigenvalues --- 0.27291 0.28420 0.28732 0.30512 0.31158 Eigenvalues --- 0.31612 0.32334 0.32590 0.34351 0.34442 Eigenvalues --- 0.34644 0.34769 0.34863 0.34995 0.35412 Eigenvalues --- 0.35558 0.35622 0.35652 0.35697 0.35716 Eigenvalues --- 0.35789 0.35946 0.36055 0.36251 0.36893 Eigenvalues --- 0.37929 0.39432 0.40233 0.41806 0.42420 Eigenvalues --- 0.42687 0.42963 0.44040 0.44353 0.44578 Eigenvalues --- 0.45209 0.45716 0.46675 0.47299 0.47537 Eigenvalues --- 0.47891 0.48231 0.48555 0.49695 0.50534 Eigenvalues --- 0.51106 0.51743 0.54342 0.57298 0.60521 Eigenvalues --- 0.63596 0.93734 1.34701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 RFO step: Lambda=-3.56001392D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.06001 -1.14059 -0.12543 0.13208 0.07393 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00126082 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33056 -0.00004 -0.00006 -0.00022 -0.00028 3.33028 R2 3.25309 0.00002 -0.00011 -0.00001 -0.00012 3.25297 R3 2.57900 0.00002 -0.00002 -0.00000 -0.00002 2.57897 R4 2.56398 0.00016 0.00004 0.00036 0.00040 2.56437 R5 2.68187 -0.00011 0.00008 -0.00007 0.00001 2.68188 R6 1.84168 -0.00007 -0.00000 0.00010 0.00009 1.84177 R7 2.57194 0.00007 -0.00006 0.00017 0.00011 2.57205 R8 2.75876 -0.00009 0.00009 0.00014 0.00023 2.75899 R9 2.54206 0.00005 -0.00004 -0.00012 -0.00016 2.54190 R10 2.45148 0.00023 0.00005 0.00012 0.00017 2.45165 R11 2.61404 -0.00004 0.00003 -0.00001 0.00002 2.61406 R12 2.50173 0.00006 -0.00003 -0.00002 -0.00005 2.50168 R13 2.50595 0.00021 0.00006 0.00019 0.00025 2.50620 R14 2.56619 0.00014 0.00005 0.00008 0.00013 2.56632 R15 2.18642 0.00012 0.00004 -0.00003 0.00000 2.18642 R16 2.97177 -0.00005 -0.00010 -0.00005 -0.00015 2.97162 R17 2.93646 -0.00010 -0.00001 -0.00002 -0.00003 2.93643 R18 2.91791 -0.00011 -0.00012 0.00010 -0.00002 2.91789 R19 2.90861 -0.00000 -0.00002 0.00003 0.00001 2.90862 R20 2.85812 -0.00002 -0.00001 -0.00006 -0.00007 2.85805 R21 2.06193 0.00001 0.00000 0.00006 0.00007 2.06200 R22 2.06017 0.00000 -0.00001 0.00004 0.00003 2.06021 R23 2.05522 -0.00001 0.00001 -0.00003 -0.00002 2.05521 R24 2.63745 0.00005 -0.00007 0.00019 0.00012 2.63757 R25 2.64398 -0.00001 0.00003 -0.00005 -0.00002 2.64396 R26 2.05825 0.00001 0.00003 -0.00004 -0.00001 2.05824 R27 2.06237 0.00001 -0.00000 0.00007 0.00007 2.06244 R28 2.06341 0.00002 0.00000 0.00004 0.00004 2.06345 R29 2.61731 0.00004 0.00001 0.00014 0.00015 2.61746 R30 2.63251 -0.00002 -0.00001 0.00007 0.00007 2.63257 R31 2.04317 0.00003 -0.00001 0.00003 0.00002 2.04319 R32 2.59434 0.00002 -0.00002 0.00001 -0.00001 2.59434 R33 2.78560 -0.00001 -0.00005 0.00001 -0.00005 2.78555 R34 2.61670 -0.00001 -0.00002 -0.00016 -0.00019 2.61651 R35 2.04421 -0.00001 0.00000 -0.00002 -0.00002 2.04419 R36 2.61481 0.00002 0.00003 -0.00007 -0.00004 2.61477 R37 2.04517 -0.00000 -0.00000 -0.00004 -0.00004 2.04513 R38 2.03881 0.00001 -0.00002 0.00007 0.00005 2.03887 R39 2.03719 0.00007 -0.00003 0.00003 -0.00000 2.03719 R40 2.65654 -0.00006 0.00004 -0.00005 -0.00001 2.65653 R41 2.65478 -0.00006 -0.00001 -0.00012 -0.00013 2.65465 R42 2.03955 0.00000 -0.00000 0.00002 0.00002 2.03956 R43 2.61816 0.00010 0.00001 0.00005 0.00006 2.61823 R44 2.04576 -0.00003 -0.00000 0.00011 0.00010 2.04587 R45 2.62127 0.00006 -0.00000 0.00010 0.00010 2.62136 R46 2.04345 0.00003 0.00002 0.00003 0.00005 2.04350 R47 2.65432 -0.00007 0.00001 -0.00012 -0.00011 2.65421 R48 2.04602 0.00000 -0.00002 0.00001 -0.00001 2.04601 R49 2.65086 -0.00000 0.00004 -0.00008 -0.00004 2.65082 R50 2.04631 -0.00001 -0.00002 0.00001 -0.00001 2.04630 R51 2.69825 0.00005 -0.00003 0.00019 0.00016 2.69841 A1 1.55914 -0.00000 0.00003 0.00003 0.00005 1.55920 A2 1.88875 -0.00004 -0.00003 -0.00006 -0.00009 1.88867 A3 2.10637 -0.00018 0.00009 -0.00008 0.00001 2.10638 A4 1.90585 0.00005 -0.00002 0.00016 0.00014 1.90599 A5 2.27094 0.00013 -0.00007 -0.00008 -0.00015 2.27079 A6 1.96575 -0.00008 -0.00007 0.00002 -0.00005 1.96570 A7 1.79820 -0.00006 0.00004 -0.00019 -0.00015 1.79806 A8 1.79918 -0.00013 -0.00007 -0.00010 -0.00016 1.79901 A9 1.87130 0.00007 0.00004 -0.00016 -0.00011 1.87119 A10 1.90295 -0.00008 0.00006 -0.00055 -0.00049 1.90246 A11 1.92572 -0.00010 0.00004 -0.00009 -0.00005 1.92567 A12 1.92157 -0.00001 -0.00005 0.00037 0.00032 1.92189 A13 1.90810 0.00003 0.00008 0.00020 0.00028 1.90838 A14 1.93323 0.00009 -0.00017 0.00022 0.00005 1.93327 A15 1.94998 0.00000 0.00009 -0.00014 -0.00005 1.94993 A16 1.98256 0.00001 0.00004 0.00003 0.00008 1.98264 A17 1.85288 0.00001 0.00001 0.00036 0.00037 1.85324 A18 1.92249 0.00000 0.00012 0.00010 0.00023 1.92272 A19 1.88774 -0.00001 -0.00020 -0.00008 -0.00028 1.88746 A20 1.86238 -0.00001 -0.00010 -0.00028 -0.00038 1.86200 A21 1.96128 -0.00019 0.00001 0.00004 0.00004 1.96133 A22 1.88673 -0.00001 0.00001 -0.00017 -0.00016 1.88658 A23 1.87108 0.00012 -0.00008 0.00001 -0.00007 1.87101 A24 1.89722 0.00007 0.00017 0.00023 0.00041 1.89763 A25 1.94464 0.00005 -0.00004 -0.00011 -0.00015 1.94449 A26 1.90129 -0.00004 -0.00008 -0.00001 -0.00009 1.90119 A27 2.15116 0.00013 -0.00014 0.00018 0.00004 2.15119 A28 2.10950 -0.00016 0.00013 -0.00014 -0.00001 2.10949 A29 2.02250 0.00003 0.00001 -0.00004 -0.00003 2.02247 A30 1.93460 -0.00001 0.00017 -0.00020 -0.00004 1.93456 A31 1.93247 0.00001 -0.00002 0.00002 0.00000 1.93247 A32 1.91349 0.00003 -0.00000 0.00030 0.00029 1.91378 A33 1.89924 -0.00001 -0.00007 -0.00005 -0.00012 1.89913 A34 1.89521 -0.00001 -0.00006 -0.00008 -0.00014 1.89507 A35 1.88782 -0.00001 -0.00002 0.00002 -0.00000 1.88782 A36 1.97685 0.00002 0.00000 0.00001 0.00002 1.97687 A37 2.10084 -0.00002 -0.00008 -0.00019 -0.00027 2.10057 A38 2.20487 0.00000 0.00006 0.00019 0.00025 2.20512 A39 2.08501 0.00006 -0.00008 0.00020 0.00013 2.08514 A40 2.03263 -0.00002 0.00005 -0.00018 -0.00013 2.03250 A41 2.16555 -0.00004 0.00003 -0.00003 -0.00000 2.16555 A42 2.13610 0.00001 -0.00001 0.00002 0.00002 2.13611 A43 2.06472 0.00001 0.00019 -0.00002 0.00017 2.06489 A44 2.08233 -0.00002 -0.00018 -0.00000 -0.00018 2.08215 A45 1.99594 0.00005 0.00002 -0.00008 -0.00005 1.99588 A46 2.08311 -0.00004 0.00002 -0.00004 -0.00001 2.08310 A47 2.20412 -0.00001 -0.00005 0.00011 0.00007 2.20419 A48 2.04289 -0.00000 -0.00003 -0.00006 -0.00009 2.04280 A49 2.11303 -0.00002 -0.00002 -0.00009 -0.00011 2.11292 A50 2.12726 0.00002 0.00005 0.00015 0.00020 2.12746 A51 2.06391 -0.00002 -0.00003 -0.00004 -0.00007 2.06384 A52 2.11875 -0.00002 -0.00008 -0.00005 -0.00014 2.11862 A53 2.10052 0.00004 0.00011 0.00010 0.00020 2.10073 A54 1.92560 0.00003 0.00004 -0.00004 -0.00000 1.92559 A55 2.14699 -0.00000 -0.00006 0.00013 0.00007 2.14707 A56 2.21058 -0.00003 0.00002 -0.00009 -0.00007 2.21051 A57 1.92701 0.00001 -0.00000 0.00004 0.00004 1.92705 A58 2.10088 0.00003 -0.00007 0.00016 0.00010 2.10097 A59 2.25524 -0.00005 0.00007 -0.00019 -0.00012 2.25512 A60 2.06558 -0.00001 -0.00001 -0.00007 -0.00008 2.06550 A61 2.08218 -0.00002 -0.00002 -0.00007 -0.00009 2.08209 A62 2.13542 0.00003 0.00003 0.00014 0.00017 2.13559 A63 2.12140 0.00002 -0.00001 0.00018 0.00018 2.12158 A64 2.09445 -0.00000 -0.00000 -0.00006 -0.00007 2.09439 A65 2.06733 -0.00001 0.00001 -0.00012 -0.00011 2.06722 A66 1.99594 0.00012 -0.00000 0.00017 0.00017 1.99610 A67 2.12708 -0.00004 0.00001 0.00003 0.00004 2.12712 A68 2.16017 -0.00008 -0.00001 -0.00020 -0.00021 2.15996 A69 2.11251 0.00001 -0.00002 0.00001 -0.00000 2.11251 A70 2.10250 -0.00008 0.00000 -0.00003 -0.00002 2.10248 A71 2.06817 0.00007 0.00001 0.00001 0.00003 2.06820 A72 2.11228 0.00002 0.00003 0.00005 0.00008 2.11236 A73 2.07884 0.00004 0.00006 -0.00000 0.00006 2.07890 A74 2.09207 -0.00006 -0.00010 -0.00004 -0.00014 2.09193 A75 2.09279 0.00001 -0.00002 0.00017 0.00014 2.09293 A76 2.09651 0.00002 -0.00006 -0.00001 -0.00007 2.09643 A77 2.09389 -0.00003 0.00008 -0.00015 -0.00007 2.09382 A78 2.09281 0.00000 -0.00006 0.00012 0.00006 2.09287 A79 2.09695 0.00002 -0.00000 0.00005 0.00005 2.09700 A80 2.09342 -0.00002 0.00006 -0.00017 -0.00011 2.09331 A81 2.08865 -0.00002 0.00005 -0.00022 -0.00017 2.08848 A82 2.09652 0.00006 0.00002 0.00020 0.00022 2.09674 A83 2.09802 -0.00004 -0.00007 0.00002 -0.00005 2.09796 A84 3.14365 -0.00022 0.00160 -0.00317 -0.00157 3.14208 A85 3.14275 -0.00007 -0.00264 0.00215 -0.00049 3.14227 D1 0.01157 -0.00007 0.00031 -0.00117 -0.00086 0.01071 D2 3.11738 -0.00006 -0.00002 -0.00073 -0.00075 3.11663 D3 -0.00579 0.00007 -0.00021 0.00101 0.00080 -0.00499 D4 -3.13641 0.00004 -0.00061 0.00043 -0.00018 -3.13659 D5 -2.77645 0.00000 -0.00121 -0.00038 -0.00158 -2.77803 D6 -0.69650 -0.00002 -0.00120 -0.00033 -0.00153 -0.69803 D7 1.43032 -0.00002 -0.00135 -0.00047 -0.00182 1.42850 D8 -3.13770 -0.00009 0.00007 -0.00067 -0.00060 -3.13831 D9 -0.00255 -0.00007 -0.00010 -0.00085 -0.00095 -0.00351 D10 -1.00765 0.00004 0.00090 0.00074 0.00164 -1.00600 D11 1.08602 0.00000 0.00113 0.00094 0.00207 1.08810 D12 3.13326 0.00002 0.00100 0.00085 0.00185 3.13511 D13 2.14190 0.00002 0.00111 0.00096 0.00208 2.14397 D14 -2.04761 -0.00002 0.00134 0.00116 0.00250 -2.04511 D15 -0.00038 0.00000 0.00121 0.00107 0.00228 0.00190 D16 -0.00023 0.00002 0.00015 0.00031 0.00046 0.00023 D17 -3.13717 0.00002 -0.00009 0.00015 0.00006 -3.13711 D18 3.13412 0.00003 -0.00004 0.00011 0.00007 3.13419 D19 -0.00282 0.00004 -0.00029 -0.00005 -0.00034 -0.00316 D20 -0.01397 0.00005 -0.00031 0.00098 0.00067 -0.01330 D21 -3.11724 0.00005 0.00004 0.00052 0.00056 -3.11668 D22 0.00954 0.00000 0.00015 -0.00018 -0.00003 0.00951 D23 -3.13817 -0.00004 0.00036 -0.00049 -0.00013 -3.13830 D24 0.00459 0.00011 0.00002 0.00114 0.00117 0.00576 D25 -3.13835 -0.00001 0.00006 -0.00001 0.00005 -3.13830 D26 0.00283 0.00005 -0.00013 0.00036 0.00023 0.00307 D27 3.13956 0.00004 0.00013 0.00053 0.00066 3.14022 D28 -0.00475 -0.00010 0.00006 -0.00097 -0.00091 -0.00566 D29 3.13822 0.00002 0.00002 0.00021 0.00023 3.13845 D30 -0.92095 -0.00001 -0.00021 0.00003 -0.00018 -0.92113 D31 1.26695 -0.00000 0.00006 0.00009 0.00015 1.26710 D32 -2.97513 -0.00001 -0.00003 -0.00001 -0.00004 -2.97517 D33 -2.98887 0.00004 -0.00028 0.00058 0.00030 -2.98857 D34 -0.80097 0.00005 -0.00001 0.00063 0.00062 -0.80035 D35 1.24014 0.00005 -0.00010 0.00053 0.00044 1.24057 D36 1.16679 -0.00007 -0.00009 -0.00006 -0.00015 1.16664 D37 -2.92849 -0.00007 0.00018 -0.00001 0.00018 -2.92831 D38 -0.88738 -0.00007 0.00009 -0.00010 -0.00001 -0.88739 D39 1.14229 -0.00011 -0.00009 -0.00077 -0.00085 1.14143 D40 -0.94529 -0.00002 -0.00023 -0.00073 -0.00096 -0.94624 D41 -3.04063 -0.00006 -0.00021 -0.00081 -0.00102 -3.04165 D42 -3.09253 -0.00007 -0.00003 -0.00106 -0.00109 -3.09362 D43 1.10309 0.00001 -0.00017 -0.00103 -0.00120 1.10189 D44 -0.99226 -0.00002 -0.00015 -0.00110 -0.00125 -0.99351 D45 -0.97998 0.00001 -0.00006 -0.00043 -0.00050 -0.98048 D46 -3.06756 0.00010 -0.00020 -0.00040 -0.00060 -3.06816 D47 1.12029 0.00006 -0.00019 -0.00047 -0.00066 1.11963 D48 -3.10448 0.00004 0.00006 -0.00047 -0.00041 -3.10489 D49 0.04625 0.00004 -0.00017 -0.00021 -0.00038 0.04587 D50 1.12483 -0.00001 -0.00007 -0.00034 -0.00041 1.12442 D51 -2.00762 -0.00000 -0.00030 -0.00009 -0.00038 -2.00800 D52 -0.99566 -0.00007 0.00004 -0.00107 -0.00103 -0.99668 D53 2.15508 -0.00006 -0.00018 -0.00082 -0.00100 2.15408 D54 1.13377 -0.00001 -0.00020 -0.00067 -0.00087 1.13290 D55 -0.97580 -0.00001 -0.00022 -0.00048 -0.00070 -0.97650 D56 -3.05737 -0.00002 -0.00018 -0.00070 -0.00088 -3.05825 D57 -1.08697 -0.00002 -0.00043 -0.00069 -0.00111 -1.08808 D58 3.08665 -0.00002 -0.00044 -0.00050 -0.00094 3.08571 D59 1.00508 -0.00003 -0.00040 -0.00072 -0.00112 1.00396 D60 -3.11628 -0.00000 -0.00026 -0.00036 -0.00062 -3.11690 D61 1.05733 0.00001 -0.00027 -0.00018 -0.00045 1.05689 D62 -1.02423 -0.00001 -0.00024 -0.00040 -0.00063 -1.02487 D63 1.92544 -0.00003 -0.00047 -0.00051 -0.00098 1.92446 D64 -1.25696 -0.00002 -0.00085 -0.00001 -0.00085 -1.25781 D65 -2.15525 -0.00002 -0.00021 -0.00059 -0.00080 -2.15604 D66 0.94554 -0.00001 -0.00059 -0.00009 -0.00068 0.94487 D67 -0.11012 -0.00004 -0.00044 -0.00078 -0.00123 -0.11134 D68 2.99067 -0.00003 -0.00082 -0.00028 -0.00111 2.98957 D69 0.00633 -0.00001 -0.00020 -0.00002 -0.00022 0.00610 D70 -3.13586 0.00000 -0.00022 0.00001 -0.00021 -3.13607 D71 3.13920 -0.00001 0.00002 -0.00027 -0.00025 3.13895 D72 -0.00299 -0.00000 -0.00000 -0.00023 -0.00024 -0.00322 D73 3.13595 -0.00000 0.00018 -0.00012 0.00005 3.13600 D74 0.00316 -0.00000 0.00024 -0.00008 0.00016 0.00332 D75 0.00285 0.00000 -0.00004 0.00011 0.00008 0.00293 D76 -3.12993 0.00000 0.00003 0.00015 0.00018 -3.12975 D77 -3.14087 0.00001 0.00001 0.00022 0.00023 -3.14064 D78 0.00141 0.00001 -0.00002 0.00012 0.00009 0.00151 D79 0.00130 0.00000 0.00003 0.00019 0.00022 0.00152 D80 -3.13960 -0.00000 -0.00000 0.00008 0.00008 -3.13952 D81 -0.00110 -0.00000 0.00005 0.00004 0.00008 -0.00102 D82 -3.14027 -0.00000 0.00002 -0.00009 -0.00007 -3.14034 D83 3.13160 -0.00000 -0.00001 -0.00000 -0.00002 3.13158 D84 -0.00757 -0.00000 -0.00004 -0.00013 -0.00017 -0.00775 D85 -0.00056 -0.00006 0.00009 -0.00071 -0.00062 -0.00118 D86 3.12882 -0.00003 0.00054 -0.00006 0.00047 3.12930 D87 -3.13553 -0.00001 -0.00014 -0.00037 -0.00051 -3.13604 D88 -0.00615 0.00001 0.00031 0.00027 0.00058 -0.00557 D89 3.07601 0.00001 -0.00004 -0.00015 -0.00019 3.07582 D90 -0.06619 0.00001 0.00013 0.00008 0.00020 -0.06599 D91 -0.07250 -0.00003 0.00019 -0.00050 -0.00031 -0.07280 D92 3.06848 -0.00004 0.00036 -0.00027 0.00009 3.06857 D93 -3.14155 0.00000 0.00004 0.00014 0.00018 -3.14137 D94 0.00068 -0.00000 -0.00002 -0.00002 -0.00004 0.00064 D95 -0.00065 0.00001 0.00007 0.00024 0.00032 -0.00033 D96 3.14158 0.00000 0.00001 0.00009 0.00010 -3.14151 D97 3.14146 -0.00000 -0.00008 -0.00024 -0.00032 3.14114 D98 -0.00077 0.00000 -0.00002 -0.00009 -0.00010 -0.00087 D99 -0.00252 -0.00000 -0.00005 -0.00012 -0.00017 -0.00269 D100 3.13843 0.00000 0.00001 0.00004 0.00005 3.13848 D101 3.13706 -0.00000 0.00021 0.00048 0.00069 3.13775 D102 -0.00823 -0.00001 0.00030 0.00073 0.00103 -0.00720 D103 -0.00393 0.00000 0.00004 0.00026 0.00030 -0.00363 D104 3.13397 -0.00001 0.00013 0.00051 0.00064 3.13461 D105 -3.13745 0.00001 -0.00026 -0.00044 -0.00070 -3.13815 D106 0.00207 0.00002 -0.00010 -0.00031 -0.00041 0.00165 D107 0.00355 0.00000 -0.00010 -0.00022 -0.00031 0.00323 D108 -3.14012 0.00001 0.00006 -0.00009 -0.00003 -3.14015 D109 0.00192 -0.00001 0.00003 -0.00006 -0.00004 0.00188 D110 3.14125 -0.00000 0.00003 -0.00009 -0.00006 3.14119 D111 -3.13605 0.00000 -0.00006 -0.00030 -0.00036 -3.13642 D112 0.00328 0.00001 -0.00005 -0.00033 -0.00038 0.00289 D113 -0.00116 -0.00000 0.00008 -0.00002 0.00006 -0.00111 D114 3.14022 -0.00001 0.00007 0.00015 0.00022 3.14044 D115 -3.14066 -0.00001 -0.00008 -0.00015 -0.00023 -3.14089 D116 0.00072 -0.00001 -0.00009 0.00002 -0.00006 0.00065 D117 0.00055 0.00001 -0.00004 -0.00018 -0.00023 0.00033 D118 3.14059 0.00001 0.00001 -0.00023 -0.00022 3.14038 D119 -3.13878 0.00001 -0.00005 -0.00016 -0.00021 -3.13898 D120 0.00126 0.00001 0.00001 -0.00020 -0.00019 0.00107 D121 -0.00093 -0.00001 -0.00001 0.00023 0.00022 -0.00071 D122 -3.14097 -0.00001 -0.00007 0.00027 0.00021 -3.14076 D123 3.14088 -0.00000 0.00000 0.00005 0.00005 3.14093 D124 0.00084 -0.00000 -0.00006 0.00010 0.00004 0.00088 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005641 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-1.098131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752074 -1.747184 2.527009 2 9 0 -3.576077 -1.171961 1.738379 3 9 0 -7.065687 -1.177102 -1.397929 4 8 0 -0.922150 0.316654 -1.302467 5 7 0 -2.138719 2.071766 0.739249 6 7 0 1.560454 -1.012664 0.202769 7 7 0 -1.827285 2.813389 -0.358715 8 7 0 -3.444458 3.830487 0.837375 9 7 0 8.720235 0.906932 -1.614762 10 6 0 -1.589246 -0.199911 -0.161308 11 6 0 -0.888911 -1.557400 0.212260 12 6 0 -1.449213 0.813317 1.008453 13 6 0 -3.076416 -0.463141 -0.482590 14 6 0 -0.814554 -2.510840 -0.993759 15 6 0 0.483190 -1.382513 0.823941 16 6 0 -3.991705 -0.932857 0.460654 17 6 0 -3.582008 -0.246821 -1.769110 18 6 0 2.666950 -0.975854 1.032126 19 6 0 -5.327233 -1.180703 0.189663 20 6 0 -4.916083 -0.479977 -2.095612 21 6 0 -3.104048 2.697331 1.436494 22 6 0 2.414097 -1.344522 2.330164 23 6 0 -5.761826 -0.943338 -1.103355 24 6 0 3.971525 -0.570031 0.478761 25 6 0 -2.639551 3.853699 -0.256179 26 6 0 5.108854 -0.440999 1.294874 27 6 0 4.099428 -0.302243 -0.894314 28 6 0 6.330948 -0.063173 0.762558 29 6 0 5.317722 0.077194 -1.438387 30 6 0 6.444974 0.199412 -0.612506 31 6 0 7.701895 0.590564 -1.165817 32 1 0 -1.515026 -2.022750 0.975192 33 1 0 -0.391578 1.031877 1.157476 34 1 0 -1.860252 0.412580 1.932173 35 1 0 -0.177205 -2.098651 -1.774900 36 1 0 -1.808699 -2.688141 -1.407747 37 1 0 -0.401152 -3.470879 -0.677947 38 1 0 -1.098947 1.273862 -1.351352 39 1 0 -2.904112 0.106479 -2.533735 40 1 0 -5.995061 -1.543094 0.959626 41 1 0 -5.289711 -0.308155 -3.096670 42 1 0 -3.516183 2.304175 2.352816 43 1 0 3.093705 -1.411362 3.164324 44 1 0 -2.646043 4.646117 -0.988913 45 1 0 5.045869 -0.633063 2.358463 46 1 0 3.231147 -0.396819 -1.531897 47 1 0 7.197258 0.031976 1.404977 48 1 0 5.400415 0.279152 -2.499025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436858 0.000000 3 F 8.766272 4.691890 0.000000 4 O 4.661260 4.301865 6.323247 0.000000 5 N 5.112451 3.685922 6.276757 2.954498 0.000000 6 N 2.568090 5.363527 8.774940 3.193141 4.846174 7 N 5.981582 4.831055 6.666696 2.818443 1.361073 8 N 7.181655 5.084646 6.571592 4.825763 2.192643 9 N 9.364304 12.913738 15.924369 9.665482 11.172068 10 C 3.886243 2.915680 5.698731 1.419190 2.504684 11 C 2.843750 3.114236 6.394521 2.409892 3.874349 12 C 3.702411 2.999612 6.426291 2.421739 1.459994 13 C 5.036248 2.384280 4.154740 2.433339 2.966129 14 C 3.928524 4.108915 6.404598 2.846332 5.075137 15 C 1.762307 4.166314 7.871749 3.063293 4.337468 16 C 5.237976 1.364734 3.600465 3.753937 3.541035 17 C 6.284266 3.627451 3.624805 2.758642 3.708206 18 C 2.548799 6.285908 10.033438 4.472420 5.698089 19 C 6.537742 2.337766 2.354290 4.886030 4.587725 20 C 7.423102 4.119945 2.365067 4.149120 4.718218 21 C 5.984364 3.909650 6.224127 4.234407 1.345117 22 C 1.721396 6.021807 10.187885 5.204427 5.910175 23 C 7.500441 3.592384 1.357008 5.004966 5.060923 24 C 3.993229 7.675627 11.212072 5.282712 6.661984 25 C 7.114714 5.487495 6.797295 4.068767 2.101664 26 C 4.712304 8.726913 12.490495 6.610085 7.690905 27 C 4.999808 8.160935 11.210656 5.076010 6.871603 28 C 6.088761 10.016525 13.615372 7.550896 8.734631 29 C 6.316476 9.526379 12.446835 6.245945 8.019909 30 C 6.786377 10.384064 13.603295 7.400292 8.888912 31 C 8.209875 11.778519 14.874811 8.629476 10.132173 32 H 2.761125 2.356741 6.095626 3.318440 4.148460 33 H 3.302536 3.916042 7.480201 2.616175 2.075762 34 H 3.441317 2.343583 6.380691 3.369293 2.062404 35 H 4.415145 4.975361 6.960068 2.571349 5.249844 36 H 4.788033 3.914145 5.469849 3.134621 5.232133 37 H 3.817433 4.604759 7.084901 3.873871 5.979005 38 H 5.253064 4.654531 6.450688 0.974625 2.467465 39 H 6.512672 4.509646 4.500704 2.342726 3.893662 40 H 6.929804 2.568206 2.615005 5.857487 5.290288 41 H 8.378529 5.201962 2.606699 4.762892 5.505183 42 H 5.887433 3.530529 6.227869 4.903094 2.134249 43 H 2.449935 6.824707 11.139222 6.250228 6.737317 44 H 8.048802 6.492543 7.321914 4.670586 3.141847 45 H 4.439184 8.660997 12.692370 7.065524 7.845781 46 H 4.944088 7.591696 10.327225 4.220375 6.331468 47 H 6.779731 10.845522 14.585943 8.563649 9.579374 48 H 7.139617 10.031885 12.599078 6.434904 8.398716 6 7 8 9 10 6 N 0.000000 7 N 5.141081 0.000000 8 N 6.993425 2.253968 0.000000 9 N 7.632217 10.791775 12.749115 0.000000 10 C 3.273183 3.029127 4.547889 10.470102 0.000000 11 C 2.509226 4.506700 5.995909 10.086953 1.572513 12 C 3.611292 2.452013 3.621269 10.502747 1.553892 13 C 4.719349 3.508750 4.506996 11.929790 1.544081 14 C 3.052356 5.456768 7.105061 10.147858 2.575561 15 C 1.297359 4.933818 6.527019 8.890317 2.581521 16 C 5.558718 4.403458 4.809454 13.010980 2.587635 17 C 5.560552 3.799099 4.841191 12.357190 2.560923 18 C 1.383301 6.040773 7.777413 6.869728 4.487937 19 C 6.889749 5.338832 5.392254 14.315919 3.880423 20 C 6.892883 4.837742 5.417398 13.715097 3.858473 21 C 6.086355 2.205984 1.326223 12.342178 3.638902 22 C 2.316170 6.519786 7.958129 7.771671 4.852249 23 C 7.438182 5.490729 5.650313 14.608735 4.341724 24 C 2.466852 6.765729 8.630758 5.395785 5.609711 25 C 6.444545 1.323834 1.358041 11.814141 4.188544 26 C 3.756412 7.838074 9.571523 4.829594 6.858799 27 C 2.855640 6.717139 8.774305 4.830425 5.736618 28 C 4.896173 8.722879 10.522584 3.507342 7.975067 29 C 4.242435 7.726809 9.800108 3.506660 7.029504 30 C 5.098268 8.679145 10.634272 2.584940 8.056782 31 C 6.493125 9.818229 11.779265 1.157003 9.378656 32 H 3.327985 5.026435 6.164583 10.956800 2.149391 33 H 2.983629 2.744790 4.153885 9.525023 2.165849 34 H 4.089424 3.318605 3.923058 11.170132 2.198012 35 H 2.847806 5.371823 7.256281 9.392742 2.864045 36 H 4.092943 5.600682 7.085817 11.127707 2.791605 37 H 3.265943 6.451960 8.054060 10.160834 3.518198 38 H 3.836132 1.971280 4.102229 9.829566 1.956682 39 H 5.354744 3.635606 5.052187 11.688057 2.729681 40 H 7.611833 6.171493 5.949445 15.138363 4.740448 41 H 7.635928 5.406370 6.000836 14.140406 4.724564 42 H 6.434000 3.234822 2.152054 12.939238 4.037865 43 H 3.358664 7.380817 8.697083 7.737699 5.870049 44 H 7.150981 2.103903 2.153612 11.981881 5.028493 45 H 4.115730 8.154835 9.711986 5.626639 7.110670 46 H 2.485870 6.104877 8.249078 5.642403 5.015324 47 H 5.857485 9.606728 11.313575 3.493398 8.928027 48 H 4.869680 7.952542 10.098283 3.492454 7.385782 11 12 13 14 15 11 C 0.000000 12 C 2.562842 0.000000 13 C 2.542715 2.549577 0.000000 14 C 1.539175 3.932133 3.093604 0.000000 15 C 1.512415 2.930853 3.901674 2.502258 0.000000 16 C 3.174757 3.132647 1.395743 3.834011 4.512078 17 C 3.591130 3.658902 1.399125 3.658655 4.953740 18 C 3.695203 4.488262 5.961836 4.310599 2.231036 19 C 4.454337 4.436843 2.456216 4.851189 5.848423 20 C 4.765000 4.829805 2.446732 4.707550 6.204072 21 C 4.950587 2.543856 3.697598 6.186514 5.467049 22 C 3.929465 4.618263 6.231705 4.778383 2.449194 23 C 5.084606 5.113140 2.797743 5.190817 6.550387 24 C 4.966866 5.619487 7.114007 5.370439 3.598300 25 C 5.706502 3.501445 4.344792 6.661982 6.191614 26 C 6.196094 6.683082 8.376068 6.678985 4.743943 27 C 5.261506 5.970964 7.189447 5.388415 4.146874 28 C 7.393369 7.833237 9.497835 7.754606 5.995056 29 C 6.627128 7.233278 8.465641 6.670864 5.533677 30 C 7.586336 8.082239 9.545299 7.758323 6.333146 31 C 8.961852 9.408499 10.851225 9.065220 7.743505 32 H 1.091163 2.837025 2.644891 2.146080 2.103722 33 H 2.800915 1.090215 3.483282 4.166242 2.589545 34 H 2.789700 1.087568 2.842011 4.266257 3.153135 35 H 2.179056 4.224289 3.570768 1.089172 2.775418 36 H 2.179222 4.269363 2.722801 1.091397 3.455119 37 H 2.166052 4.721940 4.030099 1.091931 2.720110 38 H 3.241148 2.429704 2.771698 3.812181 3.780395 39 H 3.790781 3.894027 2.135732 3.686209 4.996489 40 H 5.160575 5.120527 3.429982 5.620490 6.481662 41 H 5.645943 5.732291 3.428718 5.413048 7.060582 42 H 5.137732 2.881377 3.986347 6.456217 5.650142 43 H 4.959560 5.498644 7.229765 5.811454 3.506140 44 H 6.558502 4.484666 5.152291 7.387585 7.030144 45 H 6.378260 6.789745 8.606508 7.007710 4.871804 46 H 4.622111 5.461097 6.394592 4.596344 3.751378 47 H 8.326752 8.690753 10.457362 8.741223 6.886007 48 H 7.090811 7.713957 8.744922 6.976799 6.162981 16 17 18 19 20 16 C 0.000000 17 C 2.368617 0.000000 18 C 6.683271 6.886791 0.000000 19 C 1.385099 2.784733 8.041062 0.000000 20 C 2.755735 1.393097 8.217726 2.425396 0.000000 21 C 3.862443 4.378627 6.852752 4.640720 5.084735 22 C 6.685718 7.345901 1.372863 8.033478 8.606188 23 C 2.362110 2.383269 8.695148 1.384597 1.383676 24 C 7.971512 7.887538 1.474049 9.323273 9.253382 25 C 5.025265 4.471180 7.289942 5.724300 5.229423 26 C 9.151940 9.217200 2.513563 10.520483 10.582829 27 C 8.228004 7.731287 2.493374 9.529357 9.096931 28 C 10.363622 10.232779 3.785569 11.725625 11.612001 29 C 9.554685 8.911765 3.773452 10.841952 10.270012 30 C 10.552629 10.103328 4.284802 11.879944 11.477578 31 C 11.904054 11.331004 5.712731 13.218657 12.697399 32 H 2.754370 3.867497 4.311398 3.982339 4.834995 33 H 4.160127 4.514291 3.660777 5.494804 5.774031 34 H 2.918674 4.135064 4.820103 4.194622 5.133986 35 H 4.572438 3.875822 4.150817 5.587928 5.017961 36 H 3.367114 3.038955 5.377392 4.147791 3.873626 37 H 4.542031 4.658652 4.308451 5.501267 5.598203 38 H 4.064606 2.941529 4.992411 5.126209 4.266193 39 H 3.351037 1.081210 6.702503 3.865909 2.141006 40 H 2.152858 3.866413 8.680868 1.081741 3.410116 41 H 3.837920 2.163892 8.988951 3.400402 1.082237 42 H 3.779520 4.847906 7.122776 4.483693 5.431366 43 H 7.598805 8.382128 2.217669 8.933869 9.627622 44 H 5.919207 5.042379 7.994939 6.521476 5.714430 45 H 9.239551 9.572164 2.745165 10.611544 10.913419 46 H 7.511804 6.818934 2.688459 8.764937 8.167132 47 H 11.270117 11.240335 4.656010 12.641616 12.619399 48 H 9.921723 9.027366 4.638523 11.155387 10.352253 21 22 23 24 25 21 C 0.000000 22 C 6.898198 0.000000 23 C 5.173885 8.876695 0.000000 24 C 7.852174 2.540298 9.868160 0.000000 25 C 2.101924 7.697404 5.786007 7.988482 0.000000 26 C 8.793231 3.024879 11.143407 1.405776 8.993774 27 C 8.143720 3.784698 9.884283 1.404778 7.943104 28 C 9.853615 4.409191 12.267498 2.429881 9.841218 29 C 9.276652 4.965309 11.131493 2.430350 8.886946 30 C 10.080765 5.224080 12.269996 2.810846 9.798438 31 C 11.312776 6.627764 13.550961 4.238782 10.882141 32 H 5.001694 4.211169 4.849825 5.697287 6.108476 33 H 3.195165 3.859311 6.152430 4.697173 3.874852 34 H 2.648171 4.638520 5.125937 6.089956 4.151806 35 H 6.471546 4.912749 5.742275 4.962623 6.618167 36 H 6.226631 5.797352 4.331767 6.438657 6.694183 37 H 7.058564 4.636351 5.941908 5.373379 7.670578 38 H 3.717361 5.722846 5.169131 5.697275 3.198190 39 H 4.745019 7.351616 3.363723 7.537054 4.393053 40 H 5.154276 8.522426 2.161017 10.025514 6.470162 41 H 5.861710 9.480150 2.144681 9.930900 5.693221 42 H 1.078922 6.962882 5.247320 8.236438 3.158538 43 H 7.634061 1.078034 9.841370 2.947992 8.502407 44 H 3.144858 8.515224 6.400251 8.553039 1.079291 45 H 8.852271 2.726390 11.352830 2.165980 9.275402 46 H 7.649824 4.059707 9.019751 2.149629 7.359311 47 H 10.640583 5.062543 13.235589 3.409639 10.683062 48 H 9.677902 5.905546 11.315388 3.410285 9.080132 26 27 28 29 30 26 C 0.000000 27 C 2.414691 0.000000 28 C 1.385506 2.789634 0.000000 29 C 2.789779 1.387166 2.427033 0.000000 30 C 2.415252 2.415090 1.404548 1.402752 0.000000 31 C 3.720617 3.721369 2.454690 2.454001 1.427937 32 H 6.817618 6.162572 8.089775 7.544639 8.415485 33 H 5.695875 5.114573 6.822569 6.343976 7.110857 34 H 7.050049 6.634590 8.287949 7.937032 8.688937 35 H 6.333541 4.721452 7.275844 5.919608 7.105315 36 H 7.759275 6.392347 8.823522 7.644207 8.780290 37 H 6.590323 5.508384 7.681711 6.772932 7.768189 38 H 6.962762 5.451247 7.839619 6.527881 7.655788 39 H 8.897505 7.204466 9.807174 8.294528 9.544903 40 H 11.163509 10.338062 12.416099 11.677109 12.659479 41 H 11.288643 9.643980 12.247178 10.743186 12.005479 42 H 9.112984 8.679562 10.251792 9.867651 10.604141 43 H 2.915008 4.325987 4.250392 5.324190 5.300004 44 H 9.551589 8.366397 10.287441 9.192314 10.127263 45 H 1.082625 3.403785 2.126762 3.872266 3.387797 46 H 3.393872 1.081374 3.870995 2.141781 3.395505 47 H 2.144122 3.872336 1.082704 3.408727 2.159677 48 H 3.872634 2.146086 3.408959 1.082856 2.157873 31 32 33 34 35 31 C 0.000000 32 H 9.816565 0.000000 33 H 8.431889 3.259771 0.000000 34 H 10.053054 2.639285 1.772199 0.000000 35 H 8.347639 3.059172 4.294764 4.783443 0.000000 36 H 10.062795 2.491463 4.735730 4.557652 1.773154 37 H 9.077043 2.463872 4.862477 4.901322 1.771008 38 H 8.829278 4.056301 2.617851 3.478926 3.521768 39 H 10.704808 4.333099 4.560069 4.596486 3.588099 40 H 14.024144 4.505667 6.169979 4.676233 6.452421 41 H 13.165019 5.811037 6.624587 6.129430 5.575901 42 H 11.881183 4.962333 3.579208 2.548956 6.897223 43 H 6.632741 5.138725 4.705747 5.420946 5.963820 44 H 11.115693 7.043486 4.769940 5.203177 7.225292 45 H 4.579551 6.847628 5.812076 6.997829 6.820054 46 H 4.593095 5.608503 4.732657 6.211060 3.817348 47 H 2.678743 8.961612 7.658426 9.080819 8.308663 48 H 2.677916 8.074172 6.890847 8.507092 6.106402 36 37 38 39 40 36 H 0.000000 37 H 1.768185 0.000000 38 H 4.025469 4.842826 0.000000 39 H 3.205882 4.744076 2.453454 0.000000 40 H 4.943806 6.139204 6.103097 4.947588 0.000000 41 H 4.542492 6.304844 4.807434 2.485941 4.298387 42 H 6.479240 7.227738 4.541523 5.392854 4.784066 43 H 6.824043 5.587368 6.721614 8.411036 9.353273 44 H 7.393775 8.427448 3.727864 4.802228 7.301990 45 H 8.086581 6.851498 7.426834 9.363906 11.166336 46 H 5.537655 4.834529 4.644727 6.236858 9.625204 47 H 9.819252 8.622319 8.829872 10.842355 13.293474 48 H 7.871915 7.144035 6.674452 8.306394 12.047395 41 42 43 44 45 41 H 0.000000 42 H 6.298140 0.000000 43 H 10.521349 7.625902 0.000000 44 H 5.998036 4.172408 9.321327 0.000000 45 H 11.691376 9.051858 2.250801 9.911619 0.000000 46 H 8.663799 8.240924 4.806524 7.763208 4.299294 47 H 13.277986 10.992684 4.692299 11.131558 2.445380 48 H 10.722915 10.351173 6.344468 9.278809 4.955102 46 47 48 46 H 0.000000 47 H 4.953698 0.000000 48 H 2.469412 4.304761 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699244 0.0615179 0.0587163 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.6141158270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.57D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000003 0.000024 0.000057 Rot= 1.000000 0.000020 0.000009 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 1656 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1656 1454. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532746 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047469 0.000051401 0.000025751 2 9 0.000008811 -0.000003377 0.000009016 3 9 -0.000036888 -0.000006028 -0.000015449 4 8 -0.000118164 0.000072441 0.000014942 5 7 0.000141909 -0.000161422 0.000117564 6 7 0.000159532 0.000039379 -0.000150753 7 7 0.000117847 -0.000018954 -0.000064700 8 7 -0.000116656 0.000210178 0.000043712 9 7 0.000100656 0.000051998 -0.000009577 10 6 -0.000044315 -0.000021610 0.000063586 11 6 0.000014045 0.000046368 -0.000022063 12 6 -0.000073446 -0.000020418 -0.000055628 13 6 0.000041562 0.000032288 -0.000013279 14 6 -0.000017476 0.000009347 0.000006863 15 6 -0.000076808 -0.000078535 0.000107454 16 6 0.000005760 0.000013815 0.000012969 17 6 0.000000945 0.000002318 -0.000007972 18 6 -0.000103545 0.000046795 0.000030475 19 6 0.000021920 -0.000002939 0.000021689 20 6 0.000023885 0.000022925 -0.000021872 21 6 -0.000038189 -0.000075127 -0.000036208 22 6 -0.000001829 -0.000035548 -0.000008699 23 6 0.000023677 0.000000705 -0.000004112 24 6 0.000038017 0.000014807 0.000017013 25 6 -0.000047807 -0.000067458 -0.000043263 26 6 -0.000008197 -0.000068733 0.000049279 27 6 -0.000020117 -0.000040007 0.000057175 28 6 0.000048809 0.000033290 -0.000039294 29 6 -0.000009936 0.000025212 -0.000055540 30 6 0.000006026 0.000005138 0.000087369 31 6 -0.000112607 -0.000085055 -0.000022680 32 1 -0.000005678 0.000000991 -0.000012677 33 1 -0.000013174 0.000017832 -0.000025217 34 1 0.000036857 -0.000016260 0.000025560 35 1 -0.000003458 0.000009845 -0.000017735 36 1 0.000008719 -0.000009441 0.000010144 37 1 0.000014758 0.000009151 0.000002956 38 1 0.000010891 -0.000074396 0.000015477 39 1 0.000016353 0.000003180 -0.000014291 40 1 0.000007765 -0.000001793 0.000003716 41 1 0.000007175 0.000004338 -0.000008908 42 1 0.000016061 0.000021787 0.000002656 43 1 0.000073393 -0.000032821 0.000024844 44 1 -0.000001979 0.000005640 0.000011220 45 1 -0.000067972 0.000033674 -0.000069806 46 1 0.000003245 0.000033915 -0.000034618 47 1 0.000014369 0.000012448 -0.000011591 48 1 0.000002725 -0.000011283 0.000004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210178 RMS 0.000052237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162074 RMS 0.000036943 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 DE= -1.31D-06 DEPred=-1.10D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-03 DXNew= 2.3784D-01 2.6101D-02 Trust test= 1.19D+00 RLast= 8.70D-03 DXMaxT set to 1.41D-01 ITU= 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 1 ITU= 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00151 0.00234 0.00280 0.00587 Eigenvalues --- 0.00697 0.00900 0.01005 0.01321 0.01480 Eigenvalues --- 0.01542 0.01670 0.01751 0.01930 0.02034 Eigenvalues --- 0.02049 0.02112 0.02123 0.02136 0.02148 Eigenvalues --- 0.02161 0.02164 0.02177 0.02186 0.02230 Eigenvalues --- 0.02241 0.02265 0.02280 0.02286 0.02324 Eigenvalues --- 0.02362 0.02443 0.02471 0.02924 0.03901 Eigenvalues --- 0.04335 0.04680 0.04818 0.04956 0.05436 Eigenvalues --- 0.05481 0.05609 0.05817 0.05949 0.06461 Eigenvalues --- 0.08013 0.08097 0.08683 0.09161 0.11339 Eigenvalues --- 0.12734 0.13243 0.14755 0.15089 0.15800 Eigenvalues --- 0.15945 0.15984 0.16001 0.16008 0.16014 Eigenvalues --- 0.16025 0.16050 0.16164 0.16769 0.17402 Eigenvalues --- 0.17922 0.18677 0.19269 0.19296 0.21705 Eigenvalues --- 0.22028 0.22314 0.22581 0.23023 0.23701 Eigenvalues --- 0.23984 0.24241 0.24635 0.24853 0.24982 Eigenvalues --- 0.25081 0.25177 0.26020 0.26190 0.26501 Eigenvalues --- 0.27052 0.28632 0.29028 0.30289 0.31066 Eigenvalues --- 0.31512 0.32378 0.33251 0.33621 0.34500 Eigenvalues --- 0.34623 0.34735 0.34901 0.34992 0.35429 Eigenvalues --- 0.35530 0.35596 0.35623 0.35709 0.35725 Eigenvalues --- 0.35787 0.35955 0.36077 0.36272 0.36493 Eigenvalues --- 0.37913 0.39239 0.40354 0.41449 0.42292 Eigenvalues --- 0.42922 0.43068 0.43700 0.44249 0.44588 Eigenvalues --- 0.45066 0.45684 0.46669 0.47302 0.47574 Eigenvalues --- 0.47818 0.48227 0.48485 0.49981 0.50421 Eigenvalues --- 0.51131 0.51755 0.54264 0.56138 0.60798 Eigenvalues --- 0.63575 0.74647 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 RFO step: Lambda=-3.00316175D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.13230 1.93700 -1.77960 -0.81216 0.24188 RFO-DIIS coefs: 0.28059 0.00000 Iteration 1 RMS(Cart)= 0.00229572 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33028 0.00002 0.00002 -0.00049 -0.00047 3.32980 R2 3.25297 0.00003 -0.00004 0.00015 0.00010 3.25307 R3 2.57897 0.00001 0.00002 -0.00014 -0.00012 2.57885 R4 2.56437 0.00004 0.00005 0.00024 0.00029 2.56467 R5 2.68188 -0.00008 -0.00004 0.00022 0.00018 2.68206 R6 1.84177 -0.00008 0.00001 -0.00007 -0.00006 1.84171 R7 2.57205 0.00005 -0.00002 0.00018 0.00016 2.57221 R8 2.75899 -0.00011 0.00003 -0.00012 -0.00008 2.75891 R9 2.54190 0.00008 -0.00000 -0.00027 -0.00028 2.54163 R10 2.45165 0.00014 -0.00000 0.00019 0.00019 2.45184 R11 2.61406 -0.00004 0.00003 -0.00014 -0.00011 2.61395 R12 2.50168 0.00007 -0.00001 0.00002 0.00001 2.50169 R13 2.50620 0.00013 0.00001 0.00005 0.00006 2.50625 R14 2.56632 0.00006 0.00003 -0.00011 -0.00007 2.56625 R15 2.18642 0.00011 -0.00001 -0.00005 -0.00006 2.18636 R16 2.97162 -0.00005 -0.00001 -0.00023 -0.00025 2.97137 R17 2.93643 -0.00009 0.00002 -0.00009 -0.00008 2.93635 R18 2.91789 -0.00012 0.00002 0.00000 0.00003 2.91792 R19 2.90862 -0.00001 -0.00000 0.00001 0.00000 2.90862 R20 2.85805 0.00000 -0.00003 0.00004 0.00001 2.85806 R21 2.06200 -0.00001 -0.00001 0.00008 0.00007 2.06206 R22 2.06021 -0.00001 0.00001 -0.00003 -0.00002 2.06019 R23 2.05521 0.00001 -0.00001 0.00004 0.00003 2.05523 R24 2.63757 -0.00003 0.00001 0.00013 0.00014 2.63771 R25 2.64396 0.00000 0.00002 -0.00015 -0.00013 2.64383 R26 2.05824 0.00001 -0.00000 0.00003 0.00003 2.05827 R27 2.06244 -0.00001 0.00001 -0.00001 0.00000 2.06244 R28 2.06345 -0.00000 0.00001 -0.00003 -0.00001 2.06344 R29 2.61746 -0.00001 0.00003 0.00001 0.00004 2.61750 R30 2.63257 -0.00004 -0.00000 0.00012 0.00011 2.63269 R31 2.04319 0.00002 -0.00000 0.00002 0.00002 2.04321 R32 2.59434 0.00002 0.00002 -0.00003 -0.00001 2.59433 R33 2.78555 0.00000 0.00001 -0.00003 -0.00002 2.78553 R34 2.61651 0.00006 -0.00004 -0.00006 -0.00010 2.61641 R35 2.04419 -0.00000 -0.00000 -0.00002 -0.00002 2.04417 R36 2.61477 0.00003 0.00001 -0.00017 -0.00016 2.61461 R37 2.04513 0.00001 -0.00001 -0.00003 -0.00004 2.04510 R38 2.03887 -0.00001 0.00001 -0.00000 0.00001 2.03888 R39 2.03719 0.00007 0.00003 0.00003 0.00006 2.03725 R40 2.65653 -0.00005 0.00001 -0.00007 -0.00007 2.65647 R41 2.65465 -0.00000 -0.00002 -0.00012 -0.00014 2.65450 R42 2.03956 -0.00000 0.00000 0.00002 0.00002 2.03958 R43 2.61823 0.00006 0.00002 0.00003 0.00006 2.61828 R44 2.04587 -0.00007 -0.00002 0.00012 0.00010 2.04596 R45 2.62136 0.00001 0.00002 -0.00001 0.00000 2.62137 R46 2.04350 0.00001 -0.00001 -0.00000 -0.00001 2.04349 R47 2.65421 -0.00003 -0.00003 -0.00008 -0.00010 2.65411 R48 2.04601 0.00001 -0.00000 0.00004 0.00004 2.04605 R49 2.65082 0.00002 -0.00002 0.00003 0.00001 2.65083 R50 2.04630 -0.00001 -0.00001 0.00004 0.00003 2.04633 R51 2.69841 -0.00001 0.00002 0.00014 0.00015 2.69856 A1 1.55920 -0.00001 0.00001 0.00008 0.00009 1.55929 A2 1.88867 -0.00002 0.00004 -0.00007 -0.00003 1.88864 A3 2.10638 -0.00009 -0.00003 -0.00013 -0.00016 2.10622 A4 1.90599 -0.00002 0.00006 -0.00005 0.00001 1.90601 A5 2.27079 0.00012 -0.00004 0.00020 0.00016 2.27095 A6 1.96570 -0.00007 0.00000 -0.00030 -0.00029 1.96541 A7 1.79806 -0.00001 -0.00006 0.00002 -0.00003 1.79803 A8 1.79901 -0.00009 -0.00002 0.00005 0.00003 1.79904 A9 1.87119 0.00003 0.00000 -0.00022 -0.00022 1.87096 A10 1.90246 0.00000 -0.00003 -0.00016 -0.00020 1.90226 A11 1.92567 -0.00009 -0.00004 -0.00008 -0.00012 1.92554 A12 1.92189 -0.00003 0.00000 0.00028 0.00028 1.92218 A13 1.90838 0.00005 0.00003 0.00017 0.00021 1.90859 A14 1.93327 0.00004 0.00003 0.00001 0.00004 1.93331 A15 1.94993 0.00001 -0.00005 -0.00008 -0.00012 1.94981 A16 1.98264 0.00002 -0.00001 0.00016 0.00015 1.98279 A17 1.85324 -0.00001 0.00005 0.00005 0.00010 1.85334 A18 1.92272 -0.00003 -0.00002 -0.00003 -0.00005 1.92267 A19 1.88746 0.00000 0.00002 0.00002 0.00004 1.88749 A20 1.86200 0.00001 0.00002 -0.00012 -0.00011 1.86189 A21 1.96133 -0.00016 0.00002 -0.00022 -0.00020 1.96113 A22 1.88658 0.00003 -0.00009 -0.00004 -0.00012 1.88646 A23 1.87101 0.00008 0.00002 0.00007 0.00009 1.87110 A24 1.89763 0.00003 0.00011 -0.00013 -0.00002 1.89761 A25 1.94449 0.00005 -0.00006 0.00030 0.00024 1.94473 A26 1.90119 -0.00002 -0.00002 0.00002 -0.00000 1.90119 A27 2.15119 0.00006 0.00012 -0.00021 -0.00009 2.15110 A28 2.10949 -0.00011 -0.00008 0.00010 0.00001 2.10950 A29 2.02247 0.00005 -0.00004 0.00012 0.00008 2.02255 A30 1.93456 0.00001 -0.00001 -0.00004 -0.00005 1.93451 A31 1.93247 0.00000 0.00001 -0.00001 0.00001 1.93248 A32 1.91378 -0.00001 0.00006 -0.00003 0.00003 1.91381 A33 1.89913 -0.00000 -0.00001 -0.00000 -0.00001 1.89912 A34 1.89507 0.00000 -0.00005 0.00004 -0.00001 1.89506 A35 1.88782 0.00000 -0.00001 0.00004 0.00003 1.88785 A36 1.97687 0.00003 -0.00002 0.00018 0.00017 1.97704 A37 2.10057 0.00003 -0.00004 -0.00007 -0.00012 2.10045 A38 2.20512 -0.00006 0.00006 -0.00012 -0.00005 2.20507 A39 2.08514 0.00001 0.00005 0.00003 0.00008 2.08522 A40 2.03250 0.00003 -0.00007 0.00008 0.00000 2.03250 A41 2.16555 -0.00004 0.00002 -0.00010 -0.00009 2.16546 A42 2.13611 0.00000 0.00003 -0.00005 -0.00002 2.13609 A43 2.06489 -0.00000 0.00002 -0.00007 -0.00005 2.06484 A44 2.08215 0.00000 -0.00005 0.00012 0.00007 2.08222 A45 1.99588 0.00006 -0.00002 0.00030 0.00028 1.99617 A46 2.08310 -0.00003 0.00002 0.00031 0.00033 2.08343 A47 2.20419 -0.00003 -0.00000 -0.00061 -0.00062 2.20357 A48 2.04280 0.00000 0.00000 -0.00008 -0.00008 2.04272 A49 2.11292 -0.00001 -0.00003 0.00002 -0.00002 2.11290 A50 2.12746 0.00001 0.00003 0.00006 0.00010 2.12756 A51 2.06384 -0.00002 -0.00001 -0.00009 -0.00010 2.06374 A52 2.11862 0.00000 -0.00002 -0.00001 -0.00002 2.11859 A53 2.10073 0.00002 0.00002 0.00010 0.00012 2.10085 A54 1.92559 0.00005 -0.00003 0.00006 0.00002 1.92562 A55 2.14707 -0.00002 -0.00001 0.00013 0.00012 2.14718 A56 2.21051 -0.00003 0.00004 -0.00018 -0.00015 2.21037 A57 1.92705 -0.00001 0.00001 -0.00027 -0.00025 1.92680 A58 2.10097 0.00003 -0.00001 0.00060 0.00061 2.10158 A59 2.25512 -0.00003 -0.00004 -0.00033 -0.00035 2.25476 A60 2.06550 0.00001 0.00000 -0.00013 -0.00012 2.06538 A61 2.08209 -0.00001 -0.00001 -0.00008 -0.00009 2.08201 A62 2.13559 0.00001 0.00000 0.00020 0.00021 2.13580 A63 2.12158 -0.00003 0.00001 -0.00036 -0.00034 2.12123 A64 2.09439 0.00002 0.00005 0.00009 0.00014 2.09453 A65 2.06722 0.00001 -0.00007 0.00027 0.00020 2.06742 A66 1.99610 0.00007 0.00003 -0.00008 -0.00004 1.99607 A67 2.12712 -0.00002 -0.00001 0.00010 0.00009 2.12721 A68 2.15996 -0.00004 -0.00004 -0.00002 -0.00005 2.15991 A69 2.11251 0.00001 0.00003 -0.00013 -0.00010 2.11241 A70 2.10248 -0.00007 -0.00006 -0.00038 -0.00044 2.10204 A71 2.06820 0.00006 0.00003 0.00051 0.00053 2.06873 A72 2.11236 -0.00000 0.00004 -0.00018 -0.00013 2.11223 A73 2.07890 0.00004 0.00004 0.00022 0.00026 2.07916 A74 2.09193 -0.00004 -0.00009 -0.00005 -0.00013 2.09180 A75 2.09293 -0.00002 0.00001 -0.00006 -0.00005 2.09288 A76 2.09643 0.00003 0.00001 0.00011 0.00012 2.09655 A77 2.09382 -0.00001 -0.00003 -0.00005 -0.00007 2.09375 A78 2.09287 -0.00001 0.00000 -0.00000 0.00000 2.09288 A79 2.09700 0.00001 0.00002 0.00003 0.00006 2.09706 A80 2.09331 0.00000 -0.00003 -0.00003 -0.00006 2.09325 A81 2.08848 0.00002 -0.00003 0.00010 0.00007 2.08856 A82 2.09674 -0.00000 0.00001 0.00011 0.00013 2.09687 A83 2.09796 -0.00002 0.00001 -0.00022 -0.00020 2.09776 A84 3.14208 -0.00007 -0.00119 0.00032 -0.00087 3.14121 A85 3.14227 -0.00004 0.00145 -0.00254 -0.00109 3.14117 D1 0.01071 -0.00003 -0.00061 -0.00008 -0.00069 0.01001 D2 3.11663 -0.00003 -0.00038 -0.00028 -0.00066 3.11597 D3 -0.00499 0.00003 0.00047 0.00005 0.00052 -0.00447 D4 -3.13659 0.00004 0.00033 -0.00003 0.00028 -3.13631 D5 -2.77803 0.00002 0.00123 -0.00014 0.00109 -2.77694 D6 -0.69803 -0.00000 0.00122 -0.00002 0.00119 -0.69684 D7 1.42850 -0.00001 0.00121 -0.00017 0.00104 1.42953 D8 -3.13831 -0.00004 -0.00023 -0.00121 -0.00143 -3.13974 D9 -0.00351 -0.00002 -0.00006 0.00069 0.00063 -0.00287 D10 -1.00600 0.00003 -0.00069 0.00020 -0.00049 -1.00649 D11 1.08810 -0.00001 -0.00059 -0.00012 -0.00071 1.08739 D12 3.13511 0.00002 -0.00065 -0.00008 -0.00073 3.13438 D13 2.14397 0.00001 -0.00089 -0.00214 -0.00303 2.14094 D14 -2.04511 -0.00004 -0.00080 -0.00246 -0.00326 -2.04837 D15 0.00190 -0.00001 -0.00085 -0.00242 -0.00327 -0.00138 D16 0.00023 -0.00000 -0.00018 -0.00062 -0.00080 -0.00056 D17 -3.13711 0.00001 0.00007 -0.00003 0.00004 -3.13707 D18 3.13419 0.00002 0.00001 0.00151 0.00152 3.13571 D19 -0.00316 0.00004 0.00026 0.00210 0.00236 -0.00079 D20 -0.01330 0.00002 0.00056 0.00010 0.00067 -0.01263 D21 -3.11668 0.00002 0.00033 0.00030 0.00063 -3.11605 D22 0.00951 0.00001 -0.00020 -0.00006 -0.00026 0.00925 D23 -3.13830 -0.00003 -0.00037 -0.00008 -0.00045 -3.13876 D24 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D42 -3.09362 -0.00003 -0.00042 -0.00036 -0.00078 -3.09440 D43 1.10189 0.00001 -0.00041 -0.00009 -0.00050 1.10139 D44 -0.99351 -0.00001 -0.00042 -0.00022 -0.00063 -0.99414 D45 -0.98048 0.00003 -0.00035 0.00004 -0.00031 -0.98078 D46 -3.06816 0.00007 -0.00034 0.00032 -0.00002 -3.06818 D47 1.11963 0.00005 -0.00034 0.00019 -0.00016 1.11947 D48 -3.10489 0.00002 -0.00011 0.00011 0.00001 -3.10488 D49 0.04587 0.00002 0.00002 -0.00003 -0.00001 0.04586 D50 1.12442 -0.00000 -0.00011 0.00033 0.00022 1.12465 D51 -2.00800 -0.00000 0.00001 0.00019 0.00021 -2.00780 D52 -0.99668 -0.00001 -0.00016 -0.00014 -0.00030 -0.99698 D53 2.15408 -0.00001 -0.00003 -0.00028 -0.00031 2.15376 D54 1.13290 -0.00000 -0.00025 0.00007 -0.00018 1.13272 D55 -0.97650 -0.00001 -0.00024 0.00010 -0.00014 -0.97664 D56 -3.05825 -0.00000 -0.00028 0.00008 -0.00020 -3.05845 D57 -1.08808 -0.00001 -0.00019 -0.00006 -0.00025 -1.08833 D58 3.08571 -0.00001 -0.00018 -0.00003 -0.00021 3.08550 D59 1.00396 -0.00001 -0.00022 -0.00005 -0.00026 1.00369 D60 -3.11690 -0.00001 -0.00021 0.00010 -0.00011 -3.11701 D61 1.05689 -0.00001 -0.00020 0.00013 -0.00007 1.05682 D62 -1.02487 -0.00001 -0.00023 0.00011 -0.00013 -1.02499 D63 1.92446 -0.00002 0.00030 -0.00194 -0.00164 1.92282 D64 -1.25781 -0.00002 0.00055 -0.00215 -0.00160 -1.25941 D65 -2.15604 -0.00002 0.00021 -0.00194 -0.00173 -2.15777 D66 0.94487 -0.00002 0.00047 -0.00216 -0.00169 0.94318 D67 -0.11134 -0.00002 0.00023 -0.00200 -0.00178 -0.11312 D68 2.98957 -0.00002 0.00048 -0.00222 -0.00173 2.98784 D69 0.00610 -0.00000 0.00014 -0.00020 -0.00007 0.00604 D70 -3.13607 0.00001 0.00010 -0.00010 -0.00000 -3.13608 D71 3.13895 -0.00000 0.00002 -0.00007 -0.00005 3.13890 D72 -0.00322 0.00000 -0.00002 0.00003 0.00001 -0.00321 D73 3.13600 -0.00000 -0.00009 0.00012 0.00002 3.13602 D74 0.00332 0.00000 -0.00008 0.00015 0.00007 0.00339 D75 0.00293 -0.00000 0.00002 -0.00001 0.00001 0.00293 D76 -3.12975 0.00000 0.00004 0.00002 0.00005 -3.12970 D77 -3.14064 0.00000 -0.00002 0.00003 0.00002 -3.14062 D78 0.00151 0.00000 -0.00001 0.00001 -0.00001 0.00150 D79 0.00152 -0.00000 0.00002 -0.00006 -0.00004 0.00148 D80 -3.13952 -0.00000 0.00002 -0.00009 -0.00007 -3.13959 D81 -0.00102 -0.00000 -0.00003 0.00003 0.00000 -0.00101 D82 -3.14034 0.00000 -0.00001 0.00002 0.00001 -3.14033 D83 3.13158 -0.00001 -0.00003 -0.00001 -0.00004 3.13154 D84 -0.00775 -0.00000 -0.00001 -0.00002 -0.00003 -0.00778 D85 -0.00118 -0.00003 -0.00027 -0.00000 -0.00027 -0.00145 D86 3.12930 -0.00003 -0.00009 0.00009 -0.00001 3.12929 D87 -3.13604 0.00001 -0.00008 0.00001 -0.00007 -3.13611 D88 -0.00557 0.00000 0.00010 0.00010 0.00020 -0.00537 D89 3.07582 0.00001 0.00321 -0.00053 0.00268 3.07850 D90 -0.06599 0.00000 0.00313 -0.00060 0.00253 -0.06346 D91 -0.07280 -0.00003 0.00301 -0.00054 0.00246 -0.07034 D92 3.06857 -0.00004 0.00293 -0.00061 0.00231 3.07088 D93 -3.14137 -0.00000 0.00000 -0.00003 -0.00003 -3.14140 D94 0.00064 -0.00000 -0.00002 0.00007 0.00006 0.00070 D95 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D96 -3.14151 0.00000 -0.00002 0.00010 0.00008 -3.14143 D97 3.14114 0.00000 0.00000 0.00004 0.00005 3.14119 D98 -0.00087 0.00000 0.00002 -0.00006 -0.00004 -0.00091 D99 -0.00269 -0.00000 -0.00002 0.00005 0.00004 -0.00265 D100 3.13848 -0.00000 0.00000 -0.00005 -0.00005 3.13844 D101 3.13775 -0.00001 0.00009 0.00065 0.00074 3.13849 D102 -0.00720 -0.00003 0.00021 0.00053 0.00074 -0.00646 D103 -0.00363 -0.00000 0.00017 0.00072 0.00089 -0.00274 D104 3.13461 -0.00002 0.00029 0.00059 0.00088 3.13549 D105 -3.13815 0.00002 -0.00001 -0.00049 -0.00050 -3.13865 D106 0.00165 0.00002 0.00001 -0.00039 -0.00038 0.00127 D107 0.00323 0.00001 -0.00009 -0.00056 -0.00065 0.00259 D108 -3.14015 0.00001 -0.00007 -0.00045 -0.00053 -3.14068 D109 0.00188 -0.00001 -0.00013 -0.00034 -0.00047 0.00142 D110 3.14119 -0.00000 -0.00002 -0.00034 -0.00036 3.14083 D111 -3.13642 0.00001 -0.00025 -0.00022 -0.00047 -3.13688 D112 0.00289 0.00001 -0.00014 -0.00022 -0.00036 0.00253 D113 -0.00111 -0.00000 -0.00002 0.00002 -0.00000 -0.00111 D114 3.14044 -0.00001 0.00002 0.00005 0.00007 3.14051 D115 -3.14089 -0.00000 -0.00004 -0.00008 -0.00012 -3.14102 D116 0.00065 -0.00001 0.00000 -0.00005 -0.00005 0.00060 D117 0.00033 0.00001 0.00001 -0.00021 -0.00020 0.00013 D118 3.14038 0.00001 0.00001 -0.00017 -0.00016 3.14022 D119 -3.13898 0.00001 -0.00010 -0.00021 -0.00031 -3.13929 D120 0.00107 0.00001 -0.00010 -0.00017 -0.00027 0.00080 D121 -0.00071 -0.00001 0.00007 0.00037 0.00043 -0.00028 D122 -3.14076 -0.00001 0.00006 0.00033 0.00039 -3.14037 D123 3.14093 -0.00000 0.00003 0.00034 0.00036 3.14129 D124 0.00088 -0.00000 0.00002 0.00029 0.00032 0.00119 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012433 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-3.321934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752482 -1.743351 2.527104 2 9 0 -3.576155 -1.172721 1.738989 3 9 0 -7.065740 -1.178858 -1.397298 4 8 0 -0.923052 0.318156 -1.301619 5 7 0 -2.140048 2.072385 0.739545 6 7 0 1.560992 -1.011497 0.202071 7 7 0 -1.827908 2.814023 -0.358313 8 7 0 -3.448664 3.829041 0.834584 9 7 0 8.722659 0.905188 -1.612965 10 6 0 -1.589807 -0.199072 -0.160443 11 6 0 -0.888468 -1.556060 0.212512 12 6 0 -1.450286 0.814236 1.009254 13 6 0 -3.076841 -0.463007 -0.481843 14 6 0 -0.813816 -2.508955 -0.993922 15 6 0 0.483713 -1.380605 0.823866 16 6 0 -3.991873 -0.933462 0.461392 17 6 0 -3.582500 -0.246635 -1.768251 18 6 0 2.667503 -0.974725 1.031312 19 6 0 -5.327287 -1.181943 0.190297 20 6 0 -4.916514 -0.480407 -2.094816 21 6 0 -3.107849 2.696382 1.434480 22 6 0 2.414867 -1.342218 2.329721 23 6 0 -5.761860 -0.944413 -1.102641 24 6 0 3.972539 -0.570387 0.477971 25 6 0 -2.641858 3.853190 -0.257501 26 6 0 5.110181 -0.444777 1.294121 27 6 0 4.100518 -0.300866 -0.894678 28 6 0 6.332676 -0.067491 0.762266 29 6 0 5.319268 0.077777 -1.438288 30 6 0 6.446731 0.197374 -0.612303 31 6 0 7.703960 0.588197 -1.165354 32 1 0 -1.513993 -2.022168 0.975515 33 1 0 -0.392756 1.033232 1.158320 34 1 0 -1.861282 0.413635 1.933070 35 1 0 -0.177108 -2.095875 -1.775139 36 1 0 -1.807979 -2.686882 -1.407606 37 1 0 -0.399482 -3.468780 -0.678704 38 1 0 -1.099619 1.275412 -1.349721 39 1 0 -2.904722 0.107166 -2.532761 40 1 0 -5.994913 -1.544929 0.960138 41 1 0 -5.290203 -0.308538 -3.095822 42 1 0 -3.521040 2.303058 2.350261 43 1 0 3.095012 -1.408640 3.163519 44 1 0 -2.648200 4.645499 -0.990369 45 1 0 5.046668 -0.639212 2.357300 46 1 0 3.232134 -0.393270 -1.532433 47 1 0 7.199316 0.025397 1.404603 48 1 0 5.402203 0.281215 -2.498642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436647 0.000000 3 F 8.766081 4.691858 0.000000 4 O 4.660080 4.301972 6.323197 0.000000 5 N 5.110963 3.686734 6.276872 2.953769 0.000000 6 N 2.568088 5.364549 8.775334 3.193671 4.847361 7 N 5.979440 4.832098 6.667644 2.817436 1.361157 8 N 7.180933 5.084469 6.568377 4.823732 2.192566 9 N 9.363688 12.915654 15.926810 9.668571 11.175645 10 C 3.885103 2.915718 5.698739 1.419285 2.504449 11 C 2.843436 3.114601 6.394721 2.409663 3.874253 12 C 3.700988 2.999972 6.426293 2.421612 1.459950 13 C 5.035549 2.384345 4.154734 2.433322 2.966072 14 C 3.929003 4.109116 6.404562 2.845904 5.074690 15 C 1.762056 4.166916 7.872008 3.063080 4.337554 16 C 5.237556 1.364668 3.600500 3.753988 3.541433 17 C 6.283494 3.627452 3.624860 2.758514 3.707770 18 C 2.548624 6.286754 10.033735 4.472828 5.699348 19 C 6.537540 2.337733 2.354291 4.886041 4.588117 20 C 7.422579 4.119941 2.365066 4.149049 4.717957 21 C 5.983913 3.909219 6.221041 4.232675 1.344971 22 C 1.721450 6.022461 10.188192 5.204341 5.910620 23 C 7.500000 3.592254 1.357163 5.004772 5.060854 24 C 3.992938 7.676962 11.212960 5.284246 6.664562 25 C 7.113145 5.488047 6.796424 4.067055 2.101708 26 C 4.711272 8.728129 12.491423 6.612097 7.694769 27 C 4.999870 8.162575 11.211994 5.077897 6.873694 28 C 6.087834 10.018006 13.616770 7.553406 8.738801 29 C 6.316357 9.528241 12.448664 6.248441 8.022644 30 C 6.785776 10.385758 13.605039 7.402934 8.892465 31 C 8.209348 11.780366 14.876838 8.632312 10.135874 32 H 2.760810 2.357321 6.096172 3.318384 4.148855 33 H 3.300690 3.916304 7.480190 2.616075 2.075631 34 H 3.440527 2.344138 6.380734 3.369363 2.062442 35 H 4.415620 4.975422 6.959665 2.570642 5.248920 36 H 4.788334 3.914101 5.469762 3.134419 5.231745 37 H 3.818551 4.605255 7.085134 3.873375 5.978756 38 H 5.250998 4.654751 6.451380 0.974591 2.466311 39 H 6.511665 4.509632 4.500801 2.342487 3.892917 40 H 6.929797 2.568178 2.614992 5.857509 5.290899 41 H 8.377949 5.201939 2.606717 4.762764 5.504754 42 H 5.887927 3.529551 6.223571 4.901592 2.134187 43 H 2.450409 6.825644 11.139781 6.250130 6.737882 44 H 8.047028 6.493241 7.321433 4.668930 3.141932 45 H 4.437115 8.661409 12.692464 7.066951 7.849763 46 H 4.944818 7.593585 10.328679 4.221963 6.332589 47 H 6.778653 10.847030 14.587415 8.566341 9.584163 48 H 7.139810 10.034059 12.601364 6.437629 8.401172 6 7 8 9 10 6 N 0.000000 7 N 5.141330 0.000000 8 N 6.994821 2.253910 0.000000 9 N 7.632660 10.795011 12.754627 0.000000 10 C 3.273986 3.028959 4.546550 10.472639 0.000000 11 C 2.509285 4.506220 5.995072 10.087808 1.572383 12 C 3.612844 2.451935 3.621197 10.505860 1.553851 13 C 4.719965 3.509134 4.504765 11.932292 1.544095 14 C 3.051638 5.455867 7.103242 10.148100 2.575346 15 C 1.297459 4.933158 6.527182 8.890625 2.581544 16 C 5.559465 4.404351 4.807887 13.013182 2.587650 17 C 5.560817 3.799230 4.837746 12.359924 2.560885 18 C 1.383243 6.041059 7.779612 6.869584 4.488497 19 C 6.890397 5.339885 5.390203 14.318130 3.880439 20 C 6.893172 4.838203 5.413622 13.717838 3.858487 21 C 6.088126 2.205946 1.326252 12.347316 3.637567 22 C 2.316328 6.519279 7.959795 7.770704 4.852330 23 C 7.438476 5.491434 5.647085 14.611048 4.341577 24 C 2.467034 6.767480 8.634604 5.395644 5.611162 25 C 6.445179 1.323837 1.358001 11.818639 4.187727 26 C 3.756393 7.841389 9.577605 4.829446 6.860464 27 C 2.856054 6.718367 8.777050 4.830599 5.738402 28 C 4.896319 8.726623 10.529141 3.507113 7.977121 29 C 4.242868 7.728875 9.803803 3.506877 7.031703 30 C 5.098531 8.682224 10.639611 2.584990 8.058988 31 C 6.493452 9.821513 11.784899 1.156973 9.381031 32 H 3.327943 5.026569 6.164370 10.957129 2.149379 33 H 2.985374 2.744277 4.154507 9.528232 2.165789 34 H 4.091371 3.318647 3.923194 11.172994 2.198160 35 H 2.847143 5.370255 7.253851 9.393536 2.863708 36 H 4.092425 5.600122 7.083538 11.128318 2.791453 37 H 3.264577 6.451098 8.052685 10.159620 3.518019 38 H 3.836256 1.969929 4.100026 9.832777 1.956724 39 H 5.354747 3.635221 5.048489 11.690973 2.729592 40 H 7.612550 6.172739 5.948000 15.140371 4.740463 41 H 7.636041 5.406647 5.996575 14.143278 4.724549 42 H 6.436462 3.234834 2.152008 12.944858 4.036577 43 H 3.358737 7.380334 8.699249 7.735567 5.870205 44 H 7.151281 2.103967 2.153555 11.986409 5.027807 45 H 4.115039 8.158381 9.718776 5.626818 7.111649 46 H 2.486649 6.104860 8.250075 5.642548 5.017089 47 H 5.857638 9.611195 11.321312 3.492896 8.930198 48 H 4.870303 7.954283 10.101252 3.492734 7.388237 11 12 13 14 15 11 C 0.000000 12 C 2.562956 0.000000 13 C 2.542808 2.549589 0.000000 14 C 1.539177 3.932100 3.093446 0.000000 15 C 1.512421 2.931220 3.901847 2.502221 0.000000 16 C 3.175011 3.132774 1.395817 3.834079 4.512449 17 C 3.591076 3.658731 1.399054 3.658317 4.953690 18 C 3.695039 4.489661 5.962297 4.309875 2.230855 19 C 4.454612 4.436954 2.456247 4.851263 5.848811 20 C 4.765076 4.829709 2.446708 4.707345 6.204152 21 C 4.949962 2.543778 3.695267 6.185084 5.467540 22 C 3.929417 4.618802 6.231914 4.778313 2.449169 23 C 5.084652 5.112985 2.797582 5.190640 6.550486 24 C 4.967031 5.621963 7.115232 5.369703 3.598333 25 C 5.705723 3.501392 4.343857 6.660401 6.191216 26 C 6.195855 6.686254 8.377452 6.677553 4.743534 27 C 5.262258 5.973260 7.191050 5.388524 4.147349 28 C 7.393442 7.836641 9.499645 7.753535 5.994867 29 C 6.628012 7.236000 8.467696 6.671084 5.534149 30 C 7.586830 8.085347 9.547332 7.757925 6.333260 31 C 8.962487 9.411707 10.853473 9.065001 7.743716 32 H 1.091198 2.837321 2.645255 2.146134 2.103671 33 H 2.800842 1.090206 3.483272 4.166117 2.589723 34 H 2.790409 1.087583 2.842163 4.266849 3.154145 35 H 2.179035 4.224047 3.570340 1.089189 2.775450 36 H 2.179230 4.269307 2.722621 1.091399 3.455094 37 H 2.166073 4.722036 4.030096 1.091925 2.719968 38 H 3.240739 2.429076 2.772132 3.811786 3.779662 39 H 3.790531 3.893739 2.135647 3.685648 4.996188 40 H 5.160896 5.120714 3.430016 5.620628 6.482142 41 H 5.645942 5.732123 3.428662 5.412750 7.060552 42 H 5.137431 2.881477 3.983622 6.455083 5.651310 43 H 4.959666 5.499252 7.230122 5.811536 3.506230 44 H 6.557661 4.484648 5.151618 7.385878 7.029528 45 H 6.377033 6.792654 8.607158 7.005134 4.870486 46 H 4.623448 5.462902 6.396230 4.597372 3.752438 47 H 8.326724 8.694491 10.459284 8.739917 6.885740 48 H 7.092141 7.716608 8.747315 6.977688 6.163785 16 17 18 19 20 16 C 0.000000 17 C 2.368676 0.000000 18 C 6.683847 6.886959 0.000000 19 C 1.385122 2.784779 8.041574 0.000000 20 C 2.755797 1.393158 8.217928 2.425413 0.000000 21 C 3.860592 4.375400 6.855237 4.638459 5.081259 22 C 6.686109 7.345888 1.372859 8.033913 8.606299 23 C 2.362027 2.383179 8.695334 1.384544 1.383590 24 C 7.972701 7.888532 1.474039 9.324350 9.254328 25 C 5.025076 4.469422 7.291030 5.724039 5.227796 26 C 9.153122 9.218464 2.513282 10.521529 10.583986 27 C 8.229575 7.732711 2.493402 9.530843 9.098320 28 C 10.365171 10.234565 3.785360 11.727058 11.613686 29 C 9.556607 8.913786 3.773399 10.843814 10.271992 30 C 10.554434 10.105386 4.284606 11.881674 11.479571 31 C 11.906060 11.333340 5.712614 13.220612 12.699692 32 H 2.754904 3.867750 4.311051 3.982933 4.835402 33 H 4.160198 4.514127 3.662405 5.494876 5.773940 34 H 2.918892 4.135012 4.821888 4.194797 5.133968 35 H 4.572277 3.875104 4.150296 5.587714 5.017360 36 H 3.367051 3.038716 5.376778 4.147729 3.873471 37 H 4.542349 4.658426 4.307071 5.501640 5.598153 38 H 4.065020 2.942191 4.992359 5.126736 4.266937 39 H 3.351083 1.081219 6.702447 3.865963 2.141108 40 H 2.152860 3.866447 8.681454 1.081730 3.410117 41 H 3.837964 2.163915 8.989001 3.400410 1.082218 42 H 3.776847 4.844260 7.126118 4.480314 5.427130 43 H 7.599423 8.382230 2.217510 8.934571 9.627889 44 H 5.919280 5.040931 7.995675 6.521546 5.713140 45 H 9.239928 9.572712 2.744310 10.611757 10.913823 46 H 7.513549 6.820289 2.688807 8.766612 8.168496 47 H 11.271724 11.242266 4.655847 12.643100 12.621216 48 H 9.924007 9.029782 4.638592 11.157650 10.354663 21 22 23 24 25 21 C 0.000000 22 C 6.900155 0.000000 23 C 5.170700 8.876836 0.000000 24 C 7.856118 2.539890 9.868979 0.000000 25 C 2.101940 7.697820 5.784952 7.991195 0.000000 26 C 8.799011 3.023671 11.144298 1.405741 8.998564 27 C 8.146719 3.784519 9.885540 1.404702 7.944923 28 C 9.859736 4.408069 12.268850 2.429811 9.846518 29 C 9.280420 4.964858 11.133235 2.430195 8.889743 30 C 10.085850 5.223196 12.271666 2.810655 9.802720 31 C 11.318074 6.626956 13.552901 4.238672 10.886704 32 H 5.001574 4.210955 4.850223 5.697126 6.108375 33 H 3.195945 3.859752 6.152260 4.700028 3.874942 34 H 2.648294 4.639590 5.125851 6.092542 4.151920 35 H 6.469670 4.912861 5.741740 4.962175 6.615859 36 H 6.224681 5.797254 4.331556 6.438116 6.692581 37 H 7.057622 4.636103 5.941991 5.371512 7.669218 38 H 3.715363 5.722053 5.169638 5.698616 3.196308 39 H 4.741762 7.351358 3.363674 7.537924 4.390741 40 H 5.152558 8.522983 2.161016 10.026580 6.470341 41 H 5.857973 9.480143 2.144660 9.931715 5.691202 42 H 1.078927 6.965877 5.243079 8.241109 3.158527 43 H 7.636510 1.078067 9.841738 2.947013 8.503053 44 H 3.144873 8.515304 6.399577 8.555447 1.079301 45 H 8.858551 2.724216 11.352912 2.165725 9.280748 46 H 7.651400 4.060130 9.021108 2.149720 7.359460 47 H 10.647662 5.061340 13.237027 3.409647 10.689401 48 H 9.681088 5.905319 11.317565 3.410189 9.082325 26 27 28 29 30 26 C 0.000000 27 C 2.414741 0.000000 28 C 1.385536 2.789706 0.000000 29 C 2.789774 1.387167 2.427043 0.000000 30 C 2.415197 2.415097 1.404494 1.402757 0.000000 31 C 3.720718 3.721356 2.454804 2.453931 1.428017 32 H 6.816843 6.163054 8.089281 7.545175 8.415501 33 H 5.699584 5.117043 6.826411 6.346848 7.114235 34 H 7.053114 6.636997 8.291153 7.939720 8.691879 35 H 6.332607 4.721795 7.275305 5.920167 7.105379 36 H 7.758047 6.392691 8.822688 7.644732 8.780186 37 H 6.587338 5.507479 7.679005 6.771937 7.766320 38 H 6.964953 5.452810 7.842378 6.530259 7.658548 39 H 8.898783 7.205775 9.809039 8.296550 9.547040 40 H 11.164452 10.339524 12.417384 11.678883 12.661070 41 H 11.289737 9.645244 12.248848 10.745117 12.007474 42 H 9.119429 8.683213 10.258506 9.871981 10.609766 43 H 2.912831 4.325178 4.248195 5.322910 5.298125 44 H 9.556269 8.367848 10.292723 9.194850 10.131462 45 H 1.082677 3.403680 2.127161 3.872321 3.388008 46 H 3.393983 1.081370 3.871065 2.141700 3.395458 47 H 2.144237 3.872427 1.082722 3.408717 2.159600 48 H 3.872646 2.146136 3.408944 1.082874 2.157856 31 32 33 34 35 31 C 0.000000 32 H 9.816720 0.000000 33 H 8.435302 3.259764 0.000000 34 H 10.056070 2.640200 1.772204 0.000000 35 H 8.347892 3.059215 4.294531 4.783816 0.000000 36 H 10.062893 2.491493 4.735618 4.558087 1.773164 37 H 9.075332 2.463993 4.862388 4.902180 1.771013 38 H 8.832285 4.056164 2.616979 3.478435 3.521020 39 H 10.707256 4.333151 4.559787 4.596340 3.587096 40 H 14.025942 4.506288 6.170118 4.676481 6.452297 41 H 13.167351 5.811375 6.624430 6.129339 5.575170 42 H 11.887006 4.962434 3.580411 2.549268 6.895754 43 H 6.630904 5.138746 4.706175 5.422134 5.964009 44 H 11.120231 7.043360 4.769944 5.203308 7.222762 45 H 4.580046 6.845741 5.815664 7.000587 6.818119 46 H 4.592957 5.609709 4.734436 6.213187 3.818468 47 H 2.678822 8.960937 7.662632 9.084296 8.307959 48 H 2.677682 8.075215 6.893507 8.509748 6.107595 36 37 38 39 40 36 H 0.000000 37 H 1.768198 0.000000 38 H 4.025531 4.842294 0.000000 39 H 3.205546 4.743537 2.454135 0.000000 40 H 4.943752 6.139695 6.103579 4.947630 0.000000 41 H 4.542299 6.304661 4.808197 2.486035 4.298383 42 H 6.477317 7.227231 4.539736 5.389406 4.781161 43 H 6.824105 5.587338 6.720744 8.410831 9.354154 44 H 7.392149 8.425876 3.726221 4.800130 7.302490 45 H 8.084160 6.847213 7.428636 9.364527 11.166418 46 H 5.538860 4.834898 4.645640 6.237955 9.626921 47 H 9.818163 8.619232 8.832959 10.844404 13.294779 48 H 7.873162 7.143821 6.676985 8.308818 12.049573 41 42 43 44 45 41 H 0.000000 42 H 6.293663 0.000000 43 H 10.521474 7.629563 0.000000 44 H 5.996298 4.172372 9.321582 0.000000 45 H 11.691740 9.058842 2.247436 9.916958 0.000000 46 H 8.664964 8.243231 4.806427 7.762819 4.299191 47 H 13.279813 11.000365 4.689942 11.137990 2.446064 48 H 10.725296 10.354900 6.343406 9.280670 4.955175 46 47 48 46 H 0.000000 47 H 4.953786 0.000000 48 H 2.469350 4.304692 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701067 0.0614946 0.0586980 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.6148712264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.56D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000002 0.000102 0.000052 Rot= 1.000000 0.000129 0.000002 -0.000010 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2550 2119. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1656 1454. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532767 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013346 -0.000020667 0.000106219 2 9 0.000035149 -0.000001174 0.000032531 3 9 0.000038849 0.000009975 0.000001006 4 8 -0.000112253 0.000009153 0.000045784 5 7 0.000140209 -0.000223034 -0.000021027 6 7 0.000119595 -0.000019604 -0.000097716 7 7 0.000141309 0.000004033 -0.000012254 8 7 -0.000163487 0.000201540 0.000045607 9 7 0.000150521 0.000034673 -0.000076078 10 6 -0.000016820 0.000023411 -0.000033554 11 6 -0.000005375 0.000001168 0.000012816 12 6 -0.000059667 -0.000014442 -0.000030323 13 6 0.000045998 0.000004034 0.000084316 14 6 -0.000011996 0.000008854 -0.000000451 15 6 -0.000082642 0.000001555 0.000017223 16 6 -0.000009411 0.000017260 -0.000054355 17 6 -0.000038980 0.000003481 -0.000053471 18 6 -0.000021037 0.000027962 0.000049499 19 6 0.000085851 0.000005918 0.000056087 20 6 0.000112186 0.000048187 -0.000027870 21 6 -0.000052550 0.000042787 0.000067989 22 6 -0.000059073 -0.000006005 -0.000032098 23 6 -0.000140593 -0.000037257 -0.000036539 24 6 -0.000017049 -0.000022183 0.000022082 25 6 -0.000048104 -0.000072210 -0.000037432 26 6 0.000004375 -0.000033485 0.000042056 27 6 0.000008476 -0.000007180 0.000008313 28 6 0.000058564 0.000008429 0.000035217 29 6 -0.000001926 0.000026365 -0.000060858 30 6 0.000028670 -0.000002820 -0.000038785 31 6 -0.000188392 -0.000055521 0.000122408 32 1 -0.000005580 0.000007561 -0.000027656 33 1 -0.000009989 0.000013743 -0.000016768 34 1 0.000036936 -0.000022273 0.000012024 35 1 -0.000011863 0.000001665 -0.000006394 36 1 0.000011087 -0.000010105 0.000013392 37 1 0.000013801 0.000005723 0.000005399 38 1 0.000002076 -0.000027802 -0.000007029 39 1 0.000007526 0.000003589 -0.000011996 40 1 -0.000000836 -0.000002457 0.000004198 41 1 -0.000002062 0.000004005 -0.000016275 42 1 0.000015645 0.000010935 -0.000006808 43 1 0.000001974 -0.000036650 0.000032376 44 1 0.000003899 -0.000005656 0.000009507 45 1 0.000001138 0.000070168 -0.000108031 46 1 -0.000013779 0.000032541 -0.000017878 47 1 0.000000055 0.000003774 -0.000010696 48 1 -0.000003771 -0.000011965 0.000016295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223034 RMS 0.000055703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195630 RMS 0.000038724 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 DE= -2.11D-07 DEPred=-3.32D-07 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.03D-02 DXMaxT set to 1.41D-01 ITU= 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 -1 ITU= 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00006 0.00061 0.00211 0.00246 0.00379 Eigenvalues --- 0.00520 0.00848 0.00956 0.01135 0.01249 Eigenvalues --- 0.01412 0.01511 0.01747 0.01925 0.02039 Eigenvalues --- 0.02047 0.02111 0.02122 0.02124 0.02149 Eigenvalues --- 0.02158 0.02164 0.02181 0.02186 0.02225 Eigenvalues --- 0.02241 0.02273 0.02280 0.02285 0.02305 Eigenvalues --- 0.02394 0.02469 0.02511 0.02815 0.03385 Eigenvalues --- 0.03962 0.04578 0.04749 0.04887 0.05336 Eigenvalues --- 0.05456 0.05605 0.05815 0.06321 0.06473 Eigenvalues --- 0.07621 0.07961 0.08415 0.09145 0.11305 Eigenvalues --- 0.12343 0.14138 0.14903 0.15476 0.15780 Eigenvalues --- 0.15891 0.15980 0.15996 0.16004 0.16015 Eigenvalues --- 0.16029 0.16044 0.16178 0.16550 0.17517 Eigenvalues --- 0.17965 0.19063 0.19898 0.20289 0.21280 Eigenvalues --- 0.21625 0.22247 0.22517 0.22628 0.23574 Eigenvalues --- 0.23917 0.24268 0.24642 0.24801 0.24957 Eigenvalues --- 0.25053 0.25336 0.26092 0.26336 0.26771 Eigenvalues --- 0.27604 0.28527 0.28784 0.30698 0.31182 Eigenvalues --- 0.31610 0.32841 0.32925 0.33706 0.34527 Eigenvalues --- 0.34651 0.34756 0.34866 0.35107 0.35390 Eigenvalues --- 0.35586 0.35622 0.35674 0.35761 0.35792 Eigenvalues --- 0.35914 0.35973 0.36137 0.36243 0.36942 Eigenvalues --- 0.38690 0.39665 0.40765 0.41183 0.42059 Eigenvalues --- 0.42787 0.43060 0.43671 0.44394 0.44579 Eigenvalues --- 0.45455 0.45679 0.46457 0.47394 0.47563 Eigenvalues --- 0.47884 0.48056 0.48690 0.50051 0.50758 Eigenvalues --- 0.51032 0.53120 0.54322 0.57006 0.59646 Eigenvalues --- 0.63430 0.98743 1.39856 Eigenvalue 1 is 5.81D-05 Eigenvector: D92 D91 D90 D89 D14 1 -0.44299 -0.44234 -0.40617 -0.40551 0.14272 D15 D13 D44 D43 D11 1 0.12410 0.10676 -0.10649 -0.10349 0.10074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.97502736D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.93977 0.02999 1.81448 -2.00000 0.00852 RFO-DIIS coefs: 0.10283 0.10441 0.00000 Iteration 1 RMS(Cart)= 0.03738961 RMS(Int)= 0.00058371 Iteration 2 RMS(Cart)= 0.00098209 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32980 0.00008 0.00002 0.00068 0.00070 3.33050 R2 3.25307 0.00001 0.00003 -0.00329 -0.00325 3.24982 R3 2.57885 0.00004 0.00000 0.00023 0.00023 2.57908 R4 2.56467 -0.00004 -0.00003 0.00024 0.00021 2.56487 R5 2.68206 -0.00009 -0.00000 -0.00102 -0.00103 2.68103 R6 1.84171 -0.00003 0.00000 0.00026 0.00026 1.84198 R7 2.57221 0.00001 0.00001 -0.00162 -0.00161 2.57061 R8 2.75891 -0.00006 -0.00002 0.00227 0.00225 2.76115 R9 2.54163 0.00020 0.00002 -0.00124 -0.00122 2.54041 R10 2.45184 0.00008 -0.00002 0.00131 0.00129 2.45313 R11 2.61395 -0.00003 -0.00001 0.00229 0.00228 2.61623 R12 2.50169 0.00008 0.00001 -0.00128 -0.00127 2.50042 R13 2.50625 0.00012 -0.00001 0.00134 0.00133 2.50759 R14 2.56625 0.00008 -0.00002 0.00243 0.00241 2.56866 R15 2.18636 0.00017 -0.00000 0.00099 0.00099 2.18735 R16 2.97137 -0.00001 0.00003 -0.00188 -0.00184 2.96953 R17 2.93635 -0.00004 -0.00000 0.00023 0.00023 2.93658 R18 2.91792 -0.00013 0.00001 -0.00146 -0.00145 2.91647 R19 2.90862 -0.00001 0.00001 -0.00087 -0.00086 2.90776 R20 2.85806 0.00000 0.00001 -0.00119 -0.00118 2.85688 R21 2.06206 -0.00002 0.00001 -0.00061 -0.00061 2.06146 R22 2.06019 -0.00001 -0.00000 0.00035 0.00034 2.06053 R23 2.05523 0.00000 0.00000 -0.00029 -0.00029 2.05494 R24 2.63771 -0.00008 0.00000 -0.00096 -0.00095 2.63676 R25 2.64383 0.00005 -0.00001 0.00122 0.00122 2.64505 R26 2.05827 -0.00000 -0.00001 0.00045 0.00045 2.05872 R27 2.06244 -0.00001 -0.00000 0.00026 0.00026 2.06270 R28 2.06344 0.00000 -0.00000 0.00047 0.00046 2.06390 R29 2.61750 -0.00002 -0.00001 0.00081 0.00079 2.61830 R30 2.63269 -0.00007 -0.00000 -0.00044 -0.00044 2.63225 R31 2.04321 0.00001 0.00000 -0.00022 -0.00021 2.04299 R32 2.59433 0.00006 -0.00000 -0.00029 -0.00030 2.59403 R33 2.78553 0.00006 0.00001 -0.00085 -0.00084 2.78469 R34 2.61641 0.00010 0.00002 -0.00146 -0.00144 2.61497 R35 2.04417 0.00000 0.00000 0.00004 0.00004 2.04422 R36 2.61461 0.00008 0.00000 0.00118 0.00118 2.61578 R37 2.04510 0.00002 0.00000 -0.00015 -0.00014 2.04495 R38 2.03888 -0.00002 -0.00000 0.00003 0.00003 2.03891 R39 2.03725 0.00003 -0.00002 0.00032 0.00031 2.03756 R40 2.65647 0.00001 -0.00001 0.00071 0.00070 2.65717 R41 2.65450 0.00004 0.00002 -0.00098 -0.00096 2.65354 R42 2.03958 -0.00001 -0.00000 -0.00002 -0.00002 2.03956 R43 2.61828 0.00002 -0.00001 0.00156 0.00155 2.61983 R44 2.04596 -0.00012 0.00001 -0.00070 -0.00069 2.04527 R45 2.62137 0.00002 -0.00001 0.00051 0.00051 2.62187 R46 2.04349 0.00002 0.00000 0.00012 0.00012 2.04361 R47 2.65411 -0.00000 0.00001 -0.00081 -0.00080 2.65331 R48 2.04605 -0.00001 0.00000 -0.00070 -0.00069 2.04536 R49 2.65083 0.00002 -0.00000 0.00032 0.00032 2.65114 R50 2.04633 -0.00002 0.00001 -0.00083 -0.00082 2.04552 R51 2.69856 -0.00006 -0.00001 -0.00024 -0.00024 2.69832 A1 1.55929 -0.00003 -0.00002 0.00069 0.00067 1.55996 A2 1.88864 0.00001 -0.00002 -0.00042 -0.00044 1.88820 A3 2.10622 -0.00005 0.00001 0.00236 0.00236 2.10858 A4 1.90601 -0.00004 -0.00003 0.00185 0.00182 1.90783 A5 2.27095 0.00009 0.00002 -0.00424 -0.00423 2.26672 A6 1.96541 -0.00000 0.00002 -0.00105 -0.00103 1.96438 A7 1.79803 0.00000 0.00002 -0.00036 -0.00036 1.79767 A8 1.79904 -0.00011 0.00001 -0.00105 -0.00104 1.79800 A9 1.87096 0.00004 -0.00000 0.00006 0.00006 1.87102 A10 1.90226 0.00003 0.00000 -0.00120 -0.00120 1.90106 A11 1.92554 -0.00008 0.00002 0.00130 0.00131 1.92686 A12 1.92218 -0.00006 0.00000 -0.00106 -0.00105 1.92112 A13 1.90859 0.00004 -0.00004 0.00233 0.00230 1.91089 A14 1.93331 0.00004 0.00002 -0.00140 -0.00138 1.93193 A15 1.94981 0.00003 0.00001 0.00089 0.00090 1.95071 A16 1.98279 -0.00001 -0.00001 0.00005 0.00004 1.98283 A17 1.85334 -0.00001 -0.00002 0.00065 0.00063 1.85398 A18 1.92267 -0.00002 -0.00000 0.00095 0.00094 1.92361 A19 1.88749 -0.00001 0.00002 -0.00232 -0.00230 1.88519 A20 1.86189 0.00002 0.00000 -0.00047 -0.00047 1.86142 A21 1.96113 -0.00005 -0.00000 -0.00006 -0.00006 1.96107 A22 1.88646 0.00000 0.00004 -0.00150 -0.00147 1.88499 A23 1.87110 0.00004 -0.00000 -0.00091 -0.00091 1.87018 A24 1.89761 0.00001 -0.00007 0.00561 0.00554 1.90315 A25 1.94473 0.00001 0.00002 -0.00162 -0.00160 1.94314 A26 1.90119 -0.00001 0.00002 -0.00170 -0.00168 1.89951 A27 2.15110 0.00005 -0.00003 0.00188 0.00185 2.15296 A28 2.10950 -0.00010 0.00002 -0.00006 -0.00004 2.10946 A29 2.02255 0.00005 0.00002 -0.00182 -0.00181 2.02074 A30 1.93451 0.00001 -0.00002 0.00295 0.00293 1.93744 A31 1.93248 0.00000 -0.00000 0.00014 0.00013 1.93261 A32 1.91381 -0.00001 -0.00002 0.00100 0.00098 1.91479 A33 1.89912 -0.00000 0.00001 -0.00138 -0.00136 1.89775 A34 1.89506 0.00000 0.00003 -0.00231 -0.00229 1.89277 A35 1.88785 0.00000 0.00001 -0.00055 -0.00055 1.88730 A36 1.97704 0.00000 -0.00001 -0.00038 -0.00039 1.97665 A37 2.10045 0.00006 0.00004 -0.00252 -0.00249 2.09796 A38 2.20507 -0.00007 -0.00003 0.00288 0.00285 2.20792 A39 2.08522 -0.00002 -0.00001 -0.00001 -0.00002 2.08520 A40 2.03250 0.00004 0.00002 -0.00142 -0.00139 2.03111 A41 2.16546 -0.00002 -0.00001 0.00143 0.00142 2.16688 A42 2.13609 0.00000 -0.00001 0.00075 0.00074 2.13683 A43 2.06484 0.00000 -0.00004 0.00450 0.00446 2.06930 A44 2.08222 -0.00000 0.00005 -0.00526 -0.00521 2.07701 A45 1.99617 -0.00001 -0.00001 -0.00018 -0.00019 1.99598 A46 2.08343 -0.00013 -0.00004 0.00148 0.00144 2.08487 A47 2.20357 0.00013 0.00005 -0.00133 -0.00128 2.20229 A48 2.04272 0.00001 0.00001 0.00020 0.00021 2.04293 A49 2.11290 -0.00001 0.00002 -0.00071 -0.00070 2.11221 A50 2.12756 -0.00001 -0.00002 0.00051 0.00049 2.12805 A51 2.06374 -0.00002 0.00001 0.00034 0.00035 2.06409 A52 2.11859 0.00000 0.00002 -0.00195 -0.00192 2.11667 A53 2.10085 0.00001 -0.00003 0.00161 0.00157 2.10242 A54 1.92562 0.00006 0.00000 -0.00073 -0.00074 1.92488 A55 2.14718 -0.00003 0.00001 -0.00198 -0.00199 2.14520 A56 2.21037 -0.00003 -0.00002 0.00277 0.00273 2.21310 A57 1.92680 0.00003 0.00000 0.00094 0.00094 1.92774 A58 2.10158 -0.00005 -0.00003 -0.00267 -0.00270 2.09888 A59 2.25476 0.00001 0.00001 0.00168 0.00169 2.25645 A60 2.06538 0.00002 0.00000 0.00063 0.00064 2.06601 A61 2.08201 0.00000 0.00001 0.00026 0.00027 2.08228 A62 2.13580 -0.00003 -0.00001 -0.00089 -0.00091 2.13489 A63 2.12123 0.00009 0.00002 0.00089 0.00092 2.12215 A64 2.09453 -0.00005 -0.00004 0.00086 0.00082 2.09535 A65 2.06742 -0.00004 0.00002 -0.00175 -0.00174 2.06568 A66 1.99607 0.00009 -0.00001 0.00028 0.00027 1.99633 A67 2.12721 -0.00005 -0.00000 -0.00018 -0.00018 2.12703 A68 2.15991 -0.00005 0.00001 -0.00011 -0.00009 2.15982 A69 2.11241 0.00003 -0.00001 0.00051 0.00050 2.11291 A70 2.10204 -0.00001 0.00006 -0.00079 -0.00074 2.10130 A71 2.06873 -0.00002 -0.00005 0.00027 0.00022 2.06895 A72 2.11223 0.00002 -0.00002 0.00227 0.00225 2.11448 A73 2.07916 0.00000 -0.00005 0.00193 0.00189 2.08105 A74 2.09180 -0.00003 0.00006 -0.00421 -0.00414 2.08765 A75 2.09288 -0.00002 0.00001 -0.00012 -0.00012 2.09276 A76 2.09655 0.00002 -0.00001 -0.00060 -0.00060 2.09595 A77 2.09375 -0.00000 -0.00000 0.00072 0.00072 2.09447 A78 2.09288 -0.00001 0.00001 -0.00129 -0.00128 2.09159 A79 2.09706 0.00000 -0.00001 0.00096 0.00094 2.09800 A80 2.09325 0.00001 0.00000 0.00034 0.00034 2.09359 A81 2.08856 0.00001 -0.00001 0.00039 0.00038 2.08894 A82 2.09687 -0.00004 -0.00001 0.00092 0.00091 2.09777 A83 2.09776 0.00002 0.00002 -0.00131 -0.00129 2.09647 A84 3.14121 0.00002 0.00031 -0.01017 -0.00987 3.13134 A85 3.14117 0.00002 -0.00020 0.00552 0.00532 3.14649 D1 0.01001 0.00001 0.00027 -0.00026 0.00000 0.01001 D2 3.11597 -0.00000 0.00021 -0.00100 -0.00079 3.11519 D3 -0.00447 0.00000 -0.00021 -0.00031 -0.00051 -0.00498 D4 -3.13631 0.00002 -0.00007 0.00504 0.00496 -3.13135 D5 -2.77694 0.00002 -0.00054 -0.00394 -0.00448 -2.78142 D6 -0.69684 -0.00002 -0.00053 -0.00582 -0.00635 -0.70319 D7 1.42953 -0.00001 -0.00050 -0.00751 -0.00801 1.42152 D8 -3.13974 -0.00004 0.00016 -0.00255 -0.00236 3.14109 D9 -0.00287 -0.00004 -0.00003 -0.00837 -0.00840 -0.01128 D10 -1.00649 0.00001 0.00028 0.01118 0.01146 -0.99503 D11 1.08739 -0.00001 0.00021 0.01712 0.01733 1.10472 D12 3.13438 0.00000 0.00026 0.01387 0.01413 -3.13468 D13 2.14094 0.00001 0.00051 0.01835 0.01887 2.15981 D14 -2.04837 -0.00001 0.00045 0.02429 0.02474 -2.02363 D15 -0.00138 0.00000 0.00049 0.02104 0.02154 0.02016 D16 -0.00056 0.00003 0.00013 0.00899 0.00912 0.00856 D17 -3.13707 0.00002 -0.00002 -0.00081 -0.00082 -3.13788 D18 3.13571 0.00003 -0.00009 0.00246 0.00238 3.13809 D19 -0.00079 0.00002 -0.00024 -0.00734 -0.00755 -0.00835 D20 -0.01263 -0.00001 -0.00025 0.00077 0.00052 -0.01211 D21 -3.11605 -0.00000 -0.00020 0.00170 0.00151 -3.11454 D22 0.00925 0.00001 0.00009 -0.00103 -0.00094 0.00831 D23 -3.13876 -0.00001 0.00015 -0.00489 -0.00475 3.13968 D24 0.00547 0.00004 -0.00009 0.00528 0.00518 0.01066 D25 -3.13864 0.00000 0.00006 0.00287 0.00293 -3.13571 D26 0.00365 -0.00000 -0.00017 -0.00537 -0.00553 -0.00189 D27 3.13992 0.00001 -0.00002 0.00485 0.00486 -3.13840 D28 -0.00583 -0.00003 0.00016 -0.00011 0.00005 -0.00578 D29 3.13833 0.00001 0.00002 0.00234 0.00235 3.14068 D30 -0.92122 0.00002 0.00014 -0.00725 -0.00711 -0.92833 D31 1.26697 0.00001 0.00014 -0.00521 -0.00507 1.26190 D32 -2.97529 0.00002 0.00012 -0.00534 -0.00521 -2.98050 D33 -2.98845 -0.00000 0.00014 -0.00527 -0.00513 -2.99358 D34 -0.80027 -0.00002 0.00014 -0.00322 -0.00308 -0.80336 D35 1.24066 -0.00000 0.00012 -0.00335 -0.00323 1.23743 D36 1.16639 -0.00004 0.00014 -0.00437 -0.00423 1.16217 D37 -2.92861 -0.00005 0.00014 -0.00233 -0.00218 -2.93079 D38 -0.88768 -0.00004 0.00013 -0.00246 -0.00233 -0.89000 D39 1.14087 -0.00004 0.00023 -0.01431 -0.01408 1.12679 D40 -0.94652 -0.00001 0.00023 -0.01613 -0.01590 -0.96242 D41 -3.04206 -0.00001 0.00023 -0.01666 -0.01642 -3.05848 D42 -3.09440 -0.00001 0.00023 -0.01555 -0.01532 -3.10972 D43 1.10139 0.00002 0.00023 -0.01737 -0.01715 1.08425 D44 -0.99414 0.00002 0.00023 -0.01790 -0.01767 -1.01181 D45 -0.98078 0.00002 0.00020 -0.01424 -0.01405 -0.99483 D46 -3.06818 0.00005 0.00019 -0.01606 -0.01587 -3.08405 D47 1.11947 0.00005 0.00020 -0.01659 -0.01639 1.10308 D48 -3.10488 0.00000 0.00003 -0.00843 -0.00840 -3.11328 D49 0.04586 0.00000 0.00001 -0.00885 -0.00884 0.03702 D50 1.12465 -0.00002 0.00004 -0.01067 -0.01063 1.11401 D51 -2.00780 -0.00002 0.00002 -0.01110 -0.01107 -2.01887 D52 -0.99698 0.00001 0.00005 -0.00999 -0.00994 -1.00692 D53 2.15376 0.00001 0.00003 -0.01042 -0.01038 2.14338 D54 1.13272 -0.00001 0.00015 -0.01263 -0.01248 1.12023 D55 -0.97664 -0.00001 0.00015 -0.01296 -0.01281 -0.98945 D56 -3.05845 -0.00001 0.00016 -0.01300 -0.01284 -3.07129 D57 -1.08833 -0.00000 0.00015 -0.01411 -0.01396 -1.10229 D58 3.08550 -0.00001 0.00015 -0.01444 -0.01429 3.07122 D59 1.00369 -0.00000 0.00016 -0.01448 -0.01432 0.98938 D60 -3.11701 -0.00001 0.00014 -0.01274 -0.01260 -3.12962 D61 1.05682 -0.00001 0.00014 -0.01307 -0.01293 1.04389 D62 -1.02499 -0.00001 0.00015 -0.01311 -0.01296 -1.03795 D63 1.92282 -0.00002 -0.00000 -0.00848 -0.00849 1.91434 D64 -1.25941 -0.00002 -0.00006 -0.00942 -0.00948 -1.26889 D65 -2.15777 0.00000 0.00000 -0.00649 -0.00649 -2.16426 D66 0.94318 -0.00001 -0.00005 -0.00743 -0.00748 0.93570 D67 -0.11312 -0.00001 0.00003 -0.00901 -0.00899 -0.12210 D68 2.98784 -0.00002 -0.00003 -0.00995 -0.00998 2.97786 D69 0.00604 0.00000 -0.00004 -0.00112 -0.00116 0.00488 D70 -3.13608 0.00001 -0.00002 -0.00175 -0.00177 -3.13784 D71 3.13890 -0.00000 -0.00002 -0.00071 -0.00073 3.13817 D72 -0.00321 0.00000 0.00000 -0.00134 -0.00134 -0.00455 D73 3.13602 -0.00000 0.00001 0.00109 0.00110 3.13712 D74 0.00339 -0.00000 -0.00000 0.00282 0.00282 0.00621 D75 0.00293 -0.00000 -0.00000 0.00068 0.00067 0.00361 D76 -3.12970 0.00000 -0.00002 0.00241 0.00240 -3.12730 D77 -3.14062 0.00000 0.00002 0.00084 0.00086 -3.13976 D78 0.00150 0.00000 0.00002 0.00000 0.00002 0.00152 D79 0.00148 -0.00000 -0.00000 0.00145 0.00145 0.00293 D80 -3.13959 -0.00000 -0.00000 0.00061 0.00061 -3.13897 D81 -0.00101 -0.00000 0.00001 -0.00020 -0.00019 -0.00120 D82 -3.14033 0.00000 -0.00001 -0.00002 -0.00003 -3.14036 D83 3.13154 -0.00000 0.00002 -0.00190 -0.00187 3.12966 D84 -0.00778 -0.00000 0.00001 -0.00172 -0.00171 -0.00949 D85 -0.00145 -0.00001 0.00012 0.00080 0.00091 -0.00054 D86 3.12929 -0.00003 -0.00003 -0.00518 -0.00522 3.12407 D87 -3.13611 0.00002 0.00005 0.00496 0.00501 -3.13110 D88 -0.00537 0.00000 -0.00010 -0.00102 -0.00112 -0.00649 D89 3.07850 0.00000 -0.00183 -0.05202 -0.05385 3.02465 D90 -0.06346 0.00000 -0.00179 -0.05178 -0.05357 -0.11704 D91 -0.07034 -0.00002 -0.00176 -0.05638 -0.05815 -0.12849 D92 3.07088 -0.00003 -0.00172 -0.05614 -0.05787 3.01302 D93 -3.14140 0.00000 0.00000 0.00114 0.00114 -3.14026 D94 0.00070 -0.00000 0.00001 -0.00089 -0.00088 -0.00018 D95 -0.00034 0.00000 0.00000 0.00198 0.00198 0.00165 D96 -3.14143 -0.00000 0.00001 -0.00004 -0.00003 -3.14146 D97 3.14119 0.00000 -0.00000 -0.00174 -0.00174 3.13944 D98 -0.00091 0.00001 -0.00001 0.00030 0.00029 -0.00062 D99 -0.00265 -0.00000 0.00001 -0.00192 -0.00191 -0.00457 D100 3.13844 0.00000 0.00000 0.00012 0.00012 3.13856 D101 3.13849 -0.00002 -0.00010 0.00037 0.00026 3.13875 D102 -0.00646 -0.00003 -0.00017 -0.00367 -0.00384 -0.01031 D103 -0.00274 -0.00002 -0.00014 0.00013 -0.00001 -0.00275 D104 3.13549 -0.00003 -0.00021 -0.00391 -0.00412 3.13138 D105 -3.13865 0.00003 0.00006 -0.00010 -0.00004 -3.13869 D106 0.00127 0.00002 0.00003 0.00096 0.00098 0.00225 D107 0.00259 0.00002 0.00009 0.00014 0.00023 0.00282 D108 -3.14068 0.00002 0.00006 0.00119 0.00125 -3.13943 D109 0.00142 0.00000 0.00009 0.00004 0.00013 0.00154 D110 3.14083 0.00000 0.00002 -0.00176 -0.00174 3.13909 D111 -3.13688 0.00001 0.00015 0.00401 0.00416 -3.13272 D112 0.00253 0.00001 0.00009 0.00221 0.00230 0.00483 D113 -0.00111 -0.00000 0.00000 -0.00057 -0.00057 -0.00167 D114 3.14051 -0.00001 -0.00002 -0.00051 -0.00053 3.13998 D115 -3.14102 -0.00000 0.00004 -0.00163 -0.00160 3.14057 D116 0.00060 -0.00001 0.00002 -0.00158 -0.00156 -0.00096 D117 0.00013 0.00002 0.00001 -0.00046 -0.00046 -0.00033 D118 3.14022 0.00001 -0.00001 -0.00145 -0.00146 3.13876 D119 -3.13929 0.00001 0.00007 0.00134 0.00141 -3.13789 D120 0.00080 0.00001 0.00006 0.00034 0.00040 0.00121 D121 -0.00028 -0.00001 -0.00005 0.00072 0.00067 0.00039 D122 -3.14037 -0.00001 -0.00004 0.00171 0.00167 -3.13870 D123 3.14129 -0.00001 -0.00003 0.00067 0.00064 -3.14126 D124 0.00119 -0.00000 -0.00002 0.00166 0.00164 0.00284 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.241262 0.001800 NO RMS Displacement 0.037530 0.001200 NO Predicted change in Energy=-3.917847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752287 -1.734128 2.516498 2 9 0 -3.576121 -1.218135 1.725611 3 9 0 -7.071822 -1.180396 -1.402661 4 8 0 -0.931967 0.333938 -1.293752 5 7 0 -2.143047 2.072100 0.752159 6 7 0 1.562572 -1.003934 0.190964 7 7 0 -1.827572 2.814873 -0.342919 8 7 0 -3.439238 3.836694 0.857800 9 7 0 8.743357 0.879595 -1.602805 10 6 0 -1.597034 -0.197188 -0.158666 11 6 0 -0.887984 -1.551896 0.203742 12 6 0 -1.462817 0.806937 1.019702 13 6 0 -3.082499 -0.463845 -0.481380 14 6 0 -0.813400 -2.498636 -1.006952 15 6 0 0.484281 -1.373110 0.812390 16 6 0 -3.994177 -0.956302 0.453086 17 6 0 -3.592632 -0.226679 -1.763047 18 6 0 2.668562 -0.966991 1.022900 19 6 0 -5.329531 -1.205651 0.180351 20 6 0 -4.925894 -0.460724 -2.091489 21 6 0 -3.099789 2.701856 1.455909 22 6 0 2.413113 -1.332999 2.321010 23 6 0 -5.767972 -0.947143 -1.106427 24 6 0 3.976322 -0.569100 0.472515 25 6 0 -2.636186 3.857009 -0.238708 26 6 0 5.097563 -0.381665 1.300068 27 6 0 4.126027 -0.367692 -0.909072 28 6 0 6.323673 -0.010470 0.770116 29 6 0 5.347582 0.003798 -1.452006 30 6 0 6.457712 0.185662 -0.613713 31 6 0 7.716831 0.571392 -1.165707 32 1 0 -1.508333 -2.026407 0.965331 33 1 0 -0.406672 1.020833 1.186291 34 1 0 -1.887569 0.401734 1.935068 35 1 0 -0.192500 -2.075603 -1.795860 36 1 0 -1.809702 -2.690113 -1.409655 37 1 0 -0.380866 -3.453850 -0.701479 38 1 0 -1.118322 1.289759 -1.335930 39 1 0 -2.921813 0.142640 -2.526194 40 1 0 -5.993192 -1.585897 0.945307 41 1 0 -5.300261 -0.271781 -3.089077 42 1 0 -3.511347 2.305326 2.371063 43 1 0 3.091103 -1.403770 3.156414 44 1 0 -2.640719 4.650200 -0.970615 45 1 0 5.017084 -0.518789 2.370636 46 1 0 3.272457 -0.505958 -1.558532 47 1 0 7.175917 0.131777 1.421990 48 1 0 5.446135 0.153545 -2.519498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430222 0.000000 3 F 8.768301 4.691209 0.000000 4 O 4.650980 4.303143 6.324784 0.000000 5 N 5.097374 3.718462 6.286080 2.945109 0.000000 6 N 2.568629 5.367233 8.782001 3.196406 4.848560 7 N 5.960314 4.858127 6.677379 2.803788 1.360306 8 N 7.166186 5.130607 6.593675 4.815068 2.192046 9 N 9.362554 12.932455 15.950032 9.695626 11.201863 10 C 3.877886 2.917125 5.699783 1.418742 2.505473 11 C 2.841221 3.107019 6.399875 2.408483 3.874182 12 C 3.688373 3.010861 6.424818 2.420248 1.461140 13 C 5.030555 2.383994 4.156549 2.433350 2.972407 14 C 3.930719 4.091358 6.407978 2.849524 5.074845 15 C 1.762426 4.164716 7.876439 3.058694 4.333122 16 C 5.233699 1.364789 3.600821 3.754103 3.561930 17 C 6.282135 3.626844 3.625496 2.759287 3.702964 18 C 2.547832 6.289114 10.040119 4.474719 5.697452 19 C 6.536466 2.337184 2.354176 4.886909 4.606983 20 C 7.422725 4.118958 2.365887 4.149617 4.716542 21 C 5.970034 3.958025 6.246627 4.226952 1.344327 22 C 1.719728 6.019852 10.190830 5.199495 5.900389 23 C 7.500580 3.591390 1.357272 5.006316 5.070527 24 C 3.991185 7.683157 11.222810 5.294004 6.670893 25 C 7.094626 5.522600 6.812129 4.053333 2.100215 26 C 4.710657 8.724309 12.491464 6.602668 7.664699 27 C 4.998380 8.184614 11.238147 5.120896 6.929182 28 C 6.087790 10.018850 13.620902 7.551323 8.719103 29 C 6.315548 9.551066 12.475831 6.290212 8.077483 30 C 6.784961 10.398120 13.621191 7.422385 8.910517 31 C 8.208467 11.793765 14.893931 8.653005 10.156157 32 H 2.757163 2.346717 6.105370 3.317662 4.152837 33 H 3.271459 3.917813 7.481465 2.626475 2.075725 34 H 3.445113 2.349267 6.365536 3.367945 2.062684 35 H 4.427827 4.958317 6.948459 2.569983 5.244089 36 H 4.784597 3.888039 5.474413 3.150990 5.240537 37 H 3.820582 4.593348 7.101348 3.873221 5.979503 38 H 5.242545 4.658685 6.445951 0.974731 2.454024 39 H 6.515367 4.511949 4.498370 2.348402 3.882897 40 H 6.927633 2.566390 2.615498 5.857914 5.314307 41 H 8.378202 5.200910 2.609217 4.761521 5.496987 42 H 5.875110 3.582678 6.250460 4.895962 2.132485 43 H 2.447180 6.821549 11.140920 6.245694 6.727439 44 H 8.026961 6.525486 7.336020 4.653425 3.140419 45 H 4.436984 8.645711 12.681370 7.038899 7.784578 46 H 4.946264 7.628618 10.367414 4.295662 6.427546 47 H 6.778095 10.840700 14.584188 8.553006 9.542359 48 H 7.138402 10.064967 12.638274 6.497321 8.484119 6 7 8 9 10 6 N 0.000000 7 N 5.134335 0.000000 8 N 6.992457 2.254620 0.000000 9 N 7.637340 10.820220 12.775548 0.000000 10 C 3.279663 3.026484 4.549629 10.496128 0.000000 11 C 2.511105 4.500037 5.997799 10.096459 1.571409 12 C 3.622021 2.453893 3.621033 10.537970 1.553973 13 C 4.724450 3.513403 4.518330 11.954636 1.543327 14 C 3.051947 5.450033 7.106949 10.153773 2.574944 15 C 1.298142 4.921240 6.522125 8.894953 2.580236 16 C 5.563132 4.421488 4.841959 13.032344 2.587815 17 C 5.567621 3.792524 4.837704 12.386531 2.560726 18 C 1.384449 6.031847 7.772250 6.870760 4.492662 19 C 6.895063 5.357438 5.427466 14.337855 3.881168 20 C 6.899628 4.835973 5.419987 13.743497 3.858311 21 C 6.088562 2.206149 1.326958 12.366750 3.642744 22 C 2.317068 6.502674 7.944603 7.769420 4.849757 23 C 7.444684 5.501133 5.671533 14.634276 4.342511 24 C 2.468713 6.767672 8.634234 5.397249 5.621299 25 C 6.437620 1.323164 1.359277 11.841442 4.186019 26 C 3.756793 7.802228 9.532425 4.827967 6.854165 27 C 2.861151 6.774555 8.833569 4.832880 5.774566 28 C 4.898007 8.698517 10.493940 3.503975 7.977161 29 C 4.247490 7.785566 9.860755 3.510136 7.066881 30 C 5.101474 8.696666 10.651056 2.585348 8.076668 31 C 6.495930 9.838995 11.798926 1.157498 9.399624 32 H 3.327995 5.025079 6.173808 10.960717 2.148786 33 H 2.994708 2.752457 4.151318 9.566715 2.170125 34 H 4.113548 3.319046 3.920094 11.214344 2.197007 35 H 2.859409 5.357355 7.248343 9.413820 2.860344 36 H 4.096024 5.607416 7.099010 11.142136 2.797298 37 H 3.251998 6.443478 8.058351 10.141133 3.518460 38 H 3.844429 1.953222 4.084847 9.873813 1.956049 39 H 5.367242 3.620066 5.036386 11.724843 2.734175 40 H 7.615595 6.195054 5.994567 15.157092 4.740620 41 H 7.641544 5.397072 5.993397 14.168905 4.723003 42 H 6.438066 3.234260 2.154125 12.961563 4.040631 43 H 3.360085 7.364485 8.682824 7.733816 5.867216 44 H 7.140459 2.103244 2.154652 12.008927 5.024511 45 H 4.113392 8.082450 9.631630 5.623951 7.088537 46 H 2.496482 6.206120 8.351295 5.643799 5.076111 47 H 5.857893 9.559117 11.257275 3.487906 8.920278 48 H 4.875287 8.045307 10.194193 3.498450 7.436583 11 12 13 14 15 11 C 0.000000 12 C 2.561312 0.000000 13 C 2.543452 2.547844 0.000000 14 C 1.538720 3.931397 3.092800 0.000000 15 C 1.511796 2.930320 3.901606 2.502157 0.000000 16 C 3.172592 3.136535 1.395312 3.824637 4.512141 17 C 3.597162 3.653515 1.399698 3.668459 4.956652 18 C 3.696235 4.496123 5.965797 4.311647 2.231666 19 C 4.455084 4.439201 2.457095 4.845301 5.850464 20 C 4.771107 4.824871 2.447563 4.716133 6.207653 21 C 4.955241 2.541786 3.711476 6.191799 5.464891 22 C 3.927847 4.614711 6.229814 4.779585 2.449069 23 C 5.088865 5.111906 2.799290 5.192764 6.553928 24 C 4.969869 5.637120 7.123760 5.371534 3.599486 25 C 5.701598 3.501903 4.350616 6.656347 6.180312 26 C 6.196624 6.673078 8.372200 6.689051 4.743750 27 C 5.270768 6.027860 7.221844 5.380376 4.151700 28 C 7.396267 7.833254 9.499888 7.764454 5.996422 29 C 6.636563 7.289438 8.498651 6.664679 5.538507 30 C 7.592535 8.111029 9.563211 7.760745 6.336041 31 C 8.968086 9.439143 10.870398 9.067255 7.746208 32 H 1.090877 2.834231 2.648127 2.143790 2.102545 33 H 2.795710 1.090388 3.485032 4.166821 2.581581 34 H 2.795234 1.087428 2.831309 4.268661 3.167988 35 H 2.180911 4.224942 3.560579 1.089426 2.784690 36 H 2.179026 4.272173 2.727265 1.091536 3.454612 37 H 2.166569 4.720952 4.035765 1.092170 2.714729 38 H 3.240162 2.429156 2.768280 3.814858 3.778160 39 H 3.802691 3.891445 2.138904 3.705380 5.004510 40 H 5.158898 5.124012 3.430243 5.610228 6.482330 41 H 5.652392 5.724655 3.428620 5.424578 7.063660 42 H 5.143683 2.875382 3.998582 6.462813 5.650256 43 H 4.957151 5.494629 7.227058 5.811841 3.505839 44 H 6.551121 4.485475 5.156353 7.378771 7.016053 45 H 6.374368 6.750680 8.587216 7.022994 4.868706 46 H 4.637764 5.549216 6.445735 4.579217 3.761269 47 H 8.327387 8.674410 10.450488 8.754886 6.885804 48 H 7.102508 7.790152 8.790489 6.964455 6.168642 16 17 18 19 20 16 C 0.000000 17 C 2.367453 0.000000 18 C 6.687070 6.892903 0.000000 19 C 1.385543 2.784242 8.045890 0.000000 20 C 2.754733 1.392925 8.223837 2.424685 0.000000 21 C 3.897141 4.379600 6.849951 4.676260 5.091229 22 C 6.684640 7.346594 1.372700 8.034126 8.607673 23 C 2.361887 2.383762 8.701123 1.383782 1.384213 24 C 7.979922 7.899624 1.473593 9.332174 9.264735 25 C 5.048829 4.462612 7.280315 5.749803 5.226699 26 C 9.149171 9.215540 2.513856 10.519364 10.581995 27 C 8.254675 7.767036 2.493167 9.554926 9.129296 28 C 10.365960 10.237029 3.786643 11.729171 11.616551 29 C 9.582256 8.948591 3.774220 10.868675 10.303835 30 C 10.568071 10.124248 4.285413 11.895604 11.497309 31 C 11.920656 11.353311 5.713286 13.235457 12.718523 32 H 2.754440 3.876515 4.309539 3.986401 4.845125 33 H 4.161351 4.517214 3.665407 5.495788 5.776004 34 H 2.911757 4.120461 4.843944 4.184473 5.117462 35 H 4.556681 3.870464 4.166546 5.572371 5.010015 36 H 3.353779 3.061409 5.379714 4.137746 3.891751 37 H 4.541672 4.675147 4.296156 5.506479 5.616780 38 H 4.063977 2.933295 4.999750 5.124496 4.258246 39 H 3.351679 1.081105 6.714138 3.865280 2.137606 40 H 2.152843 3.865921 8.684184 1.081754 3.409879 41 H 3.836840 2.162495 8.994099 3.400313 1.082142 42 H 3.814444 4.848560 7.121579 4.520174 5.437496 43 H 7.596671 8.382061 2.218377 8.933268 9.628191 44 H 5.940677 5.031704 7.982194 6.545642 5.709635 45 H 9.223408 9.555097 2.744601 10.598188 10.898475 46 H 7.553369 6.873810 2.690916 8.803833 8.215780 47 H 11.264710 11.235417 4.656481 12.637904 12.615444 48 H 9.959292 9.078330 4.638868 11.191585 10.399014 21 22 23 24 25 21 C 0.000000 22 C 6.886258 0.000000 23 C 5.196149 8.878421 0.000000 24 C 7.857326 2.538523 9.878625 0.000000 25 C 2.102625 7.680088 5.800077 7.988838 0.000000 26 C 8.759508 3.025497 11.143197 1.406114 8.952378 27 C 8.199249 3.781445 9.912917 1.404194 8.001563 28 C 9.829988 4.409856 12.272189 2.431191 9.810921 29 C 9.332393 4.963243 11.161507 2.431532 8.947618 30 C 10.097544 5.222807 12.287935 2.811913 9.814193 31 C 11.331859 6.626713 13.570165 4.239799 10.901356 32 H 5.012970 4.206711 4.858139 5.696319 6.110347 33 H 3.186129 3.844385 6.154106 4.716778 3.878820 34 H 2.643792 4.653398 5.111525 6.121013 4.150259 35 H 6.469193 4.928417 5.730151 4.979373 6.602439 36 H 6.240922 5.795843 4.335641 6.443550 6.702163 37 H 7.066795 4.630310 5.955541 5.355850 7.664808 38 H 3.703322 5.720412 5.164847 5.716750 3.177826 39 H 4.736920 7.357604 3.362141 7.555336 4.371580 40 H 5.197819 8.521883 2.160635 10.032379 6.503584 41 H 5.860161 9.481106 2.146106 9.941244 5.680564 42 H 1.078945 6.952635 5.269142 8.242087 3.159830 43 H 7.620698 1.078229 9.841927 2.946795 8.485545 44 H 3.145602 8.495568 6.413144 8.550377 1.079288 45 H 8.780257 2.728748 11.339792 2.165313 9.193956 46 H 7.744833 4.058733 9.062471 2.150480 7.462538 47 H 10.592290 5.063409 13.232582 3.410299 10.626036 48 H 9.763738 5.902504 11.356252 3.410969 9.178320 26 27 28 29 30 26 C 0.000000 27 C 2.413375 0.000000 28 C 1.386355 2.788714 0.000000 29 C 2.790162 1.387436 2.427093 0.000000 30 C 2.415455 2.414579 1.404071 1.402925 0.000000 31 C 3.721415 3.720432 2.454966 2.453053 1.427888 32 H 6.815797 6.165285 8.089649 7.547769 8.416917 33 H 5.681245 5.183040 6.821607 6.411427 7.145438 34 H 7.057550 6.696603 8.303705 7.998627 8.728499 35 H 6.359164 4.727899 7.301336 5.927449 7.122928 36 H 7.770576 6.393521 8.836497 7.647592 8.789411 37 H 6.592245 5.466219 7.679407 6.733033 7.747251 38 H 6.955529 5.516571 7.842788 6.593564 7.690054 39 H 8.900875 7.248970 9.816726 8.340026 9.572613 40 H 11.161581 10.359602 12.418447 11.699889 12.672568 41 H 11.286781 9.675563 12.250612 10.776479 12.024417 42 H 9.081866 8.731197 10.230032 9.919350 10.619981 43 H 2.918321 4.321192 4.252671 5.320759 5.298510 44 H 9.505613 8.424481 10.252429 9.253850 10.141051 45 H 1.082310 3.401955 2.127728 3.872328 3.387920 46 H 3.393826 1.081433 3.870146 2.139473 3.393651 47 H 2.144305 3.871065 1.082356 3.408671 2.159354 48 H 3.872601 2.146589 3.408597 1.082440 2.157855 31 32 33 34 35 31 C 0.000000 32 H 9.818020 0.000000 33 H 8.469072 3.247791 0.000000 34 H 10.093963 2.641983 1.771161 0.000000 35 H 8.364280 3.059087 4.304301 4.788558 0.000000 36 H 10.072327 2.484329 4.741154 4.555519 1.772603 37 H 9.054875 2.467191 4.856657 4.907857 1.769948 38 H 8.865944 4.055227 2.634457 3.475595 3.520561 39 H 10.733848 4.346659 4.569431 4.586900 3.592094 40 H 14.038341 4.506486 6.169467 4.667595 6.434427 41 H 13.185408 5.821998 6.625468 6.110820 5.569148 42 H 11.899044 4.975144 3.562670 2.539766 6.897140 43 H 6.631693 5.132575 4.689830 5.434952 5.979834 44 H 11.133444 7.043243 4.776559 5.201894 7.204945 45 H 4.580704 6.843162 5.761097 6.979350 6.850045 46 H 4.589930 5.615834 4.837471 6.297223 3.811303 47 H 2.679929 8.960050 7.638169 9.082010 8.337904 48 H 2.676455 8.078418 6.981432 8.584170 6.106304 36 37 38 39 40 36 H 0.000000 37 H 1.768158 0.000000 38 H 4.040151 4.842334 0.000000 39 H 3.241595 4.766628 2.446464 0.000000 40 H 4.926127 6.139981 6.102278 4.946973 0.000000 41 H 4.566485 6.326661 4.795888 2.479032 4.299222 42 H 6.491828 7.239374 4.527664 5.385898 4.830524 43 H 6.820671 5.580388 6.719785 8.416565 9.351288 44 H 7.400239 8.417541 3.707251 4.776708 7.334763 45 H 8.100016 6.869522 7.392746 9.351070 11.153317 46 H 5.533628 4.771936 4.749010 6.302858 9.658557 47 H 9.834767 8.629647 8.817111 10.842159 13.289209 48 H 7.871805 7.090305 6.766381 8.367957 12.078441 41 42 43 44 45 41 H 0.000000 42 H 6.297208 0.000000 43 H 10.521527 7.613574 0.000000 44 H 5.982219 4.174116 9.302511 0.000000 45 H 11.675491 8.983861 2.260540 9.824681 0.000000 46 H 8.711423 8.328567 4.803089 7.867481 4.299099 47 H 13.272814 10.947267 4.695939 11.068290 2.446165 48 H 10.769881 10.429968 6.339352 9.381692 4.954749 46 47 48 46 H 0.000000 47 H 4.952496 0.000000 48 H 2.466430 4.304411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701808 0.0613312 0.0586101 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3071.4748891146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.78D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.001323 -0.001953 -0.000685 Rot= 1.000000 -0.000771 -0.000040 0.000130 Ang= -0.09 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3616 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3269 564. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82525941 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000740383 -0.000219177 0.000025458 2 9 0.000110084 0.000144872 0.000075624 3 9 0.000190811 -0.000046255 -0.000002469 4 8 -0.000105859 -0.000493374 -0.000361785 5 7 0.001063151 -0.001426214 0.001228193 6 7 0.000188349 -0.000401296 0.000547646 7 7 -0.000394129 -0.000417968 -0.000551597 8 7 0.000817162 -0.000024789 -0.000193785 9 7 -0.001134611 -0.000091439 0.000006159 10 6 0.000517509 0.000746568 0.000295876 11 6 -0.000025487 -0.000257671 -0.000223553 12 6 -0.000109778 0.000685320 0.000128594 13 6 -0.000350208 0.000020066 -0.000868993 14 6 0.000124249 -0.000335002 -0.000583308 15 6 0.000802198 0.000111510 0.000192785 16 6 -0.000239203 -0.000011238 0.000488345 17 6 -0.000173943 -0.000143148 -0.000155104 18 6 -0.000627250 0.000004484 -0.000213141 19 6 0.000415916 -0.000142805 0.000402135 20 6 -0.000132579 -0.000148660 0.000316771 21 6 -0.001150669 0.000130014 -0.001129973 22 6 0.000505309 -0.000011684 0.000251677 23 6 -0.000141748 0.000408818 -0.000722276 24 6 0.000641320 0.000258358 0.000039054 25 6 -0.000733092 0.000879604 0.000869247 26 6 0.000166797 0.000065173 -0.000360622 27 6 -0.000175340 0.000200776 -0.001128072 28 6 -0.000732481 -0.000244777 0.000377029 29 6 -0.000113709 -0.000108835 0.000972624 30 6 -0.000243757 0.000189812 -0.000916832 31 6 0.001540183 -0.000103858 0.000503965 32 1 -0.000053814 0.000016804 0.000181638 33 1 -0.000030742 -0.000276121 -0.000473159 34 1 -0.000044305 0.000003193 0.000199153 35 1 -0.000030735 0.000164065 0.000214405 36 1 0.000020819 0.000058130 0.000075542 37 1 -0.000151573 0.000131089 0.000114359 38 1 0.000240329 0.000143044 -0.000037058 39 1 0.000439656 0.000091592 0.000299134 40 1 0.000004178 0.000013011 -0.000012068 41 1 -0.000178590 -0.000040575 -0.000002574 42 1 -0.000053060 0.000318211 0.000058131 43 1 0.000226087 0.000076774 -0.000196356 44 1 -0.000043028 0.000034791 0.000050970 45 1 -0.000008280 0.000043780 0.000159366 46 1 -0.000248311 -0.000077256 0.000194682 47 1 0.000207653 0.000052816 0.000098598 48 1 -0.000055096 0.000029469 -0.000234433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540183 RMS 0.000441689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033268 RMS 0.000266484 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 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 DE= 6.83D-05 DEPred=-3.92D-06 R=-1.74D+01 Trust test=-1.74D+01 RLast= 1.44D-01 DXMaxT set to 7.07D-02 ITU= -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 -1 ITU= -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00024 0.00161 0.00228 0.00295 0.00508 Eigenvalues --- 0.00602 0.00771 0.01045 0.01256 0.01352 Eigenvalues --- 0.01484 0.01546 0.01740 0.01926 0.02019 Eigenvalues --- 0.02050 0.02107 0.02122 0.02133 0.02145 Eigenvalues --- 0.02153 0.02163 0.02178 0.02187 0.02217 Eigenvalues --- 0.02232 0.02255 0.02281 0.02283 0.02291 Eigenvalues --- 0.02369 0.02467 0.02499 0.02672 0.03742 Eigenvalues --- 0.04046 0.04698 0.04897 0.05149 0.05368 Eigenvalues --- 0.05521 0.05592 0.05821 0.06276 0.06514 Eigenvalues --- 0.07867 0.08019 0.08958 0.09455 0.10718 Eigenvalues --- 0.12701 0.13632 0.14753 0.15346 0.15767 Eigenvalues --- 0.15883 0.15977 0.15997 0.16004 0.16019 Eigenvalues --- 0.16032 0.16042 0.16224 0.16584 0.17511 Eigenvalues --- 0.17886 0.18399 0.19485 0.20056 0.20777 Eigenvalues --- 0.21974 0.22116 0.22480 0.22867 0.23586 Eigenvalues --- 0.23877 0.24103 0.24590 0.24667 0.24958 Eigenvalues --- 0.25120 0.25196 0.25935 0.26221 0.26853 Eigenvalues --- 0.27490 0.28715 0.28970 0.30884 0.31098 Eigenvalues --- 0.31795 0.32364 0.33084 0.33634 0.34488 Eigenvalues --- 0.34625 0.34752 0.34883 0.35038 0.35397 Eigenvalues --- 0.35584 0.35608 0.35657 0.35715 0.35787 Eigenvalues --- 0.35903 0.35908 0.36029 0.36271 0.36827 Eigenvalues --- 0.38107 0.39121 0.40537 0.41407 0.42359 Eigenvalues --- 0.42912 0.43590 0.43801 0.44030 0.44678 Eigenvalues --- 0.45349 0.45665 0.46412 0.47345 0.47571 Eigenvalues --- 0.47582 0.47975 0.48666 0.49895 0.50265 Eigenvalues --- 0.51077 0.52195 0.54385 0.56912 0.59372 Eigenvalues --- 0.63234 0.81786 1.33707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.43552787D-04. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 46 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27084 0.38064 0.34852 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01592441 RMS(Int)= 0.00006320 Iteration 2 RMS(Cart)= 0.00012291 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33050 0.00006 -0.00034 -0.00107 -0.00142 3.32908 R2 3.24982 0.00081 0.00234 0.00015 0.00249 3.25230 R3 2.57908 0.00008 -0.00012 -0.00062 -0.00074 2.57834 R4 2.56487 -0.00017 -0.00025 0.00203 0.00178 2.56665 R5 2.68103 0.00025 0.00069 0.00162 0.00231 2.68334 R6 1.84198 0.00010 -0.00017 -0.00015 -0.00032 1.84166 R7 2.57061 0.00044 0.00112 0.00090 0.00202 2.57262 R8 2.76115 -0.00027 -0.00161 -0.00034 -0.00195 2.75921 R9 2.54041 0.00069 0.00098 0.00007 0.00106 2.54147 R10 2.45313 -0.00068 -0.00101 0.00057 -0.00044 2.45270 R11 2.61623 -0.00094 -0.00162 -0.00063 -0.00226 2.61397 R12 2.50042 0.00078 0.00092 0.00058 0.00151 2.50193 R13 2.50759 -0.00029 -0.00099 0.00090 -0.00009 2.50749 R14 2.56866 -0.00100 -0.00173 -0.00051 -0.00224 2.56642 R15 2.18735 -0.00103 -0.00070 -0.00001 -0.00071 2.18664 R16 2.96953 0.00045 0.00143 -0.00011 0.00132 2.97085 R17 2.93658 0.00002 -0.00014 -0.00056 -0.00070 2.93589 R18 2.91647 0.00007 0.00105 0.00025 0.00130 2.91777 R19 2.90776 0.00013 0.00063 0.00043 0.00106 2.90882 R20 2.85688 0.00029 0.00086 0.00079 0.00164 2.85852 R21 2.06146 0.00015 0.00042 -0.00009 0.00033 2.06179 R22 2.06053 -0.00016 -0.00024 -0.00037 -0.00061 2.05992 R23 2.05494 0.00018 0.00020 0.00010 0.00030 2.05525 R24 2.63676 0.00010 0.00065 0.00034 0.00098 2.63774 R25 2.64505 -0.00032 -0.00084 -0.00026 -0.00110 2.64394 R26 2.05872 -0.00011 -0.00034 0.00009 -0.00025 2.05847 R27 2.06270 -0.00006 -0.00019 -0.00032 -0.00051 2.06219 R28 2.06390 -0.00014 -0.00033 -0.00036 -0.00069 2.06321 R29 2.61830 -0.00024 -0.00059 -0.00029 -0.00089 2.61741 R30 2.63225 0.00008 0.00028 0.00013 0.00041 2.63266 R31 2.04299 0.00009 0.00015 0.00004 0.00019 2.04319 R32 2.59403 0.00008 0.00022 0.00008 0.00030 2.59432 R33 2.78469 0.00002 0.00062 0.00042 0.00104 2.78573 R34 2.61497 0.00060 0.00108 0.00059 0.00168 2.61665 R35 2.04422 -0.00002 -0.00003 -0.00000 -0.00003 2.04419 R36 2.61578 -0.00031 -0.00080 -0.00061 -0.00141 2.61438 R37 2.04495 0.00006 0.00012 0.00013 0.00025 2.04520 R38 2.03891 -0.00005 -0.00003 -0.00034 -0.00036 2.03855 R39 2.03756 -0.00002 -0.00024 -0.00041 -0.00065 2.03690 R40 2.65717 -0.00032 -0.00049 0.00058 0.00009 2.65726 R41 2.65354 0.00031 0.00075 0.00096 0.00171 2.65525 R42 2.03956 -0.00001 0.00001 -0.00008 -0.00007 2.03949 R43 2.61983 -0.00066 -0.00115 -0.00081 -0.00196 2.61787 R44 2.04527 0.00015 0.00047 0.00009 0.00057 2.04583 R45 2.62187 -0.00021 -0.00037 -0.00040 -0.00078 2.62110 R46 2.04361 0.00009 -0.00008 -0.00012 -0.00020 2.04341 R47 2.65331 0.00023 0.00062 0.00076 0.00137 2.65468 R48 2.04536 0.00023 0.00049 0.00023 0.00073 2.04608 R49 2.65114 0.00007 -0.00023 0.00030 0.00006 2.65121 R50 2.04552 0.00023 0.00059 0.00034 0.00093 2.04644 R51 2.69832 0.00011 0.00012 -0.00045 -0.00033 2.69799 A1 1.55996 -0.00033 -0.00052 -0.00030 -0.00082 1.55914 A2 1.88820 0.00032 0.00033 -0.00092 -0.00059 1.88761 A3 2.10858 0.00036 -0.00166 -0.00065 -0.00232 2.10626 A4 1.90783 -0.00086 -0.00133 -0.00085 -0.00219 1.90563 A5 2.26672 0.00049 0.00303 0.00153 0.00456 2.27127 A6 1.96438 0.00032 0.00085 -0.00067 0.00018 1.96456 A7 1.79767 0.00023 0.00027 -0.00026 0.00000 1.79767 A8 1.79800 0.00022 0.00075 -0.00127 -0.00052 1.79748 A9 1.87102 -0.00036 0.00004 -0.00038 -0.00035 1.87067 A10 1.90106 0.00046 0.00094 0.00139 0.00233 1.90339 A11 1.92686 -0.00003 -0.00091 -0.00103 -0.00194 1.92492 A12 1.92112 0.00022 0.00067 0.00018 0.00085 1.92197 A13 1.91089 0.00009 -0.00175 0.00029 -0.00146 1.90943 A14 1.93193 -0.00037 0.00099 -0.00044 0.00055 1.93249 A15 1.95071 -0.00030 -0.00061 0.00031 -0.00030 1.95041 A16 1.98283 0.00025 -0.00008 0.00072 0.00064 1.98347 A17 1.85398 0.00003 -0.00050 -0.00076 -0.00126 1.85272 A18 1.92361 -0.00007 -0.00067 -0.00016 -0.00083 1.92278 A19 1.88519 0.00014 0.00166 -0.00001 0.00165 1.88684 A20 1.86142 -0.00004 0.00038 -0.00019 0.00019 1.86161 A21 1.96107 0.00021 0.00011 -0.00091 -0.00079 1.96028 A22 1.88499 0.00039 0.00111 0.00081 0.00192 1.88691 A23 1.87018 -0.00034 0.00063 -0.00010 0.00053 1.87072 A24 1.90315 -0.00045 -0.00403 -0.00142 -0.00545 1.89770 A25 1.94314 0.00007 0.00108 0.00131 0.00239 1.94552 A26 1.89951 0.00014 0.00123 0.00036 0.00159 1.90110 A27 2.15296 -0.00030 -0.00132 -0.00135 -0.00267 2.15029 A28 2.10946 -0.00010 0.00003 0.00025 0.00027 2.10973 A29 2.02074 0.00040 0.00129 0.00110 0.00239 2.02313 A30 1.93744 -0.00030 -0.00212 0.00049 -0.00163 1.93581 A31 1.93261 -0.00003 -0.00010 -0.00019 -0.00029 1.93232 A32 1.91479 -0.00012 -0.00073 -0.00120 -0.00193 1.91286 A33 1.89775 0.00017 0.00100 0.00023 0.00123 1.89898 A34 1.89277 0.00024 0.00167 0.00075 0.00241 1.89519 A35 1.88730 0.00007 0.00039 -0.00005 0.00033 1.88763 A36 1.97665 0.00015 0.00022 0.00072 0.00094 1.97759 A37 2.09796 0.00059 0.00186 -0.00006 0.00180 2.09976 A38 2.20792 -0.00074 -0.00206 -0.00064 -0.00270 2.20522 A39 2.08520 -0.00001 -0.00001 0.00018 0.00017 2.08536 A40 2.03111 0.00031 0.00101 0.00068 0.00169 2.03280 A41 2.16688 -0.00030 -0.00100 -0.00086 -0.00186 2.16502 A42 2.13683 -0.00010 -0.00053 -0.00019 -0.00071 2.13611 A43 2.06930 -0.00049 -0.00323 -0.00069 -0.00392 2.06537 A44 2.07701 0.00059 0.00377 0.00088 0.00466 2.08167 A45 1.99598 0.00011 0.00004 0.00022 0.00026 1.99624 A46 2.08487 -0.00048 -0.00117 -0.00004 -0.00120 2.08367 A47 2.20229 0.00036 0.00115 -0.00019 0.00096 2.20325 A48 2.04293 -0.00003 -0.00012 -0.00051 -0.00063 2.04230 A49 2.11221 0.00002 0.00051 -0.00032 0.00020 2.11240 A50 2.12805 0.00001 -0.00039 0.00083 0.00044 2.12848 A51 2.06409 -0.00007 -0.00022 -0.00096 -0.00118 2.06291 A52 2.11667 0.00021 0.00141 0.00041 0.00182 2.11849 A53 2.10242 -0.00014 -0.00119 0.00055 -0.00064 2.10178 A54 1.92488 0.00046 0.00053 0.00130 0.00180 1.92668 A55 2.14520 0.00007 0.00141 0.00085 0.00223 2.14743 A56 2.21310 -0.00052 -0.00194 -0.00211 -0.00408 2.20902 A57 1.92774 -0.00025 -0.00060 0.00002 -0.00058 1.92716 A58 2.09888 0.00044 0.00176 0.00083 0.00258 2.10146 A59 2.25645 -0.00019 -0.00111 -0.00081 -0.00192 2.25452 A60 2.06601 -0.00002 -0.00042 -0.00050 -0.00092 2.06509 A61 2.08228 -0.00007 -0.00017 -0.00091 -0.00108 2.08120 A62 2.13489 0.00010 0.00059 0.00141 0.00200 2.13689 A63 2.12215 -0.00024 -0.00055 -0.00060 -0.00114 2.12101 A64 2.09535 -0.00018 -0.00065 -0.00016 -0.00081 2.09454 A65 2.06568 0.00042 0.00120 0.00076 0.00195 2.06763 A66 1.99633 -0.00004 -0.00018 0.00114 0.00095 1.99728 A67 2.12703 0.00010 0.00010 -0.00030 -0.00019 2.12683 A68 2.15982 -0.00005 0.00008 -0.00084 -0.00075 2.15907 A69 2.11291 -0.00005 -0.00033 -0.00032 -0.00065 2.11226 A70 2.10130 0.00004 0.00069 0.00138 0.00207 2.10337 A71 2.06895 0.00001 -0.00034 -0.00106 -0.00140 2.06754 A72 2.11448 -0.00052 -0.00160 -0.00062 -0.00222 2.11226 A73 2.08105 -0.00006 -0.00147 0.00017 -0.00130 2.07975 A74 2.08765 0.00058 0.00307 0.00045 0.00352 2.09117 A75 2.09276 0.00002 0.00010 -0.00034 -0.00024 2.09252 A76 2.09595 0.00004 0.00040 -0.00048 -0.00008 2.09587 A77 2.09447 -0.00006 -0.00050 0.00082 0.00032 2.09479 A78 2.09159 0.00018 0.00093 -0.00020 0.00073 2.09232 A79 2.09800 -0.00017 -0.00071 -0.00068 -0.00138 2.09662 A80 2.09359 -0.00001 -0.00023 0.00088 0.00065 2.09424 A81 2.08894 -0.00006 -0.00031 0.00073 0.00042 2.08936 A82 2.09777 -0.00035 -0.00071 -0.00035 -0.00105 2.09672 A83 2.09647 0.00041 0.00101 -0.00038 0.00063 2.09710 A84 3.13134 0.00096 0.00750 0.00216 0.00966 3.14100 A85 3.14649 -0.00033 -0.00350 -0.00307 -0.00657 3.13992 D1 0.01001 0.00004 0.00024 -0.00139 -0.00115 0.00886 D2 3.11519 0.00001 0.00080 -0.00093 -0.00012 3.11506 D3 -0.00498 0.00003 0.00019 0.00296 0.00315 -0.00183 D4 -3.13135 -0.00001 -0.00371 0.00066 -0.00306 -3.13441 D5 -2.78142 -0.00003 0.00288 -0.00474 -0.00185 -2.78327 D6 -0.70319 0.00028 0.00422 -0.00398 0.00023 -0.70296 D7 1.42152 0.00010 0.00548 -0.00428 0.00120 1.42272 D8 3.14109 0.00029 0.00222 0.00379 0.00601 -3.13608 D9 -0.01128 0.00043 0.00591 0.00553 0.01144 0.00016 D10 -0.99503 0.00007 -0.00819 0.00239 -0.00580 -1.00083 D11 1.10472 -0.00011 -0.01239 0.00060 -0.01179 1.09293 D12 -3.13468 0.00008 -0.01005 0.00139 -0.00866 3.13985 D13 2.15981 -0.00009 -0.01270 0.00026 -0.01244 2.14737 D14 -2.02363 -0.00027 -0.01691 -0.00152 -0.01843 -2.04205 D15 0.02016 -0.00008 -0.01456 -0.00073 -0.01530 0.00487 D16 0.00856 -0.00048 -0.00637 -0.00739 -0.01376 -0.00520 D17 -3.13788 -0.00004 0.00058 0.00119 0.00179 -3.13609 D18 3.13809 -0.00033 -0.00226 -0.00545 -0.00772 3.13037 D19 -0.00835 0.00012 0.00468 0.00313 0.00783 -0.00052 D20 -0.01211 -0.00010 -0.00061 -0.00059 -0.00121 -0.01331 D21 -3.11454 -0.00010 -0.00132 -0.00111 -0.00243 -3.11697 D22 0.00831 0.00012 0.00077 0.00300 0.00377 0.01208 D23 3.13968 0.00011 0.00362 0.00242 0.00604 -3.13746 D24 0.01066 -0.00024 -0.00368 -0.00201 -0.00570 0.00496 D25 -3.13571 -0.00015 -0.00202 -0.00203 -0.00405 -3.13976 D26 -0.00189 0.00031 0.00383 0.00572 0.00956 0.00767 D27 -3.13840 -0.00016 -0.00344 -0.00329 -0.00670 3.13809 D28 -0.00578 -0.00003 0.00002 -0.00224 -0.00221 -0.00799 D29 3.14068 -0.00012 -0.00167 -0.00222 -0.00389 3.13679 D30 -0.92833 0.00024 0.00522 -0.00283 0.00238 -0.92595 D31 1.26190 0.00011 0.00374 -0.00221 0.00153 1.26343 D32 -2.98050 0.00022 0.00384 -0.00253 0.00131 -2.97919 D33 -2.99358 -0.00022 0.00370 -0.00437 -0.00068 -2.99426 D34 -0.80336 -0.00036 0.00222 -0.00375 -0.00152 -0.80488 D35 1.23743 -0.00025 0.00232 -0.00407 -0.00174 1.23569 D36 1.16217 0.00005 0.00317 -0.00413 -0.00096 1.16121 D37 -2.93079 -0.00009 0.00169 -0.00350 -0.00181 -2.93260 D38 -0.89000 0.00002 0.00180 -0.00382 -0.00203 -0.89203 D39 1.12679 0.00040 0.01046 0.00693 0.01739 1.14418 D40 -0.96242 0.00008 0.01169 0.00743 0.01912 -0.94330 D41 -3.05848 0.00016 0.01212 0.00709 0.01921 -3.03927 D42 -3.10972 0.00036 0.01145 0.00738 0.01883 -3.09089 D43 1.08425 0.00004 0.01268 0.00789 0.02056 1.10481 D44 -1.01181 0.00012 0.01310 0.00755 0.02065 -0.99116 D45 -0.99483 0.00037 0.01035 0.00758 0.01793 -0.97690 D46 -3.08405 0.00005 0.01158 0.00808 0.01966 -3.06439 D47 1.10308 0.00013 0.01201 0.00774 0.01975 1.12283 D48 -3.11328 -0.00008 0.00612 -0.00196 0.00416 -3.10912 D49 0.03702 -0.00013 0.00645 -0.00228 0.00417 0.04119 D50 1.11401 0.00033 0.00768 -0.00106 0.00662 1.12063 D51 -2.01887 0.00027 0.00800 -0.00138 0.00663 -2.01224 D52 -1.00692 0.00024 0.00735 -0.00119 0.00616 -1.00076 D53 2.14338 0.00018 0.00768 -0.00151 0.00618 2.14955 D54 1.12023 0.00004 0.00916 0.00273 0.01189 1.13212 D55 -0.98945 0.00006 0.00939 0.00224 0.01163 -0.97782 D56 -3.07129 0.00006 0.00943 0.00318 0.01261 -3.05867 D57 -1.10229 -0.00001 0.01026 0.00165 0.01191 -1.09037 D58 3.07122 0.00001 0.01049 0.00116 0.01165 3.08287 D59 0.98938 0.00002 0.01053 0.00211 0.01264 1.00202 D60 -3.12962 -0.00001 0.00923 0.00197 0.01120 -3.11842 D61 1.04389 0.00001 0.00945 0.00148 0.01094 1.05482 D62 -1.03795 0.00002 0.00949 0.00243 0.01192 -1.02603 D63 1.91434 0.00020 0.00676 0.00227 0.00903 1.92336 D64 -1.26889 0.00019 0.00747 0.00284 0.01031 -1.25858 D65 -2.16426 -0.00006 0.00533 0.00312 0.00846 -2.15580 D66 0.93570 -0.00007 0.00604 0.00369 0.00973 0.94543 D67 -0.12210 0.00005 0.00717 0.00292 0.01009 -0.11202 D68 2.97786 0.00004 0.00788 0.00349 0.01137 2.98922 D69 0.00488 0.00005 0.00087 -0.00143 -0.00056 0.00432 D70 -3.13784 0.00001 0.00129 0.00011 0.00140 -3.13645 D71 3.13817 0.00010 0.00055 -0.00113 -0.00058 3.13759 D72 -0.00455 0.00006 0.00097 0.00040 0.00138 -0.00317 D73 3.13712 0.00001 -0.00081 0.00072 -0.00009 3.13704 D74 0.00621 -0.00001 -0.00208 -0.00030 -0.00238 0.00383 D75 0.00361 -0.00004 -0.00049 0.00044 -0.00005 0.00355 D76 -3.12730 -0.00006 -0.00177 -0.00058 -0.00235 -3.12965 D77 -3.13976 -0.00009 -0.00063 0.00039 -0.00024 -3.14000 D78 0.00152 -0.00006 -0.00001 0.00060 0.00059 0.00211 D79 0.00293 -0.00005 -0.00104 -0.00110 -0.00214 0.00079 D80 -3.13897 -0.00001 -0.00042 -0.00089 -0.00132 -3.14029 D81 -0.00120 0.00001 0.00014 -0.00053 -0.00039 -0.00160 D82 -3.14036 0.00001 0.00001 0.00015 0.00016 -3.14020 D83 3.12966 0.00002 0.00138 0.00049 0.00187 3.13153 D84 -0.00949 0.00003 0.00126 0.00116 0.00242 -0.00707 D85 -0.00054 -0.00009 -0.00057 -0.00399 -0.00456 -0.00510 D86 3.12407 -0.00003 0.00381 -0.00140 0.00240 3.12647 D87 -3.13110 -0.00006 -0.00363 -0.00337 -0.00700 -3.13810 D88 -0.00649 -0.00001 0.00075 -0.00079 -0.00004 -0.00653 D89 3.02465 0.00007 0.03833 -0.03131 0.00702 3.03167 D90 -0.11704 0.00006 0.03818 -0.03211 0.00607 -0.11096 D91 -0.12849 0.00005 0.04154 -0.03195 0.00959 -0.11890 D92 3.01302 0.00003 0.04139 -0.03275 0.00864 3.02165 D93 -3.14026 -0.00003 -0.00082 -0.00103 -0.00185 3.14108 D94 -0.00018 0.00002 0.00062 0.00099 0.00161 0.00143 D95 0.00165 -0.00007 -0.00144 -0.00124 -0.00268 -0.00104 D96 -3.14146 -0.00002 -0.00000 0.00078 0.00078 -3.14069 D97 3.13944 0.00005 0.00126 0.00182 0.00307 -3.14067 D98 -0.00062 -0.00000 -0.00020 -0.00022 -0.00042 -0.00103 D99 -0.00457 0.00005 0.00138 0.00115 0.00253 -0.00204 D100 3.13856 -0.00000 -0.00007 -0.00089 -0.00096 3.13760 D101 3.13875 -0.00008 -0.00045 -0.00282 -0.00327 3.13548 D102 -0.01031 -0.00006 0.00255 -0.00314 -0.00060 -0.01090 D103 -0.00275 -0.00007 -0.00030 -0.00203 -0.00234 -0.00509 D104 3.13138 -0.00004 0.00269 -0.00235 0.00034 3.13172 D105 -3.13869 0.00007 0.00020 0.00225 0.00245 -3.13624 D106 0.00225 0.00004 -0.00058 0.00144 0.00086 0.00311 D107 0.00282 0.00006 0.00006 0.00148 0.00153 0.00435 D108 -3.13943 0.00002 -0.00073 0.00067 -0.00006 -3.13949 D109 0.00154 0.00002 0.00007 0.00111 0.00118 0.00273 D110 3.13909 0.00003 0.00139 0.00038 0.00177 3.14087 D111 -3.13272 -0.00000 -0.00287 0.00142 -0.00146 -3.13417 D112 0.00483 0.00001 -0.00155 0.00069 -0.00087 0.00397 D113 -0.00167 0.00000 0.00041 -0.00000 0.00041 -0.00126 D114 3.13998 -0.00003 0.00036 -0.00033 0.00003 3.14001 D115 3.14057 0.00004 0.00121 0.00081 0.00202 -3.14060 D116 -0.00096 0.00001 0.00116 0.00048 0.00164 0.00068 D117 -0.00033 0.00004 0.00040 0.00040 0.00080 0.00047 D118 3.13876 0.00005 0.00112 0.00021 0.00133 3.14009 D119 -3.13789 0.00003 -0.00092 0.00114 0.00022 -3.13767 D120 0.00121 0.00004 -0.00020 0.00095 0.00074 0.00195 D121 0.00039 -0.00005 -0.00064 -0.00095 -0.00159 -0.00120 D122 -3.13870 -0.00006 -0.00136 -0.00076 -0.00212 -3.14082 D123 -3.14126 -0.00002 -0.00059 -0.00063 -0.00122 3.14071 D124 0.00284 -0.00003 -0.00131 -0.00044 -0.00174 0.00109 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.063672 0.001800 NO RMS Displacement 0.015920 0.001200 NO Predicted change in Energy=-7.223482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755760 -1.749960 2.521776 2 9 0 -3.575108 -1.187361 1.730732 3 9 0 -7.063459 -1.167934 -1.407984 4 8 0 -0.920122 0.324564 -1.297476 5 7 0 -2.146464 2.068591 0.750289 6 7 0 1.562701 -1.012073 0.197591 7 7 0 -1.841115 2.812275 -0.348361 8 7 0 -3.454585 3.826538 0.857002 9 7 0 8.727062 0.897459 -1.614624 10 6 0 -1.588919 -0.196701 -0.158490 11 6 0 -0.887926 -1.554590 0.210643 12 6 0 -1.452438 0.811651 1.015514 13 6 0 -3.075391 -0.458644 -0.483716 14 6 0 -0.816960 -2.506587 -0.996858 15 6 0 0.485693 -1.382147 0.820224 16 6 0 -3.990588 -0.936746 0.455528 17 6 0 -3.579994 -0.232082 -1.768850 18 6 0 2.669680 -0.978022 1.026344 19 6 0 -5.325702 -1.183330 0.181494 20 6 0 -4.913838 -0.462730 -2.098258 21 6 0 -3.111917 2.690253 1.450400 22 6 0 2.418290 -1.351767 2.323208 23 6 0 -5.759056 -0.934666 -1.109892 24 6 0 3.974611 -0.571695 0.473933 25 6 0 -2.654032 3.851625 -0.239766 26 6 0 5.099458 -0.395016 1.299033 27 6 0 4.115814 -0.352844 -0.906815 28 6 0 6.322686 -0.019904 0.767892 29 6 0 5.335267 0.023794 -1.449878 30 6 0 6.449976 0.192635 -0.614889 31 6 0 7.707762 0.581118 -1.167539 32 1 0 -1.512612 -2.021001 0.973937 33 1 0 -0.395724 1.033147 1.165633 34 1 0 -1.862442 0.406624 1.937849 35 1 0 -0.182531 -2.094151 -1.780411 36 1 0 -1.812354 -2.684243 -1.407333 37 1 0 -0.402314 -3.466451 -0.682587 38 1 0 -1.101960 1.280826 -1.345122 39 1 0 -2.902035 0.127849 -2.530317 40 1 0 -5.993274 -1.553144 0.948139 41 1 0 -5.286557 -0.283016 -3.098306 42 1 0 -3.519549 2.296063 2.368091 43 1 0 3.099587 -1.423494 3.155386 44 1 0 -2.664033 4.645799 -0.970498 45 1 0 5.025810 -0.545870 2.368548 46 1 0 3.257573 -0.483574 -1.551485 47 1 0 7.178788 0.112509 1.417417 48 1 0 5.428082 0.187239 -2.516372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438320 0.000000 3 F 8.770516 4.692602 0.000000 4 O 4.658210 4.301733 6.323002 0.000000 5 N 5.112965 3.688294 6.269775 2.956161 0.000000 6 N 2.568553 5.364543 8.775694 3.191588 4.853234 7 N 5.982929 4.829746 6.651146 2.817402 1.361372 8 N 7.183023 5.090885 6.564974 4.830021 2.193843 9 N 9.362707 12.918253 15.926365 9.669382 11.189188 10 C 3.885095 2.914707 5.698695 1.419963 2.503655 11 C 2.842747 3.109095 6.395832 2.409705 3.873317 12 C 3.702272 3.002217 6.424613 2.422919 1.460109 13 C 5.037678 2.384225 4.154762 2.433270 2.961856 14 C 3.927686 4.097253 6.401544 2.848935 5.074678 15 C 1.761676 4.166181 7.874039 3.061671 4.340592 16 C 5.240088 1.364396 3.601203 3.753890 3.538323 17 C 6.285872 3.627624 3.624993 2.758073 3.700563 18 C 2.548586 6.287874 10.034740 4.470296 5.705550 19 C 6.540808 2.337677 2.355096 4.885717 4.583238 20 C 7.426037 4.120492 2.365304 4.148596 4.709582 21 C 5.985171 3.915230 6.218573 4.236894 1.344886 22 C 1.721044 6.024855 10.191131 5.202349 5.916918 23 C 7.503103 3.592024 1.358212 5.003612 5.052786 24 C 3.992865 7.678336 11.213211 5.282005 6.671960 25 C 7.115515 5.488408 6.782607 4.070055 2.101676 26 C 4.711548 8.721368 12.484466 6.595074 7.672931 27 C 4.999713 8.173332 11.220147 5.096288 6.915597 28 C 6.087681 10.012808 13.610337 7.539408 8.722879 29 C 6.316021 9.538237 12.455938 6.264470 8.062149 30 C 6.785016 10.387908 13.604892 7.402816 8.904028 31 C 8.208245 11.782641 14.876356 8.632675 10.148715 32 H 2.759490 2.349805 6.100260 3.318439 4.144461 33 H 3.303139 3.918989 7.478432 2.616101 2.075993 34 H 3.441919 2.348810 6.381568 3.370760 2.062306 35 H 4.416749 4.965881 6.952967 2.574384 5.252609 36 H 4.786021 3.898129 5.465647 3.140234 5.230334 37 H 3.815156 4.591839 7.083801 3.875307 5.977615 38 H 5.252589 4.655028 6.445141 0.974562 2.470286 39 H 6.513775 4.509916 4.500682 2.342343 3.885839 40 H 6.932859 2.567836 2.616295 5.857085 5.287160 41 H 8.381339 5.202548 2.607230 4.762131 5.495628 42 H 5.888310 3.541688 6.230354 4.907159 2.134101 43 H 2.449809 6.829124 11.143480 6.248339 6.745384 44 H 8.049639 6.492492 7.303823 4.671317 3.141812 45 H 4.439216 8.648358 12.680678 7.039282 7.803569 46 H 4.945125 7.612739 10.344692 4.262716 6.404322 47 H 6.778177 10.836701 14.576146 8.544469 9.551526 48 H 7.139066 10.049122 12.613629 6.465622 8.460752 6 7 8 9 10 6 N 0.000000 7 N 5.148754 0.000000 8 N 7.001439 2.254976 0.000000 9 N 7.632726 10.814634 12.770316 0.000000 10 C 3.274802 3.025491 4.549548 10.475541 0.000000 11 C 2.509993 4.504505 5.996838 10.089209 1.572105 12 C 3.617462 2.452289 3.622605 10.514143 1.553604 13 C 4.720419 3.498667 4.506007 11.933811 1.544016 14 C 3.053369 5.455248 7.106500 10.151724 2.575724 15 C 1.297911 4.936882 6.531275 8.890739 2.582088 16 C 5.559786 4.395638 4.810131 13.014932 2.587026 17 C 5.560808 3.782803 4.835620 12.359743 2.561033 18 C 1.383255 6.050077 7.785827 6.869062 4.488870 19 C 6.890550 5.328035 5.390378 14.319074 3.879765 20 C 6.893349 4.819692 5.409326 13.717075 3.858570 21 C 6.093341 2.205758 1.326909 12.360012 3.639032 22 C 2.316392 6.528328 7.965882 7.769565 4.852909 23 C 7.437985 5.474464 5.643432 14.610238 4.340484 24 C 2.467308 6.778650 8.642000 5.395023 5.611902 25 C 6.451952 1.323962 1.358093 11.838354 4.186886 26 C 3.755341 7.821264 9.549271 4.829017 6.848218 27 C 2.858791 6.768667 8.825488 4.829891 5.755723 28 C 4.895621 8.712916 10.507049 3.506988 7.967617 29 C 4.244931 7.777496 9.851095 3.506380 7.047032 30 C 5.098716 8.699181 10.652326 2.584834 8.061248 31 C 6.493351 9.840232 11.799555 1.157121 9.383573 32 H 3.328393 5.021648 6.162682 10.957599 2.148554 33 H 2.992568 2.747112 4.153904 9.538001 2.165535 34 H 4.095461 3.318790 3.924152 11.180276 2.198511 35 H 2.851178 5.373518 7.260637 9.399896 2.865113 36 H 4.094256 5.597675 7.086213 11.133321 2.792382 37 H 3.264960 6.450136 8.054464 10.161589 3.517666 38 H 3.838980 1.971097 4.106684 9.840186 1.956607 39 H 5.354882 3.618374 5.045745 11.690452 2.730415 40 H 7.612413 6.162647 5.949305 15.141383 4.739505 41 H 7.635888 5.386474 5.990745 14.141299 4.724669 42 H 6.440815 3.234614 2.151735 12.953671 4.040398 43 H 3.358547 7.391110 8.706468 7.733582 5.871020 44 H 7.158298 2.103819 2.153118 12.009246 5.026433 45 H 4.113822 8.112545 9.660219 5.625667 7.089604 46 H 2.492222 6.189245 8.332524 5.641502 5.050863 47 H 5.856031 9.579423 11.277265 3.493791 8.913572 48 H 4.872896 8.026975 10.174770 3.492968 7.412511 11 12 13 14 15 11 C 0.000000 12 C 2.562340 0.000000 13 C 2.543272 2.548591 0.000000 14 C 1.539283 3.932451 3.091584 0.000000 15 C 1.512665 2.933810 3.903132 2.502610 0.000000 16 C 3.173045 3.132520 1.395833 3.826976 4.513145 17 C 3.593696 3.656303 1.399115 3.661106 4.955377 18 C 3.695181 4.493874 5.962875 4.311208 2.230606 19 C 4.453374 4.435956 2.455926 4.844406 5.849770 20 C 4.767720 4.827102 2.446763 4.709017 6.206271 21 C 4.949932 2.544041 3.695632 6.185713 5.470316 22 C 3.928757 4.623092 6.233540 4.777372 2.448431 23 C 5.084882 5.110179 2.796561 5.187295 6.551525 24 C 4.967864 5.626706 7.115644 5.372726 3.598513 25 C 5.705188 3.501571 4.337681 6.661447 6.194661 26 C 6.194996 6.668116 8.367221 6.688336 4.742416 27 C 5.265959 6.004734 7.204418 5.383213 4.149688 28 C 7.393153 7.823385 9.491199 7.763535 5.994075 29 C 6.631498 7.264422 8.479705 6.667680 5.536100 30 C 7.588090 8.092561 9.548507 7.761447 6.333416 31 C 8.963620 9.419561 10.854727 9.068292 7.743635 32 H 1.091050 2.833596 2.647260 2.145637 2.103565 33 H 2.801902 1.090065 3.482299 4.169355 2.594196 34 H 2.789136 1.087589 2.843222 4.265247 3.156346 35 H 2.180139 4.227712 3.567203 1.089293 2.777909 36 H 2.179112 4.268606 2.720592 1.091266 3.455212 37 H 2.165384 4.721066 4.028870 1.091804 2.718698 38 H 3.241265 2.432193 2.768069 3.814053 3.781639 39 H 3.794745 3.891251 2.136024 3.693140 4.998291 40 H 5.158341 5.120155 3.429604 5.611265 6.482485 41 H 5.649247 5.729073 3.428729 5.416424 7.062707 42 H 5.138828 2.881994 3.989798 6.456958 5.653944 43 H 4.958725 5.504167 7.232175 5.809781 3.505300 44 H 6.557017 4.484740 5.144075 7.387083 7.033035 45 H 6.375449 6.755832 8.589091 7.021989 4.869223 46 H 4.630047 5.518270 6.422397 4.582795 3.757095 47 H 8.325107 8.668817 10.444554 8.753306 6.883906 48 H 7.096657 7.759232 8.766864 6.968943 6.166284 16 17 18 19 20 16 C 0.000000 17 C 2.369177 0.000000 18 C 6.684812 6.886796 0.000000 19 C 1.385073 2.784998 8.042515 0.000000 20 C 2.756611 1.393144 8.218176 2.426142 0.000000 21 C 3.862248 4.372952 6.860243 4.638493 5.077519 22 C 6.688362 7.346975 1.372858 8.036462 8.608127 23 C 2.361784 2.382470 8.695342 1.384669 1.383468 24 C 7.973581 7.887805 1.474145 9.324990 9.253786 25 C 5.019793 4.457821 7.298660 5.715423 5.212905 26 C 9.145158 9.207135 2.513578 10.514480 10.574132 27 C 8.240794 7.744879 2.493844 9.540249 9.108580 28 C 10.358658 10.224634 3.785398 11.721022 11.604757 29 C 9.566859 8.924634 3.773681 10.852409 10.281112 30 C 10.555884 10.105063 4.284241 11.882512 11.478944 31 C 11.907546 11.332973 5.711944 13.221359 12.698844 32 H 2.754037 3.872619 4.310698 3.983630 4.840963 33 H 4.160262 4.511271 3.668911 5.494177 5.770960 34 H 2.920774 4.134917 4.825786 4.196058 5.133902 35 H 4.565119 3.874298 4.154363 5.579505 5.014761 36 H 3.356888 3.044394 5.377974 4.137719 3.877074 37 H 4.535463 4.662484 4.306956 5.495364 5.601813 38 H 4.062529 2.934124 4.995149 5.122755 4.258828 39 H 3.351654 1.081208 6.701999 3.866170 2.140750 40 H 2.152524 3.866673 8.682376 1.081739 3.410971 41 H 3.838833 2.163887 8.988742 3.401351 1.082272 42 H 3.785608 4.848654 7.129269 4.488827 5.431689 43 H 7.602417 8.383577 2.217224 8.937964 9.630100 44 H 5.912538 5.026934 8.003951 6.510784 5.694781 45 H 9.225393 9.553867 2.745836 10.599215 10.897517 46 H 7.534541 6.845642 2.689852 8.784389 8.189710 47 H 11.259713 11.225971 4.655561 12.632061 12.606446 48 H 9.940166 9.048760 4.638691 11.171428 10.370757 21 22 23 24 25 21 C 0.000000 22 C 6.905282 0.000000 23 C 5.167444 8.878578 0.000000 24 C 7.862104 2.539776 9.868360 0.000000 25 C 2.101215 7.705361 5.771211 8.000877 0.000000 26 C 8.773168 3.025387 11.135595 1.406160 8.973208 27 C 8.188834 3.783184 9.894080 1.405097 7.997083 28 C 9.839842 4.408761 12.260969 2.429885 9.827796 29 C 9.320759 4.963578 11.140837 2.430441 8.941229 30 C 10.096203 5.222268 12.270954 2.810190 9.818956 31 C 11.329938 6.625698 13.551978 4.237903 10.905216 32 H 4.998071 4.209561 4.853324 5.697377 6.104396 33 H 3.194494 3.866067 6.149442 4.706782 3.875425 34 H 2.648350 4.643825 5.125562 6.096831 4.151705 35 H 6.473791 4.914783 5.735123 4.968075 6.620737 36 H 6.224204 5.795755 4.327349 6.441350 6.692474 37 H 7.056670 4.632763 5.940304 5.373511 7.669456 38 H 3.720398 5.725326 5.162585 5.701962 3.199961 39 H 4.738784 7.351994 3.362902 7.536785 4.378886 40 H 5.153728 8.525596 2.161681 10.027305 6.463218 41 H 5.853214 9.481546 2.145155 9.930431 5.674213 42 H 1.078752 6.968975 5.248749 8.244653 3.157501 43 H 7.642818 1.077882 9.844141 2.946425 8.512231 44 H 3.144122 8.523456 6.382804 8.566225 1.079250 45 H 8.805571 2.729595 11.338609 2.166853 9.226117 46 H 7.723658 4.058498 9.038700 2.150402 7.447257 47 H 10.608697 5.062302 13.223905 3.409553 10.649488 48 H 9.743303 5.903298 11.330884 3.410350 9.161399 26 27 28 29 30 26 C 0.000000 27 C 2.415595 0.000000 28 C 1.385318 2.790300 0.000000 29 C 2.790614 1.387025 2.428047 0.000000 30 C 2.415022 2.414763 1.404798 1.402958 0.000000 31 C 3.720224 3.720530 2.454701 2.453376 1.427713 32 H 6.816816 6.164346 8.089422 7.546491 8.415900 33 H 5.679302 5.154609 6.812059 6.379966 7.123225 34 H 7.036957 6.663967 8.279314 7.964313 8.698193 35 H 6.345821 4.719226 7.287949 5.919547 7.111820 36 H 7.767762 6.389767 8.832281 7.643544 8.784674 37 H 6.605302 5.491658 7.694686 6.759466 7.768357 38 H 6.946768 5.485085 7.828288 6.559649 7.664799 39 H 8.886011 7.219213 9.797728 8.308509 9.546370 40 H 11.158543 10.347717 12.412340 11.686448 12.661962 41 H 11.279115 9.654641 12.238923 10.753353 12.005824 42 H 9.092418 8.720120 10.236891 9.906961 10.616686 43 H 2.916041 4.322093 4.249536 5.319903 5.296410 44 H 9.530602 8.423587 10.273845 9.251029 10.149989 45 H 1.082609 3.404901 2.126176 3.873069 3.387408 46 H 3.394972 1.081327 3.871617 2.141158 3.394983 47 H 2.143644 3.873037 1.082740 3.409959 2.160522 48 H 3.873543 2.145789 3.410222 1.082930 2.158688 31 32 33 34 35 31 C 0.000000 32 H 9.816936 0.000000 33 H 8.444792 3.257608 0.000000 34 H 10.062936 2.635312 1.772036 0.000000 35 H 8.354005 3.059559 4.301700 4.785544 0.000000 36 H 10.067407 2.490016 4.737719 4.554800 1.773054 37 H 9.076966 2.462958 4.864396 4.898915 1.771081 38 H 8.839249 4.055703 2.619925 3.481445 3.524953 39 H 10.706558 4.339106 4.556446 4.595973 3.591008 40 H 14.026744 4.505095 6.169990 4.678032 6.442237 41 H 13.165367 5.817767 6.620703 6.128868 5.573880 42 H 11.895134 4.960696 3.577589 2.549724 6.900706 43 H 6.628833 5.136937 4.712898 5.427104 5.965247 44 H 11.141569 7.039376 4.770695 5.203041 7.227775 45 H 4.578960 6.846307 5.773503 6.967120 6.836509 46 H 4.591858 5.612139 4.798933 6.259589 3.805349 47 H 2.679815 8.960412 7.634409 9.060971 8.323729 48 H 2.677952 8.076622 6.941862 8.546342 6.101259 36 37 38 39 40 36 H 0.000000 37 H 1.767857 0.000000 38 H 4.028684 4.844078 0.000000 39 H 3.218129 4.752020 2.444240 0.000000 40 H 4.930286 6.130159 6.100441 4.947843 0.000000 41 H 4.549215 6.310767 4.798969 2.485431 4.299580 42 H 6.478563 7.227057 4.545701 5.392298 4.790822 43 H 6.821661 5.582743 6.724650 8.411500 9.357824 44 H 7.392272 8.426557 3.728734 4.785557 7.293278 45 H 8.098791 6.877772 7.394439 9.343634 11.155823 46 H 5.528823 4.800761 4.707571 6.266795 9.642110 47 H 9.830650 8.642458 8.807234 10.826256 13.285249 48 H 7.867611 7.120796 6.723780 8.330341 12.061474 41 42 43 44 45 41 H 0.000000 42 H 6.297258 0.000000 43 H 10.523153 7.633341 0.000000 44 H 5.974815 4.171252 9.331588 0.000000 45 H 11.674780 9.005540 2.258246 9.860848 0.000000 46 H 8.685334 8.307758 4.802400 7.855790 4.300838 47 H 13.263974 10.960205 4.692518 11.096575 2.444059 48 H 10.740730 10.409862 6.339179 9.367540 4.955978 46 47 48 46 H 0.000000 47 H 4.954354 0.000000 48 H 2.468219 4.306420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700753 0.0614292 0.0586944 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.3254952228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.77D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000651 0.000851 0.000053 Rot= 1.000000 -0.000221 0.000020 -0.000037 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2756 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2442 665. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82531616 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024029 -0.000204200 0.000039607 2 9 0.000024488 0.000073702 0.000170908 3 9 0.000601009 0.000144496 0.000203570 4 8 -0.000242926 0.000000835 0.000467635 5 7 -0.000185125 -0.000084761 -0.000306510 6 7 -0.000142488 -0.000165250 0.000203868 7 7 0.000130693 0.000282609 0.000337400 8 7 0.000097536 -0.000922377 -0.000247358 9 7 -0.000120430 -0.000104661 0.000027965 10 6 0.000108569 -0.000097666 -0.000415644 11 6 0.000070207 -0.000008679 -0.000095673 12 6 -0.000219224 0.000130161 -0.000223187 13 6 0.000119262 -0.000097336 0.000106054 14 6 0.000053586 0.000066352 0.000043880 15 6 -0.000109680 0.000227880 -0.000362095 16 6 -0.000049559 -0.000001875 -0.000313593 17 6 -0.000018441 0.000083511 0.000004932 18 6 0.000020643 0.000014104 -0.000006784 19 6 0.000076055 0.000095737 -0.000054608 20 6 0.000236330 0.000008633 0.000101564 21 6 0.000197970 0.000712939 0.000564277 22 6 0.000089893 0.000324715 0.000034944 23 6 -0.000932681 -0.000312411 -0.000157596 24 6 0.000158872 -0.000081713 0.000005196 25 6 0.000042062 0.000200426 -0.000232133 26 6 -0.000282681 -0.000190777 -0.000168967 27 6 -0.000098514 -0.000033316 0.000378203 28 6 0.000059646 0.000058225 -0.000355609 29 6 0.000069246 0.000015804 0.000177951 30 6 -0.000010358 -0.000045078 0.000024914 31 6 0.000318022 0.000198847 -0.000024564 32 1 -0.000011458 -0.000061043 0.000016735 33 1 0.000096323 0.000078586 0.000002756 34 1 0.000006289 -0.000097107 -0.000010263 35 1 -0.000019797 0.000037631 0.000088211 36 1 -0.000066290 -0.000009372 -0.000028827 37 1 0.000064366 -0.000086733 -0.000040528 38 1 0.000026747 -0.000006921 0.000014966 39 1 0.000042448 -0.000029816 0.000017548 40 1 -0.000061537 -0.000000504 -0.000071200 41 1 -0.000041244 -0.000013126 0.000061279 42 1 -0.000038366 -0.000138601 0.000066034 43 1 0.000176335 -0.000060104 0.000119993 44 1 0.000022769 0.000013345 -0.000059072 45 1 -0.000251210 0.000040239 -0.000073352 46 1 -0.000130579 0.000015200 0.000017038 47 1 0.000054113 0.000039628 -0.000130534 48 1 0.000093140 -0.000010176 0.000080671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932681 RMS 0.000202603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646647 RMS 0.000123081 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 DE= -5.67D-05 DEPred=-7.22D-05 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 1.1892D-01 2.6942D-01 Trust test= 7.86D-01 RLast= 8.98D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 1 ITU= -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00153 0.00242 0.00379 0.00518 Eigenvalues --- 0.00751 0.00857 0.01071 0.01285 0.01480 Eigenvalues --- 0.01598 0.01669 0.01749 0.01930 0.02048 Eigenvalues --- 0.02070 0.02110 0.02123 0.02130 0.02152 Eigenvalues --- 0.02161 0.02165 0.02179 0.02186 0.02229 Eigenvalues --- 0.02242 0.02279 0.02282 0.02290 0.02356 Eigenvalues --- 0.02466 0.02480 0.02526 0.02895 0.03915 Eigenvalues --- 0.04649 0.04874 0.05104 0.05412 0.05539 Eigenvalues --- 0.05597 0.05645 0.05966 0.06365 0.06490 Eigenvalues --- 0.07891 0.07949 0.08923 0.09437 0.12284 Eigenvalues --- 0.13450 0.14562 0.14875 0.15112 0.15758 Eigenvalues --- 0.15904 0.15972 0.15997 0.16003 0.16017 Eigenvalues --- 0.16031 0.16045 0.16187 0.16712 0.17547 Eigenvalues --- 0.18078 0.18808 0.19383 0.20009 0.21750 Eigenvalues --- 0.22056 0.22320 0.22627 0.22908 0.23706 Eigenvalues --- 0.23988 0.24520 0.24620 0.24821 0.24934 Eigenvalues --- 0.25094 0.25194 0.25866 0.26128 0.27024 Eigenvalues --- 0.27845 0.28737 0.29326 0.30733 0.31168 Eigenvalues --- 0.31784 0.32334 0.32687 0.33287 0.34543 Eigenvalues --- 0.34634 0.34726 0.34902 0.35037 0.35401 Eigenvalues --- 0.35586 0.35614 0.35656 0.35698 0.35787 Eigenvalues --- 0.35909 0.35992 0.36108 0.36273 0.36652 Eigenvalues --- 0.38216 0.39168 0.40550 0.41683 0.42430 Eigenvalues --- 0.43121 0.43466 0.43740 0.44058 0.44699 Eigenvalues --- 0.45411 0.45437 0.46573 0.47349 0.47495 Eigenvalues --- 0.47612 0.48033 0.48920 0.49925 0.50183 Eigenvalues --- 0.51118 0.52171 0.54104 0.56927 0.58218 Eigenvalues --- 0.63016 0.77505 1.33485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.83088260D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33683 0.00000 0.27994 0.00237 0.38086 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01771606 RMS(Int)= 0.00014248 Iteration 2 RMS(Cart)= 0.00023607 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32908 0.00020 0.00076 0.00000 0.00076 3.32985 R2 3.25230 0.00021 0.00052 0.00000 0.00052 3.25282 R3 2.57834 0.00015 0.00040 0.00000 0.00040 2.57873 R4 2.56665 -0.00065 -0.00158 0.00000 -0.00158 2.56507 R5 2.68334 -0.00049 -0.00092 0.00000 -0.00092 2.68242 R6 1.84166 -0.00001 0.00003 0.00000 0.00003 1.84168 R7 2.57262 0.00004 -0.00037 0.00000 -0.00037 2.57225 R8 2.75921 -0.00009 -0.00025 0.00000 -0.00025 2.75895 R9 2.54147 0.00001 0.00027 0.00000 0.00027 2.54174 R10 2.45270 -0.00030 -0.00070 0.00000 -0.00070 2.45199 R11 2.61397 -0.00004 0.00002 0.00000 0.00002 2.61399 R12 2.50193 -0.00019 -0.00014 0.00000 -0.00014 2.50179 R13 2.50749 -0.00036 -0.00094 0.00000 -0.00094 2.50656 R14 2.56642 0.00004 -0.00014 0.00000 -0.00014 2.56629 R15 2.18664 -0.00015 -0.00016 0.00000 -0.00016 2.18648 R16 2.97085 -0.00000 0.00050 0.00000 0.00050 2.97135 R17 2.93589 0.00004 0.00035 0.00000 0.00035 2.93624 R18 2.91777 -0.00000 0.00010 0.00000 0.00010 2.91786 R19 2.90882 -0.00005 -0.00014 0.00000 -0.00014 2.90869 R20 2.85852 -0.00011 -0.00028 0.00000 -0.00028 2.85824 R21 2.06179 0.00004 0.00013 0.00000 0.00013 2.06192 R22 2.05992 0.00011 0.00017 0.00000 0.00017 2.06009 R23 2.05525 0.00002 -0.00001 0.00000 -0.00001 2.05523 R24 2.63774 -0.00002 -0.00012 0.00000 -0.00012 2.63762 R25 2.64394 -0.00007 -0.00002 0.00000 -0.00002 2.64393 R26 2.05847 -0.00006 -0.00014 0.00000 -0.00014 2.05833 R27 2.06219 0.00007 0.00014 0.00000 0.00014 2.06233 R28 2.06321 0.00009 0.00014 0.00000 0.00014 2.06335 R29 2.61741 0.00009 -0.00001 0.00000 -0.00001 2.61740 R30 2.63266 0.00003 -0.00005 0.00000 -0.00005 2.63261 R31 2.04319 0.00001 0.00000 0.00000 0.00000 2.04319 R32 2.59432 -0.00001 0.00001 0.00000 0.00001 2.59433 R33 2.78573 -0.00014 -0.00011 0.00000 -0.00011 2.78562 R34 2.61665 -0.00013 -0.00005 0.00000 -0.00005 2.61660 R35 2.04419 -0.00001 0.00000 0.00000 0.00000 2.04419 R36 2.61438 0.00008 0.00023 0.00000 0.00023 2.61461 R37 2.04520 -0.00004 -0.00004 0.00000 -0.00004 2.04516 R38 2.03855 0.00012 0.00020 0.00000 0.00020 2.03874 R39 2.03690 0.00021 0.00021 0.00000 0.00021 2.03711 R40 2.65726 -0.00046 -0.00050 0.00000 -0.00050 2.65676 R41 2.65525 -0.00036 -0.00039 0.00000 -0.00039 2.65486 R42 2.03949 0.00005 0.00005 0.00000 0.00005 2.03954 R43 2.61787 0.00032 0.00023 0.00000 0.00023 2.61810 R44 2.04583 -0.00006 0.00001 0.00000 0.00001 2.04584 R45 2.62110 0.00020 0.00014 0.00000 0.00014 2.62124 R46 2.04341 0.00009 0.00004 0.00000 0.00004 2.04345 R47 2.65468 -0.00030 -0.00030 0.00000 -0.00030 2.65438 R48 2.04608 -0.00003 -0.00003 0.00000 -0.00003 2.04605 R49 2.65121 -0.00013 -0.00024 0.00000 -0.00024 2.65097 R50 2.04644 -0.00007 -0.00008 0.00000 -0.00008 2.04636 R51 2.69799 0.00020 0.00026 0.00000 0.00026 2.69825 A1 1.55914 0.00007 0.00004 0.00000 0.00004 1.55918 A2 1.88761 0.00000 0.00073 0.00000 0.00073 1.88834 A3 2.10626 -0.00003 0.00003 0.00000 0.00003 2.10629 A4 1.90563 0.00011 0.00019 0.00000 0.00019 1.90582 A5 2.27127 -0.00007 -0.00022 0.00000 -0.00022 2.27105 A6 1.96456 0.00019 0.00069 0.00000 0.00069 1.96525 A7 1.79767 0.00006 0.00030 0.00000 0.00030 1.79797 A8 1.79748 0.00041 0.00109 0.00000 0.00109 1.79857 A9 1.87067 0.00005 0.00032 0.00000 0.00032 1.87099 A10 1.90339 -0.00013 -0.00049 0.00000 -0.00049 1.90291 A11 1.92492 0.00001 0.00048 0.00000 0.00048 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2.11240 0.00006 0.00038 0.00000 0.00038 2.11278 A50 2.12848 -0.00013 -0.00073 0.00000 -0.00073 2.12776 A51 2.06291 0.00014 0.00061 0.00000 0.00061 2.06353 A52 2.11849 -0.00001 0.00013 0.00000 0.00013 2.11862 A53 2.10178 -0.00013 -0.00074 0.00000 -0.00074 2.10104 A54 1.92668 -0.00029 -0.00071 0.00000 -0.00071 1.92597 A55 2.14743 0.00006 -0.00024 0.00000 -0.00023 2.14720 A56 2.20902 0.00023 0.00098 0.00000 0.00098 2.21000 A57 1.92716 -0.00019 -0.00016 0.00000 -0.00016 1.92700 A58 2.10146 0.00014 -0.00019 0.00000 -0.00019 2.10127 A59 2.25452 0.00005 0.00034 0.00000 0.00034 2.25486 A60 2.06509 0.00003 0.00027 0.00000 0.00027 2.06536 A61 2.08120 0.00016 0.00060 0.00000 0.00060 2.08180 A62 2.13689 -0.00020 -0.00087 0.00000 -0.00087 2.13602 A63 2.12101 0.00006 0.00022 0.00000 0.00022 2.12122 A64 2.09454 -0.00003 -0.00004 0.00000 -0.00004 2.09451 A65 2.06763 -0.00003 -0.00018 0.00000 -0.00018 2.06746 A66 1.99728 -0.00028 -0.00086 0.00000 -0.00086 1.99643 A67 2.12683 0.00010 0.00020 0.00000 0.00020 2.12703 A68 2.15907 0.00018 0.00066 0.00000 0.00066 2.15972 A69 2.11226 0.00006 0.00014 0.00000 0.00014 2.11240 A70 2.10337 -0.00028 -0.00070 0.00000 -0.00070 2.10267 A71 2.06754 0.00022 0.00057 0.00000 0.00057 2.06812 A72 2.11226 0.00000 -0.00000 0.00000 -0.00000 2.11226 A73 2.07975 -0.00009 -0.00051 0.00000 -0.00051 2.07923 A74 2.09117 0.00008 0.00052 0.00000 0.00052 2.09169 A75 2.09252 0.00007 0.00020 0.00000 0.00020 2.09272 A76 2.09587 0.00011 0.00043 0.00000 0.00043 2.09631 A77 2.09479 -0.00018 -0.00063 0.00000 -0.00063 2.09415 A78 2.09232 0.00012 0.00034 0.00000 0.00034 2.09267 A79 2.09662 0.00004 0.00025 0.00000 0.00025 2.09687 A80 2.09424 -0.00016 -0.00059 0.00000 -0.00059 2.09365 A81 2.08936 -0.00022 -0.00050 0.00000 -0.00050 2.08886 A82 2.09672 0.00002 -0.00004 0.00000 -0.00004 2.09669 A83 2.09710 0.00020 0.00054 0.00000 0.00054 2.09764 A84 3.14100 0.00004 0.00107 0.00000 0.00107 3.14207 A85 3.13992 0.00012 0.00143 0.00000 0.00143 3.14136 D1 0.00886 0.00008 0.00136 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-0.00148 D20 -0.01331 -0.00004 -0.00006 0.00000 -0.00006 -0.01337 D21 -3.11697 -0.00001 0.00016 0.00000 0.00016 -3.11681 D22 0.01208 -0.00004 -0.00177 0.00000 -0.00177 0.01032 D23 -3.13746 -0.00007 -0.00063 0.00000 -0.00063 -3.13809 D24 0.00496 0.00005 0.00001 0.00000 0.00001 0.00496 D25 -3.13976 0.00010 0.00085 0.00000 0.00085 -3.13891 D26 0.00767 -0.00028 -0.00298 0.00000 -0.00298 0.00469 D27 3.13809 0.00005 0.00108 0.00000 0.00108 3.13917 D28 -0.00799 0.00014 0.00184 0.00000 0.00184 -0.00615 D29 3.13679 0.00008 0.00098 0.00000 0.00098 3.13777 D30 -0.92595 -0.00003 0.00324 0.00000 0.00324 -0.92271 D31 1.26343 -0.00008 0.00234 0.00000 0.00234 1.26577 D32 -2.97919 -0.00006 0.00265 0.00000 0.00265 -2.97654 D33 -2.99426 0.00011 0.00369 0.00000 0.00369 -2.99057 D34 -0.80488 0.00006 0.00279 0.00000 0.00279 -0.80209 D35 1.23569 0.00008 0.00310 0.00000 0.00310 1.23879 D36 1.16121 0.00001 0.00359 0.00000 0.00359 1.16480 D37 -2.93260 -0.00004 0.00269 0.00000 0.00269 -2.92991 D38 -0.89203 -0.00003 0.00300 0.00000 0.00300 -0.88903 D39 1.14418 -0.00006 -0.00166 0.00000 -0.00166 1.14253 D40 -0.94330 -0.00001 -0.00167 0.00000 -0.00167 -0.94497 D41 -3.03927 0.00003 -0.00130 0.00000 -0.00130 -3.04057 D42 -3.09089 -0.00009 -0.00161 0.00000 -0.00161 -3.09250 D43 1.10481 -0.00005 -0.00162 0.00000 -0.00162 1.10319 D44 -0.99116 0.00000 -0.00126 0.00000 -0.00126 -0.99242 D45 -0.97690 -0.00005 -0.00227 0.00000 -0.00227 -0.97917 D46 -3.06439 -0.00001 -0.00228 0.00000 -0.00228 -3.06666 D47 1.12283 0.00004 -0.00192 0.00000 -0.00192 1.12091 D48 -3.10912 0.00012 0.00296 0.00000 0.00296 -3.10616 D49 0.04119 0.00010 0.00325 0.00000 0.00325 0.04444 D50 1.12063 0.00007 0.00273 0.00000 0.00273 1.12336 D51 -2.01224 0.00005 0.00302 0.00000 0.00302 -2.00923 D52 -1.00076 0.00003 0.00301 0.00000 0.00301 -0.99775 D53 2.14955 0.00001 0.00329 0.00000 0.00329 2.15285 D54 1.13212 -0.00007 0.00079 0.00000 0.00079 1.13292 D55 -0.97782 -0.00004 0.00111 0.00000 0.00111 -0.97672 D56 -3.05867 -0.00009 0.00056 0.00000 0.00056 -3.05811 D57 -1.09037 0.00004 0.00187 0.00000 0.00187 -1.08850 D58 3.08287 0.00007 0.00218 0.00000 0.00218 3.08505 D59 1.00202 0.00002 0.00164 0.00000 0.00164 1.00366 D60 -3.11842 0.00000 0.00121 0.00000 0.00121 -3.11721 D61 1.05482 0.00003 0.00152 0.00000 0.00152 1.05634 D62 -1.02603 -0.00002 0.00098 0.00000 0.00098 -1.02505 D63 1.92336 0.00004 0.00064 0.00000 0.00064 1.92401 D64 -1.25858 -0.00001 0.00039 0.00000 0.00039 -1.25819 D65 -2.15580 -0.00001 -0.00034 0.00000 -0.00034 -2.15614 D66 0.94543 -0.00005 -0.00059 0.00000 -0.00059 0.94484 D67 -0.11202 0.00001 0.00042 0.00000 0.00042 -0.11160 D68 2.98922 -0.00004 0.00017 0.00000 0.00017 2.98939 D69 0.00432 0.00007 0.00125 0.00000 0.00125 0.00557 D70 -3.13645 -0.00000 0.00033 0.00000 0.00033 -3.13612 D71 3.13759 0.00008 0.00098 0.00000 0.00098 3.13857 D72 -0.00317 0.00001 0.00006 0.00000 0.00006 -0.00311 D73 3.13704 -0.00001 -0.00070 0.00000 -0.00070 3.13633 D74 0.00383 0.00002 -0.00038 0.00000 -0.00038 0.00345 D75 0.00355 -0.00003 -0.00044 0.00000 -0.00044 0.00311 D76 -3.12965 0.00000 -0.00012 0.00000 -0.00012 -3.12977 D77 -3.14000 -0.00005 -0.00051 0.00000 -0.00051 -3.14051 D78 0.00211 -0.00005 -0.00044 0.00000 -0.00044 0.00167 D79 0.00079 0.00002 0.00039 0.00000 0.00039 0.00118 D80 -3.14029 0.00002 0.00046 0.00000 0.00046 -3.13983 D81 -0.00160 0.00002 0.00035 0.00000 0.00035 -0.00124 D82 -3.14020 0.00001 -0.00007 0.00000 -0.00007 -3.14026 D83 3.13153 -0.00001 0.00003 0.00000 0.00003 3.13156 D84 -0.00707 -0.00003 -0.00039 0.00000 -0.00039 -0.00746 D85 -0.00510 0.00010 0.00276 0.00000 0.00276 -0.00234 D86 3.12647 -0.00005 0.00169 0.00000 0.00169 3.12816 D87 -3.13810 0.00014 0.00154 0.00000 0.00154 -3.13656 D88 -0.00653 -0.00001 0.00047 0.00000 0.00047 -0.00606 D89 3.03167 0.00005 0.03010 0.00000 0.03010 3.06177 D90 -0.11096 0.00006 0.03045 0.00000 0.03045 -0.08051 D91 -0.11890 0.00001 0.03138 0.00000 0.03138 -0.08752 D92 3.02165 0.00002 0.03173 0.00000 0.03173 3.05338 D93 3.14108 0.00002 0.00042 0.00000 0.00042 3.14149 D94 0.00143 -0.00003 -0.00049 0.00000 -0.00049 0.00094 D95 -0.00104 0.00002 0.00035 0.00000 0.00035 -0.00069 D96 -3.14069 -0.00003 -0.00056 0.00000 -0.00056 -3.14125 D97 -3.14067 -0.00004 -0.00078 0.00000 -0.00078 -3.14144 D98 -0.00103 0.00001 0.00014 0.00000 0.00014 -0.00090 D99 -0.00204 -0.00003 -0.00036 0.00000 -0.00036 -0.00240 D100 3.13760 0.00003 0.00055 0.00000 0.00055 3.13815 D101 3.13548 -0.00000 0.00145 0.00000 0.00145 3.13693 D102 -0.01090 -0.00004 0.00227 0.00000 0.00227 -0.00863 D103 -0.00509 -0.00001 0.00110 0.00000 0.00110 -0.00399 D104 3.13172 -0.00005 0.00192 0.00000 0.00192 3.13364 D105 -3.13624 0.00001 -0.00114 0.00000 -0.00114 -3.13738 D106 0.00311 0.00002 -0.00092 0.00000 -0.00092 0.00220 D107 0.00435 0.00002 -0.00080 0.00000 -0.00080 0.00355 D108 -3.13949 0.00003 -0.00058 0.00000 -0.00058 -3.14006 D109 0.00273 -0.00000 -0.00068 0.00000 -0.00068 0.00205 D110 3.14087 -0.00001 0.00014 0.00000 0.00014 3.14100 D111 -3.13417 0.00004 -0.00148 0.00000 -0.00148 -3.13565 D112 0.00397 0.00003 -0.00067 0.00000 -0.00067 0.00330 D113 -0.00126 -0.00001 0.00008 0.00000 0.00008 -0.00118 D114 3.14001 -0.00002 0.00022 0.00000 0.00022 3.14023 D115 -3.14060 -0.00002 -0.00014 0.00000 -0.00014 -3.14074 D116 0.00068 -0.00002 -0.00001 0.00000 -0.00001 0.00067 D117 0.00047 0.00001 -0.00007 0.00000 -0.00007 0.00041 D118 3.14009 0.00001 0.00023 0.00000 0.00023 3.14032 D119 -3.13767 0.00002 -0.00088 0.00000 -0.00088 -3.13855 D120 0.00195 0.00002 -0.00058 0.00000 -0.00058 0.00137 D121 -0.00120 -0.00001 0.00036 0.00000 0.00036 -0.00084 D122 -3.14082 -0.00000 0.00007 0.00000 0.00007 -3.14075 D123 3.14071 -0.00000 0.00022 0.00000 0.00022 3.14094 D124 0.00109 0.00000 -0.00007 0.00000 -0.00007 0.00102 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.116110 0.001800 NO RMS Displacement 0.017723 0.001200 NO Predicted change in Energy=-1.254205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753605 -1.747464 2.525405 2 9 0 -3.575783 -1.176446 1.736016 3 9 0 -7.064634 -1.174536 -1.401486 4 8 0 -0.921406 0.319620 -1.300627 5 7 0 -2.141764 2.070729 0.743266 6 7 0 1.561236 -1.012209 0.200947 7 7 0 -1.831868 2.813548 -0.354450 8 7 0 -3.449634 3.828214 0.843401 9 7 0 8.722844 0.902621 -1.615107 10 6 0 -1.589113 -0.198522 -0.160186 11 6 0 -0.888512 -1.556103 0.211935 12 6 0 -1.450474 0.812988 1.011092 13 6 0 -3.076008 -0.461476 -0.482900 14 6 0 -0.815179 -2.509038 -0.994592 15 6 0 0.484146 -1.381992 0.822834 16 6 0 -3.991298 -0.933865 0.459046 17 6 0 -3.581149 -0.242001 -1.769042 18 6 0 2.667941 -0.976171 1.029998 19 6 0 -5.326605 -1.181509 0.186943 20 6 0 -4.915103 -0.474482 -2.096597 21 6 0 -3.108460 2.694000 1.440502 22 6 0 2.415789 -1.346184 2.327788 23 6 0 -5.760703 -0.940627 -1.105642 24 6 0 3.972686 -0.570421 0.476877 25 6 0 -2.644924 3.853143 -0.250235 26 6 0 5.106002 -0.426252 1.296241 27 6 0 4.104926 -0.318703 -0.898939 28 6 0 6.328597 -0.049642 0.764387 29 6 0 5.323732 0.059412 -1.442615 30 6 0 6.446942 0.196528 -0.613439 31 6 0 7.704271 0.586432 -1.166487 32 1 0 -1.514212 -2.021715 0.974988 33 1 0 -0.393167 1.032722 1.160280 34 1 0 -1.860951 0.410710 1.934410 35 1 0 -0.178555 -2.096852 -1.776392 36 1 0 -1.809675 -2.686317 -1.407596 37 1 0 -0.401592 -3.469051 -0.679127 38 1 0 -1.099231 1.276629 -1.348682 39 1 0 -2.903126 0.113455 -2.532552 40 1 0 -5.994418 -1.546312 0.955778 41 1 0 -5.288389 -0.300273 -3.097386 42 1 0 -3.519750 2.299983 2.356756 43 1 0 3.096183 -1.414587 3.161127 44 1 0 -2.652301 4.646417 -0.982014 45 1 0 5.039335 -0.604826 2.361942 46 1 0 3.239887 -0.424893 -1.539051 47 1 0 7.191663 0.057452 1.409318 48 1 0 5.409800 0.248681 -2.505354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437657 0.000000 3 F 8.767758 4.692121 0.000000 4 O 4.660152 4.301758 6.323125 0.000000 5 N 5.112512 3.685934 6.274261 2.955190 0.000000 6 N 2.568262 5.363988 8.774951 3.192492 4.848795 7 N 5.981728 4.830253 6.662051 2.818487 1.361174 8 N 7.182238 5.085203 6.567743 4.826906 2.193013 9 N 9.363523 12.915447 15.924970 9.666972 11.178824 10 C 3.885866 2.915266 5.698662 1.419475 2.504225 11 C 2.843468 3.112617 6.394779 2.409826 3.873869 12 C 3.702300 3.000050 6.425696 2.422265 1.459974 13 C 5.036825 2.384229 4.154683 2.433330 2.964516 14 C 3.928290 4.105235 6.403291 2.847147 5.074863 15 C 1.762080 4.166434 7.872402 3.062702 4.338550 16 C 5.238883 1.364606 3.600679 3.753919 3.539653 17 C 6.284806 3.627485 3.624829 2.758453 3.705704 18 C 2.548689 6.286705 10.033667 4.471499 5.700796 19 C 6.538935 2.337741 2.354548 4.885901 4.585821 20 C 7.424125 4.120127 2.365108 4.148949 4.715329 21 C 5.984912 3.909741 6.220432 4.234935 1.345031 22 C 1.721317 6.023117 10.188982 5.203573 5.912469 23 C 7.501447 3.592284 1.357377 5.004501 5.058008 24 C 3.993041 7.676724 11.212298 5.282408 6.665818 25 C 7.114842 5.487118 6.792405 4.069352 2.101717 26 C 4.711667 8.725227 12.488476 6.605278 7.685753 27 C 4.999883 8.165292 11.213566 5.082600 6.886751 28 C 6.088047 10.015512 13.613780 7.547395 8.731748 29 C 6.316332 9.530604 12.449736 6.252169 8.034743 30 C 6.785685 10.385567 13.603804 7.401346 8.894894 31 C 8.209073 11.780147 14.875374 8.630845 10.138771 32 H 2.760797 2.354510 6.096927 3.318387 4.146759 33 H 3.302739 3.916751 7.479512 2.616030 2.075801 34 H 3.441351 2.345010 6.381184 3.369941 2.062364 35 H 4.415479 4.972456 6.957679 2.572453 5.250866 36 H 4.787520 3.909110 5.468099 3.136259 5.231249 37 H 3.816722 4.600483 7.083977 3.874338 5.978341 38 H 5.252303 4.654702 6.449576 0.974576 2.468545 39 H 6.512882 4.509654 4.500709 2.342511 3.891217 40 H 6.931090 2.568145 2.615391 5.857347 5.288770 41 H 8.379489 5.202160 2.606810 4.762683 5.502136 42 H 5.888280 3.531858 6.225983 4.904047 2.134187 43 H 2.450024 6.826623 11.140792 6.249459 6.740146 44 H 8.048844 6.492013 7.316291 4.671047 3.141879 45 H 4.438448 8.656719 12.688342 7.056872 7.832425 46 H 4.944754 7.598964 10.332668 4.234089 6.356041 47 H 6.778787 10.842837 14.582880 8.557711 9.571299 48 H 7.139557 10.037973 12.603791 6.445197 8.420184 6 7 8 9 10 6 N 0.000000 7 N 5.143738 0.000000 8 N 6.996517 2.254232 0.000000 9 N 7.632382 10.800132 12.758236 0.000000 10 C 3.273714 3.028074 4.547892 10.472143 0.000000 11 C 2.509424 4.506059 5.995745 10.087694 1.572369 12 C 3.613595 2.452021 3.621650 10.507205 1.553790 13 C 4.719638 3.505733 4.505564 11.931285 1.544068 14 C 3.052403 5.456497 7.104880 10.148810 2.575596 15 C 1.297538 4.934823 6.528499 8.890397 2.581731 16 C 5.559082 4.400911 4.808172 13.012464 2.587406 17 C 5.560413 3.794395 4.838265 12.358078 2.560960 18 C 1.383264 6.043753 7.780852 6.869374 4.488183 19 C 6.889935 5.335426 5.389924 14.317053 3.880155 20 C 6.892810 4.832448 5.413353 13.715752 3.858504 21 C 6.089215 2.205863 1.326412 12.350124 3.638310 22 C 2.316302 6.522298 7.961217 7.770617 4.852462 23 C 7.437949 5.485787 5.646384 14.609252 4.341286 24 C 2.467064 6.770170 8.635576 5.395392 5.610506 25 C 6.447247 1.323888 1.358021 11.823477 4.187939 26 C 3.756113 7.832952 9.565796 4.829430 6.855480 27 C 2.856756 6.734462 8.792271 4.830083 5.743020 28 C 4.896093 8.720255 10.519401 3.507309 7.972900 29 C 4.243353 7.744158 9.818436 3.506382 7.035523 30 C 5.098470 8.686459 10.642074 2.584886 8.058516 31 C 6.493258 9.826362 11.788061 1.157034 9.380606 32 H 3.328156 5.024747 6.163184 10.957083 2.149015 33 H 2.986930 2.745107 4.154176 9.530024 2.165613 34 H 4.091571 3.318638 3.923461 11.173978 2.198270 35 H 2.848367 5.372838 7.257388 9.394560 2.864517 36 H 4.093054 5.599832 7.084883 11.129128 2.791739 37 H 3.265470 6.451523 8.053491 10.160851 3.517935 38 H 3.836432 1.971642 4.103682 9.832803 1.956675 39 H 5.354406 3.630733 5.049274 11.688784 2.729850 40 H 7.612026 6.168622 5.947612 15.139502 4.740108 41 H 7.635654 5.400658 5.996268 14.140677 4.724631 42 H 6.436967 3.234708 2.151894 12.946406 4.037930 43 H 3.358665 7.383908 8.700950 7.735708 5.870429 44 H 7.153554 2.103890 2.153447 11.992112 5.027842 45 H 4.114977 8.141099 9.696411 5.626505 7.103699 46 H 2.488052 6.132983 8.277360 5.641888 5.027102 47 H 5.857136 9.598492 11.303809 3.493705 8.923614 48 H 4.870868 7.977887 10.125057 3.492340 7.394903 11 12 13 14 15 11 C 0.000000 12 C 2.562625 0.000000 13 C 2.542861 2.549241 0.000000 14 C 1.539211 3.932203 3.092844 0.000000 15 C 1.512516 2.931916 3.902177 2.502302 0.000000 16 C 3.174197 3.132417 1.395769 3.831705 4.512512 17 C 3.591856 3.658131 1.399106 3.659209 4.954193 18 C 3.695119 4.490299 5.962107 4.310542 2.230822 19 C 4.453944 4.436398 2.456079 4.848847 5.848879 20 C 4.765780 4.828971 2.446724 4.707781 6.204719 21 C 4.949841 2.543918 3.695613 6.185501 5.468277 22 C 3.929288 4.619924 6.232376 4.778033 2.448962 23 C 5.084591 5.112123 2.797317 5.189455 6.550722 24 C 4.967194 5.622266 7.114572 5.370951 3.598367 25 C 5.706008 3.501457 4.342338 6.661785 6.192673 26 C 6.195683 6.678653 8.373283 6.681789 4.743322 27 C 5.263043 5.982592 7.194392 5.386478 4.147906 28 C 7.393327 7.830641 9.495890 7.757330 5.994679 29 C 6.628680 7.244199 8.470420 6.669625 5.534573 30 C 7.586952 8.086303 9.546548 7.759108 6.333209 31 C 8.962501 9.412891 10.852640 9.066009 7.743532 32 H 1.091121 2.835649 2.645560 2.146015 2.103766 33 H 2.801204 1.090155 3.482859 4.167209 2.591215 34 H 2.789428 1.087583 2.842615 4.265867 3.154182 35 H 2.179425 4.225519 3.569707 1.089219 2.776000 36 H 2.179175 4.268982 2.721870 1.091339 3.455097 37 H 2.165745 4.721530 4.029456 1.091878 2.719601 38 H 3.241034 2.430405 2.770963 3.812786 3.780322 39 H 3.791873 3.893193 2.135768 3.688130 4.996858 40 H 5.159813 5.120233 3.429837 5.617410 6.482011 41 H 5.646913 5.731364 3.428724 5.413870 7.061190 42 H 5.137419 2.881644 3.985751 6.455456 5.651641 43 H 4.959391 5.500621 7.230719 5.810902 3.505911 44 H 6.558027 4.484644 5.149680 7.387537 7.031109 45 H 6.377055 6.778835 8.600725 7.011967 4.870584 46 H 4.624853 5.480425 6.403696 4.591694 3.753484 47 H 8.326254 8.684235 10.453460 8.745009 6.885255 48 H 7.092929 7.729630 8.752347 6.974079 6.164251 16 17 18 19 20 16 C 0.000000 17 C 2.368813 0.000000 18 C 6.683804 6.886563 0.000000 19 C 1.385067 2.784810 8.041497 0.000000 20 C 2.756040 1.393117 8.217654 2.425649 0.000000 21 C 3.860578 4.375467 6.856054 4.638011 5.080778 22 C 6.686776 7.346190 1.372862 8.034613 8.606801 23 C 2.362009 2.382988 8.695071 1.384645 1.383590 24 C 7.972293 7.887486 1.474089 9.323857 9.253365 25 C 5.023072 4.466934 7.292997 5.721036 5.224089 26 C 9.149833 9.213930 2.513452 10.518567 10.579992 27 C 8.232338 7.735548 2.493589 9.532961 9.100526 28 C 10.362206 10.230265 3.785420 11.724261 11.609759 29 C 9.558907 8.915958 3.773523 10.845507 10.273582 30 C 10.553903 10.103976 4.284502 11.880909 11.478069 31 C 11.905461 11.331816 5.712346 13.219724 12.698001 32 H 2.754191 3.869019 4.311217 3.982625 4.836799 33 H 4.160017 4.513211 3.663742 5.494453 5.772939 34 H 2.919411 4.135296 4.822060 4.195183 5.134240 35 H 4.570201 3.875328 4.151420 5.585245 5.016921 36 H 3.363766 3.040302 5.377314 4.144369 3.874354 37 H 4.539670 4.659543 4.307852 5.498971 5.598968 38 H 4.064261 2.939874 4.992475 5.125551 4.264581 39 H 3.351217 1.081208 6.701927 3.865984 2.140976 40 H 2.152748 3.866489 8.681418 1.081741 3.410386 41 H 3.838240 2.163923 8.988622 3.400713 1.082252 42 H 3.779078 4.846408 7.126078 4.482588 5.429274 43 H 7.600311 8.382618 2.217500 8.935516 9.628508 44 H 5.916849 5.037738 7.997916 6.517904 5.708430 45 H 9.234805 9.566055 2.745083 10.607351 10.908088 46 H 7.519407 6.827362 2.689060 8.771334 8.174178 47 H 11.266958 11.235885 4.655784 12.638681 12.615394 48 H 9.928078 9.034383 4.638617 11.160837 10.358265 21 22 23 24 25 21 C 0.000000 22 C 6.901282 0.000000 23 C 5.169889 8.877384 0.000000 24 C 7.856695 2.540002 9.868145 0.000000 25 C 2.101683 7.700002 5.781006 7.993084 0.000000 26 C 8.788298 3.024502 11.140866 1.405897 8.987862 27 C 8.159798 3.784266 9.887373 1.404891 7.961507 28 C 9.851028 4.408550 12.265481 2.429853 9.837951 29 C 9.292755 4.964653 11.134555 2.430322 8.905821 30 C 10.087703 5.223119 12.270369 2.810505 9.806364 31 C 11.320485 6.626689 13.551425 4.238358 10.891132 32 H 4.999629 4.210857 4.850820 5.697405 6.106852 33 H 3.195495 3.861671 6.151338 4.700828 3.874886 34 H 2.648328 4.640251 5.126021 6.092483 4.151823 35 H 6.471863 4.913087 5.739960 4.963871 6.619258 36 H 6.224654 5.796861 4.330038 6.439251 6.693404 37 H 7.057135 4.635271 5.940952 5.373333 7.670138 38 H 3.718264 5.722844 5.167651 5.698123 3.199090 39 H 4.741997 7.351483 3.363466 7.536653 4.388725 40 H 5.152083 8.523734 2.161233 10.026209 6.467433 41 H 5.857490 9.480548 2.144802 9.930551 5.687270 42 H 1.078856 6.966060 5.245152 8.240738 3.158169 43 H 7.637973 1.077992 9.842478 2.947214 8.505685 44 H 3.144613 8.517722 6.394725 8.557700 1.079276 45 H 8.838431 2.726494 11.348027 2.166193 9.259849 46 H 7.675073 4.059601 9.025765 2.149916 7.388751 47 H 10.632257 5.061892 13.231967 3.409616 10.673323 48 H 9.701037 5.904825 11.320502 3.410268 9.108034 26 27 28 29 30 26 C 0.000000 27 C 2.415064 0.000000 28 C 1.385439 2.789939 0.000000 29 C 2.790091 1.387099 2.427448 0.000000 30 C 2.415130 2.414956 1.404639 1.402830 0.000000 31 C 3.720424 3.721040 2.454657 2.453765 1.427853 32 H 6.817327 6.163324 8.089690 7.545421 8.415680 33 H 5.691041 5.128310 6.819850 6.356519 7.115644 34 H 7.046006 6.644667 8.285504 7.946533 8.692439 35 H 6.337075 4.720164 7.279399 5.919125 7.106986 36 H 7.761780 6.391153 8.826156 7.643674 8.781412 37 H 6.595020 5.502881 7.685800 6.768478 7.768088 38 H 6.957035 5.461739 7.835603 6.537958 7.658454 39 H 8.893653 7.208900 9.804137 8.298920 9.545347 40 H 11.161979 10.341360 12.415045 11.680375 12.660464 41 H 11.285530 9.647169 12.244609 10.746383 12.005615 42 H 9.108274 8.694409 10.249210 9.882437 10.610444 43 H 2.914443 4.324656 4.249228 5.322508 5.298172 44 H 9.545349 8.385668 10.283940 9.212485 10.135757 45 H 1.082614 3.404164 2.126642 3.872564 3.387687 46 H 3.394299 1.081347 3.871274 2.141556 3.395309 47 H 2.144000 3.872659 1.082723 3.409207 2.159977 48 H 3.872977 2.145971 3.409456 1.082887 2.158176 31 32 33 34 35 31 C 0.000000 32 H 9.816760 0.000000 33 H 8.436913 3.258935 0.000000 34 H 10.056834 2.637690 1.772165 0.000000 35 H 8.349308 3.059366 4.297015 4.784180 0.000000 36 H 10.064004 2.491125 4.736215 4.556666 1.773142 37 H 9.076864 2.463494 4.863070 4.900291 1.771063 38 H 8.832395 4.055949 2.617806 3.479760 3.522918 39 H 10.705452 4.334843 4.558723 4.596546 3.588944 40 H 14.025216 4.505399 6.169867 4.676880 6.449194 41 H 13.165250 5.813089 6.623277 6.129584 5.575224 42 H 11.888151 4.960699 3.579529 2.549381 6.897728 43 H 6.630746 5.138438 4.708319 5.423073 5.963932 44 H 11.125470 7.041951 4.769895 5.203170 7.226488 45 H 4.579387 6.846911 5.799796 6.987707 6.824832 46 H 4.592636 5.609964 4.755009 6.227496 3.812810 47 H 2.679059 8.961241 7.651327 9.074708 8.313235 48 H 2.677917 8.075235 6.908401 8.520656 6.104311 36 37 38 39 40 36 H 0.000000 37 H 1.768061 0.000000 38 H 4.026555 4.843189 0.000000 39 H 3.209342 4.746283 2.451236 0.000000 40 H 4.939354 6.135922 6.102654 4.947662 0.000000 41 H 4.544232 6.306339 4.805584 2.485898 4.298747 42 H 6.477491 7.226427 4.542734 5.391332 4.783378 43 H 6.823340 5.585946 6.721794 8.410980 9.355209 44 H 7.393248 8.427232 3.728531 4.797377 7.298950 45 H 8.090177 6.859706 7.415564 9.357066 11.162768 46 H 5.534383 4.823560 4.664693 6.246076 9.630895 47 H 9.822798 8.628751 8.822237 10.837261 13.290992 48 H 7.870204 7.136449 6.690444 8.314070 12.052287 41 42 43 44 45 41 H 0.000000 42 H 6.295798 0.000000 43 H 10.521964 7.629916 0.000000 44 H 5.991118 4.172002 9.324508 0.000000 45 H 11.685842 9.038577 2.251721 9.895396 0.000000 46 H 8.670376 8.264076 4.805394 7.793995 4.299783 47 H 13.273659 10.984578 4.691342 11.121182 2.445122 48 H 10.728611 10.372310 6.342578 9.309034 4.955431 46 47 48 46 H 0.000000 47 H 4.953995 0.000000 48 H 2.469001 4.305376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700226 0.0614832 0.0587078 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.5487770193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.64D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000450 0.000683 0.000376 Rot= 1.000000 0.000598 0.000009 -0.000055 Ang= 0.07 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3562 234. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2122 115. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82532752 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028493 -0.000021790 0.000041167 2 9 0.000010607 0.000013435 0.000073636 3 9 0.000154684 0.000045642 0.000054583 4 8 -0.000162718 0.000051509 0.000198208 5 7 -0.000008294 -0.000119265 -0.000072132 6 7 0.000067808 -0.000020979 -0.000018992 7 7 0.000190360 0.000110931 0.000083752 8 7 -0.000070355 -0.000116358 -0.000029391 9 7 0.000052503 0.000000847 0.000006565 10 6 -0.000000032 -0.000077110 -0.000102160 11 6 0.000038891 0.000035746 -0.000053249 12 6 -0.000107054 0.000023626 -0.000134354 13 6 0.000081428 -0.000002453 0.000031661 14 6 0.000003970 0.000027786 0.000033472 15 6 -0.000117953 0.000017999 -0.000055987 16 6 -0.000006170 0.000006071 -0.000107546 17 6 -0.000003585 0.000034427 -0.000005613 18 6 -0.000023762 0.000048923 0.000024600 19 6 0.000015662 0.000033883 -0.000014619 20 6 0.000099489 0.000019909 0.000008288 21 6 0.000070022 0.000190431 0.000211773 22 6 -0.000005961 0.000059517 -0.000010703 23 6 -0.000275052 -0.000117003 -0.000031669 24 6 0.000055165 -0.000037708 0.000009385 25 6 -0.000038155 -0.000044223 -0.000145098 26 6 -0.000100597 -0.000086085 -0.000036850 27 6 -0.000042711 -0.000046078 0.000188443 28 6 0.000040564 0.000039259 -0.000149286 29 6 0.000033003 0.000022005 0.000020983 30 6 0.000017235 -0.000011649 0.000073424 31 6 0.000005684 0.000014101 -0.000044265 32 1 0.000001591 -0.000034532 -0.000000393 33 1 0.000025807 0.000050117 -0.000000855 34 1 0.000029414 -0.000047671 0.000000183 35 1 -0.000013713 0.000016117 0.000022773 36 1 -0.000022208 -0.000011927 -0.000008231 37 1 0.000036869 -0.000031794 -0.000019604 38 1 0.000002615 -0.000036452 0.000005967 39 1 0.000021118 -0.000007175 -0.000009044 40 1 -0.000013449 -0.000001971 -0.000019356 41 1 -0.000004264 0.000000557 0.000014958 42 1 -0.000009444 -0.000038181 0.000026444 43 1 0.000085706 -0.000045897 0.000058478 44 1 0.000006868 0.000009538 -0.000010258 45 1 -0.000105160 0.000043799 -0.000072210 46 1 -0.000047617 0.000028245 -0.000017768 47 1 0.000023219 0.000021024 -0.000054416 48 1 0.000036465 -0.000009144 0.000035302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275052 RMS 0.000068579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233350 RMS 0.000047889 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 DE= -1.14D-05 DEPred=-1.25D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.0000D-01 1.9648D-01 Trust test= 9.06D-01 RLast= 6.55D-02 DXMaxT set to 1.96D-01 ITU= 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 1 ITU= 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00147 0.00245 0.00391 0.00573 Eigenvalues --- 0.00744 0.00873 0.01132 0.01285 0.01484 Eigenvalues --- 0.01622 0.01694 0.01755 0.01930 0.02047 Eigenvalues --- 0.02076 0.02110 0.02123 0.02132 0.02152 Eigenvalues --- 0.02160 0.02165 0.02181 0.02186 0.02229 Eigenvalues --- 0.02243 0.02279 0.02283 0.02292 0.02362 Eigenvalues --- 0.02468 0.02488 0.02544 0.02903 0.03925 Eigenvalues --- 0.04614 0.04879 0.05107 0.05451 0.05551 Eigenvalues --- 0.05635 0.05728 0.06039 0.06384 0.06457 Eigenvalues --- 0.07783 0.08072 0.08872 0.09417 0.12465 Eigenvalues --- 0.13170 0.14342 0.15005 0.15258 0.15732 Eigenvalues --- 0.15910 0.15975 0.15997 0.16004 0.16017 Eigenvalues --- 0.16020 0.16044 0.16141 0.16848 0.17629 Eigenvalues --- 0.18092 0.18931 0.19758 0.20171 0.21692 Eigenvalues --- 0.22025 0.22398 0.22577 0.22825 0.23694 Eigenvalues --- 0.23954 0.24544 0.24704 0.24763 0.24953 Eigenvalues --- 0.25088 0.25253 0.25900 0.26102 0.27121 Eigenvalues --- 0.27693 0.28793 0.29055 0.30955 0.31142 Eigenvalues --- 0.31849 0.32228 0.32600 0.33321 0.34559 Eigenvalues --- 0.34641 0.34746 0.34904 0.35069 0.35431 Eigenvalues --- 0.35610 0.35617 0.35651 0.35710 0.35787 Eigenvalues --- 0.35918 0.36022 0.36127 0.36262 0.36497 Eigenvalues --- 0.38418 0.39156 0.40537 0.41678 0.42398 Eigenvalues --- 0.43065 0.43230 0.43883 0.44113 0.44678 Eigenvalues --- 0.45434 0.45583 0.46283 0.47235 0.47438 Eigenvalues --- 0.47634 0.48066 0.48962 0.49845 0.50225 Eigenvalues --- 0.51139 0.52100 0.53995 0.57034 0.58093 Eigenvalues --- 0.62981 0.75277 1.33119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.02694701D-06. 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=T Rises=F RFO-DIIS coefs: 0.07841 0.22499 0.11523 0.69877 -0.91781 RFO-DIIS coefs: 0.73433 0.06608 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00344979 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32985 0.00007 0.00004 0.00035 0.00039 3.33024 R2 3.25282 0.00008 -0.00019 0.00045 0.00026 3.25308 R3 2.57873 0.00007 0.00002 0.00025 0.00027 2.57900 R4 2.56507 -0.00017 -0.00019 -0.00050 -0.00069 2.56438 R5 2.68242 -0.00023 -0.00015 -0.00050 -0.00065 2.68177 R6 1.84168 -0.00004 -0.00004 0.00003 -0.00001 1.84168 R7 2.57225 0.00004 -0.00018 -0.00008 -0.00026 2.57199 R8 2.75895 -0.00008 0.00008 -0.00005 0.00003 2.75898 R9 2.54174 0.00008 -0.00018 0.00034 0.00016 2.54190 R10 2.45199 0.00001 0.00009 -0.00030 -0.00021 2.45178 R11 2.61399 -0.00003 0.00019 -0.00028 -0.00009 2.61390 R12 2.50179 -0.00002 -0.00014 0.00009 -0.00005 2.50174 R13 2.50656 -0.00001 -0.00004 -0.00029 -0.00033 2.50623 R14 2.56629 0.00009 0.00016 -0.00009 0.00007 2.56636 R15 2.18648 0.00004 0.00006 -0.00015 -0.00009 2.18639 R16 2.97135 -0.00002 -0.00021 0.00038 0.00017 2.97152 R17 2.93624 -0.00004 0.00004 0.00008 0.00012 2.93635 R18 2.91786 -0.00008 -0.00013 -0.00013 -0.00025 2.91761 R19 2.90869 -0.00002 -0.00011 -0.00001 -0.00013 2.90856 R20 2.85824 -0.00004 -0.00013 -0.00011 -0.00024 2.85800 R21 2.06192 0.00001 -0.00004 0.00018 0.00014 2.06206 R22 2.06009 0.00003 0.00004 0.00007 0.00011 2.06020 R23 2.05523 0.00001 -0.00001 0.00002 0.00001 2.05524 R24 2.63762 -0.00001 -0.00009 -0.00004 -0.00014 2.63748 R25 2.64393 -0.00001 0.00007 -0.00003 0.00003 2.64396 R26 2.05833 -0.00002 0.00005 -0.00009 -0.00004 2.05828 R27 2.06233 0.00003 0.00002 0.00008 0.00010 2.06243 R28 2.06335 0.00004 0.00005 0.00006 0.00010 2.06346 R29 2.61740 0.00004 0.00005 0.00003 0.00009 2.61748 R30 2.63261 -0.00002 -0.00002 -0.00004 -0.00006 2.63254 R31 2.04319 0.00002 -0.00002 0.00006 0.00003 2.04322 R32 2.59433 0.00003 -0.00004 -0.00001 -0.00005 2.59429 R33 2.78562 -0.00002 -0.00010 -0.00007 -0.00017 2.78545 R34 2.61660 -0.00002 -0.00014 0.00004 -0.00010 2.61650 R35 2.04419 -0.00001 0.00000 -0.00001 -0.00001 2.04418 R36 2.61461 0.00006 0.00009 0.00008 0.00017 2.61478 R37 2.04516 -0.00001 -0.00002 -0.00001 -0.00004 2.04512 R38 2.03874 0.00004 0.00001 0.00010 0.00011 2.03885 R39 2.03711 0.00010 0.00009 0.00012 0.00021 2.03732 R40 2.65676 -0.00017 -0.00002 -0.00032 -0.00034 2.65642 R41 2.65486 -0.00013 -0.00018 -0.00016 -0.00034 2.65452 R42 2.03954 0.00001 0.00001 0.00002 0.00003 2.03956 R43 2.61810 0.00015 0.00021 0.00005 0.00026 2.61836 R44 2.04584 -0.00007 -0.00006 0.00007 0.00001 2.04586 R45 2.62124 0.00010 0.00004 0.00009 0.00013 2.62137 R46 2.04345 0.00005 -0.00000 0.00014 0.00014 2.04359 R47 2.65438 -0.00013 -0.00014 -0.00017 -0.00031 2.65407 R48 2.04605 -0.00001 -0.00006 0.00004 -0.00002 2.04603 R49 2.65097 -0.00005 0.00002 -0.00007 -0.00005 2.65092 R50 2.04636 -0.00003 -0.00008 0.00002 -0.00006 2.04630 R51 2.69825 0.00007 0.00003 0.00030 0.00032 2.69857 A1 1.55918 0.00001 0.00011 -0.00007 0.00003 1.55922 A2 1.88834 -0.00001 0.00005 0.00015 0.00021 1.88854 A3 2.10629 -0.00009 0.00019 -0.00000 0.00018 2.10648 A4 1.90582 0.00004 0.00018 -0.00008 0.00010 1.90592 A5 2.27105 0.00005 -0.00036 0.00008 -0.00028 2.27077 A6 1.96525 0.00004 -0.00016 0.00031 0.00015 1.96541 A7 1.79797 -0.00000 0.00004 0.00004 0.00009 1.79806 A8 1.79857 0.00006 0.00011 0.00017 0.00027 1.79884 A9 1.87099 0.00005 -0.00003 0.00021 0.00018 1.87117 A10 1.90291 -0.00007 -0.00012 -0.00027 -0.00039 1.90251 A11 1.92540 -0.00006 0.00017 -0.00035 -0.00018 1.92522 A12 1.92187 -0.00003 -0.00010 0.00037 0.00027 1.92215 A13 1.90869 0.00002 0.00016 -0.00025 -0.00010 1.90859 A14 1.93300 0.00008 -0.00008 0.00030 0.00022 1.93322 A15 1.95008 0.00002 0.00001 -0.00037 -0.00036 1.94972 A16 1.98293 -0.00004 -0.00002 -0.00013 -0.00015 1.98279 A17 1.85296 0.00002 0.00001 0.00041 0.00042 1.85337 A18 1.92264 -0.00000 -0.00003 -0.00010 -0.00012 1.92252 A19 1.88737 -0.00001 -0.00006 0.00015 0.00009 1.88746 A20 1.86198 0.00001 0.00008 0.00009 0.00018 1.86216 A21 1.96090 -0.00001 -0.00005 0.00021 0.00016 1.96107 A22 1.88671 -0.00006 -0.00018 -0.00007 -0.00025 1.88647 A23 1.87096 0.00007 0.00000 0.00008 0.00008 1.87104 A24 1.89749 0.00003 0.00041 -0.00011 0.00030 1.89779 A25 1.94496 -0.00003 -0.00006 -0.00026 -0.00032 1.94464 A26 1.90120 -0.00000 -0.00013 0.00016 0.00002 1.90122 A27 2.15085 0.00013 0.00021 0.00023 0.00044 2.15129 A28 2.10958 -0.00012 -0.00001 -0.00024 -0.00025 2.10933 A29 2.02273 -0.00001 -0.00020 0.00001 -0.00019 2.02253 A30 1.93498 -0.00005 0.00020 -0.00061 -0.00040 1.93458 A31 1.93242 0.00001 0.00003 0.00006 0.00009 1.93251 A32 1.91337 0.00004 0.00007 0.00042 0.00049 1.91386 A33 1.89912 0.00001 -0.00009 0.00009 0.00000 1.89912 A34 1.89516 -0.00001 -0.00020 -0.00002 -0.00022 1.89494 A35 1.88776 -0.00001 -0.00003 0.00007 0.00004 1.88781 A36 1.97715 -0.00004 -0.00002 -0.00015 -0.00016 1.97699 A37 2.10036 0.00010 -0.00015 0.00044 0.00028 2.10065 A38 2.20504 -0.00006 0.00016 -0.00032 -0.00015 2.20489 A39 2.08519 0.00000 -0.00003 -0.00001 -0.00004 2.08515 A40 2.03265 -0.00001 -0.00012 0.00001 -0.00011 2.03254 A41 2.16534 0.00000 0.00015 0.00000 0.00015 2.16550 A42 2.13610 0.00001 0.00006 -0.00004 0.00002 2.13612 A43 2.06497 -0.00001 0.00035 -0.00032 0.00003 2.06501 A44 2.08208 0.00001 -0.00041 0.00036 -0.00005 2.08202 A45 1.99610 0.00003 0.00013 0.00003 0.00016 1.99627 A46 2.08339 -0.00012 0.00030 -0.00042 -0.00012 2.08327 A47 2.20367 0.00008 -0.00043 0.00038 -0.00006 2.20362 A48 2.04265 0.00003 0.00006 0.00009 0.00015 2.04280 A49 2.11278 0.00001 0.00001 0.00005 0.00006 2.11284 A50 2.12776 -0.00004 -0.00007 -0.00014 -0.00021 2.12755 A51 2.06353 0.00004 0.00010 0.00016 0.00025 2.06378 A52 2.11862 -0.00001 -0.00015 0.00006 -0.00009 2.11853 A53 2.10104 -0.00003 0.00006 -0.00022 -0.00016 2.10087 A54 1.92597 -0.00007 -0.00016 -0.00005 -0.00021 1.92576 A55 2.14720 0.00001 -0.00022 0.00003 -0.00018 2.14701 A56 2.21000 0.00006 0.00038 0.00002 0.00041 2.21040 A57 1.92700 -0.00005 -0.00006 -0.00013 -0.00019 1.92681 A58 2.10127 0.00004 -0.00005 0.00045 0.00041 2.10168 A59 2.25486 0.00001 0.00010 -0.00033 -0.00023 2.25463 A60 2.06536 0.00001 0.00007 0.00007 0.00014 2.06550 A61 2.08180 0.00005 0.00010 0.00014 0.00024 2.08204 A62 2.13602 -0.00006 -0.00018 -0.00021 -0.00038 2.13564 A63 2.12122 0.00007 -0.00011 0.00010 -0.00001 2.12121 A64 2.09451 -0.00003 0.00018 -0.00018 -0.00001 2.09450 A65 2.06746 -0.00004 -0.00006 0.00008 0.00002 2.06747 A66 1.99643 -0.00003 -0.00017 -0.00008 -0.00025 1.99618 A67 2.12703 0.00001 0.00004 0.00011 0.00015 2.12718 A68 2.15972 0.00002 0.00013 -0.00004 0.00010 2.15982 A69 2.11240 0.00003 0.00002 -0.00001 0.00001 2.11240 A70 2.10267 -0.00012 -0.00038 -0.00049 -0.00087 2.10180 A71 2.06812 0.00009 0.00036 0.00050 0.00086 2.06898 A72 2.11226 0.00002 0.00015 -0.00020 -0.00005 2.11221 A73 2.07923 -0.00001 0.00025 -0.00025 0.00000 2.07924 A74 2.09169 -0.00000 -0.00040 0.00045 0.00005 2.09174 A75 2.09272 0.00003 -0.00007 0.00017 0.00010 2.09282 A76 2.09631 0.00005 0.00008 0.00021 0.00029 2.09660 A77 2.09415 -0.00007 -0.00001 -0.00038 -0.00039 2.09376 A78 2.09267 0.00004 -0.00012 0.00028 0.00016 2.09282 A79 2.09687 0.00002 0.00015 0.00010 0.00025 2.09712 A80 2.09365 -0.00006 -0.00003 -0.00038 -0.00041 2.09324 A81 2.08886 -0.00008 0.00008 -0.00032 -0.00023 2.08863 A82 2.09669 0.00002 0.00008 0.00002 0.00010 2.09678 A83 2.09764 0.00006 -0.00016 0.00030 0.00014 2.09777 A84 3.14207 -0.00006 -0.00076 -0.00016 -0.00093 3.14114 A85 3.14136 0.00002 0.00035 0.00004 0.00039 3.14174 D1 0.01022 0.00000 0.00024 0.00015 0.00039 0.01061 D2 3.11621 -0.00001 0.00008 -0.00059 -0.00051 3.11570 D3 -0.00408 -0.00001 -0.00046 0.00008 -0.00039 -0.00447 D4 -3.13571 0.00004 0.00061 0.00037 0.00098 -3.13473 D5 -2.77889 0.00002 0.00104 -0.00031 0.00073 -2.77815 D6 -0.69877 -0.00002 0.00084 0.00010 0.00094 -0.69783 D7 1.42754 -0.00000 0.00077 0.00007 0.00084 1.42838 D8 -3.13773 -0.00010 -0.00096 -0.00001 -0.00097 -3.13870 D9 -0.00173 -0.00011 -0.00051 -0.00076 -0.00126 -0.00299 D10 -1.00502 -0.00001 -0.00001 -0.00003 -0.00005 -1.00507 D11 1.08874 -0.00002 0.00034 -0.00008 0.00026 1.08900 D12 3.13579 -0.00001 0.00009 0.00011 0.00020 3.13599 D13 2.14348 0.00000 -0.00058 0.00089 0.00031 2.14378 D14 -2.04595 0.00000 -0.00023 0.00084 0.00061 -2.04533 D15 0.00111 0.00001 -0.00048 0.00103 0.00055 0.00166 D16 -0.00200 0.00012 0.00090 0.00057 0.00147 -0.00052 D17 -3.13678 0.00002 -0.00019 0.00003 -0.00015 -3.13693 D18 3.13330 0.00011 0.00142 -0.00027 0.00115 3.13446 D19 -0.00148 0.00000 0.00033 -0.00080 -0.00048 -0.00195 D20 -0.01337 0.00000 0.00005 -0.00033 -0.00028 -0.01365 D21 -3.11681 0.00001 0.00023 0.00044 0.00067 -3.11614 D22 0.01032 -0.00001 -0.00043 0.00040 -0.00003 0.01029 D23 -3.13809 -0.00004 -0.00076 -0.00048 -0.00124 -3.13934 D24 0.00496 0.00007 -0.00005 0.00072 0.00067 0.00564 D25 -3.13891 0.00003 0.00027 0.00001 0.00028 -3.13863 D26 0.00469 -0.00008 -0.00087 -0.00012 -0.00099 0.00370 D27 3.13917 0.00004 0.00027 0.00044 0.00071 3.13988 D28 -0.00615 0.00000 0.00057 -0.00040 0.00017 -0.00598 D29 3.13777 0.00004 0.00025 0.00033 0.00058 3.13835 D30 -0.92271 -0.00001 -0.00031 -0.00027 -0.00058 -0.92329 D31 1.26577 -0.00003 -0.00035 -0.00080 -0.00116 1.26461 D32 -2.97654 -0.00002 -0.00026 -0.00050 -0.00075 -2.97729 D33 -2.99057 0.00005 -0.00010 -0.00027 -0.00036 -2.99093 D34 -0.80209 0.00004 -0.00014 -0.00080 -0.00094 -0.80303 D35 1.23879 0.00005 -0.00004 -0.00049 -0.00053 1.23825 D36 1.16480 -0.00004 -0.00004 -0.00071 -0.00075 1.16405 D37 -2.92991 -0.00005 -0.00007 -0.00125 -0.00132 -2.93123 D38 -0.88903 -0.00005 0.00002 -0.00094 -0.00092 -0.88995 D39 1.14253 -0.00007 -0.00171 0.00046 -0.00125 1.14128 D40 -0.94497 -0.00002 -0.00172 0.00048 -0.00124 -0.94621 D41 -3.04057 -0.00001 -0.00179 0.00052 -0.00126 -3.04184 D42 -3.09250 -0.00006 -0.00188 0.00077 -0.00111 -3.09361 D43 1.10319 -0.00001 -0.00189 0.00079 -0.00110 1.10209 D44 -0.99242 -0.00001 -0.00195 0.00083 -0.00112 -0.99354 D45 -0.97917 -0.00000 -0.00180 0.00089 -0.00091 -0.98008 D46 -3.06666 0.00005 -0.00181 0.00091 -0.00090 -3.06756 D47 1.12091 0.00005 -0.00187 0.00095 -0.00092 1.11999 D48 -3.10616 0.00006 -0.00041 0.00169 0.00128 -3.10488 D49 0.04444 0.00005 -0.00045 0.00212 0.00167 0.04611 D50 1.12336 0.00001 -0.00057 0.00180 0.00123 1.12459 D51 -2.00923 0.00001 -0.00061 0.00223 0.00162 -2.00761 D52 -0.99775 -0.00001 -0.00050 0.00131 0.00081 -0.99694 D53 2.15285 -0.00002 -0.00054 0.00174 0.00120 2.15405 D54 1.13292 -0.00003 -0.00103 -0.00145 -0.00247 1.13044 D55 -0.97672 -0.00002 -0.00107 -0.00120 -0.00227 -0.97899 D56 -3.05811 -0.00004 -0.00110 -0.00159 -0.00269 -3.06080 D57 -1.08850 0.00000 -0.00100 -0.00092 -0.00191 -1.09041 D58 3.08505 0.00002 -0.00104 -0.00067 -0.00171 3.08334 D59 1.00366 -0.00000 -0.00107 -0.00106 -0.00213 1.00153 D60 -3.11721 -0.00000 -0.00105 -0.00106 -0.00211 -3.11932 D61 1.05634 0.00001 -0.00109 -0.00082 -0.00191 1.05444 D62 -1.02505 -0.00001 -0.00112 -0.00121 -0.00233 -1.02738 D63 1.92401 -0.00000 -0.00141 0.00082 -0.00058 1.92342 D64 -1.25819 -0.00002 -0.00160 -0.00001 -0.00161 -1.25980 D65 -2.15614 -0.00001 -0.00142 0.00015 -0.00127 -2.15742 D66 0.94484 -0.00002 -0.00161 -0.00068 -0.00230 0.94255 D67 -0.11160 -0.00002 -0.00146 0.00033 -0.00113 -0.11273 D68 2.98939 -0.00003 -0.00165 -0.00050 -0.00215 2.98724 D69 0.00557 0.00002 0.00006 0.00043 0.00049 0.00606 D70 -3.13612 0.00000 -0.00009 0.00034 0.00025 -3.13586 D71 3.13857 0.00002 0.00010 0.00001 0.00012 3.13869 D72 -0.00311 0.00000 -0.00005 -0.00007 -0.00012 -0.00324 D73 3.13633 -0.00001 0.00003 -0.00047 -0.00043 3.13590 D74 0.00345 0.00001 0.00025 -0.00047 -0.00022 0.00323 D75 0.00311 -0.00001 -0.00000 -0.00006 -0.00007 0.00304 D76 -3.12977 0.00000 0.00021 -0.00006 0.00015 -3.12963 D77 -3.14051 -0.00001 -0.00004 0.00007 0.00003 -3.14048 D78 0.00167 -0.00001 -0.00009 0.00004 -0.00005 0.00163 D79 0.00118 0.00001 0.00011 0.00015 0.00026 0.00144 D80 -3.13983 0.00001 0.00006 0.00012 0.00018 -3.13965 D81 -0.00124 0.00000 -0.00000 0.00011 0.00011 -0.00113 D82 -3.14026 0.00000 0.00002 -0.00011 -0.00009 -3.14036 D83 3.13156 -0.00001 -0.00022 0.00011 -0.00011 3.13145 D84 -0.00746 -0.00001 -0.00019 -0.00012 -0.00031 -0.00777 D85 -0.00234 0.00001 0.00060 -0.00028 0.00032 -0.00201 D86 3.12816 -0.00004 -0.00060 -0.00059 -0.00119 3.12697 D87 -3.13656 0.00005 0.00096 0.00068 0.00164 -3.13492 D88 -0.00606 -0.00000 -0.00024 0.00036 0.00012 -0.00594 D89 3.06177 0.00002 -0.00161 0.00038 -0.00123 3.06054 D90 -0.08051 0.00002 -0.00175 0.00075 -0.00100 -0.08151 D91 -0.08752 -0.00002 -0.00198 -0.00062 -0.00260 -0.09012 D92 3.05338 -0.00002 -0.00213 -0.00025 -0.00237 3.05101 D93 3.14149 0.00001 0.00010 0.00015 0.00025 -3.14144 D94 0.00094 -0.00001 -0.00011 -0.00010 -0.00021 0.00072 D95 -0.00069 0.00001 0.00015 0.00018 0.00033 -0.00036 D96 -3.14125 -0.00001 -0.00007 -0.00007 -0.00014 -3.14139 D97 -3.14144 -0.00002 -0.00015 -0.00028 -0.00043 3.14131 D98 -0.00090 0.00001 0.00007 -0.00003 0.00004 -0.00086 D99 -0.00240 -0.00001 -0.00018 -0.00005 -0.00023 -0.00263 D100 3.13815 0.00001 0.00004 0.00020 0.00024 3.13839 D101 3.13693 -0.00001 0.00030 0.00003 0.00034 3.13726 D102 -0.00863 -0.00003 -0.00023 0.00007 -0.00016 -0.00879 D103 -0.00399 -0.00001 0.00044 -0.00033 0.00011 -0.00387 D104 3.13364 -0.00003 -0.00008 -0.00030 -0.00038 3.13326 D105 -3.13738 0.00002 -0.00013 -0.00008 -0.00020 -3.13758 D106 0.00220 0.00002 -0.00004 0.00015 0.00011 0.00231 D107 0.00355 0.00002 -0.00027 0.00028 0.00002 0.00356 D108 -3.14006 0.00002 -0.00018 0.00052 0.00033 -3.13973 D109 0.00205 -0.00000 -0.00028 0.00014 -0.00014 0.00191 D110 3.14100 -0.00000 -0.00035 0.00005 -0.00030 3.14070 D111 -3.13565 0.00002 0.00025 0.00010 0.00035 -3.13530 D112 0.00330 0.00002 0.00017 0.00001 0.00019 0.00349 D113 -0.00118 -0.00001 -0.00008 -0.00004 -0.00012 -0.00130 D114 3.14023 -0.00001 -0.00009 -0.00004 -0.00013 3.14010 D115 -3.14074 -0.00001 -0.00016 -0.00027 -0.00044 -3.14117 D116 0.00067 -0.00001 -0.00017 -0.00027 -0.00045 0.00022 D117 0.00041 0.00001 -0.00008 0.00012 0.00004 0.00044 D118 3.14032 0.00001 -0.00015 0.00007 -0.00007 3.14025 D119 -3.13855 0.00001 -0.00001 0.00020 0.00020 -3.13835 D120 0.00137 0.00001 -0.00007 0.00016 0.00009 0.00146 D121 -0.00084 -0.00001 0.00025 -0.00016 0.00009 -0.00075 D122 -3.14075 -0.00001 0.00032 -0.00012 0.00020 -3.14055 D123 3.14094 -0.00000 0.00026 -0.00016 0.00010 3.14104 D124 0.00102 -0.00000 0.00033 -0.00012 0.00021 0.00123 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.014688 0.001800 NO RMS Displacement 0.003450 0.001200 NO Predicted change in Energy=-1.674336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754460 -1.744850 2.526979 2 9 0 -3.578848 -1.175990 1.735694 3 9 0 -7.062253 -1.177968 -1.407587 4 8 0 -0.921631 0.322831 -1.297017 5 7 0 -2.143880 2.071627 0.746190 6 7 0 1.561246 -1.010476 0.201993 7 7 0 -1.832524 2.815392 -0.350301 8 7 0 -3.452910 3.828004 0.845430 9 7 0 8.723992 0.896304 -1.618718 10 6 0 -1.589635 -0.197156 -0.158019 11 6 0 -0.888135 -1.554574 0.213385 12 6 0 -1.452938 0.813701 1.014132 13 6 0 -3.075784 -0.461258 -0.482587 14 6 0 -0.813808 -2.506104 -0.994104 15 6 0 0.484312 -1.379727 0.824230 16 6 0 -3.992316 -0.934220 0.457754 17 6 0 -3.579027 -0.242637 -1.769638 18 6 0 2.668215 -0.974194 1.030603 19 6 0 -5.327004 -1.183081 0.183504 20 6 0 -4.912163 -0.476552 -2.099350 21 6 0 -3.111489 2.694259 1.442893 22 6 0 2.416679 -1.343441 2.328705 23 6 0 -5.759295 -0.943206 -1.109817 24 6 0 3.972995 -0.570453 0.476334 25 6 0 -2.646694 3.854187 -0.247114 26 6 0 5.106296 -0.424637 1.295120 27 6 0 4.105116 -0.322148 -0.899928 28 6 0 6.329034 -0.049503 0.762198 29 6 0 5.324054 0.054297 -1.444641 30 6 0 6.447440 0.193262 -0.616057 31 6 0 7.704926 0.581726 -1.170202 32 1 0 -1.513484 -2.021549 0.976002 33 1 0 -0.395912 1.033677 1.165357 34 1 0 -1.864917 0.410532 1.936395 35 1 0 -0.179157 -2.091159 -1.776019 36 1 0 -1.808330 -2.685474 -1.406278 37 1 0 -0.397157 -3.465501 -0.680610 38 1 0 -1.099708 1.279848 -1.343918 39 1 0 -2.900075 0.113120 -2.532207 40 1 0 -5.995843 -1.548145 0.951315 41 1 0 -5.283876 -0.302878 -3.100797 42 1 0 -3.523941 2.299075 2.358190 43 1 0 3.097938 -1.412349 3.161439 44 1 0 -2.653576 4.647859 -0.978486 45 1 0 5.038696 -0.600469 2.361226 46 1 0 3.239837 -0.429352 -1.539670 47 1 0 7.192299 0.059256 1.406568 48 1 0 5.410381 0.240909 -2.507795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441542 0.000000 3 F 8.769446 4.691944 0.000000 4 O 4.659135 4.301698 6.322331 0.000000 5 N 5.112444 3.685820 6.276067 2.954128 0.000000 6 N 2.568223 5.366582 8.774027 3.192087 4.850100 7 N 5.980555 4.830337 6.664446 2.817598 1.361037 8 N 7.182358 5.084131 6.569870 4.825317 2.192776 9 N 9.363543 12.919225 15.923339 9.668010 11.184133 10 C 3.885789 2.915688 5.698506 1.419131 2.504427 11 C 2.843773 3.114593 6.394460 2.409790 3.874288 12 C 3.702364 2.999837 6.426188 2.421704 1.459990 13 C 5.037447 2.384259 4.154665 2.432790 2.965441 14 C 3.928995 4.106878 6.401405 2.847148 5.074774 15 C 1.762286 4.169118 7.872253 3.061873 4.338816 16 C 5.241250 1.364749 3.600476 3.753466 3.540484 17 C 6.284638 3.627465 3.624747 2.757694 3.707405 18 C 2.548628 6.289966 10.033360 4.470692 5.702120 19 C 6.541535 2.337819 2.354291 4.885389 4.587158 20 C 7.424428 4.120013 2.365039 4.148144 4.717384 21 C 5.985524 3.909346 6.223176 4.233940 1.345114 22 C 1.721456 6.027109 10.190065 5.202561 5.913183 23 C 7.503195 3.592419 1.357011 5.004087 5.060159 24 C 3.992908 7.680039 11.211375 5.282054 6.668550 25 C 7.114258 5.486632 6.794590 4.067999 2.101666 26 C 4.711572 8.728710 12.487824 6.604074 7.687504 27 C 4.999467 8.168162 11.211614 5.083489 6.891285 28 C 6.088064 10.019122 13.612788 7.546599 8.734399 29 C 6.316002 9.533615 12.447508 6.253198 8.039863 30 C 6.785645 10.389035 13.602155 7.401602 8.899144 31 C 8.209207 11.783775 14.873549 8.631373 10.143537 32 H 2.761461 2.357505 6.097702 3.318587 4.147806 33 H 3.301149 3.916504 7.480075 2.616289 2.075676 34 H 3.443196 2.344119 6.381054 3.369337 2.062436 35 H 4.416714 4.972681 6.953177 2.570615 5.248853 36 H 4.787816 3.909637 5.465920 3.138164 5.232181 37 H 3.817786 4.604731 7.084124 3.873821 5.978845 38 H 5.250769 4.654169 6.449563 0.974573 2.466933 39 H 6.511762 4.509714 4.500601 2.341776 3.893003 40 H 6.934552 2.568193 2.615088 5.856892 5.289843 41 H 8.379299 5.202028 2.606793 4.761755 5.504285 42 H 5.889528 3.530807 6.228207 4.902866 2.134208 43 H 2.450506 6.831404 11.142730 6.248649 6.741526 44 H 8.047964 6.491542 7.318526 4.669793 3.141858 45 H 4.437540 8.659365 12.687413 7.054128 7.831848 46 H 4.944215 7.601313 10.330099 4.235857 6.361169 47 H 6.779077 10.846741 14.582265 8.556559 9.573399 48 H 7.139313 10.040969 12.601201 6.447253 8.426554 6 7 8 9 10 6 N 0.000000 7 N 5.143925 0.000000 8 N 6.997618 2.254064 0.000000 9 N 7.632544 10.804250 12.764946 0.000000 10 C 3.274011 3.028434 4.547594 10.473786 0.000000 11 C 2.509112 4.506242 5.995806 10.087438 1.572459 12 C 3.615591 2.452046 3.621377 10.512308 1.553852 13 C 4.719357 3.507082 4.505953 11.931826 1.543934 14 C 3.050972 5.456242 7.104200 10.145745 2.575303 15 C 1.297425 4.934194 6.528601 8.890480 2.581578 16 C 5.559971 4.401959 4.808329 13.014110 2.587531 17 C 5.558714 3.796884 4.839897 12.356546 2.560676 18 C 1.383218 6.043551 7.782260 6.869505 4.488418 19 C 6.890437 5.337052 5.390857 14.317903 3.880286 20 C 6.891029 4.835312 5.415750 13.713514 3.858241 21 C 6.090923 2.205893 1.326238 12.356566 3.638576 22 C 2.316363 6.521402 7.962161 7.770509 4.852661 23 C 7.437452 5.488484 5.648615 14.608504 4.341495 24 C 2.466863 6.771360 8.638675 5.395609 5.611114 25 C 6.447744 1.323864 1.358059 11.828900 4.187922 26 C 3.755731 7.832779 9.568030 4.829395 6.855571 27 C 2.856449 6.738087 8.797374 4.830662 5.744236 28 C 4.895825 8.721027 10.522758 3.507012 7.973326 29 C 4.243096 7.748409 9.824479 3.506973 7.036883 30 C 5.098342 8.689304 10.647264 2.585011 8.059579 31 C 6.493291 9.829774 11.793998 1.156988 9.381899 32 H 3.327961 5.025620 6.164064 10.956841 2.149468 33 H 2.989498 2.745101 4.154016 9.536383 2.165929 34 H 4.094632 3.318641 3.923141 11.180331 2.198098 35 H 2.847702 5.370339 7.254374 9.392324 2.862625 36 H 4.092212 5.601357 7.085211 11.126728 2.792437 37 H 3.262128 6.451279 8.053672 10.153854 3.518122 38 H 3.836157 1.970327 4.101695 9.835024 1.956508 39 H 5.351794 3.633546 5.051180 11.686179 2.729522 40 H 7.613158 6.169917 5.948167 15.141134 4.740302 41 H 7.633139 5.403764 5.999110 14.137007 4.724250 42 H 6.439056 3.234717 2.152001 12.953587 4.037823 43 H 3.358757 7.383466 8.702804 7.735132 5.871017 44 H 7.153671 2.103967 2.153547 11.997213 5.027853 45 H 4.113764 8.138437 9.696205 5.626871 7.102396 46 H 2.487722 6.137737 8.282913 5.642656 5.028586 47 H 5.856969 9.598454 11.306583 3.492719 8.923903 48 H 4.870806 7.983885 10.132586 3.492852 7.396862 11 12 13 14 15 11 C 0.000000 12 C 2.562991 0.000000 13 C 2.542740 2.549376 0.000000 14 C 1.539144 3.932251 3.091857 0.000000 15 C 1.512387 2.932597 3.902004 2.502034 0.000000 16 C 3.174979 3.132607 1.395696 3.831661 4.513644 17 C 3.590885 3.658617 1.399124 3.656661 4.952963 18 C 3.694903 4.492298 5.962077 4.309369 2.230802 19 C 4.454488 4.436831 2.456155 4.848308 5.849837 20 C 4.764838 4.829572 2.446721 4.705015 6.203627 21 C 4.950512 2.543841 3.696760 6.185633 5.468993 22 C 3.929498 4.621179 6.232877 4.777959 2.449246 23 C 5.084568 5.112983 2.797664 5.187859 6.550856 24 C 4.966711 5.625464 7.114544 5.368651 3.598175 25 C 5.706075 3.501479 4.343113 6.661138 6.192321 26 C 6.195169 6.681017 8.373053 6.679871 4.743066 27 C 5.262214 5.987131 7.194362 5.382782 4.147459 28 C 7.392833 7.833753 9.495769 7.754978 5.994508 29 C 6.627881 7.249129 8.470456 6.665732 5.534194 30 C 7.586408 8.090639 9.546623 7.755980 6.333058 31 C 8.962075 9.417621 10.852849 9.062810 7.743534 32 H 1.091197 2.836153 2.646275 2.146079 2.103844 33 H 2.801353 1.090212 3.483140 4.167488 2.591463 34 H 2.790073 1.087586 2.842128 4.266078 3.156076 35 H 2.179060 4.224414 3.566509 1.089197 2.776260 36 H 2.179220 4.269533 2.721540 1.091392 3.454902 37 H 2.166086 4.722117 4.029855 1.091934 2.718820 38 H 3.240973 2.429498 2.770960 3.812812 3.779328 39 H 3.790433 3.893782 2.135819 3.684916 4.994831 40 H 5.160742 5.120572 3.429890 5.617458 6.483589 41 H 5.645625 5.731970 3.428670 5.410533 7.059563 42 H 5.137925 2.881299 3.986263 6.455419 5.652673 43 H 4.959841 5.502426 7.231759 5.810903 3.506373 44 H 6.558012 4.484732 5.150461 7.386757 7.030499 45 H 6.375804 6.779075 8.599502 7.010099 4.869499 46 H 4.623796 5.485365 6.403555 4.587219 3.752886 47 H 8.325957 8.686962 10.453390 8.743114 6.885266 48 H 7.092242 7.735451 8.752685 6.969782 6.164009 16 17 18 19 20 16 C 0.000000 17 C 2.368622 0.000000 18 C 6.685239 6.885096 0.000000 19 C 1.385113 2.784712 8.042682 0.000000 20 C 2.755787 1.393083 8.216227 2.425427 0.000000 21 C 3.861634 4.377705 6.858025 4.639863 5.083695 22 C 6.689031 7.345520 1.372837 8.036929 8.606457 23 C 2.362113 2.383219 8.695130 1.384592 1.383682 24 C 7.973635 7.885739 1.473999 9.324754 9.251432 25 C 5.023583 4.468925 7.293428 5.722199 5.226704 26 C 9.151263 9.211987 2.513210 10.519729 10.578027 27 C 8.233246 7.733613 2.493352 9.533096 9.098009 28 C 10.363672 10.228253 3.785326 11.725320 11.607556 29 C 9.559865 8.913957 3.773342 10.845598 10.270861 30 C 10.555227 10.102019 4.284506 11.881547 11.475600 31 C 11.906880 11.329893 5.712521 13.220373 12.695440 32 H 2.755988 3.869047 4.311211 3.984221 4.836923 33 H 4.160222 4.513911 3.665867 5.494882 5.773702 34 H 2.919000 4.135152 4.825683 4.195030 5.134186 35 H 4.568198 3.869908 4.151176 5.582532 5.011272 36 H 3.363227 3.038889 5.376460 4.143146 3.872139 37 H 4.541853 4.658017 4.304807 5.500866 5.597492 38 H 4.063903 2.940446 4.991622 5.125336 4.265025 39 H 3.351086 1.081226 6.699382 3.865903 2.140929 40 H 2.152818 3.866386 8.683410 1.081736 3.410166 41 H 3.837969 2.163822 8.986372 3.400478 1.082233 42 H 3.779581 4.847916 7.128785 4.483939 5.431476 43 H 7.603303 8.382458 2.217454 8.938697 9.628777 44 H 5.917315 5.039775 7.997836 6.518995 5.711142 45 H 9.235463 9.563327 2.743977 10.608000 10.905581 46 H 7.519883 6.825295 2.688849 8.770873 8.171327 47 H 11.268667 11.233917 4.655825 12.640105 12.613348 48 H 9.929055 9.032615 4.638557 11.160747 10.355506 21 22 23 24 25 21 C 0.000000 22 C 6.902776 0.000000 23 C 5.172848 8.878636 0.000000 24 C 7.860184 2.539864 9.867740 0.000000 25 C 2.101807 7.699865 5.783384 7.995067 0.000000 26 C 8.790981 3.024325 11.140634 1.405719 8.988642 27 C 8.164981 3.783905 9.886171 1.404710 7.965857 28 C 9.854697 4.408486 12.265026 2.429821 9.839777 29 C 9.298690 4.964337 11.133182 2.430189 8.911008 30 C 10.092938 5.223038 12.269464 2.810598 9.810289 31 C 11.326336 6.626777 13.550436 4.238621 10.895739 32 H 5.001045 4.211392 4.851842 5.697087 6.107737 33 H 3.195139 3.861960 6.152265 4.704820 3.875097 34 H 2.648187 4.643532 5.126226 6.097157 4.151825 35 H 6.469945 4.913879 5.735814 4.962460 6.616149 36 H 6.225554 5.796711 4.328222 6.437489 6.694302 37 H 7.058293 4.634306 5.941272 5.368245 7.669822 38 H 3.716737 5.721431 5.168030 5.698179 3.197400 39 H 4.744301 7.349688 3.363652 7.533769 4.391063 40 H 5.153556 8.526994 2.161058 10.027922 6.468248 41 H 5.860649 9.479494 2.144771 9.927594 5.690292 42 H 1.078914 6.968483 5.247501 8.244975 3.158409 43 H 7.640328 1.078104 9.844506 2.946914 8.506200 44 H 3.144727 8.517081 6.397089 8.559131 1.079290 45 H 8.838783 2.725443 11.347345 2.165511 9.258111 46 H 7.680623 4.059245 9.024035 2.149814 7.393961 47 H 10.635441 5.062060 13.231815 3.409661 10.674360 48 H 9.708199 5.904587 11.318928 3.410193 9.114983 26 27 28 29 30 26 C 0.000000 27 C 2.414768 0.000000 28 C 1.385576 2.789769 0.000000 29 C 2.789818 1.387167 2.427117 0.000000 30 C 2.415174 2.415101 1.404473 1.402804 0.000000 31 C 3.720680 3.721380 2.454730 2.453986 1.428023 32 H 6.817145 6.162447 8.089486 7.544573 8.415246 33 H 5.693665 5.134483 6.823542 6.363119 7.121180 34 H 7.050288 6.650026 8.290429 7.952334 8.698133 35 H 6.336025 4.717196 7.277875 5.915922 7.104639 36 H 7.760219 6.388314 8.824247 7.640597 8.778914 37 H 6.590779 5.495383 7.680650 6.760546 7.761394 38 H 6.955881 5.463855 7.835120 6.540400 7.659628 39 H 8.890422 7.206004 9.800817 8.295936 9.542227 40 H 11.164138 10.342125 12.417097 11.681117 12.661930 41 H 11.282491 9.643514 12.241185 10.742374 12.001828 42 H 9.112065 8.699923 10.253981 9.888759 10.616452 43 H 2.914142 4.324078 4.248964 5.321900 5.297796 44 H 9.545424 8.389700 10.285061 9.217413 10.139196 45 H 1.082621 3.403551 2.127304 3.872308 3.388035 46 H 3.394072 1.081420 3.871178 2.141706 3.395501 47 H 2.144290 3.872479 1.082713 3.408776 2.159580 48 H 3.872671 2.146156 3.408976 1.082854 2.157877 31 32 33 34 35 31 C 0.000000 32 H 9.816431 0.000000 33 H 8.442906 3.258716 0.000000 34 H 10.062910 2.638348 1.772227 0.000000 35 H 8.346861 3.059230 4.296892 4.783541 0.000000 36 H 10.061430 2.490579 4.737121 4.556525 1.773168 37 H 9.069922 2.464863 4.863147 4.901701 1.770948 38 H 8.833975 4.056163 2.617707 3.478751 3.521053 39 H 10.702368 4.334394 4.559632 4.596565 3.582466 40 H 14.026698 4.507356 6.170158 4.676681 6.447251 41 H 13.161257 5.812914 6.624096 6.129563 5.568765 42 H 11.894801 4.961872 3.578917 2.548895 6.895898 43 H 6.630520 5.139307 4.708967 5.427113 5.964782 44 H 11.129634 7.042786 4.770264 5.203216 7.223100 45 H 4.580103 6.846122 5.799612 6.990171 6.823851 46 H 4.593016 5.608722 4.761964 6.232733 3.808804 47 H 2.678713 8.961351 7.654321 9.079498 8.312131 48 H 2.677731 8.074371 6.916181 8.526990 6.100572 36 37 38 39 40 36 H 0.000000 37 H 1.768176 0.000000 38 H 4.028625 4.842715 0.000000 39 H 3.208076 4.743367 2.452470 0.000000 40 H 4.938322 6.138788 6.102277 4.947576 0.000000 41 H 4.541759 6.303928 4.806133 2.485730 4.298512 42 H 6.477674 7.227823 4.541071 5.392920 4.784423 43 H 6.823221 5.585021 6.720595 8.409567 9.359484 44 H 7.394270 8.426551 3.727137 4.799862 7.299681 45 H 8.088455 6.856360 7.412401 9.353020 11.164542 46 H 5.530993 4.814967 4.668119 6.243231 9.630914 47 H 9.821251 8.624388 8.821133 10.833876 13.293536 48 H 7.866820 7.127663 6.694420 8.311474 12.052722 41 42 43 44 45 41 H 0.000000 42 H 6.298259 0.000000 43 H 10.521470 7.633424 0.000000 44 H 5.994371 4.172256 9.324431 0.000000 45 H 11.682369 9.040250 2.250786 9.892910 0.000000 46 H 8.666418 8.269602 4.804877 7.799060 4.299088 47 H 13.270359 10.989094 4.691374 11.121377 2.446347 48 H 10.724481 10.379594 6.341993 9.315976 4.955141 46 47 48 46 H 0.000000 47 H 4.953888 0.000000 48 H 2.469368 4.304703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699062 0.0614617 0.0587098 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4481458397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.64D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000053 -0.000107 -0.000112 Rot= 1.000000 0.000049 -0.000001 0.000019 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1641 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3359 3025. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532927 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020375 0.000024691 0.000037321 2 9 0.000008579 0.000008194 -0.000002573 3 9 -0.000045290 -0.000004187 -0.000010366 4 8 -0.000017403 0.000039619 0.000017294 5 7 0.000035145 -0.000156700 0.000108409 6 7 0.000118311 0.000033773 -0.000071735 7 7 0.000133925 0.000057874 -0.000054963 8 7 -0.000098913 0.000117070 -0.000018878 9 7 0.000112287 0.000040887 -0.000061409 10 6 -0.000043695 -0.000017231 0.000035580 11 6 -0.000018924 0.000048361 -0.000014579 12 6 -0.000056775 -0.000013517 -0.000058255 13 6 0.000001904 -0.000000742 -0.000008822 14 6 0.000003104 -0.000024680 -0.000022569 15 6 -0.000079796 -0.000062882 0.000069981 16 6 -0.000013038 -0.000006903 0.000016824 17 6 -0.000021606 0.000015787 -0.000031087 18 6 -0.000013624 -0.000021130 0.000022808 19 6 0.000034227 0.000004507 0.000034411 20 6 0.000034595 0.000016601 -0.000001411 21 6 0.000010733 -0.000038525 0.000079684 22 6 -0.000033754 0.000002940 -0.000011176 23 6 0.000009138 -0.000008673 -0.000018276 24 6 0.000009570 0.000008306 0.000021287 25 6 -0.000031074 -0.000037514 -0.000049635 26 6 0.000000169 -0.000047056 0.000004833 27 6 -0.000011002 0.000009614 -0.000015656 28 6 0.000025491 0.000004197 0.000038141 29 6 0.000013526 0.000016205 -0.000021208 30 6 0.000017986 0.000017408 -0.000051841 31 6 -0.000140915 -0.000076568 0.000101841 32 1 -0.000001456 0.000015770 -0.000016936 33 1 0.000003512 0.000001167 -0.000024372 34 1 0.000037707 -0.000012458 0.000013810 35 1 -0.000007195 0.000002880 -0.000002273 36 1 0.000012342 -0.000003661 0.000010913 37 1 0.000004989 0.000008789 0.000007955 38 1 0.000001872 -0.000018149 -0.000006001 39 1 0.000011567 -0.000002612 0.000009593 40 1 -0.000002668 -0.000002565 -0.000000805 41 1 -0.000005680 0.000001009 -0.000005996 42 1 0.000006626 0.000009620 0.000002363 43 1 0.000001113 -0.000031984 0.000022826 44 1 0.000004233 -0.000003476 -0.000000455 45 1 0.000011049 0.000064372 -0.000070432 46 1 0.000002483 0.000023470 -0.000001775 47 1 0.000004338 0.000005012 -0.000007671 48 1 -0.000007343 -0.000006912 0.000005281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156700 RMS 0.000041153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133501 RMS 0.000028570 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 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.75D-06 DEPred=-1.67D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 3.3043D-01 3.4576D-02 Trust test= 1.04D+00 RLast= 1.15D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 -1 ITU= 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00178 0.00231 0.00398 0.00566 Eigenvalues --- 0.00714 0.00832 0.01176 0.01317 0.01484 Eigenvalues --- 0.01659 0.01715 0.01770 0.01962 0.02048 Eigenvalues --- 0.02099 0.02112 0.02129 0.02132 0.02154 Eigenvalues --- 0.02165 0.02168 0.02181 0.02192 0.02228 Eigenvalues --- 0.02243 0.02278 0.02283 0.02290 0.02370 Eigenvalues --- 0.02465 0.02482 0.02525 0.02860 0.04010 Eigenvalues --- 0.04388 0.04895 0.04911 0.05441 0.05473 Eigenvalues --- 0.05628 0.05765 0.05896 0.06217 0.06284 Eigenvalues --- 0.07784 0.08158 0.08654 0.09382 0.12412 Eigenvalues --- 0.13211 0.13570 0.15035 0.15459 0.15744 Eigenvalues --- 0.15912 0.15978 0.15996 0.16005 0.16010 Eigenvalues --- 0.16017 0.16041 0.16138 0.16853 0.17643 Eigenvalues --- 0.18055 0.18914 0.20051 0.20414 0.21598 Eigenvalues --- 0.22025 0.22364 0.22458 0.23054 0.23770 Eigenvalues --- 0.23897 0.24488 0.24622 0.24807 0.24969 Eigenvalues --- 0.25060 0.25282 0.25786 0.26383 0.27162 Eigenvalues --- 0.28008 0.28652 0.28819 0.30059 0.31315 Eigenvalues --- 0.31448 0.32228 0.32437 0.33378 0.34575 Eigenvalues --- 0.34662 0.34703 0.34900 0.35098 0.35407 Eigenvalues --- 0.35586 0.35629 0.35631 0.35723 0.35788 Eigenvalues --- 0.35884 0.36018 0.36162 0.36256 0.36392 Eigenvalues --- 0.38520 0.39044 0.40416 0.41712 0.42084 Eigenvalues --- 0.42714 0.43299 0.43796 0.44499 0.44675 Eigenvalues --- 0.45433 0.45942 0.46101 0.47089 0.47515 Eigenvalues --- 0.47798 0.48414 0.49020 0.49593 0.50666 Eigenvalues --- 0.51143 0.52499 0.53284 0.56993 0.58318 Eigenvalues --- 0.62608 0.74606 1.33745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.12568245D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01411 -2.00000 0.61127 -0.05267 0.88514 RFO-DIIS coefs: 0.20979 0.39471 -0.06234 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00267800 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33024 0.00001 -0.00021 0.00031 0.00010 3.33034 R2 3.25308 0.00003 0.00017 -0.00010 0.00007 3.25315 R3 2.57900 -0.00000 -0.00001 0.00003 0.00002 2.57902 R4 2.56438 0.00005 0.00010 -0.00005 0.00005 2.56443 R5 2.68177 -0.00001 0.00001 -0.00015 -0.00013 2.68163 R6 1.84168 -0.00002 0.00001 -0.00006 -0.00005 1.84163 R7 2.57199 0.00009 0.00013 0.00006 0.00019 2.57218 R8 2.75898 -0.00008 -0.00005 -0.00010 -0.00015 2.75883 R9 2.54190 0.00007 -0.00005 0.00035 0.00030 2.54220 R10 2.45178 0.00011 -0.00000 0.00017 0.00017 2.45195 R11 2.61390 -0.00002 -0.00013 0.00007 -0.00005 2.61385 R12 2.50174 0.00003 0.00003 0.00009 0.00012 2.50186 R13 2.50623 0.00012 -0.00003 0.00015 0.00012 2.50634 R14 2.56636 0.00006 -0.00009 0.00013 0.00004 2.56640 R15 2.18639 0.00013 -0.00008 0.00015 0.00007 2.18646 R16 2.97152 -0.00005 0.00001 0.00017 0.00017 2.97169 R17 2.93635 -0.00005 -0.00001 -0.00005 -0.00006 2.93630 R18 2.91761 -0.00001 0.00007 -0.00015 -0.00007 2.91754 R19 2.90856 0.00002 0.00003 -0.00004 -0.00000 2.90855 R20 2.85800 0.00002 -0.00000 0.00008 0.00008 2.85807 R21 2.06206 -0.00002 0.00009 -0.00019 -0.00010 2.06196 R22 2.06020 0.00000 0.00001 -0.00003 -0.00002 2.06018 R23 2.05524 0.00000 0.00001 -0.00003 -0.00002 2.05522 R24 2.63748 -0.00000 0.00012 -0.00011 0.00002 2.63750 R25 2.64396 0.00002 -0.00010 0.00016 0.00006 2.64402 R26 2.05828 -0.00000 -0.00003 0.00001 -0.00002 2.05826 R27 2.06243 -0.00001 0.00003 -0.00007 -0.00004 2.06240 R28 2.06346 -0.00000 0.00001 -0.00002 -0.00001 2.06344 R29 2.61748 -0.00001 0.00004 -0.00013 -0.00009 2.61740 R30 2.63254 -0.00002 0.00007 -0.00014 -0.00007 2.63248 R31 2.04322 0.00000 0.00002 -0.00001 0.00001 2.04323 R32 2.59429 0.00005 0.00001 -0.00006 -0.00005 2.59424 R33 2.78545 0.00007 0.00000 0.00015 0.00015 2.78561 R34 2.61650 0.00005 -0.00005 0.00023 0.00018 2.61668 R35 2.04418 0.00000 -0.00002 0.00003 0.00001 2.04420 R36 2.61478 0.00002 -0.00009 0.00012 0.00003 2.61481 R37 2.04512 0.00001 -0.00002 0.00006 0.00003 2.04516 R38 2.03885 -0.00000 0.00004 -0.00007 -0.00002 2.03883 R39 2.03732 0.00002 0.00002 -0.00002 0.00001 2.03733 R40 2.65642 0.00000 -0.00010 0.00010 -0.00000 2.65642 R41 2.65452 0.00004 -0.00009 0.00018 0.00009 2.65461 R42 2.03956 -0.00000 0.00002 -0.00002 0.00000 2.03956 R43 2.61836 0.00000 -0.00001 0.00007 0.00006 2.61842 R44 2.04586 -0.00008 0.00010 -0.00020 -0.00010 2.04576 R45 2.62137 0.00001 0.00003 -0.00007 -0.00004 2.62133 R46 2.04359 -0.00000 0.00002 -0.00003 -0.00001 2.04358 R47 2.65407 0.00000 -0.00006 0.00010 0.00004 2.65411 R48 2.04603 -0.00000 0.00004 -0.00005 -0.00001 2.04602 R49 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Maximum Force 0.000134 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.017469 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-1.244473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753853 -1.742548 2.527369 2 9 0 -3.578491 -1.174152 1.736802 3 9 0 -7.062589 -1.178596 -1.405857 4 8 0 -0.922400 0.322561 -1.297908 5 7 0 -2.143338 2.071624 0.745382 6 7 0 1.561482 -1.010984 0.201580 7 7 0 -1.831842 2.815494 -0.351126 8 7 0 -3.454191 3.826985 0.843181 9 7 0 8.724595 0.895914 -1.617568 10 6 0 -1.589690 -0.197215 -0.158484 11 6 0 -0.888062 -1.554660 0.212970 12 6 0 -1.452169 0.813910 1.013298 13 6 0 -3.075981 -0.461275 -0.482251 14 6 0 -0.813726 -2.506409 -0.994342 15 6 0 0.484386 -1.379881 0.823932 16 6 0 -3.992251 -0.933484 0.458737 17 6 0 -3.579472 -0.243608 -1.769401 18 6 0 2.668114 -0.973970 1.030560 19 6 0 -5.326953 -1.182514 0.184940 20 6 0 -4.912653 -0.477677 -2.098678 21 6 0 -3.111834 2.693892 1.441482 22 6 0 2.416234 -1.341708 2.328997 23 6 0 -5.759527 -0.943633 -1.108572 24 6 0 3.973101 -0.570301 0.476511 25 6 0 -2.647271 3.853470 -0.248861 26 6 0 5.107384 -0.429494 1.294812 27 6 0 4.104328 -0.317214 -0.899015 28 6 0 6.330251 -0.054239 0.762193 29 6 0 5.323358 0.059270 -1.443440 30 6 0 6.447688 0.193356 -0.615308 31 6 0 7.705334 0.581653 -1.169177 32 1 0 -1.513500 -2.021385 0.975591 33 1 0 -0.395032 1.034098 1.163363 34 1 0 -1.863139 0.410976 1.936104 35 1 0 -0.179264 -2.091415 -1.776366 36 1 0 -1.808252 -2.686128 -1.406309 37 1 0 -0.396793 -3.465609 -0.680643 38 1 0 -1.099689 1.279719 -1.344364 39 1 0 -2.900567 0.111445 -2.532345 40 1 0 -5.995684 -1.546947 0.953154 41 1 0 -5.284617 -0.304779 -3.100185 42 1 0 -3.524457 2.298761 2.356710 43 1 0 3.097277 -1.409117 3.162034 44 1 0 -2.654445 4.646827 -0.980572 45 1 0 5.040313 -0.609713 2.360165 46 1 0 3.238322 -0.420676 -1.538381 47 1 0 7.194381 0.050585 1.406048 48 1 0 5.409078 0.249608 -2.505985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440414 0.000000 3 F 8.768413 4.692043 0.000000 4 O 4.659103 4.301678 6.321950 0.000000 5 N 5.110490 3.684786 6.276208 2.953801 0.000000 6 N 2.568413 5.366829 8.774198 3.193192 4.850143 7 N 5.978904 4.829855 6.665278 2.817480 1.361139 8 N 7.180795 5.081868 6.567690 4.824439 2.192987 9 N 9.363478 12.919091 15.924309 9.669304 11.183819 10 C 3.885107 2.915792 5.698392 1.419060 2.504223 11 C 2.843875 3.115327 6.394280 2.409957 3.874161 12 C 3.700597 2.999516 6.426446 2.421518 1.459911 13 C 5.036575 2.384304 4.154593 2.432613 2.965212 14 C 3.929788 4.108282 6.401618 2.847286 5.074731 15 C 1.762338 4.169248 7.872059 3.062607 4.338663 16 C 5.240164 1.364759 3.600523 3.753324 3.539961 17 C 6.283848 3.627585 3.624703 2.757333 3.707683 18 C 2.548635 6.289589 10.033174 4.471527 5.701495 19 C 6.540398 2.337833 2.354375 4.885097 4.586820 20 C 7.423577 4.120191 2.365062 4.147738 4.717702 21 C 5.983701 3.907269 6.221895 4.233330 1.345272 22 C 1.721493 6.026235 10.189398 5.202952 5.911715 23 C 7.502162 3.592521 1.357040 5.003687 5.060211 24 C 3.992962 7.679812 11.211592 5.283152 6.668050 25 C 7.112701 5.485163 6.793774 4.067308 2.101771 26 C 4.711321 8.728935 12.488515 6.606518 7.689632 27 C 4.999736 8.167471 11.211552 5.082954 6.887955 28 C 6.087894 10.019344 13.613699 7.548970 8.736206 29 C 6.316189 9.533005 12.447707 6.252999 8.036919 30 C 6.785565 10.388781 13.602750 7.402759 8.898601 31 C 8.209108 11.783560 14.874342 8.632583 10.143071 32 H 2.761639 2.358270 6.097047 3.318475 4.147580 33 H 3.300033 3.916582 7.480189 2.615770 2.075510 34 H 3.440335 2.344096 6.381984 3.369220 2.062543 35 H 4.417527 4.973778 6.953466 2.570692 5.248590 36 H 4.788375 3.911389 5.466325 3.138263 5.232424 37 H 3.818934 4.606301 7.084433 3.873953 5.978705 38 H 5.249765 4.653981 6.450060 0.974547 2.466446 39 H 6.510974 4.509763 4.500623 2.341271 3.893481 40 H 6.933445 2.568249 2.615129 5.856667 5.289404 41 H 8.378524 5.202223 2.606816 4.761376 5.504844 42 H 5.887719 3.528220 6.226340 4.902275 2.134352 43 H 2.450636 6.830254 11.141887 6.248808 6.739423 44 H 8.046505 6.490129 7.317660 4.669042 3.141944 45 H 4.436779 8.659732 12.688057 7.057236 7.835939 46 H 4.944719 7.600230 10.329607 4.233420 6.355266 47 H 6.778871 10.847311 14.583515 8.559643 9.576747 48 H 7.139640 10.040157 12.601291 6.446115 8.422002 6 7 8 9 10 6 N 0.000000 7 N 5.144128 0.000000 8 N 6.998183 2.254218 0.000000 9 N 7.632545 10.804029 12.765943 0.000000 10 C 3.274409 3.028558 4.546854 10.474175 0.000000 11 C 2.509179 4.506348 5.995356 10.087584 1.572552 12 C 3.615413 2.451967 3.621554 10.511647 1.553821 13 C 4.719731 3.507462 4.504330 11.932498 1.543895 14 C 3.050925 5.456458 7.103550 10.146122 2.575491 15 C 1.297514 4.934252 6.528723 8.890512 2.581789 16 C 5.560224 4.402054 4.806181 13.014451 2.587538 17 C 5.559049 3.797870 4.838492 12.357655 2.560553 18 C 1.383190 6.043070 7.782474 6.869499 4.488438 19 C 6.890590 5.337343 5.388469 14.318341 3.880191 20 C 6.891300 4.836353 5.414034 13.714691 3.858120 21 C 6.091251 2.206039 1.326301 12.356843 3.638037 22 C 2.316438 6.520087 7.961466 7.770312 4.852305 23 C 7.437620 5.489213 5.646477 14.609339 4.341352 24 C 2.466920 6.770964 8.639169 5.395521 5.611333 25 C 6.448210 1.323925 1.358078 11.829617 4.187445 26 C 3.755890 7.835299 9.571946 4.829377 6.856882 27 C 2.856342 6.734401 8.794364 4.830618 5.743225 28 C 4.895999 8.723222 10.526432 3.506984 7.974557 29 C 4.243023 7.745115 9.821898 3.506951 7.036131 30 C 5.098308 8.688844 10.647894 2.585038 8.059819 31 C 6.493257 9.829393 11.794777 1.157026 9.382197 32 H 3.327990 5.025626 6.163380 10.956902 2.149309 33 H 2.989203 2.744352 4.154658 9.535213 2.165784 34 H 4.093724 3.318751 3.923652 11.178724 2.198175 35 H 2.847770 5.370296 7.253595 9.392979 2.862663 36 H 4.092251 5.601947 7.084487 11.127287 2.792762 37 H 3.261647 6.451371 8.053052 10.153839 3.518245 38 H 3.836547 1.970070 4.100926 9.835573 1.956463 39 H 5.352016 3.634800 5.050338 11.687455 2.729265 40 H 7.613335 6.170057 5.945622 15.141426 4.740284 41 H 7.633443 5.405098 5.997672 14.138524 4.724157 42 H 6.439392 3.234862 2.152017 12.953847 4.037254 43 H 3.358790 7.381453 8.701470 7.734628 5.870453 44 H 7.154183 2.103963 2.153557 11.998236 5.027353 45 H 4.113730 8.143074 9.702686 5.627007 7.104273 46 H 2.487512 6.130982 8.276726 5.642594 5.026306 47 H 5.857237 9.602348 11.312387 3.492619 8.925754 48 H 4.870729 7.978604 10.127788 3.492799 7.395484 11 12 13 14 15 11 C 0.000000 12 C 2.562980 0.000000 13 C 2.542796 2.549417 0.000000 14 C 1.539141 3.932270 3.092346 0.000000 15 C 1.512427 2.932376 3.902072 2.502056 0.000000 16 C 3.175257 3.132562 1.395705 3.832565 4.513637 17 C 3.590590 3.658849 1.399156 3.656546 4.952922 18 C 3.694867 4.491497 5.962053 4.309503 2.230723 19 C 4.454552 4.436872 2.456055 4.848981 5.849695 20 C 4.764551 4.829859 2.446727 4.704945 6.203519 21 C 4.950212 2.544044 3.695553 6.185279 5.468985 22 C 3.929541 4.619772 6.232392 4.778469 2.449228 23 C 5.084388 5.113181 2.797564 5.188088 6.550674 24 C 4.966822 5.624743 7.114820 5.368952 3.598229 25 C 5.705785 3.501463 4.342268 6.660758 6.192425 26 C 6.195301 6.682293 8.374152 6.679323 4.743108 27 C 5.262294 5.984233 7.193836 5.384136 4.147503 28 C 7.393034 7.834718 9.496921 7.754674 5.994604 29 C 6.627986 7.246572 8.470168 6.666949 5.534237 30 C 7.586490 8.089820 9.547068 7.756322 6.333044 31 C 8.962177 9.416847 10.853401 9.063172 7.743525 32 H 1.091144 2.836209 2.645863 2.146058 2.103824 33 H 2.801428 1.090202 3.483055 4.167276 2.591503 34 H 2.789927 1.087577 2.842577 4.266136 3.155150 35 H 2.178981 4.224148 3.566940 1.089185 2.776375 36 H 2.179227 4.269843 2.722313 1.091373 3.454916 37 H 2.166013 4.722026 4.030313 1.091927 2.718544 38 H 3.240954 2.428949 2.771287 3.813012 3.779455 39 H 3.789834 3.893957 2.135806 3.684226 4.994653 40 H 5.160982 5.120624 3.429830 5.618362 6.483511 41 H 5.645255 5.732353 3.428724 5.410232 7.059458 42 H 5.137612 2.881652 3.984800 6.455019 5.652667 43 H 4.959948 5.500579 7.231067 5.811667 3.506391 44 H 6.557675 4.484667 5.149633 7.386286 7.030626 45 H 6.375656 6.781819 8.600906 7.008563 4.869254 46 H 4.623872 5.480509 6.402147 4.589701 3.752966 47 H 8.326231 8.689059 10.455047 8.742418 6.885428 48 H 7.092395 7.731785 8.751976 6.971657 6.164104 16 17 18 19 20 16 C 0.000000 17 C 2.368737 0.000000 18 C 6.684990 6.885168 0.000000 19 C 1.385066 2.784723 8.042366 0.000000 20 C 2.755952 1.393048 8.216232 2.425562 0.000000 21 C 3.859894 4.376912 6.857832 4.638122 5.082768 22 C 6.688289 7.345147 1.372812 8.036123 8.606012 23 C 2.362165 2.383142 8.694937 1.384687 1.383698 24 C 7.973648 7.886203 1.474080 9.324742 9.251854 25 C 5.022410 4.468455 7.293450 5.721015 5.226147 26 C 9.151852 9.213328 2.513229 10.520182 10.579188 27 C 8.232732 7.733290 2.493451 9.532721 9.097850 28 C 10.364324 10.229733 3.785390 11.725896 11.608909 29 C 9.559520 8.913942 3.773405 10.845403 10.271006 30 C 10.555362 10.102811 4.284473 11.881733 11.476411 31 C 11.907109 11.330850 5.712477 13.220681 12.696446 32 H 2.755880 3.868295 4.311147 3.983875 4.836156 33 H 4.160272 4.513789 3.665084 5.494954 5.773670 34 H 2.919470 4.135824 4.823934 4.195687 5.135047 35 H 4.568957 3.869865 4.151515 5.583147 5.011288 36 H 3.364522 3.038907 5.376585 4.144175 3.872200 37 H 4.542814 4.657910 4.304664 5.501657 5.597459 38 H 4.064033 2.941174 4.991565 5.125537 4.265692 39 H 3.351153 1.081230 6.699450 3.865917 2.140939 40 H 2.152795 3.866403 8.683069 1.081741 3.410275 41 H 3.838152 2.163851 8.986479 3.400626 1.082251 42 H 3.777373 4.846799 7.128631 4.481613 5.430118 43 H 7.602332 8.381911 2.217367 8.937678 9.628170 44 H 5.916182 5.039274 7.997978 6.517816 5.710534 45 H 9.236204 9.564937 2.743694 10.608482 10.906889 46 H 7.518820 6.824005 2.689002 8.770072 8.170408 47 H 11.269718 11.235921 4.655942 12.641022 12.615167 48 H 9.928459 9.032157 4.638662 11.160395 10.355336 21 22 23 24 25 21 C 0.000000 22 C 6.901687 0.000000 23 C 5.171522 8.877974 0.000000 24 C 7.860180 2.539805 9.867923 0.000000 25 C 2.101832 7.698981 5.782511 7.995326 0.000000 26 C 8.793895 3.023898 11.141379 1.405717 8.992296 27 C 8.161965 3.784086 9.885947 1.404758 7.962499 28 C 9.857313 4.408172 12.265949 2.429833 9.843187 29 C 9.296046 4.964412 11.133206 2.430178 8.908081 30 C 10.092944 5.222832 12.269969 2.810484 9.810657 31 C 11.326438 6.626546 13.551112 4.238496 10.896247 32 H 5.000557 4.211470 4.851188 5.697150 6.107262 33 H 3.195821 3.860878 6.152309 4.703876 3.875024 34 H 2.648697 4.641046 5.127070 6.095492 4.152072 35 H 6.469442 4.914538 5.736086 4.963001 6.615587 36 H 6.225259 5.797091 4.328684 6.437839 6.694026 37 H 7.057925 4.634869 5.941582 5.368220 7.669420 38 H 3.716121 5.720768 5.168460 5.698365 3.196769 39 H 4.743941 7.349332 3.363624 7.534276 4.391038 40 H 5.151676 8.526162 2.161127 10.027846 6.466932 41 H 5.860014 9.479154 2.144807 9.928172 5.690051 42 H 1.078902 6.967467 5.245649 8.245001 3.158414 43 H 7.638589 1.078107 9.843664 2.946645 8.504638 44 H 3.144758 8.516313 6.396182 8.559549 1.079290 45 H 8.843940 2.724440 11.348135 2.165329 9.264230 46 H 7.674933 4.059648 9.023276 2.149901 7.387246 47 H 10.639849 5.061719 13.233121 3.409719 10.679830 48 H 9.703760 5.904782 11.318760 3.410214 9.109731 26 27 28 29 30 26 C 0.000000 27 C 2.414871 0.000000 28 C 1.385606 2.789892 0.000000 29 C 2.789902 1.387146 2.427248 0.000000 30 C 2.415142 2.415058 1.404494 1.402818 0.000000 31 C 3.720619 3.721316 2.454669 2.453959 1.428012 32 H 6.817046 6.162656 8.089476 7.544763 8.415257 33 H 5.695258 5.130662 6.824577 6.359693 7.119925 34 H 7.050237 6.646715 8.290123 7.949262 8.696373 35 H 6.335831 4.718760 7.277922 5.917358 7.105260 36 H 7.759798 6.389656 8.824085 7.641888 8.779388 37 H 6.589111 5.497287 7.679345 6.762156 7.761393 38 H 6.958047 5.461714 7.837157 6.538719 7.659935 39 H 8.891964 7.205559 9.802522 8.295866 9.543145 40 H 11.164387 10.341809 12.417460 11.680938 12.661999 41 H 11.283849 9.643526 12.242790 10.742741 12.002905 42 H 9.114805 8.697208 10.256430 9.886369 10.616463 43 H 2.913196 4.324179 4.248183 5.321841 5.297309 44 H 9.549471 8.386260 10.288927 9.214406 10.139805 45 H 1.082569 3.403509 2.127442 3.872346 3.388077 46 H 3.394179 1.081415 3.871297 2.141667 3.395457 47 H 2.144389 3.872598 1.082708 3.408868 2.159586 48 H 3.872758 2.146163 3.409086 1.082857 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.816452 0.000000 33 H 8.441646 3.259173 0.000000 34 H 10.061192 2.638411 1.772216 0.000000 35 H 8.347505 3.059143 4.296207 4.783287 0.000000 36 H 10.061955 2.490423 4.737139 4.557059 1.773197 37 H 9.069920 2.464939 4.862892 4.901575 1.770971 38 H 8.834388 4.055949 2.616403 3.478368 3.521130 39 H 10.703479 4.333421 4.559304 4.597066 3.581842 40 H 14.026871 4.507280 6.170355 4.677347 6.448059 41 H 13.162575 5.812058 6.624083 6.130500 5.568590 42 H 11.894895 4.961361 3.580048 2.549631 6.895381 43 H 6.629988 5.139520 4.707464 5.424147 5.965656 44 H 11.130419 7.042257 4.770032 5.203422 7.222445 45 H 4.580169 6.845606 5.803225 6.991372 6.822779 46 H 4.592948 5.609111 4.755739 6.228050 3.811548 47 H 2.678598 8.961336 7.656722 9.080172 8.311832 48 H 2.677704 8.074705 6.911385 8.523107 6.102647 36 37 38 39 40 36 H 0.000000 37 H 1.768162 0.000000 38 H 4.029124 4.842801 0.000000 39 H 3.207417 4.742678 2.453432 0.000000 40 H 4.939573 6.139880 6.102409 4.947597 0.000000 41 H 4.541493 6.303638 4.806992 2.485835 4.298622 42 H 6.477252 7.227430 4.540473 5.392259 4.781883 43 H 6.823835 5.586041 6.719523 8.409055 9.358423 44 H 7.393884 8.426064 3.726530 4.799820 7.298356 45 H 8.087067 6.853085 7.415734 9.354908 11.164735 46 H 5.533319 4.818858 4.663403 6.241561 9.630322 47 H 9.820710 8.622286 8.824236 10.836172 13.294173 48 H 7.868779 7.130418 6.691378 8.310836 12.052463 41 42 43 44 45 41 H 0.000000 42 H 6.297166 0.000000 43 H 10.520984 7.631793 0.000000 44 H 5.994078 4.172263 9.322979 0.000000 45 H 11.683860 9.045137 2.248873 9.899547 0.000000 46 H 8.665631 8.264518 4.805290 7.792012 4.299019 47 H 13.272446 10.993250 4.690467 11.127478 2.446701 48 H 10.724530 10.375591 6.342100 9.310362 4.955183 46 47 48 46 H 0.000000 47 H 4.954003 0.000000 48 H 2.469357 4.304755 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700217 0.0614603 0.0587073 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.5057647780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.63D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000088 0.000206 0.000134 Rot= 1.000000 0.000114 0.000004 -0.000003 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1635 1009. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3239 2919. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532929 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013593 -0.000016520 -0.000018421 2 9 0.000011187 0.000002412 -0.000019501 3 9 -0.000025304 -0.000003363 -0.000002625 4 8 0.000045820 0.000007929 -0.000008594 5 7 -0.000041797 0.000033541 0.000162094 6 7 0.000028807 -0.000046381 -0.000002927 7 7 0.000015217 0.000038963 -0.000016632 8 7 -0.000000603 0.000053169 0.000011509 9 7 0.000038655 0.000025635 -0.000026160 10 6 -0.000022456 -0.000038410 0.000061190 11 6 -0.000010872 0.000049012 -0.000019490 12 6 -0.000019885 -0.000003736 -0.000043350 13 6 0.000007967 -0.000017347 -0.000030454 14 6 0.000003830 -0.000003617 -0.000000984 15 6 -0.000084853 0.000062345 0.000044477 16 6 0.000011332 0.000007470 0.000000128 17 6 0.000008796 0.000012046 -0.000005520 18 6 0.000074036 0.000028246 -0.000001752 19 6 -0.000027166 0.000006399 -0.000034188 20 6 -0.000002264 -0.000005968 0.000015214 21 6 0.000028680 -0.000090411 -0.000052622 22 6 -0.000062568 0.000021104 0.000003041 23 6 0.000008002 -0.000009693 0.000031919 24 6 -0.000029280 -0.000027371 -0.000013883 25 6 0.000013208 -0.000060987 -0.000049104 26 6 0.000001785 -0.000027337 -0.000047587 27 6 -0.000014315 0.000007364 0.000023266 28 6 -0.000019619 -0.000017797 0.000021427 29 6 0.000032222 0.000012567 -0.000002251 30 6 0.000034501 0.000032079 -0.000044954 31 6 -0.000060941 -0.000060758 0.000057164 32 1 -0.000014363 -0.000015222 0.000012783 33 1 0.000009000 -0.000005394 -0.000009919 34 1 0.000024232 -0.000004776 0.000010765 35 1 -0.000004229 -0.000002694 -0.000014581 36 1 0.000002319 -0.000000061 0.000002845 37 1 0.000006813 0.000003585 0.000001127 38 1 -0.000010252 0.000006143 -0.000021926 39 1 0.000006346 0.000001701 0.000014757 40 1 -0.000002167 -0.000001191 -0.000005003 41 1 -0.000000201 -0.000000314 0.000006149 42 1 0.000006289 0.000000113 0.000007614 43 1 -0.000020822 -0.000040972 0.000026872 44 1 0.000003614 0.000000548 0.000001842 45 1 0.000043751 0.000069906 -0.000036339 46 1 -0.000000729 0.000018655 0.000005700 47 1 0.000000833 0.000004707 -0.000001638 48 1 -0.000006150 -0.000005319 0.000008522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162094 RMS 0.000031105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160134 RMS 0.000025873 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.74D-08 DEPred=-1.24D-07 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.24D-02 DXMaxT set to 1.96D-01 ITU= 0 1 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 -1 ITU= -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00163 0.00264 0.00317 0.00535 Eigenvalues --- 0.00701 0.00823 0.01184 0.01384 0.01492 Eigenvalues --- 0.01531 0.01761 0.01847 0.01994 0.02047 Eigenvalues --- 0.02075 0.02109 0.02128 0.02132 0.02158 Eigenvalues --- 0.02161 0.02169 0.02174 0.02190 0.02220 Eigenvalues --- 0.02237 0.02279 0.02283 0.02304 0.02442 Eigenvalues --- 0.02465 0.02473 0.02630 0.02781 0.03990 Eigenvalues --- 0.04650 0.04888 0.05161 0.05463 0.05483 Eigenvalues --- 0.05625 0.05849 0.05959 0.06187 0.06397 Eigenvalues --- 0.07959 0.08222 0.08725 0.09351 0.12391 Eigenvalues --- 0.12982 0.14674 0.14995 0.15294 0.15752 Eigenvalues --- 0.15919 0.15985 0.15993 0.16004 0.16016 Eigenvalues --- 0.16031 0.16054 0.16147 0.16909 0.17583 Eigenvalues --- 0.17916 0.18634 0.19939 0.20245 0.21893 Eigenvalues --- 0.22139 0.22404 0.22801 0.23192 0.23672 Eigenvalues --- 0.23953 0.24487 0.24781 0.24939 0.25012 Eigenvalues --- 0.25171 0.25269 0.25657 0.26227 0.26872 Eigenvalues --- 0.27313 0.28683 0.29024 0.30430 0.31315 Eigenvalues --- 0.31688 0.32247 0.32584 0.34367 0.34575 Eigenvalues --- 0.34649 0.34911 0.34963 0.35158 0.35465 Eigenvalues --- 0.35598 0.35627 0.35708 0.35741 0.35790 Eigenvalues --- 0.35836 0.36090 0.36153 0.36221 0.36386 Eigenvalues --- 0.38223 0.40332 0.40969 0.41593 0.42439 Eigenvalues --- 0.42648 0.43605 0.44062 0.44670 0.44819 Eigenvalues --- 0.45473 0.45783 0.46973 0.47283 0.47507 Eigenvalues --- 0.47858 0.48423 0.49198 0.49328 0.50909 Eigenvalues --- 0.51265 0.52571 0.54145 0.56949 0.61451 Eigenvalues --- 0.62289 0.72924 1.31642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.81378659D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88422 0.56027 -0.78260 0.27842 0.00600 RFO-DIIS coefs: 0.21940 -0.71143 0.51684 0.02888 0.00000 Iteration 1 RMS(Cart)= 0.00593219 RMS(Int)= 0.00001418 Iteration 2 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33034 -0.00003 0.00002 0.00004 0.00006 3.33040 R2 3.25315 0.00001 0.00005 -0.00002 0.00003 3.25318 R3 2.57902 -0.00002 0.00001 0.00004 0.00004 2.57907 R4 2.56443 0.00003 -0.00007 0.00003 -0.00003 2.56440 R5 2.68163 0.00005 -0.00002 -0.00003 -0.00004 2.68159 R6 1.84163 0.00001 -0.00006 0.00001 -0.00005 1.84158 R7 2.57218 0.00003 -0.00007 0.00007 -0.00000 2.57218 R8 2.75883 -0.00004 -0.00003 -0.00001 -0.00004 2.75879 R9 2.54220 -0.00008 -0.00001 -0.00014 -0.00016 2.54204 R10 2.45195 0.00002 0.00002 -0.00007 -0.00005 2.45190 R11 2.61385 0.00000 -0.00006 0.00002 -0.00004 2.61381 R12 2.50186 -0.00005 0.00002 -0.00008 -0.00006 2.50180 R13 2.50634 0.00005 -0.00003 0.00005 0.00001 2.50636 R14 2.56640 0.00002 -0.00001 0.00002 0.00001 2.56641 R15 2.18646 0.00005 -0.00001 -0.00001 -0.00002 2.18644 R16 2.97169 -0.00009 -0.00005 -0.00022 -0.00027 2.97143 R17 2.93630 -0.00001 -0.00003 -0.00007 -0.00010 2.93620 R18 2.91754 0.00001 -0.00012 0.00008 -0.00004 2.91750 R19 2.90855 0.00001 -0.00003 0.00003 -0.00000 2.90855 R20 2.85807 -0.00002 -0.00001 -0.00003 -0.00004 2.85803 R21 2.06196 0.00002 0.00002 0.00006 0.00008 2.06204 R22 2.06018 0.00001 -0.00001 0.00001 0.00000 2.06018 R23 2.05522 0.00000 0.00002 0.00001 0.00003 2.05526 R24 2.63750 -0.00001 -0.00007 -0.00003 -0.00010 2.63740 R25 2.64402 -0.00002 -0.00000 0.00000 0.00000 2.64402 R26 2.05826 0.00001 0.00003 0.00001 0.00004 2.05830 R27 2.06240 -0.00000 -0.00002 0.00002 -0.00000 2.06239 R28 2.06344 0.00000 -0.00001 0.00000 -0.00001 2.06344 R29 2.61740 0.00003 -0.00001 0.00009 0.00007 2.61747 R30 2.63248 0.00002 -0.00002 0.00000 -0.00002 2.63246 R31 2.04323 -0.00001 0.00001 -0.00000 0.00000 2.04323 R32 2.59424 0.00007 -0.00002 0.00004 0.00002 2.59426 R33 2.78561 0.00005 -0.00005 -0.00004 -0.00009 2.78552 R34 2.61668 -0.00004 0.00002 -0.00011 -0.00010 2.61658 R35 2.04420 -0.00000 -0.00000 -0.00001 -0.00001 2.04418 R36 2.61481 0.00001 0.00001 0.00002 0.00002 2.61483 R37 2.04516 -0.00001 0.00000 -0.00002 -0.00001 2.04514 R38 2.03883 0.00000 -0.00002 0.00002 -0.00000 2.03882 R39 2.03733 0.00001 0.00005 -0.00000 0.00005 2.03738 R40 2.65642 0.00001 -0.00003 -0.00002 -0.00005 2.65637 R41 2.65461 -0.00000 -0.00003 -0.00003 -0.00006 2.65455 R42 2.03956 -0.00000 -0.00001 0.00001 0.00000 2.03956 R43 2.61842 -0.00002 0.00004 -0.00002 0.00002 2.61843 R44 2.04576 -0.00005 -0.00002 0.00001 -0.00001 2.04575 R45 2.62133 0.00003 -0.00002 0.00005 0.00003 2.62135 R46 2.04358 -0.00000 0.00003 0.00001 0.00004 2.04362 R47 2.65411 -0.00002 -0.00004 -0.00004 -0.00007 2.65403 R48 2.04602 0.00000 0.00001 0.00001 0.00001 2.04604 R49 2.65094 -0.00002 0.00006 -0.00002 0.00004 2.65098 R50 2.04630 -0.00001 -0.00000 -0.00000 -0.00000 2.04630 R51 2.69855 -0.00004 0.00003 -0.00002 0.00001 2.69857 A1 1.55915 0.00001 0.00000 -0.00003 -0.00002 1.55913 A2 1.88860 0.00002 -0.00006 0.00001 -0.00006 1.88854 A3 2.10634 -0.00009 0.00007 -0.00018 -0.00012 2.10622 A4 1.90583 0.00002 -0.00006 0.00001 -0.00005 1.90579 A5 2.27100 0.00006 -0.00001 0.00018 0.00017 2.27117 A6 1.96523 0.00005 -0.00012 0.00013 0.00001 1.96524 A7 1.79804 0.00000 0.00004 0.00002 0.00006 1.79810 A8 1.79879 -0.00001 -0.00006 0.00002 -0.00004 1.79876 A9 1.87134 0.00001 -0.00001 -0.00007 -0.00008 1.87126 A10 1.90239 0.00001 0.00016 -0.00003 0.00012 1.90252 A11 1.92512 -0.00002 -0.00018 0.00005 -0.00013 1.92499 A12 1.92208 -0.00006 0.00004 -0.00017 -0.00013 1.92195 A13 1.90861 0.00002 0.00005 0.00011 0.00016 1.90876 A14 1.93333 0.00004 -0.00006 0.00011 0.00005 1.93338 A15 1.94985 0.00003 -0.00009 0.00004 -0.00005 1.94981 A16 1.98291 -0.00005 0.00005 -0.00007 -0.00003 1.98288 A17 1.85311 0.00001 -0.00001 0.00007 0.00006 1.85317 A18 1.92251 0.00001 -0.00014 0.00004 -0.00009 1.92241 A19 1.88748 -0.00001 0.00005 -0.00003 0.00002 1.88750 A20 1.86214 0.00002 0.00016 -0.00005 0.00011 1.86224 A21 1.96093 -0.00000 -0.00013 0.00005 -0.00008 1.96085 A22 1.88634 0.00000 0.00000 -0.00002 -0.00002 1.88633 A23 1.87129 0.00001 -0.00001 0.00012 0.00012 1.87140 A24 1.89764 -0.00001 0.00001 -0.00005 -0.00005 1.89759 A25 1.94480 0.00001 0.00010 -0.00006 0.00004 1.94484 A26 1.90123 -0.00000 0.00003 -0.00004 -0.00001 1.90121 A27 2.15134 0.00000 0.00002 0.00003 0.00005 2.15139 A28 2.10917 0.00001 -0.00004 0.00002 -0.00003 2.10914 A29 2.02264 -0.00001 0.00003 -0.00005 -0.00002 2.02262 A30 1.93449 0.00002 0.00006 -0.00002 0.00004 1.93452 A31 1.93255 -0.00000 0.00001 -0.00005 -0.00004 1.93251 A32 1.91377 -0.00001 -0.00003 0.00006 0.00002 1.91379 A33 1.89921 -0.00001 0.00001 -0.00002 -0.00001 1.89919 A34 1.89500 -0.00000 -0.00004 -0.00000 -0.00004 1.89496 A35 1.88782 0.00000 -0.00001 0.00004 0.00002 1.88784 A36 1.97708 -0.00002 0.00005 -0.00004 0.00001 1.97709 A37 2.10068 0.00005 0.00008 -0.00007 0.00000 2.10068 A38 2.20482 -0.00003 -0.00014 0.00012 -0.00003 2.20479 A39 2.08519 -0.00003 -0.00003 0.00000 -0.00003 2.08516 A40 2.03260 0.00001 0.00004 -0.00006 -0.00002 2.03258 A41 2.16540 0.00001 -0.00001 0.00006 0.00005 2.16544 A42 2.13613 -0.00001 -0.00000 -0.00002 -0.00002 2.13611 A43 2.06493 -0.00001 0.00005 -0.00008 -0.00004 2.06490 A44 2.08208 0.00002 -0.00005 0.00010 0.00006 2.08214 A45 1.99643 -0.00007 0.00017 -0.00015 0.00002 1.99644 A46 2.08328 -0.00009 0.00010 -0.00023 -0.00014 2.08315 A47 2.20345 0.00016 -0.00027 0.00039 0.00012 2.20356 A48 2.04281 0.00000 0.00001 -0.00003 -0.00001 2.04280 A49 2.11286 0.00000 -0.00002 -0.00006 -0.00008 2.11279 A50 2.12751 -0.00001 0.00001 0.00008 0.00009 2.12760 A51 2.06369 0.00002 -0.00001 0.00006 0.00005 2.06374 A52 2.11861 -0.00001 -0.00002 -0.00002 -0.00004 2.11856 A53 2.10088 -0.00001 0.00004 -0.00004 -0.00000 2.10088 A54 1.92580 -0.00001 0.00008 -0.00001 0.00007 1.92587 A55 2.14703 0.00000 -0.00005 0.00004 -0.00000 2.14703 A56 2.21035 0.00001 -0.00004 -0.00003 -0.00007 2.21027 A57 1.92681 0.00002 -0.00011 0.00009 -0.00001 1.92679 A58 2.10182 -0.00005 0.00027 -0.00013 0.00014 2.10196 A59 2.25450 0.00004 -0.00017 0.00004 -0.00014 2.25436 A60 2.06547 0.00001 0.00002 0.00003 0.00006 2.06553 A61 2.08202 0.00001 -0.00001 -0.00001 -0.00002 2.08200 A62 2.13570 -0.00002 -0.00001 -0.00002 -0.00003 2.13566 A63 2.12114 0.00011 -0.00020 0.00024 0.00004 2.12118 A64 2.09448 -0.00005 0.00007 -0.00013 -0.00006 2.09442 A65 2.06756 -0.00006 0.00013 -0.00011 0.00002 2.06758 A66 1.99630 -0.00000 -0.00000 -0.00004 -0.00005 1.99625 A67 2.12708 0.00000 0.00003 0.00008 0.00011 2.12719 A68 2.15980 0.00000 -0.00002 -0.00004 -0.00006 2.15974 A69 2.11239 0.00004 -0.00005 0.00005 0.00001 2.11239 A70 2.10157 0.00004 -0.00026 0.00023 -0.00003 2.10154 A71 2.06922 -0.00007 0.00030 -0.00028 0.00002 2.06925 A72 2.11216 0.00003 -0.00007 0.00004 -0.00004 2.11212 A73 2.07931 -0.00001 0.00015 -0.00010 0.00004 2.07936 A74 2.09171 -0.00001 -0.00007 0.00007 -0.00001 2.09171 A75 2.09271 0.00002 -0.00007 0.00009 0.00002 2.09273 A76 2.09672 -0.00001 0.00007 -0.00006 0.00000 2.09672 A77 2.09375 -0.00001 0.00001 -0.00003 -0.00002 2.09373 A78 2.09277 0.00001 -0.00004 0.00008 0.00003 2.09280 A79 2.09716 -0.00001 0.00003 -0.00005 -0.00002 2.09714 A80 2.09326 0.00000 0.00001 -0.00002 -0.00001 2.09324 A81 2.08877 -0.00002 0.00010 -0.00015 -0.00005 2.08873 A82 2.09668 -0.00001 -0.00002 0.00005 0.00003 2.09671 A83 2.09773 0.00003 -0.00009 0.00010 0.00002 2.09774 A84 3.14119 0.00002 -0.00009 0.00011 0.00002 3.14120 A85 3.14196 -0.00002 -0.00018 0.00004 -0.00014 3.14182 D1 0.00997 0.00001 0.00025 0.00008 0.00032 0.01029 D2 3.11627 -0.00000 -0.00030 0.00013 -0.00017 3.11611 D3 -0.00408 -0.00001 0.00001 -0.00012 -0.00011 -0.00419 D4 -3.13510 0.00002 0.00097 -0.00000 0.00097 -3.13413 D5 -2.77708 0.00002 0.00002 0.00003 0.00006 -2.77703 D6 -0.69682 -0.00005 0.00016 -0.00023 -0.00007 -0.69689 D7 1.42939 -0.00000 0.00007 -0.00008 -0.00001 1.42938 D8 -3.13983 -0.00002 0.00013 -0.00049 -0.00037 -3.14020 D9 -0.00354 -0.00001 0.00053 -0.00028 0.00025 -0.00329 D10 -1.00602 0.00001 0.00031 0.00022 0.00053 -1.00549 D11 1.08770 -0.00000 0.00024 0.00017 0.00041 1.08811 D12 3.13477 -0.00000 0.00027 0.00017 0.00045 3.13521 D13 2.14212 -0.00000 -0.00019 -0.00004 -0.00024 2.14188 D14 -2.04735 -0.00002 -0.00026 -0.00009 -0.00035 -2.04770 D15 -0.00028 -0.00001 -0.00023 -0.00008 -0.00031 -0.00060 D16 0.00013 -0.00001 -0.00054 0.00021 -0.00033 -0.00020 D17 -3.13672 0.00000 0.00005 -0.00012 -0.00007 -3.13678 D18 3.13576 0.00001 -0.00008 0.00045 0.00036 3.13612 D19 -0.00109 0.00002 0.00051 0.00012 0.00063 -0.00046 D20 -0.01294 -0.00001 -0.00043 -0.00001 -0.00044 -0.01339 D21 -3.11674 0.00000 0.00015 -0.00007 0.00008 -3.11666 D22 0.00989 0.00001 0.00045 -0.00008 0.00036 0.01025 D23 -3.13914 -0.00001 -0.00045 -0.00001 -0.00046 -3.13960 D24 0.00593 0.00002 -0.00037 0.00027 -0.00010 0.00583 D25 -3.13846 -0.00000 -0.00018 0.00003 -0.00015 -3.13861 D26 0.00326 0.00002 0.00029 -0.00004 0.00025 0.00351 D27 3.13989 0.00001 -0.00032 0.00030 -0.00002 3.13987 D28 -0.00589 -0.00002 0.00006 -0.00015 -0.00009 -0.00598 D29 3.13855 0.00000 -0.00014 0.00009 -0.00004 3.13851 D30 -0.92282 -0.00001 -0.00106 -0.00011 -0.00117 -0.92399 D31 1.26527 -0.00001 -0.00128 -0.00007 -0.00135 1.26392 D32 -2.97677 -0.00001 -0.00107 -0.00013 -0.00120 -2.97796 D33 -2.99038 0.00001 -0.00127 0.00007 -0.00120 -2.99158 D34 -0.80229 0.00001 -0.00149 0.00010 -0.00138 -0.80367 D35 1.23886 0.00001 -0.00127 0.00004 -0.00123 1.23763 D36 1.16450 -0.00001 -0.00125 -0.00003 -0.00128 1.16322 D37 -2.93059 -0.00001 -0.00147 0.00000 -0.00147 -2.93206 D38 -0.88944 -0.00002 -0.00126 -0.00006 -0.00131 -0.89076 D39 1.14136 0.00000 0.00012 0.00007 0.00019 1.14155 D40 -0.94578 0.00001 0.00019 0.00010 0.00029 -0.94549 D41 -3.04142 0.00002 0.00009 0.00023 0.00031 -3.04111 D42 -3.09344 -0.00002 0.00022 -0.00013 0.00010 -3.09334 D43 1.10260 -0.00001 0.00029 -0.00010 0.00019 1.10280 D44 -0.99303 -0.00000 0.00020 0.00002 0.00022 -0.99282 D45 -0.97986 -0.00001 0.00027 -0.00003 0.00024 -0.97962 D46 -3.06700 0.00000 0.00034 -0.00000 0.00034 -3.06666 D47 1.12054 0.00001 0.00024 0.00012 0.00037 1.12091 D48 -3.10434 -0.00001 -0.00007 -0.00012 -0.00019 -3.10453 D49 0.04689 -0.00001 -0.00001 -0.00024 -0.00025 0.04664 D50 1.12498 -0.00002 0.00002 -0.00013 -0.00011 1.12487 D51 -2.00697 -0.00002 0.00008 -0.00025 -0.00017 -2.00714 D52 -0.99654 0.00002 -0.00002 -0.00006 -0.00008 -0.99663 D53 2.15469 0.00001 0.00003 -0.00018 -0.00015 2.15454 D54 1.13028 -0.00002 -0.00092 -0.00006 -0.00098 1.12931 D55 -0.97921 -0.00002 -0.00098 0.00002 -0.00096 -0.98018 D56 -3.06100 -0.00002 -0.00095 -0.00003 -0.00098 -3.06199 D57 -1.09082 0.00001 -0.00081 -0.00003 -0.00083 -1.09165 D58 3.08287 0.00001 -0.00087 0.00005 -0.00082 3.08205 D59 1.00108 0.00002 -0.00084 -0.00000 -0.00084 1.00024 D60 -3.11971 -0.00000 -0.00095 0.00003 -0.00092 -3.12063 D61 1.05398 -0.00000 -0.00101 0.00010 -0.00091 1.05307 D62 -1.02781 -0.00000 -0.00098 0.00005 -0.00093 -1.02874 D63 1.92164 -0.00001 -0.00011 0.00005 -0.00007 1.92157 D64 -1.26019 -0.00002 -0.00073 0.00011 -0.00062 -1.26082 D65 -2.15895 0.00001 -0.00031 0.00008 -0.00022 -2.15917 D66 0.94241 -0.00001 -0.00092 0.00015 -0.00078 0.94163 D67 -0.11424 0.00000 -0.00023 0.00004 -0.00019 -0.11443 D68 2.98711 -0.00001 -0.00085 0.00010 -0.00075 2.98637 D69 0.00640 -0.00000 -0.00005 -0.00008 -0.00013 0.00627 D70 -3.13560 -0.00000 0.00010 -0.00014 -0.00005 -3.13565 D71 3.13880 -0.00000 -0.00010 0.00003 -0.00007 3.13873 D72 -0.00321 0.00000 0.00004 -0.00003 0.00001 -0.00320 D73 3.13570 0.00000 -0.00001 0.00007 0.00007 3.13576 D74 0.00311 -0.00000 -0.00004 0.00011 0.00007 0.00318 D75 0.00307 -0.00000 0.00004 -0.00004 0.00001 0.00307 D76 -3.12952 -0.00000 0.00001 -0.00001 0.00001 -3.12951 D77 -3.14055 0.00000 0.00004 0.00000 0.00004 -3.14051 D78 0.00156 0.00000 0.00005 -0.00005 0.00000 0.00157 D79 0.00144 -0.00000 -0.00010 0.00006 -0.00004 0.00141 D80 -3.13963 -0.00000 -0.00009 0.00001 -0.00008 -3.13970 D81 -0.00124 0.00000 -0.00007 0.00007 0.00000 -0.00124 D82 -3.14034 -0.00000 0.00001 -0.00001 -0.00000 -3.14034 D83 3.13127 0.00000 -0.00004 0.00004 -0.00000 3.13127 D84 -0.00784 0.00000 0.00004 -0.00005 -0.00001 -0.00784 D85 -0.00211 0.00000 -0.00025 0.00014 -0.00011 -0.00221 D86 3.12773 -0.00002 -0.00132 0.00001 -0.00131 3.12642 D87 -3.13566 0.00002 0.00072 0.00007 0.00078 -3.13488 D88 -0.00583 -0.00001 -0.00036 -0.00006 -0.00042 -0.00624 D89 3.06550 0.00000 -0.00860 -0.00000 -0.00861 3.05690 D90 -0.07671 0.00000 -0.00880 0.00006 -0.00873 -0.08544 D91 -0.08449 -0.00002 -0.00961 0.00007 -0.00953 -0.09403 D92 3.05648 -0.00002 -0.00980 0.00014 -0.00966 3.04682 D93 -3.14143 0.00000 -0.00008 0.00004 -0.00004 -3.14147 D94 0.00063 -0.00000 0.00007 -0.00002 0.00004 0.00068 D95 -0.00036 0.00000 -0.00009 0.00009 0.00000 -0.00036 D96 -3.14149 0.00000 0.00006 0.00003 0.00008 -3.14140 D97 3.14134 -0.00000 0.00016 -0.00011 0.00006 3.14140 D98 -0.00072 0.00000 0.00001 -0.00004 -0.00003 -0.00075 D99 -0.00271 0.00000 0.00008 -0.00002 0.00006 -0.00265 D100 3.13841 0.00000 -0.00007 0.00005 -0.00002 3.13839 D101 3.13740 -0.00002 -0.00044 -0.00038 -0.00083 3.13657 D102 -0.00832 -0.00003 -0.00111 -0.00050 -0.00161 -0.00993 D103 -0.00358 -0.00002 -0.00025 -0.00045 -0.00070 -0.00428 D104 3.13388 -0.00003 -0.00092 -0.00057 -0.00149 3.13240 D105 -3.13761 0.00002 0.00046 0.00036 0.00081 -3.13680 D106 0.00232 0.00001 0.00042 0.00035 0.00076 0.00308 D107 0.00338 0.00002 0.00027 0.00042 0.00069 0.00407 D108 -3.13988 0.00001 0.00023 0.00041 0.00064 -3.13923 D109 0.00164 0.00000 0.00007 0.00015 0.00023 0.00187 D110 3.14079 0.00000 -0.00023 0.00009 -0.00014 3.14064 D111 -3.13590 0.00002 0.00073 0.00027 0.00100 -3.13490 D112 0.00325 0.00001 0.00043 0.00020 0.00063 0.00388 D113 -0.00124 -0.00001 -0.00011 -0.00010 -0.00021 -0.00144 D114 3.14010 -0.00001 -0.00021 -0.00013 -0.00034 3.13975 D115 -3.14116 -0.00000 -0.00007 -0.00009 -0.00016 -3.14131 D116 0.00017 -0.00000 -0.00017 -0.00012 -0.00029 -0.00012 D117 0.00058 0.00001 0.00009 0.00018 0.00027 0.00085 D118 3.14051 0.00001 -0.00005 0.00025 0.00020 3.14070 D119 -3.13857 0.00001 0.00039 0.00025 0.00064 -3.13793 D120 0.00136 0.00001 0.00025 0.00032 0.00057 0.00192 D121 -0.00078 -0.00001 -0.00007 -0.00021 -0.00028 -0.00106 D122 -3.14071 -0.00001 0.00007 -0.00028 -0.00021 -3.14092 D123 3.14107 -0.00001 0.00003 -0.00018 -0.00015 3.14093 D124 0.00115 -0.00000 0.00017 -0.00025 -0.00007 0.00107 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.039164 0.001800 NO RMS Displacement 0.005932 0.001200 NO Predicted change in Energy=-6.249583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754773 -1.742322 2.527457 2 9 0 -3.579974 -1.176678 1.734918 3 9 0 -7.060895 -1.177906 -1.411291 4 8 0 -0.921559 0.325201 -1.295094 5 7 0 -2.145355 2.071080 0.749336 6 7 0 1.561753 -1.009966 0.201678 7 7 0 -1.833661 2.816088 -0.346340 8 7 0 -3.457582 3.825377 0.847592 9 7 0 8.725632 0.889789 -1.621234 10 6 0 -1.589676 -0.196172 -0.156914 11 6 0 -0.887742 -1.553571 0.213540 12 6 0 -1.453695 0.813454 1.016273 13 6 0 -3.075505 -0.460401 -0.482548 14 6 0 -0.813322 -2.504452 -0.994450 15 6 0 0.484802 -1.378833 0.824242 16 6 0 -3.992551 -0.934266 0.456775 17 6 0 -3.577762 -0.241090 -1.769902 18 6 0 2.668571 -0.973072 1.030385 19 6 0 -5.326919 -1.183427 0.181282 20 6 0 -4.910517 -0.475181 -2.100840 21 6 0 -3.114925 2.691924 1.445051 22 6 0 2.417092 -1.341309 2.328770 23 6 0 -5.758263 -0.942851 -1.112272 24 6 0 3.973440 -0.569996 0.475752 25 6 0 -2.649855 3.853398 -0.243824 26 6 0 5.105668 -0.419346 1.295094 27 6 0 4.106638 -0.327634 -0.901482 28 6 0 6.328714 -0.045681 0.761748 29 6 0 5.325875 0.047165 -1.446641 30 6 0 6.448340 0.190584 -0.617513 31 6 0 7.706228 0.576958 -1.172196 32 1 0 -1.512959 -2.021006 0.975966 33 1 0 -0.396800 1.034073 1.167408 34 1 0 -1.865100 0.409060 1.938268 35 1 0 -0.179829 -2.088337 -1.776695 36 1 0 -1.807975 -2.684858 -1.405801 37 1 0 -0.395203 -3.463442 -0.681702 38 1 0 -1.099240 1.282308 -1.340558 39 1 0 -2.898177 0.115289 -2.531625 40 1 0 -5.996197 -1.549260 0.948343 41 1 0 -5.281499 -0.300989 -3.102479 42 1 0 -3.527993 2.295712 2.359609 43 1 0 3.098701 -1.409900 3.161282 44 1 0 -2.657055 4.647452 -0.974777 45 1 0 5.036649 -0.589837 2.361921 46 1 0 3.242056 -0.438146 -1.541629 47 1 0 7.191233 0.066951 1.406457 48 1 0 5.413223 0.228883 -2.510561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442758 0.000000 3 F 8.770232 4.692062 0.000000 4 O 4.657964 4.301602 6.321730 0.000000 5 N 5.110234 3.684757 6.275886 2.953889 0.000000 6 N 2.568426 5.368052 8.773821 3.192153 4.851332 7 N 5.978110 4.829433 6.664090 2.817194 1.361138 8 N 7.180888 5.081622 6.566526 4.824287 2.192978 9 N 9.363452 12.921377 15.922747 9.669200 11.188986 10 C 3.884953 2.915769 5.698378 1.419036 2.504096 11 C 2.843887 3.115245 6.394452 2.409751 3.873856 12 C 3.700405 2.999689 6.426451 2.421564 1.459888 13 C 5.037309 2.384260 4.154601 2.432465 2.964981 14 C 3.929832 4.106921 6.400442 2.847637 5.074504 15 C 1.762370 4.170444 7.872453 3.061563 4.338806 16 C 5.241923 1.364783 3.600523 3.753171 3.539750 17 C 6.284253 3.627546 3.624699 2.757089 3.707354 18 C 2.548645 6.291433 10.033257 4.470167 5.702607 19 C 6.542467 2.337873 2.354356 4.884960 4.586594 20 C 7.424438 4.120132 2.365043 4.147484 4.717315 21 C 5.984037 3.907220 6.221330 4.233276 1.345189 22 C 1.721509 6.028645 10.190534 5.201561 5.912270 23 C 7.503760 3.592508 1.357023 5.003507 5.059888 24 C 3.992951 7.681642 11.211023 5.281883 6.670066 25 C 7.112213 5.484724 6.792222 4.066983 2.101795 26 C 4.711611 8.729684 12.487001 6.602340 7.686183 27 C 4.999396 8.170403 11.211452 5.085655 6.896843 28 C 6.088115 10.020395 13.611968 7.545503 8.734454 29 C 6.315908 9.535945 12.447253 6.255454 8.045982 30 C 6.785549 10.390882 13.601555 7.402206 8.902592 31 C 8.209094 11.785792 14.872950 8.632334 10.147826 32 H 2.761774 2.358272 6.098311 3.318456 4.146860 33 H 3.299125 3.916897 7.480154 2.615681 2.075478 34 H 3.440832 2.344506 6.382342 3.369262 2.062622 35 H 4.418023 4.972277 6.950646 2.570461 5.248321 36 H 4.788169 3.908798 5.464805 3.139816 5.232340 37 H 3.818821 4.605661 7.084309 3.873902 5.978448 38 H 5.248551 4.653945 6.449728 0.974521 2.466611 39 H 6.510689 4.509702 4.500636 2.340959 3.893142 40 H 6.935882 2.568200 2.615217 5.856497 5.289182 41 H 8.379153 5.202157 2.606789 4.761075 5.504416 42 H 5.888631 3.528517 6.226324 4.902373 2.134274 43 H 2.450763 6.833272 11.143591 6.247587 6.740536 44 H 8.045833 6.489586 7.315679 4.668662 3.141990 45 H 4.437352 8.659313 12.685958 7.050624 7.827011 46 H 4.944180 7.604031 10.330297 4.240186 6.369375 47 H 6.779243 10.847737 14.581239 8.554676 9.571845 48 H 7.139217 10.043768 12.601233 6.451054 8.435207 6 7 8 9 10 6 N 0.000000 7 N 5.144691 0.000000 8 N 6.999391 2.254165 0.000000 9 N 7.632380 10.809007 12.772763 0.000000 10 C 3.274500 3.028056 4.546533 10.475166 0.000000 11 C 2.509118 4.505790 5.994930 10.087287 1.572411 12 C 3.616815 2.451863 3.621560 10.515749 1.553770 13 C 4.719571 3.506581 4.503682 11.932580 1.543873 14 C 3.050441 5.456123 7.102954 10.144228 2.575334 15 C 1.297488 4.933852 6.528916 8.890347 2.581630 16 C 5.560675 4.401245 4.805532 13.015278 2.587510 17 C 5.558139 3.796677 4.837548 12.356152 2.560514 18 C 1.383170 6.043442 7.783847 6.869448 4.488420 19 C 6.890886 5.336418 5.387625 14.318571 3.880211 20 C 6.890418 4.835056 5.412862 13.712685 3.858067 21 C 6.092724 2.205933 1.326306 12.363195 3.637826 22 C 2.316444 6.519898 7.962433 7.770329 4.852231 23 C 7.437312 5.488058 5.645370 14.608245 4.341355 24 C 2.466763 6.772283 8.641624 5.395522 5.611440 25 C 6.448908 1.323894 1.358085 11.835622 4.186950 26 C 3.755492 7.830493 9.568030 4.829383 6.854616 27 C 2.856392 6.743761 8.804782 4.830659 5.746273 28 C 4.895655 8.720203 10.524451 3.506981 7.972922 29 C 4.243005 7.754776 9.832981 3.506971 7.038995 30 C 5.098149 8.692430 10.652960 2.585034 8.060486 31 C 6.493106 9.833881 11.800950 1.157014 9.383088 32 H 3.328000 5.024820 6.162648 10.956593 2.149260 33 H 2.991097 2.744372 4.154762 9.540236 2.165706 34 H 4.095449 3.318766 3.923875 11.183235 2.198170 35 H 2.847798 5.369773 7.252762 9.391519 2.862105 36 H 4.091983 5.602099 7.083935 11.125709 2.793014 37 H 3.260305 6.450902 8.052565 10.150023 3.518128 38 H 3.835870 1.969853 4.100851 9.836715 1.956385 39 H 5.350526 3.633590 5.049434 11.685101 2.729182 40 H 7.613866 6.169212 5.944867 15.142124 4.740240 41 H 7.632183 5.403708 5.996385 14.135479 4.724077 42 H 6.441249 3.234767 2.151983 12.960519 4.037258 43 H 3.358781 7.381773 8.703225 7.734557 5.870641 44 H 7.154633 2.103998 2.153527 12.004312 5.026818 45 H 4.113157 8.132414 9.692228 5.627025 7.099837 46 H 2.487874 6.146678 8.292838 5.642637 5.032059 47 H 5.856815 9.595768 11.306430 3.492614 8.922876 48 H 4.870811 7.993422 10.144118 3.492814 7.400062 11 12 13 14 15 11 C 0.000000 12 C 2.562711 0.000000 13 C 2.542807 2.549399 0.000000 14 C 1.539139 3.932121 3.091547 0.000000 15 C 1.512405 2.932707 3.902179 2.501955 0.000000 16 C 3.175302 3.132626 1.395654 3.831323 4.514350 17 C 3.590662 3.658755 1.399157 3.655990 4.952622 18 C 3.694804 4.492767 5.962064 4.309136 2.230691 19 C 4.454699 4.436959 2.456074 4.847681 5.850443 20 C 4.764661 4.829760 2.446703 4.704152 6.203399 21 C 4.949868 2.544049 3.695178 6.184728 5.469415 22 C 3.929527 4.620459 6.232827 4.778311 2.449236 23 C 5.084558 5.113180 2.797588 5.186996 6.551033 24 C 4.966615 5.626712 7.114631 5.368118 3.598091 25 C 5.705220 3.501414 4.341316 6.660221 6.192179 26 C 6.194933 6.680029 8.372174 6.680129 4.742860 27 C 5.262131 5.991425 7.195576 5.380816 4.147389 28 C 7.392666 7.833824 9.495242 7.754899 5.994373 29 C 6.627789 7.253669 8.471734 6.663704 5.534109 30 C 7.586226 8.093170 9.547022 7.754807 6.332892 31 C 8.961905 9.420696 10.853456 9.061424 7.743376 32 H 1.091185 2.835365 2.646563 2.146101 2.103914 33 H 2.801212 1.090203 3.482997 4.167526 2.591737 34 H 2.789594 1.087595 2.842779 4.265632 3.155892 35 H 2.179025 4.224191 3.565100 1.089208 2.776689 36 H 2.179198 4.269676 2.721623 1.091372 3.454796 37 H 2.166025 4.721797 4.030129 1.091924 2.718064 38 H 3.240703 2.429015 2.771072 3.813278 3.778521 39 H 3.789838 3.893782 2.135786 3.684097 4.993875 40 H 5.161034 5.120679 3.429796 5.616853 6.484427 41 H 5.645356 5.732206 3.428682 5.409589 7.059116 42 H 5.137462 2.881727 3.984816 6.454512 5.653508 43 H 4.959995 5.501697 7.231864 5.811374 3.506449 44 H 6.557077 4.484630 5.148549 7.385761 7.030210 45 H 6.375166 6.775291 8.597372 7.010929 4.868910 46 H 4.623854 5.491762 6.405758 4.584225 3.752958 47 H 8.325802 8.685868 10.452385 8.743532 6.885164 48 H 7.092251 7.741760 8.754796 6.967034 6.164008 16 17 18 19 20 16 C 0.000000 17 C 2.368678 0.000000 18 C 6.685886 6.884335 0.000000 19 C 1.385105 2.784720 8.043201 0.000000 20 C 2.755870 1.393038 8.215536 2.425507 0.000000 21 C 3.859555 4.376381 6.859517 4.637712 5.082130 22 C 6.689811 7.344921 1.372824 8.037807 8.606130 23 C 2.362144 2.383177 8.695023 1.384636 1.383711 24 C 7.974337 7.884908 1.474032 9.325218 9.250541 25 C 5.021493 4.467075 7.294112 5.719876 5.224528 26 C 9.151258 9.210208 2.513191 10.519662 10.576363 27 C 8.234666 7.733798 2.493338 9.533979 9.097764 28 C 10.363933 10.226715 3.785350 11.725408 11.605998 29 C 9.561342 8.914165 3.773302 10.846497 10.270566 30 C 10.556116 10.101340 4.284428 11.882033 11.474630 31 C 11.907929 11.329381 5.712438 13.220960 12.694551 32 H 2.756617 3.869276 4.311185 3.984890 4.837324 33 H 4.160382 4.513573 3.666594 5.495073 5.773468 34 H 2.919827 4.135992 4.825838 4.196094 5.135254 35 H 4.566960 3.867598 4.151733 5.580778 5.008668 36 H 3.362459 3.039196 5.376307 4.141991 3.871888 37 H 4.542442 4.657941 4.303475 5.501367 5.597474 38 H 4.063847 2.940773 4.990441 5.125340 4.265282 39 H 3.351083 1.081232 6.697845 3.865917 2.140968 40 H 2.152778 3.866393 8.684292 1.081735 3.410259 41 H 3.838062 2.163810 8.985314 3.400565 1.082244 42 H 3.777479 4.846721 7.130862 4.481702 5.429993 43 H 7.604369 8.381995 2.217330 8.939953 9.628665 44 H 5.915106 5.037636 7.998329 6.516425 5.708545 45 H 9.234428 9.560422 2.743657 10.607124 10.903004 46 H 7.521921 6.826482 2.688920 8.772184 8.171814 47 H 11.268601 11.231892 4.655916 12.639962 12.611399 48 H 9.931092 9.033673 4.638546 11.162047 10.355828 21 22 23 24 25 21 C 0.000000 22 C 6.902980 0.000000 23 C 5.170950 8.878962 0.000000 24 C 7.862861 2.539846 9.867466 0.000000 25 C 2.101811 7.699167 5.781038 7.997014 0.000000 26 C 8.790941 3.024392 11.139770 1.405688 8.987366 27 C 8.171592 3.783732 9.886314 1.404726 7.972687 28 C 9.856151 4.408515 12.264253 2.429819 9.840157 29 C 9.306113 4.964132 11.133286 2.430137 8.918881 30 C 10.097867 5.222858 12.269093 2.810488 9.814938 31 C 11.332273 6.626573 13.550127 4.238507 10.901623 32 H 4.999804 4.211576 4.852397 5.697036 6.106475 33 H 3.195897 3.861242 6.152272 4.706424 3.875103 34 H 2.648922 4.642570 5.127395 6.098037 4.152207 35 H 6.468797 4.914966 5.733457 4.962712 6.614751 36 H 6.224568 5.796838 4.327299 6.437207 6.693858 37 H 7.057514 4.634155 5.941480 5.366262 7.668855 38 H 3.716130 5.719434 5.168167 5.697551 3.196519 39 H 4.743414 7.348279 3.363676 7.532134 4.389664 40 H 5.151319 8.528320 2.161129 10.028756 6.465909 41 H 5.859318 9.478873 2.144811 9.926228 5.688268 42 H 1.078900 6.969427 5.245603 8.248193 3.158381 43 H 7.640651 1.078133 9.845162 2.946638 8.505465 44 H 3.144727 8.516200 6.394364 8.560915 1.079290 45 H 8.835087 2.725416 11.345694 2.165281 9.252815 46 H 7.689526 4.059096 9.024679 2.149915 7.403801 47 H 10.635266 5.062241 13.230766 3.409708 10.672752 48 H 9.718166 5.904357 11.319465 3.410168 9.126249 26 27 28 29 30 26 C 0.000000 27 C 2.414833 0.000000 28 C 1.385614 2.789884 0.000000 29 C 2.789845 1.387160 2.427198 0.000000 30 C 2.415129 2.415111 1.404454 1.402837 0.000000 31 C 3.720625 3.721374 2.454661 2.453993 1.428019 32 H 6.817140 6.162158 8.089478 7.544270 8.415022 33 H 5.692617 5.139602 6.823707 6.368379 7.124140 34 H 7.049223 6.653462 8.290331 7.956048 8.700175 35 H 6.337026 4.715916 7.278548 5.914564 7.104210 36 H 7.760531 6.386978 8.824355 7.639204 8.778172 37 H 6.590435 5.490735 7.679564 6.755755 7.758229 38 H 6.952926 5.466797 7.833119 6.543618 7.660328 39 H 8.887697 7.205621 9.798354 8.295593 9.540801 40 H 11.164603 10.343186 12.417689 11.682201 12.662759 41 H 11.280333 9.642729 12.239056 10.741480 12.000243 42 H 9.112894 8.706563 10.256216 9.896185 10.621772 43 H 2.914064 4.323573 4.248746 5.321306 5.297256 44 H 9.543827 8.396690 10.285187 9.225642 10.143941 45 H 1.082566 3.403449 2.127462 3.872282 3.388060 46 H 3.394172 1.081436 3.871309 2.141693 3.395519 47 H 2.144404 3.872597 1.082716 3.408830 2.159544 48 H 3.872699 2.146162 3.409034 1.082855 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.816182 0.000000 33 H 8.446405 3.258216 0.000000 34 H 10.065461 2.637281 1.772222 0.000000 35 H 8.346203 3.059234 4.297006 4.783104 0.000000 36 H 10.060521 2.490089 4.737432 4.556137 1.773207 37 H 9.066344 2.465333 4.862804 4.901134 1.770963 38 H 8.835278 4.055777 2.616282 3.478477 3.520906 39 H 10.701149 4.334256 4.558935 4.597117 3.579847 40 H 14.027613 4.508073 6.170482 4.677706 6.445664 41 H 13.159705 5.813266 6.623791 6.130668 5.565911 42 H 11.901071 4.960734 3.580146 2.549940 6.894860 43 H 6.629928 5.139695 4.708191 5.426205 5.965957 44 H 11.135777 7.041497 4.770138 5.203556 7.221536 45 H 4.580179 6.845910 5.795371 6.986517 6.825341 46 H 4.593010 5.608378 4.769443 6.237827 3.806269 47 H 2.678578 8.961465 7.653151 9.078383 8.313259 48 H 2.677732 8.074024 6.923305 8.532205 6.098384 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.030504 4.842717 0.000000 39 H 3.208869 4.742828 2.452906 0.000000 40 H 4.936879 6.139404 6.102215 4.947588 0.000000 41 H 4.541686 6.303742 4.806505 2.485837 4.298621 42 H 6.476329 7.227158 4.540601 5.392131 4.781999 43 H 6.823432 5.585063 6.718426 8.408206 9.361286 44 H 7.393882 8.425466 3.726229 4.798168 7.297089 45 H 8.089111 6.857570 7.406917 9.349089 11.164336 46 H 5.528923 4.808487 4.674104 6.244105 9.632230 47 H 9.821761 8.624274 8.817887 10.830837 13.293996 48 H 7.864864 7.121503 6.700059 8.312203 12.054073 41 42 43 44 45 41 H 0.000000 42 H 6.296987 0.000000 43 H 10.521033 7.634613 0.000000 44 H 5.991819 4.172211 9.323477 0.000000 45 H 11.679353 9.037671 2.251028 9.887155 0.000000 46 H 8.666376 8.278116 4.804397 7.809235 4.298986 47 H 13.267816 10.989890 4.691409 11.119355 2.446735 48 H 10.724188 10.389210 6.341326 9.328010 4.955117 46 47 48 46 H 0.000000 47 H 4.954022 0.000000 48 H 2.469356 4.304715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699947 0.0614392 0.0587125 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4878042444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.66D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= 0.000061 -0.000321 -0.000225 Rot= 1.000000 -0.000141 -0.000009 0.000035 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1482 772. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3224 2918. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82532993 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017998 0.000003341 -0.000018109 2 9 0.000005274 0.000008161 -0.000028140 3 9 -0.000037145 -0.000003988 -0.000001769 4 8 0.000064400 0.000010272 -0.000008978 5 7 -0.000037294 0.000021049 0.000095751 6 7 0.000031891 -0.000025091 -0.000006845 7 7 0.000065384 0.000046206 -0.000036067 8 7 -0.000011765 0.000040784 -0.000002985 9 7 0.000060103 0.000023704 -0.000035718 10 6 -0.000034332 -0.000042474 0.000039852 11 6 -0.000020078 0.000002391 -0.000015456 12 6 -0.000014571 0.000008923 -0.000033991 13 6 0.000003527 -0.000013476 -0.000028638 14 6 0.000008814 -0.000012353 -0.000012393 15 6 -0.000093534 0.000020831 0.000064224 16 6 -0.000014867 -0.000011451 0.000030927 17 6 0.000004062 0.000013483 -0.000007685 18 6 0.000046546 0.000010473 0.000010897 19 6 0.000011804 0.000005661 0.000006439 20 6 0.000001007 -0.000001589 0.000008694 21 6 -0.000001964 -0.000056672 0.000027647 22 6 -0.000027298 0.000016403 -0.000004833 23 6 0.000015926 -0.000006063 -0.000001295 24 6 -0.000017845 -0.000017504 0.000004222 25 6 -0.000006890 -0.000046069 -0.000025148 26 6 0.000004901 -0.000019986 -0.000030393 27 6 0.000002421 0.000020808 -0.000012524 28 6 -0.000006837 -0.000012795 0.000046911 29 6 0.000027986 0.000009726 -0.000007885 30 6 0.000019367 0.000020150 -0.000068930 31 6 -0.000085491 -0.000048908 0.000068877 32 1 0.000001792 -0.000007423 -0.000002531 33 1 0.000010796 -0.000003469 -0.000005804 34 1 0.000019628 0.000005812 0.000000349 35 1 -0.000009151 -0.000006841 -0.000000466 36 1 0.000005052 -0.000002592 0.000000851 37 1 0.000003226 0.000000723 0.000000942 38 1 -0.000017394 0.000031092 -0.000026177 39 1 -0.000002315 -0.000000325 0.000012572 40 1 -0.000009824 -0.000001564 -0.000005874 41 1 -0.000004496 -0.000000385 0.000001543 42 1 0.000005760 -0.000002172 0.000009233 43 1 -0.000029096 -0.000033450 0.000022172 44 1 0.000009358 -0.000005899 -0.000003577 45 1 0.000038539 0.000053011 -0.000034112 46 1 0.000007375 0.000010593 0.000010026 47 1 -0.000003400 0.000000298 -0.000003282 48 1 -0.000007348 -0.000001356 0.000007474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095751 RMS 0.000027166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113415 RMS 0.000021760 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -6.45D-07 DEPred=-6.25D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.94D-02 DXMaxT set to 1.96D-01 ITU= 0 0 1 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 1 ITU= -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00200 0.00279 0.00445 0.00516 Eigenvalues --- 0.00700 0.00858 0.01179 0.01404 0.01490 Eigenvalues --- 0.01655 0.01757 0.01872 0.01956 0.02044 Eigenvalues --- 0.02074 0.02110 0.02125 0.02133 0.02160 Eigenvalues --- 0.02161 0.02166 0.02179 0.02189 0.02219 Eigenvalues --- 0.02237 0.02278 0.02283 0.02307 0.02379 Eigenvalues --- 0.02470 0.02488 0.02690 0.02822 0.04012 Eigenvalues --- 0.04702 0.04903 0.05065 0.05427 0.05470 Eigenvalues --- 0.05627 0.05873 0.05964 0.06128 0.06381 Eigenvalues --- 0.07650 0.08202 0.08555 0.09386 0.12450 Eigenvalues --- 0.12933 0.14779 0.15035 0.15572 0.15770 Eigenvalues --- 0.15935 0.15986 0.15994 0.16001 0.16016 Eigenvalues --- 0.16038 0.16047 0.16163 0.17042 0.17716 Eigenvalues --- 0.18036 0.18935 0.19601 0.20204 0.21837 Eigenvalues --- 0.21949 0.22359 0.22554 0.23159 0.23862 Eigenvalues --- 0.23945 0.24499 0.24780 0.24810 0.25004 Eigenvalues --- 0.25102 0.25330 0.25456 0.26234 0.26870 Eigenvalues --- 0.27778 0.28385 0.28992 0.30340 0.31398 Eigenvalues --- 0.31839 0.32160 0.32518 0.34329 0.34585 Eigenvalues --- 0.34653 0.34897 0.34960 0.35262 0.35425 Eigenvalues --- 0.35624 0.35641 0.35674 0.35745 0.35789 Eigenvalues --- 0.35866 0.36050 0.36187 0.36278 0.36469 Eigenvalues --- 0.38259 0.40046 0.41038 0.41194 0.42351 Eigenvalues --- 0.42632 0.43672 0.44085 0.44661 0.44794 Eigenvalues --- 0.45467 0.45933 0.46914 0.47030 0.47537 Eigenvalues --- 0.47937 0.48690 0.48953 0.49429 0.50755 Eigenvalues --- 0.51186 0.51836 0.53899 0.57336 0.59442 Eigenvalues --- 0.62042 0.70171 1.30739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.71030431D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42990 -0.13044 -0.26549 -0.54858 0.18351 RFO-DIIS coefs: -0.00106 0.17752 -0.12145 0.23796 0.03813 Iteration 1 RMS(Cart)= 0.00239912 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33040 -0.00003 0.00006 -0.00008 -0.00002 3.33038 R2 3.25318 0.00001 0.00006 -0.00003 0.00003 3.25321 R3 2.57907 -0.00003 0.00002 -0.00005 -0.00002 2.57904 R4 2.56440 0.00004 -0.00002 0.00002 0.00000 2.56441 R5 2.68159 0.00007 -0.00006 0.00012 0.00006 2.68165 R6 1.84158 0.00003 -0.00005 0.00004 -0.00001 1.84157 R7 2.57218 0.00004 0.00006 -0.00001 0.00005 2.57223 R8 2.75879 -0.00002 -0.00009 0.00002 -0.00007 2.75871 R9 2.54204 -0.00002 0.00003 -0.00006 -0.00004 2.54200 R10 2.45190 0.00005 0.00002 -0.00000 0.00002 2.45191 R11 2.61381 0.00002 -0.00005 0.00004 -0.00001 2.61380 R12 2.50180 -0.00003 0.00002 -0.00005 -0.00003 2.50177 R13 2.50636 0.00004 0.00002 -0.00001 0.00001 2.50637 R14 2.56641 0.00003 -0.00000 0.00001 0.00001 2.56642 R15 2.18644 0.00007 0.00001 0.00001 0.00002 2.18646 R16 2.97143 -0.00002 -0.00005 -0.00002 -0.00008 2.97135 R17 2.93620 0.00002 -0.00006 0.00008 0.00002 2.93622 R18 2.91750 0.00003 -0.00004 0.00006 0.00002 2.91752 R19 2.90855 0.00002 -0.00000 0.00002 0.00002 2.90857 R20 2.85803 0.00000 0.00001 -0.00000 0.00001 2.85804 R21 2.06204 0.00000 0.00001 -0.00001 0.00000 2.06204 R22 2.06018 0.00001 -0.00001 0.00001 0.00000 2.06019 R23 2.05526 -0.00001 0.00001 -0.00002 -0.00001 2.05525 R24 2.63740 0.00001 -0.00004 0.00002 -0.00002 2.63738 R25 2.64402 -0.00000 0.00001 -0.00000 0.00001 2.64403 R26 2.05830 -0.00001 0.00001 -0.00001 0.00001 2.05831 R27 2.06239 -0.00000 -0.00002 0.00000 -0.00002 2.06238 R28 2.06344 0.00000 -0.00001 0.00000 -0.00001 2.06343 R29 2.61747 0.00001 -0.00001 0.00000 -0.00000 2.61747 R30 2.63246 0.00002 -0.00003 0.00002 -0.00001 2.63245 R31 2.04323 -0.00001 0.00001 -0.00002 -0.00002 2.04322 R32 2.59426 0.00005 -0.00001 0.00004 0.00003 2.59429 R33 2.78552 0.00006 0.00001 0.00003 0.00003 2.78555 R34 2.61658 0.00000 0.00003 -0.00003 -0.00000 2.61658 R35 2.04418 0.00000 -0.00000 0.00000 0.00000 2.04418 R36 2.61483 0.00001 0.00002 -0.00001 0.00001 2.61484 R37 2.04514 0.00000 0.00001 -0.00000 0.00000 2.04515 R38 2.03882 0.00001 -0.00001 0.00001 -0.00000 2.03882 R39 2.03738 0.00000 0.00003 -0.00001 0.00002 2.03739 R40 2.65637 0.00001 -0.00003 0.00001 -0.00002 2.65634 R41 2.65455 0.00003 0.00000 0.00003 0.00003 2.65458 R42 2.03956 -0.00000 0.00000 -0.00000 -0.00000 2.03956 R43 2.61843 -0.00002 0.00002 -0.00003 -0.00001 2.61842 R44 2.04575 -0.00004 -0.00003 -0.00003 -0.00006 2.04569 R45 2.62135 0.00002 -0.00001 0.00001 0.00001 2.62136 R46 2.04362 -0.00001 0.00001 -0.00002 -0.00001 2.04361 R47 2.65403 0.00001 -0.00002 0.00003 0.00001 2.65405 R48 2.04604 -0.00000 0.00001 -0.00001 -0.00001 2.04603 R49 2.65098 -0.00002 0.00003 -0.00002 0.00001 2.65099 R50 2.04630 -0.00001 0.00000 -0.00002 -0.00002 2.04628 R51 2.69857 -0.00004 0.00000 -0.00007 -0.00007 2.69850 A1 1.55913 0.00002 -0.00003 0.00006 0.00003 1.55916 A2 1.88854 0.00003 -0.00001 0.00002 0.00001 1.88855 A3 2.10622 -0.00006 -0.00010 -0.00008 -0.00018 2.10604 A4 1.90579 0.00003 -0.00006 0.00010 0.00004 1.90582 A5 2.27117 0.00003 0.00016 -0.00002 0.00015 2.27131 A6 1.96524 0.00005 -0.00006 0.00011 0.00005 1.96529 A7 1.79810 -0.00002 0.00003 -0.00005 -0.00002 1.79807 A8 1.79876 0.00000 -0.00002 0.00005 0.00003 1.79879 A9 1.87126 0.00002 0.00001 -0.00001 0.00000 1.87126 A10 1.90252 -0.00001 0.00004 -0.00008 -0.00004 1.90247 A11 1.92499 -0.00000 -0.00010 0.00009 -0.00001 1.92498 A12 1.92195 -0.00005 -0.00007 -0.00013 -0.00020 1.92175 A13 1.90876 0.00001 0.00006 0.00002 0.00007 1.90884 A14 1.93338 0.00003 0.00006 0.00010 0.00016 1.93354 A15 1.94981 0.00004 0.00001 0.00011 0.00012 1.94993 A16 1.98288 -0.00005 0.00003 -0.00016 -0.00014 1.98274 A17 1.85317 0.00000 -0.00007 0.00006 -0.00001 1.85315 A18 1.92241 0.00001 -0.00007 0.00004 -0.00003 1.92238 A19 1.88750 -0.00002 0.00004 -0.00005 -0.00000 1.88750 A20 1.86224 0.00001 0.00007 0.00000 0.00007 1.86231 A21 1.96085 0.00004 -0.00009 0.00018 0.00008 1.96094 A22 1.88633 -0.00001 -0.00003 -0.00004 -0.00007 1.88625 A23 1.87140 -0.00001 0.00013 -0.00004 0.00010 1.87150 A24 1.89759 -0.00002 -0.00011 -0.00001 -0.00012 1.89747 A25 1.94484 -0.00001 0.00009 -0.00003 0.00006 1.94489 A26 1.90121 0.00000 0.00001 -0.00006 -0.00005 1.90116 A27 2.15139 -0.00001 0.00003 -0.00004 -0.00002 2.15138 A28 2.10914 0.00002 -0.00006 0.00008 0.00002 2.10916 A29 2.02262 -0.00001 0.00003 -0.00004 -0.00000 2.02262 A30 1.93452 0.00001 -0.00002 0.00008 0.00006 1.93459 A31 1.93251 0.00000 -0.00001 -0.00001 -0.00002 1.93249 A32 1.91379 -0.00001 -0.00004 -0.00001 -0.00005 1.91374 A33 1.89919 -0.00001 0.00003 -0.00003 0.00000 1.89920 A34 1.89496 -0.00000 0.00002 -0.00002 -0.00001 1.89495 A35 1.88784 -0.00000 0.00002 -0.00001 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D42 -3.09334 -0.00001 0.00020 -0.00006 0.00014 -3.09320 D43 1.10280 -0.00001 0.00037 -0.00011 0.00026 1.10306 D44 -0.99282 0.00000 0.00037 -0.00000 0.00037 -0.99245 D45 -0.97962 -0.00001 0.00026 -0.00005 0.00021 -0.97940 D46 -3.06666 -0.00001 0.00043 -0.00010 0.00033 -3.06633 D47 1.12091 0.00000 0.00044 0.00000 0.00044 1.12135 D48 -3.10453 -0.00000 0.00013 -0.00016 -0.00003 -3.10456 D49 0.04664 -0.00000 0.00018 -0.00030 -0.00012 0.04652 D50 1.12487 -0.00002 0.00014 -0.00022 -0.00008 1.12479 D51 -2.00714 -0.00002 0.00019 -0.00035 -0.00017 -2.00731 D52 -0.99663 0.00001 0.00015 -0.00014 0.00001 -0.99661 D53 2.15454 0.00001 0.00020 -0.00028 -0.00007 2.15447 D54 1.12931 -0.00002 -0.00045 -0.00013 -0.00058 1.12873 D55 -0.98018 -0.00002 -0.00047 -0.00014 -0.00061 -0.98079 D56 -3.06199 -0.00002 -0.00047 -0.00011 -0.00058 -3.06257 D57 -1.09165 0.00001 -0.00044 -0.00003 -0.00047 -1.09213 D58 3.08205 0.00001 -0.00046 -0.00004 -0.00050 3.08154 D59 1.00024 0.00001 -0.00046 -0.00001 -0.00047 0.99977 D60 -3.12063 0.00000 -0.00051 -0.00002 -0.00053 -3.12116 D61 1.05307 0.00000 -0.00053 -0.00003 -0.00056 1.05250 D62 -1.02874 0.00000 -0.00053 -0.00001 -0.00053 -1.02927 D63 1.92157 -0.00001 -0.00059 0.00012 -0.00047 1.92110 D64 -1.26082 -0.00002 -0.00046 -0.00010 -0.00056 -1.26137 D65 -2.15917 0.00001 -0.00061 0.00018 -0.00043 -2.15960 D66 0.94163 0.00000 -0.00048 -0.00004 -0.00052 0.94111 D67 -0.11443 0.00000 -0.00055 0.00014 -0.00042 -0.11485 D68 2.98637 -0.00001 -0.00043 -0.00008 -0.00051 2.98586 D69 0.00627 -0.00000 0.00005 -0.00002 0.00003 0.00630 D70 -3.13565 -0.00000 0.00008 -0.00007 0.00001 -3.13564 D71 3.13873 0.00000 0.00000 0.00011 0.00011 3.13884 D72 -0.00320 0.00000 0.00003 0.00007 0.00010 -0.00310 D73 3.13576 -0.00000 -0.00004 0.00004 0.00000 3.13577 D74 0.00318 -0.00000 -0.00002 0.00004 0.00001 0.00319 D75 0.00307 -0.00000 0.00001 -0.00009 -0.00008 0.00299 D76 -3.12951 -0.00000 0.00002 -0.00009 -0.00007 -3.12958 D77 -3.14051 0.00000 -0.00001 -0.00004 -0.00005 -3.14056 D78 0.00157 0.00000 -0.00002 -0.00003 -0.00005 0.00152 D79 0.00141 0.00000 -0.00003 -0.00000 -0.00004 0.00137 D80 -3.13970 -0.00000 -0.00004 0.00001 -0.00003 -3.13973 D81 -0.00124 0.00000 -0.00004 0.00004 0.00001 -0.00123 D82 -3.14034 -0.00000 0.00001 0.00001 0.00001 -3.14033 D83 3.13127 0.00000 -0.00005 0.00005 -0.00001 3.13126 D84 -0.00784 0.00000 -0.00001 0.00001 0.00000 -0.00784 D85 -0.00221 -0.00000 -0.00004 -0.00013 -0.00017 -0.00239 D86 3.12642 -0.00002 -0.00045 -0.00031 -0.00075 3.12567 D87 -3.13488 0.00001 0.00019 0.00012 0.00032 -3.13456 D88 -0.00624 -0.00001 -0.00021 -0.00005 -0.00026 -0.00651 D89 3.05690 0.00000 -0.00298 0.00024 -0.00274 3.05416 D90 -0.08544 0.00000 -0.00311 0.00023 -0.00288 -0.08832 D91 -0.09403 -0.00001 -0.00322 -0.00003 -0.00325 -0.09728 D92 3.04682 -0.00001 -0.00336 -0.00003 -0.00339 3.04343 D93 -3.14147 0.00000 -0.00003 0.00004 0.00002 -3.14145 D94 0.00068 -0.00000 0.00000 -0.00005 -0.00005 0.00063 D95 -0.00036 0.00000 -0.00002 0.00003 0.00001 -0.00035 D96 -3.14140 -0.00000 0.00001 -0.00006 -0.00005 -3.14145 D97 3.14140 -0.00000 0.00006 -0.00006 -0.00000 3.14140 D98 -0.00075 0.00000 0.00003 0.00003 0.00006 -0.00069 D99 -0.00265 -0.00000 0.00002 -0.00003 -0.00001 -0.00266 D100 3.13839 0.00000 -0.00001 0.00006 0.00005 3.13844 D101 3.13657 -0.00001 -0.00037 -0.00031 -0.00068 3.13589 D102 -0.00993 -0.00002 -0.00068 -0.00049 -0.00117 -0.01110 D103 -0.00428 -0.00001 -0.00024 -0.00030 -0.00054 -0.00483 D104 3.13240 -0.00002 -0.00055 -0.00049 -0.00103 3.13136 D105 -3.13680 0.00001 0.00040 0.00028 0.00067 -3.13613 D106 0.00308 0.00001 0.00037 0.00021 0.00058 0.00366 D107 0.00407 0.00001 0.00027 0.00027 0.00054 0.00461 D108 -3.13923 0.00001 0.00024 0.00020 0.00044 -3.13879 D109 0.00187 0.00000 0.00002 0.00011 0.00013 0.00200 D110 3.14064 0.00000 -0.00005 0.00006 0.00001 3.14065 D111 -3.13490 0.00001 0.00033 0.00028 0.00061 -3.13429 D112 0.00388 0.00001 0.00025 0.00024 0.00049 0.00436 D113 -0.00144 -0.00000 -0.00008 -0.00004 -0.00012 -0.00156 D114 3.13975 -0.00001 -0.00018 -0.00006 -0.00024 3.13952 D115 -3.14131 0.00000 -0.00005 0.00003 -0.00003 -3.14134 D116 -0.00012 -0.00000 -0.00015 0.00000 -0.00014 -0.00026 D117 0.00085 0.00001 0.00017 0.00013 0.00030 0.00115 D118 3.14070 0.00001 0.00016 0.00013 0.00030 3.14100 D119 -3.13793 0.00001 0.00025 0.00017 0.00042 -3.13751 D120 0.00192 0.00001 0.00024 0.00018 0.00042 0.00235 D121 -0.00106 -0.00001 -0.00014 -0.00016 -0.00030 -0.00136 D122 -3.14092 -0.00001 -0.00014 -0.00017 -0.00030 -3.14122 D123 3.14093 -0.00001 -0.00005 -0.00014 -0.00019 3.14074 D124 0.00107 -0.00000 -0.00004 -0.00015 -0.00019 0.00089 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015834 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-2.435655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754881 -1.741291 2.527687 2 9 0 -3.580483 -1.177668 1.734025 3 9 0 -7.060333 -1.177842 -1.413389 4 8 0 -0.921269 0.326318 -1.294166 5 7 0 -2.146014 2.070803 0.751175 6 7 0 1.561784 -1.009414 0.201767 7 7 0 -1.833903 2.816677 -0.343827 8 7 0 -3.459313 3.824244 0.849513 9 7 0 8.726450 0.885537 -1.623023 10 6 0 -1.589733 -0.195790 -0.156486 11 6 0 -0.887632 -1.553158 0.213588 12 6 0 -1.454131 0.813178 1.017326 13 6 0 -3.075400 -0.460114 -0.482832 14 6 0 -0.812845 -2.503769 -0.994602 15 6 0 0.484836 -1.378189 0.824410 16 6 0 -3.992689 -0.934675 0.455887 17 6 0 -3.577260 -0.240079 -1.770223 18 6 0 2.668595 -0.972110 1.030452 19 6 0 -5.326909 -1.183952 0.179785 20 6 0 -4.909853 -0.474236 -2.101756 21 6 0 -3.116412 2.690653 1.446586 22 6 0 2.417184 -1.340191 2.328913 23 6 0 -5.757849 -0.942711 -1.113779 24 6 0 3.973453 -0.569357 0.475510 25 6 0 -2.650775 3.853429 -0.241280 26 6 0 5.104954 -0.415124 1.295172 27 6 0 4.107435 -0.331107 -0.902383 28 6 0 6.328195 -0.042587 0.761496 29 6 0 5.326867 0.042531 -1.447910 30 6 0 6.448714 0.189051 -0.618479 31 6 0 7.706894 0.573880 -1.173484 32 1 0 -1.512831 -2.020906 0.975837 33 1 0 -0.397283 1.033980 1.168533 34 1 0 -1.865321 0.408101 1.939113 35 1 0 -0.179796 -2.087148 -1.776941 36 1 0 -1.807470 -2.684761 -1.405743 37 1 0 -0.394033 -3.462525 -0.682074 38 1 0 -1.099195 1.283393 -1.339262 39 1 0 -2.897475 0.116918 -2.531466 40 1 0 -5.996406 -1.550370 0.946377 41 1 0 -5.280544 -0.299497 -3.103409 42 1 0 -3.529892 2.293645 2.360610 43 1 0 3.098876 -1.409100 3.161342 44 1 0 -2.657871 4.647919 -0.971760 45 1 0 5.035106 -0.581458 2.362568 46 1 0 3.243329 -0.443988 -1.542752 47 1 0 7.190137 0.072834 1.406479 48 1 0 5.414834 0.220841 -2.512347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443304 0.000000 3 F 8.770811 4.692076 0.000000 4 O 4.657365 4.301550 6.321774 0.000000 5 N 5.109133 3.684598 6.276111 2.954090 0.000000 6 N 2.568392 5.368336 8.773711 3.191794 4.851532 7 N 5.976827 4.829369 6.664512 2.817434 1.361165 8 N 7.179894 5.080962 6.565740 4.824159 2.192939 9 N 9.363467 12.922352 15.922437 9.669506 11.191610 10 C 3.884659 2.915682 5.698394 1.419069 2.504145 11 C 2.843993 3.115152 6.394541 2.409748 3.873709 12 C 3.699492 2.999750 6.426666 2.421563 1.459849 13 C 5.037429 2.384209 4.154607 2.432492 2.965143 14 C 3.930096 4.106552 6.400358 2.847962 5.074622 15 C 1.762361 4.170662 7.872576 3.061183 4.338466 16 C 5.242367 1.364771 3.600522 3.753187 3.539817 17 C 6.284355 3.627512 3.624710 2.757123 3.707572 18 C 2.548657 6.291919 10.033281 4.469552 5.702437 19 C 6.543045 2.337885 2.354358 4.884988 4.586722 20 C 7.424714 4.120105 2.365053 4.147516 4.717547 21 C 5.983127 3.906647 6.220870 4.233256 1.345170 22 C 1.721524 6.029288 10.190903 5.200886 5.911591 23 C 7.504243 3.592509 1.357025 5.003547 5.060107 24 C 3.993002 7.682177 11.210827 5.281315 6.670406 25 C 7.111017 5.484353 6.792035 4.066973 2.101787 26 C 4.711787 8.729884 12.486482 6.600740 7.684549 27 C 4.999361 8.171376 11.211473 5.086606 6.899931 28 C 6.088255 10.020784 13.611452 7.544307 8.733770 29 C 6.315889 9.537006 12.447218 6.256467 8.049461 30 C 6.785596 10.391679 13.601273 7.402165 8.904285 31 C 8.209090 11.786704 14.872696 8.632557 10.150117 32 H 2.762054 2.358194 6.098683 3.318482 4.146502 33 H 3.298016 3.917133 7.480289 2.615384 2.075391 34 H 3.439733 2.344889 6.382995 3.369275 2.062659 35 H 4.418491 4.971792 6.949878 2.570540 5.248423 36 H 4.788282 3.908074 5.464745 3.140764 5.232810 37 H 3.819060 4.605601 7.084783 3.874012 5.978408 38 H 5.247818 4.653891 6.449677 0.974517 2.466936 39 H 6.510581 4.509642 4.500654 2.340972 3.893340 40 H 6.936633 2.568265 2.615189 5.856536 5.289283 41 H 8.379402 5.202131 2.606781 4.761122 5.504673 42 H 5.887945 3.527773 6.225617 4.902313 2.134257 43 H 2.450751 6.834078 11.144109 6.246983 6.739993 44 H 8.044564 6.489219 7.315477 4.668615 3.141979 45 H 4.437657 8.659036 12.685156 7.047990 7.823015 46 H 4.944071 7.605259 10.330573 4.242528 6.374268 47 H 6.779429 10.847916 14.580526 8.552932 9.570006 48 H 7.139122 10.045060 12.601342 6.453007 8.440342 6 7 8 9 10 6 N 0.000000 7 N 5.144642 0.000000 8 N 6.999661 2.254154 0.000000 9 N 7.632374 10.811415 12.776629 0.000000 10 C 3.274507 3.028146 4.546211 10.475860 0.000000 11 C 2.509071 4.505729 5.994531 10.087167 1.572371 12 C 3.617005 2.451728 3.621523 10.517648 1.553782 13 C 4.719522 3.506850 4.503138 11.932916 1.543883 14 C 3.050124 5.456484 7.102697 10.143000 2.575415 15 C 1.297497 4.933379 6.528572 8.890365 2.581485 16 C 5.560786 4.401424 4.804866 13.015819 2.587499 17 C 5.557913 3.797059 4.836905 12.355969 2.560541 18 C 1.383163 6.042850 7.783895 6.869453 4.488303 19 C 6.890939 5.336693 5.386881 14.318862 3.880209 20 C 6.890190 4.835483 5.412115 13.712291 3.858083 21 C 6.093078 2.205967 1.326313 12.366662 3.637601 22 C 2.316435 6.518805 7.961986 7.770360 4.852036 23 C 7.437214 5.488459 5.644612 14.608106 4.341370 24 C 2.466725 6.772143 8.642315 5.395511 5.611418 25 C 6.448969 1.323877 1.358093 11.838870 4.186786 26 C 3.755365 7.828064 9.566479 4.829370 6.853777 27 C 2.856498 6.746853 8.808618 4.830616 5.747382 28 C 4.895582 8.718771 10.524041 3.506989 7.972437 29 C 4.243097 7.758319 9.837503 3.506919 7.040166 30 C 5.098157 8.693768 10.655451 2.585011 8.060904 31 C 6.493112 9.835917 11.804303 1.157026 9.383707 32 H 3.327996 5.024620 6.162023 10.956476 2.149214 33 H 2.991328 2.743924 4.154922 9.542396 2.165629 34 H 4.095458 3.318740 3.924037 11.184917 2.198220 35 H 2.847788 5.370045 7.252452 9.390514 2.861998 36 H 4.091790 5.603051 7.083919 11.124644 2.793390 37 H 3.259471 6.451047 8.052248 10.147623 3.518167 38 H 3.835694 1.970189 4.100831 9.837790 1.956416 39 H 5.350157 3.633958 5.048856 11.684677 2.729194 40 H 7.614021 6.169453 5.944131 15.142587 4.740249 41 H 7.631883 5.404181 5.995642 14.134770 4.724108 42 H 6.441736 3.234798 2.152006 12.964182 4.036988 43 H 3.358792 7.380766 8.703004 7.734668 5.870534 44 H 7.154585 2.103966 2.153553 12.007598 5.026640 45 H 4.112928 8.127434 9.687864 5.626991 7.098090 46 H 2.488101 6.152044 8.298563 5.642579 5.034067 47 H 5.856700 9.592994 11.304604 3.492653 8.921947 48 H 4.870928 7.999065 10.150720 3.492781 7.401867 11 12 13 14 15 11 C 0.000000 12 C 2.562511 0.000000 13 C 2.542849 2.549560 0.000000 14 C 1.539148 3.932078 3.091536 0.000000 15 C 1.512410 2.932388 3.902182 2.501941 0.000000 16 C 3.175313 3.132807 1.395643 3.831108 4.514504 17 C 3.590791 3.658887 1.399162 3.656211 4.952579 18 C 3.694812 4.492695 5.962018 4.308973 2.230731 19 C 4.454732 4.437162 2.456073 4.847461 5.850611 20 C 4.764783 4.829919 2.446698 4.704282 6.203406 21 C 4.949513 2.544082 3.694816 6.184484 5.469147 22 C 3.929601 4.619994 6.232891 4.778362 2.449274 23 C 5.084641 5.113389 2.797593 5.186924 6.551132 24 C 4.966549 5.627045 7.114541 5.367665 3.598110 25 C 5.704977 3.501310 4.341118 6.660289 6.191735 26 C 6.194839 6.678886 8.371470 6.680257 4.742848 27 C 5.262080 5.993804 7.196234 5.379416 4.147460 28 C 7.392576 7.833415 9.494750 7.754724 5.994384 29 C 6.627729 7.256254 8.472434 6.662222 5.534181 30 C 7.586145 8.094465 9.547176 7.753901 6.332931 31 C 8.961815 9.422383 10.853756 9.060346 7.743403 32 H 1.091186 2.834996 2.646774 2.146105 2.103969 33 H 2.801008 1.090204 3.483050 4.167435 2.591354 34 H 2.789239 1.087592 2.843221 4.265369 3.155413 35 H 2.179078 4.224187 3.564616 1.089210 2.776939 36 H 2.179188 4.269858 2.721850 1.091364 3.454762 37 H 2.165994 4.721589 4.030372 1.091920 2.717786 38 H 3.240697 2.429112 2.771042 3.813579 3.778181 39 H 3.789979 3.893834 2.135772 3.684513 4.993724 40 H 5.161063 5.120904 3.429807 5.616554 6.484676 41 H 5.645513 5.732359 3.428685 5.409827 7.059104 42 H 5.137035 2.881835 3.984333 6.454066 5.653345 43 H 4.960066 5.501382 7.232031 5.811345 3.506481 44 H 6.556840 4.484494 5.148338 7.385885 7.029710 45 H 6.375040 6.772362 8.596007 7.011733 4.868847 46 H 4.623832 5.495507 6.407030 4.582108 3.753062 47 H 8.325694 8.684637 10.451544 8.743671 6.885153 48 H 7.092169 7.745459 8.755953 6.964986 6.164068 16 17 18 19 20 16 C 0.000000 17 C 2.368672 0.000000 18 C 6.686123 6.884066 0.000000 19 C 1.385104 2.784726 8.043420 0.000000 20 C 2.755854 1.393035 8.215320 2.425502 0.000000 21 C 3.859060 4.376007 6.859688 4.637202 5.081701 22 C 6.690228 7.344830 1.372841 8.038292 8.606171 23 C 2.362140 2.383187 8.695031 1.384635 1.383714 24 C 7.974539 7.884479 1.474050 9.325337 9.250107 25 C 5.021226 4.466862 7.293753 5.719633 5.224318 26 C 9.151035 9.209133 2.513196 10.519455 10.575394 27 C 8.235363 7.734078 2.493390 9.534426 9.097827 28 C 10.363873 10.225784 3.785369 11.725295 11.605096 29 C 9.562087 8.914440 3.773352 10.846963 10.270590 30 C 10.556511 10.101031 4.284456 11.882241 11.474193 31 C 11.908435 11.329200 5.712431 13.221245 12.694193 32 H 2.756800 3.869633 4.311297 3.985145 4.837719 33 H 4.160578 4.513510 3.666480 5.495276 5.773456 34 H 2.920394 4.136429 4.825666 4.196720 5.135788 35 H 4.566385 3.867102 4.151879 5.580082 5.008037 36 H 3.362090 3.039979 5.376186 4.141591 3.872419 37 H 4.542610 4.658451 4.302860 5.501632 5.598035 38 H 4.063827 2.940663 4.989898 5.125315 4.265181 39 H 3.351062 1.081224 6.697341 3.865914 2.140976 40 H 2.152799 3.866399 8.684682 1.081736 3.410246 41 H 3.838048 2.163814 8.984990 3.400555 1.082245 42 H 3.776797 4.846213 7.131320 4.480954 5.429380 43 H 7.604924 8.381989 2.217385 8.940594 9.628806 44 H 5.914835 5.037395 7.997802 6.516176 5.708309 45 H 9.233704 9.558732 2.743632 10.606550 10.901555 46 H 7.522984 6.827427 2.688979 8.772893 8.172379 47 H 11.268287 11.230592 4.655925 12.639649 12.610184 48 H 9.932126 9.034432 4.638575 11.162709 10.356200 21 22 23 24 25 21 C 0.000000 22 C 6.902673 0.000000 23 C 5.170493 8.879262 0.000000 24 C 7.863641 2.539933 9.867294 0.000000 25 C 2.101847 7.698298 5.780842 7.997201 0.000000 26 C 8.789746 3.024644 11.139205 1.405677 8.985130 27 C 8.175124 3.783711 9.886485 1.404743 7.976265 28 C 9.855991 4.408693 12.263741 2.429832 9.839025 29 C 9.310190 4.964128 11.133431 2.430161 8.923098 30 C 10.100205 5.222924 12.268920 2.810500 9.816855 31 C 11.335319 6.626574 13.550016 4.238485 10.904391 32 H 4.999186 4.211794 4.852750 5.697073 6.106071 33 H 3.196176 3.860621 6.152392 4.706836 3.874931 34 H 2.649123 4.642017 5.128023 6.098266 4.152269 35 H 6.468557 4.915311 5.732731 4.962530 6.614715 36 H 6.224483 5.796829 4.327295 6.436856 6.694406 37 H 7.057205 4.633928 5.941915 5.365199 7.668792 38 H 3.716247 5.718708 5.168117 5.697178 3.196569 39 H 4.743094 7.347928 3.363687 7.531436 4.389457 40 H 5.150810 8.529014 2.161111 10.029068 6.465665 41 H 5.858918 9.478828 2.144801 9.925621 5.688081 42 H 1.078897 6.969467 5.244919 8.249276 3.158418 43 H 7.640561 1.078142 9.845596 2.946820 8.504736 44 H 3.144766 8.515168 6.394153 8.560900 1.079290 45 H 8.831364 2.725862 11.344751 2.165235 9.247757 46 H 7.694701 4.059000 9.025185 2.149925 7.409594 47 H 10.633886 5.062469 13.230018 3.409716 10.670124 48 H 9.723955 5.904280 11.319837 3.410173 9.132771 26 27 28 29 30 26 C 0.000000 27 C 2.414819 0.000000 28 C 1.385609 2.789895 0.000000 29 C 2.789837 1.387163 2.427216 0.000000 30 C 2.415115 2.415110 1.404462 1.402841 0.000000 31 C 3.720549 3.721371 2.454586 2.454010 1.427985 32 H 6.817301 6.162022 8.089585 7.544124 8.414984 33 H 5.691270 5.142435 6.823249 6.371393 7.125657 34 H 7.048198 6.655399 8.289971 7.958213 8.701290 35 H 6.337359 4.714751 7.278588 5.913302 7.103539 36 H 7.760657 6.385856 8.824231 7.637976 8.777423 37 H 6.590525 5.487944 7.679077 6.752824 7.756368 38 H 6.951019 5.468681 7.831828 6.545672 7.660812 39 H 8.886231 7.205789 9.797042 8.295748 9.540229 40 H 11.164705 10.343699 12.417866 11.682743 12.663151 41 H 11.279160 9.642596 12.237905 10.741268 11.999544 42 H 9.112252 8.710063 10.256560 9.900228 10.624352 43 H 2.914606 4.323554 4.249131 5.321314 5.297410 44 H 9.541218 8.400290 10.283696 9.229971 10.145748 45 H 1.082534 3.403403 2.127414 3.872238 3.388010 46 H 3.394156 1.081431 3.871315 2.141688 3.395514 47 H 2.144407 3.872604 1.082713 3.408845 2.159553 48 H 3.872683 2.146142 3.409057 1.082847 2.157928 31 32 33 34 35 31 C 0.000000 32 H 9.816100 0.000000 33 H 8.448338 3.257899 0.000000 34 H 10.066928 2.636707 1.772189 0.000000 35 H 8.345364 3.059275 4.297041 4.782920 0.000000 36 H 10.059613 2.489867 4.737569 4.556007 1.773204 37 H 9.064164 2.465491 4.862440 4.900720 1.770959 38 H 8.836181 4.055757 2.616089 3.478624 3.520995 39 H 10.700728 4.334594 4.558723 4.597413 3.579525 40 H 14.028068 4.508294 6.170770 4.678354 6.444963 41 H 13.159063 5.813705 6.623737 6.131188 5.565326 42 H 11.904317 4.959987 3.580648 2.550241 6.894477 43 H 6.629989 5.139901 4.707765 5.425801 5.966245 44 H 11.138529 7.041128 4.769871 5.203593 7.221517 45 H 4.580057 6.846205 5.791909 6.983870 6.826261 46 H 4.593019 5.608121 4.773837 6.240813 3.804287 47 H 2.678488 8.961632 7.651755 9.077303 8.313578 48 H 2.677821 8.073748 6.927538 8.535293 6.096517 36 37 38 39 40 36 H 0.000000 37 H 1.768168 0.000000 38 H 4.031416 4.842818 0.000000 39 H 3.210104 4.743404 2.452718 0.000000 40 H 4.936243 6.139607 6.102215 4.947587 0.000000 41 H 4.542444 6.304411 4.806395 2.485868 4.298594 42 H 6.475853 7.226688 4.540698 5.391706 4.781234 43 H 6.823328 5.584695 6.717794 8.407914 9.362168 44 H 7.394574 8.425449 3.726200 4.797923 7.296839 45 H 8.089802 6.859005 7.403436 9.346932 11.164168 46 H 5.527242 4.804450 4.677902 6.245130 9.632889 47 H 9.821906 8.624410 8.815757 10.829093 13.294036 48 H 7.863128 7.117586 6.703561 8.312981 12.054724 41 42 43 44 45 41 H 0.000000 42 H 6.296401 0.000000 43 H 10.521075 7.634923 0.000000 44 H 5.991600 4.172256 9.322561 0.000000 45 H 11.677716 9.034678 2.252114 9.881600 0.000000 46 H 8.666772 8.282957 4.804249 7.815223 4.298940 47 H 13.266333 10.989148 4.691917 11.116235 2.446704 48 H 10.724329 10.394727 6.341223 9.334934 4.955065 46 47 48 46 H 0.000000 47 H 4.954024 0.000000 48 H 2.469321 4.304741 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700120 0.0614281 0.0587156 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.4864041430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.68D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000007 -0.000118 -0.000062 Rot= 1.000000 -0.000033 -0.000005 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2872 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1634 1009. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82533025 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016600 -0.000004844 -0.000014865 2 9 0.000003043 0.000004294 -0.000019533 3 9 -0.000033482 -0.000004559 -0.000002324 4 8 0.000045598 0.000005136 -0.000003032 5 7 -0.000012232 0.000015148 0.000060511 6 7 0.000024988 -0.000011008 -0.000009262 7 7 0.000051738 0.000027875 -0.000030299 8 7 -0.000008145 0.000059481 0.000009299 9 7 0.000042639 0.000011765 -0.000017321 10 6 -0.000030508 -0.000030492 0.000024492 11 6 -0.000007459 -0.000006069 -0.000015213 12 6 -0.000006194 0.000013082 -0.000021794 13 6 0.000010855 0.000001880 -0.000025578 14 6 0.000006491 -0.000005705 -0.000007046 15 6 -0.000068308 0.000010981 0.000055950 16 6 -0.000012607 -0.000011711 0.000033873 17 6 0.000008705 0.000008460 0.000000260 18 6 0.000041129 -0.000000438 0.000006751 19 6 0.000006976 0.000003107 0.000005007 20 6 -0.000004419 -0.000003953 0.000004442 21 6 -0.000013003 -0.000053614 0.000006021 22 6 -0.000021109 0.000018311 -0.000013226 23 6 0.000018973 -0.000000313 0.000000203 24 6 -0.000016048 -0.000015220 0.000001714 25 6 -0.000017866 -0.000044007 -0.000016292 26 6 -0.000000919 -0.000002645 -0.000027888 27 6 0.000000677 0.000012469 -0.000000782 28 6 -0.000015418 -0.000009667 0.000028694 29 6 0.000023254 0.000004628 0.000000934 30 6 0.000013822 0.000007753 -0.000039779 31 6 -0.000054719 -0.000019609 0.000025149 32 1 0.000006109 -0.000009434 -0.000000599 33 1 0.000007586 -0.000004792 -0.000003304 34 1 0.000008401 0.000006779 -0.000000929 35 1 -0.000008142 -0.000005121 0.000004279 36 1 -0.000000393 -0.000001843 -0.000002391 37 1 0.000001968 -0.000002642 -0.000001444 38 1 -0.000013897 0.000029389 -0.000018042 39 1 -0.000001549 0.000000450 0.000005766 40 1 -0.000007004 -0.000001043 -0.000003721 41 1 -0.000002489 0.000000276 0.000001466 42 1 0.000003346 -0.000000919 0.000009515 43 1 -0.000025644 -0.000020089 0.000017449 44 1 0.000005859 -0.000002495 -0.000000775 45 1 0.000034592 0.000027166 -0.000012452 46 1 0.000004050 0.000002986 0.000005772 47 1 -0.000002078 -0.000001314 -0.000002815 48 1 -0.000003766 0.000002127 0.000003160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068308 RMS 0.000019844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080920 RMS 0.000014669 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 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -3.13D-07 DEPred=-2.44D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.53D-03 DXMaxT set to 1.96D-01 ITU= 0 0 0 1 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 1 ITU= 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00206 0.00285 0.00433 0.00495 Eigenvalues --- 0.00683 0.00869 0.01184 0.01402 0.01491 Eigenvalues --- 0.01644 0.01745 0.01793 0.01974 0.02047 Eigenvalues --- 0.02092 0.02109 0.02123 0.02133 0.02155 Eigenvalues --- 0.02161 0.02164 0.02182 0.02189 0.02217 Eigenvalues --- 0.02236 0.02277 0.02283 0.02318 0.02343 Eigenvalues --- 0.02470 0.02497 0.02695 0.02865 0.04029 Eigenvalues --- 0.04709 0.04905 0.05109 0.05414 0.05467 Eigenvalues --- 0.05632 0.05895 0.05983 0.06287 0.06388 Eigenvalues --- 0.07775 0.08199 0.08620 0.09373 0.12507 Eigenvalues --- 0.12957 0.14946 0.15017 0.15594 0.15748 Eigenvalues --- 0.15914 0.15984 0.15996 0.16009 0.16013 Eigenvalues --- 0.16041 0.16055 0.16200 0.17059 0.17829 Eigenvalues --- 0.17997 0.18733 0.19537 0.20326 0.21822 Eigenvalues --- 0.21930 0.22157 0.22526 0.23133 0.23664 Eigenvalues --- 0.23886 0.23999 0.24641 0.24834 0.25007 Eigenvalues --- 0.25182 0.25229 0.25403 0.26187 0.26713 Eigenvalues --- 0.27859 0.28706 0.29360 0.30067 0.31420 Eigenvalues --- 0.31834 0.32218 0.32451 0.33960 0.34586 Eigenvalues --- 0.34668 0.34874 0.34940 0.35325 0.35396 Eigenvalues --- 0.35621 0.35668 0.35680 0.35748 0.35775 Eigenvalues --- 0.35821 0.35970 0.36184 0.36236 0.36434 Eigenvalues --- 0.38292 0.38952 0.40735 0.41120 0.42315 Eigenvalues --- 0.42628 0.43538 0.43958 0.44270 0.44769 Eigenvalues --- 0.45484 0.45766 0.46581 0.47024 0.47520 Eigenvalues --- 0.47898 0.48187 0.48753 0.49448 0.50300 Eigenvalues --- 0.51195 0.51469 0.53819 0.56328 0.57795 Eigenvalues --- 0.62068 0.66752 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.96975013D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85401 -1.01231 0.24368 -0.08744 -0.22151 RFO-DIIS coefs: 0.08837 -0.01100 0.14621 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075257 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33038 -0.00003 -0.00010 0.00002 -0.00008 3.33030 R2 3.25321 0.00000 0.00005 -0.00005 0.00000 3.25321 R3 2.57904 -0.00002 -0.00005 -0.00000 -0.00005 2.57899 R4 2.56441 0.00003 0.00010 -0.00002 0.00008 2.56448 R5 2.68165 0.00005 0.00009 0.00001 0.00010 2.68175 R6 1.84157 0.00003 -0.00001 0.00002 0.00001 1.84158 R7 2.57223 0.00003 0.00011 0.00001 0.00012 2.57235 R8 2.75871 -0.00001 -0.00008 0.00000 -0.00007 2.75864 R9 2.54200 0.00000 -0.00001 -0.00003 -0.00003 2.54197 R10 2.45191 0.00004 0.00007 -0.00000 0.00006 2.45198 R11 2.61380 0.00002 -0.00004 0.00005 0.00001 2.61381 R12 2.50177 -0.00001 0.00001 -0.00002 -0.00002 2.50175 R13 2.50637 0.00004 0.00005 0.00004 0.00008 2.50645 R14 2.56642 0.00002 -0.00001 0.00003 0.00002 2.56644 R15 2.18646 0.00005 0.00002 0.00002 0.00003 2.18650 R16 2.97135 0.00001 -0.00003 -0.00001 -0.00004 2.97131 R17 2.93622 0.00002 0.00001 0.00000 0.00001 2.93624 R18 2.91752 0.00001 0.00003 -0.00006 -0.00002 2.91749 R19 2.90857 0.00001 0.00003 -0.00001 0.00002 2.90859 R20 2.85804 0.00000 0.00004 -0.00000 0.00003 2.85807 R21 2.06204 0.00000 -0.00001 0.00000 -0.00000 2.06204 R22 2.06019 0.00001 -0.00001 0.00001 0.00000 2.06019 R23 2.05525 -0.00001 -0.00001 0.00000 -0.00000 2.05525 R24 2.63738 0.00002 0.00003 -0.00002 0.00002 2.63740 R25 2.64403 -0.00000 -0.00001 0.00001 -0.00001 2.64403 R26 2.05831 -0.00001 -0.00000 -0.00001 -0.00001 2.05830 R27 2.06238 0.00000 -0.00002 0.00001 -0.00000 2.06237 R28 2.06343 0.00000 -0.00001 0.00001 -0.00000 2.06343 R29 2.61747 0.00000 -0.00002 0.00001 -0.00000 2.61747 R30 2.63245 0.00002 0.00001 0.00000 0.00001 2.63247 R31 2.04322 -0.00000 -0.00001 -0.00000 -0.00001 2.04321 R32 2.59429 0.00003 0.00002 0.00001 0.00003 2.59432 R33 2.78555 0.00004 0.00006 -0.00002 0.00004 2.78559 R34 2.61658 0.00000 0.00002 -0.00001 0.00001 2.61659 R35 2.04418 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61484 0.00000 -0.00003 0.00003 -0.00000 2.61484 R37 2.04515 0.00000 0.00000 -0.00000 0.00000 2.04515 R38 2.03882 0.00001 -0.00000 0.00001 0.00000 2.03882 R39 2.03739 -0.00000 0.00000 0.00001 0.00001 2.03741 R40 2.65634 0.00001 -0.00001 0.00001 -0.00000 2.65634 R41 2.65458 0.00001 0.00004 -0.00001 0.00003 2.65461 R42 2.03956 -0.00000 0.00000 0.00000 0.00000 2.03957 R43 2.61842 -0.00002 -0.00002 0.00000 -0.00001 2.61841 R44 2.04569 -0.00002 -0.00004 -0.00001 -0.00005 2.04565 R45 2.62136 0.00002 -0.00000 0.00002 0.00002 2.62138 R46 2.04361 -0.00001 -0.00001 0.00000 -0.00001 2.04360 R47 2.65405 0.00001 0.00003 0.00000 0.00003 2.65408 R48 2.04603 -0.00000 0.00000 -0.00001 -0.00001 2.04602 R49 2.65099 -0.00002 0.00000 -0.00002 -0.00001 2.65097 R50 2.04628 -0.00000 0.00000 -0.00001 -0.00001 2.04627 R51 2.69850 -0.00002 -0.00004 -0.00002 -0.00006 2.69844 A1 1.55916 0.00001 0.00002 0.00001 0.00004 1.55919 A2 1.88855 0.00002 0.00000 -0.00004 -0.00004 1.88851 A3 2.10604 -0.00004 -0.00018 -0.00001 -0.00019 2.10585 A4 1.90582 0.00002 0.00002 -0.00001 0.00001 1.90583 A5 2.27131 0.00002 0.00017 0.00002 0.00018 2.27150 A6 1.96529 0.00003 -0.00000 0.00005 0.00005 1.96534 A7 1.79807 -0.00002 -0.00005 0.00001 -0.00003 1.79804 A8 1.79879 -0.00001 0.00001 -0.00002 -0.00001 1.79877 A9 1.87126 0.00001 -0.00000 -0.00001 -0.00001 1.87125 A10 1.90247 -0.00001 -0.00010 -0.00007 -0.00017 1.90231 A11 1.92498 0.00001 -0.00003 0.00005 0.00002 1.92499 A12 1.92175 -0.00001 -0.00009 0.00006 -0.00004 1.92172 A13 1.90884 -0.00000 0.00007 0.00000 0.00007 1.90891 A14 1.93354 0.00001 0.00015 -0.00003 0.00012 1.93366 A15 1.94993 0.00002 0.00011 -0.00002 0.00009 1.95002 A16 1.98274 -0.00003 -0.00007 -0.00002 -0.00010 1.98265 A17 1.85315 0.00001 -0.00002 0.00006 0.00003 1.85319 A18 1.92238 0.00001 -0.00001 0.00002 0.00002 1.92240 A19 1.88750 -0.00001 -0.00001 -0.00005 -0.00006 1.88744 A20 1.86231 0.00000 -0.00000 0.00001 0.00001 1.86232 A21 1.96094 0.00002 0.00005 -0.00003 0.00001 1.96095 A22 1.88625 -0.00000 -0.00007 0.00004 -0.00003 1.88622 A23 1.87150 -0.00001 0.00009 0.00001 0.00010 1.87161 A24 1.89747 -0.00001 -0.00014 -0.00000 -0.00014 1.89733 A25 1.94489 -0.00000 0.00009 0.00000 0.00009 1.94499 A26 1.90116 0.00000 -0.00003 -0.00001 -0.00004 1.90112 A27 2.15138 -0.00001 -0.00005 -0.00003 -0.00009 2.15129 A28 2.10916 0.00002 0.00001 0.00005 0.00006 2.10922 A29 2.02262 -0.00000 0.00004 -0.00001 0.00003 2.02265 A30 1.93459 0.00000 0.00002 0.00004 0.00005 1.93464 A31 1.93249 0.00000 -0.00001 -0.00001 -0.00002 1.93247 A32 1.91374 0.00000 -0.00005 0.00001 -0.00004 1.91370 A33 1.89920 -0.00000 0.00001 -0.00002 -0.00001 1.89919 A34 1.89495 -0.00000 0.00002 -0.00001 0.00001 1.89496 A35 1.88785 -0.00000 0.00001 0.00000 0.00001 1.88786 A36 1.97705 -0.00002 0.00000 -0.00004 -0.00004 1.97701 A37 2.10081 0.00003 0.00010 0.00003 0.00013 2.10095 A38 2.20469 -0.00001 -0.00010 -0.00000 -0.00010 2.20459 A39 2.08511 -0.00001 -0.00001 -0.00004 -0.00005 2.08506 A40 2.03262 0.00001 0.00005 0.00002 0.00007 2.03268 A41 2.16546 0.00000 -0.00003 0.00002 -0.00001 2.16544 A42 2.13610 -0.00000 -0.00001 -0.00001 -0.00003 2.13607 A43 2.06488 -0.00000 -0.00005 0.00004 -0.00001 2.06487 A44 2.08217 0.00000 0.00006 -0.00002 0.00004 2.08221 A45 1.99642 -0.00004 0.00001 -0.00006 -0.00005 1.99637 A46 2.08308 -0.00004 -0.00002 -0.00010 -0.00012 2.08296 A47 2.20365 0.00008 0.00000 0.00017 0.00017 2.20382 A48 2.04279 0.00000 -0.00002 0.00001 -0.00001 2.04278 A49 2.11282 0.00001 0.00003 0.00001 0.00005 2.11287 A50 2.12757 -0.00001 -0.00001 -0.00002 -0.00003 2.12754 A51 2.06375 0.00001 -0.00003 0.00003 -0.00000 2.06375 A52 2.11857 -0.00000 0.00003 -0.00002 0.00001 2.11858 A53 2.10086 -0.00001 0.00000 -0.00002 -0.00001 2.10085 A54 1.92583 -0.00001 -0.00002 0.00001 -0.00001 1.92582 A55 2.14704 0.00000 0.00005 -0.00004 0.00001 2.14704 A56 2.21031 0.00001 -0.00003 0.00003 -0.00000 2.21031 A57 1.92678 0.00002 -0.00004 0.00004 0.00001 1.92678 A58 2.10191 -0.00005 0.00004 -0.00019 -0.00015 2.10176 A59 2.25442 0.00003 -0.00000 0.00014 0.00014 2.25456 A60 2.06553 -0.00000 -0.00004 0.00002 -0.00002 2.06551 A61 2.08200 0.00001 -0.00002 0.00002 -0.00000 2.08200 A62 2.13565 -0.00000 0.00006 -0.00004 0.00002 2.13567 A63 2.12118 0.00006 -0.00004 0.00015 0.00011 2.12128 A64 2.09445 -0.00002 0.00003 -0.00007 -0.00004 2.09441 A65 2.06756 -0.00004 0.00001 -0.00008 -0.00007 2.06749 A66 1.99625 0.00002 0.00004 -0.00000 0.00003 1.99628 A67 2.12716 -0.00002 -0.00004 -0.00000 -0.00005 2.12711 A68 2.15977 -0.00000 0.00001 0.00001 0.00001 2.15978 A69 2.11243 0.00002 0.00002 0.00003 0.00004 2.11247 A70 2.10152 0.00003 -0.00004 0.00015 0.00011 2.10163 A71 2.06922 -0.00005 0.00002 -0.00018 -0.00015 2.06907 A72 2.11213 0.00002 -0.00002 0.00006 0.00004 2.11217 A73 2.07935 -0.00001 0.00001 -0.00004 -0.00003 2.07933 A74 2.09170 -0.00001 0.00001 -0.00002 -0.00002 2.09168 A75 2.09271 0.00001 -0.00003 0.00004 0.00001 2.09272 A76 2.09674 -0.00001 0.00003 -0.00003 -0.00001 2.09673 A77 2.09373 -0.00001 0.00000 -0.00001 -0.00000 2.09373 A78 2.09279 0.00000 -0.00001 0.00000 -0.00000 2.09279 A79 2.09711 -0.00000 -0.00002 -0.00001 -0.00004 2.09707 A80 2.09328 0.00000 0.00003 0.00001 0.00004 2.09332 A81 2.08874 -0.00001 0.00003 -0.00005 -0.00002 2.08871 A82 2.09664 -0.00000 -0.00006 0.00001 -0.00005 2.09659 A83 2.09781 0.00002 0.00003 0.00004 0.00007 2.09788 A84 3.14143 -0.00001 0.00009 -0.00013 -0.00004 3.14139 A85 3.14175 0.00000 -0.00022 0.00028 0.00005 3.14181 D1 0.01033 0.00001 -0.00022 0.00050 0.00028 0.01061 D2 3.11607 -0.00000 -0.00008 0.00024 0.00016 3.11622 D3 -0.00411 -0.00001 0.00027 -0.00054 -0.00027 -0.00438 D4 -3.13354 0.00000 0.00030 -0.00010 0.00020 -3.13334 D5 -2.77706 -0.00000 -0.00003 -0.00019 -0.00021 -2.77728 D6 -0.69718 -0.00002 -0.00019 -0.00016 -0.00035 -0.69753 D7 1.42925 -0.00001 -0.00009 -0.00021 -0.00030 1.42895 D8 -3.14069 -0.00001 -0.00055 -0.00037 -0.00092 3.14158 D9 -0.00335 -0.00001 -0.00003 -0.00022 -0.00024 -0.00359 D10 -1.00588 0.00000 -0.00045 0.00004 -0.00040 -1.00628 D11 1.08758 -0.00000 -0.00063 0.00004 -0.00059 1.08699 D12 3.13464 -0.00001 -0.00066 0.00005 -0.00060 3.13403 D13 2.14097 -0.00000 -0.00109 -0.00015 -0.00124 2.13973 D14 -2.04876 -0.00001 -0.00128 -0.00015 -0.00143 -2.05019 D15 -0.00170 -0.00001 -0.00131 -0.00013 -0.00144 -0.00314 D16 -0.00011 -0.00000 -0.00000 -0.00008 -0.00008 -0.00019 D17 -3.13674 0.00001 0.00010 0.00008 0.00018 -3.13655 D18 3.13670 0.00000 0.00059 0.00009 0.00068 3.13738 D19 0.00007 0.00001 0.00069 0.00026 0.00095 0.00102 D20 -0.01353 -0.00001 0.00011 -0.00031 -0.00021 -0.01374 D21 -3.11672 0.00000 -0.00005 -0.00003 -0.00008 -3.11681 D22 0.01046 0.00000 0.00011 -0.00012 -0.00001 0.01045 D23 -3.13985 -0.00000 -0.00010 0.00007 -0.00002 -3.13987 D24 0.00583 0.00002 0.00005 0.00045 0.00050 0.00633 D25 -3.13860 -0.00000 -0.00003 -0.00006 -0.00009 -3.13869 D26 0.00343 0.00001 0.00003 0.00033 0.00036 0.00378 D27 3.13983 0.00000 -0.00008 0.00016 0.00008 3.13991 D28 -0.00593 -0.00002 -0.00005 -0.00049 -0.00055 -0.00648 D29 3.13856 0.00000 0.00003 0.00002 0.00005 3.13861 D30 -0.92434 -0.00001 -0.00009 0.00008 -0.00000 -0.92435 D31 1.26351 -0.00000 -0.00006 0.00008 0.00002 1.26353 D32 -2.97837 -0.00001 -0.00012 0.00012 -0.00000 -2.97838 D33 -2.99178 0.00001 0.00008 0.00014 0.00022 -2.99155 D34 -0.80392 0.00001 0.00011 0.00014 0.00024 -0.80368 D35 1.23738 0.00001 0.00005 0.00017 0.00022 1.23760 D36 1.16290 -0.00000 -0.00009 0.00014 0.00005 1.16295 D37 -2.93243 0.00001 -0.00007 0.00014 0.00007 -2.93236 D38 -0.89113 -0.00000 -0.00012 0.00018 0.00005 -0.89108 D39 1.14183 0.00000 0.00029 -0.00003 0.00027 1.14210 D40 -0.94509 -0.00000 0.00045 -0.00005 0.00039 -0.94470 D41 -3.04060 0.00001 0.00051 -0.00004 0.00048 -3.04013 D42 -3.09320 -0.00000 0.00018 -0.00004 0.00014 -3.09306 D43 1.10306 -0.00000 0.00033 -0.00007 0.00026 1.10332 D44 -0.99245 0.00000 0.00040 -0.00005 0.00035 -0.99210 D45 -0.97940 -0.00001 0.00030 -0.00002 0.00028 -0.97912 D46 -3.06633 -0.00001 0.00045 -0.00005 0.00040 -3.06592 D47 1.12135 -0.00000 0.00052 -0.00003 0.00049 1.12184 D48 -3.10456 0.00000 0.00005 -0.00009 -0.00004 -3.10460 D49 0.04652 0.00000 0.00000 -0.00008 -0.00008 0.04645 D50 1.12479 -0.00001 0.00003 -0.00012 -0.00009 1.12471 D51 -2.00731 -0.00001 -0.00002 -0.00010 -0.00012 -2.00743 D52 -0.99661 -0.00000 0.00000 -0.00017 -0.00016 -0.99678 D53 2.15447 -0.00000 -0.00004 -0.00015 -0.00020 2.15427 D54 1.12873 -0.00001 -0.00031 -0.00006 -0.00037 1.12836 D55 -0.98079 -0.00001 -0.00033 -0.00005 -0.00038 -0.98117 D56 -3.06257 -0.00001 -0.00031 -0.00005 -0.00035 -3.06292 D57 -1.09213 0.00000 -0.00029 -0.00003 -0.00032 -1.09245 D58 3.08154 0.00000 -0.00031 -0.00002 -0.00034 3.08121 D59 0.99977 0.00000 -0.00029 -0.00002 -0.00031 0.99946 D60 -3.12116 0.00000 -0.00028 -0.00003 -0.00031 -3.12148 D61 1.05250 0.00000 -0.00030 -0.00002 -0.00032 1.05218 D62 -1.02927 0.00000 -0.00027 -0.00002 -0.00030 -1.02957 D63 1.92110 -0.00000 -0.00066 0.00046 -0.00020 1.92091 D64 -1.26137 -0.00001 -0.00050 0.00017 -0.00034 -1.26171 D65 -2.15960 0.00001 -0.00058 0.00044 -0.00014 -2.15974 D66 0.94111 0.00000 -0.00042 0.00014 -0.00028 0.94083 D67 -0.11485 0.00000 -0.00060 0.00040 -0.00019 -0.11504 D68 2.98586 -0.00001 -0.00043 0.00010 -0.00033 2.98553 D69 0.00630 -0.00000 0.00004 0.00000 0.00004 0.00635 D70 -3.13564 -0.00000 0.00004 -0.00001 0.00002 -3.13562 D71 3.13884 -0.00000 0.00008 -0.00001 0.00007 3.13891 D72 -0.00310 0.00000 0.00008 -0.00002 0.00005 -0.00305 D73 3.13577 -0.00000 -0.00002 -0.00001 -0.00003 3.13574 D74 0.00319 -0.00000 -0.00002 0.00002 0.00000 0.00319 D75 0.00299 -0.00000 -0.00006 0.00000 -0.00005 0.00294 D76 -3.12958 -0.00000 -0.00006 0.00003 -0.00003 -3.12961 D77 -3.14056 0.00000 -0.00004 0.00001 -0.00003 -3.14059 D78 0.00152 0.00000 -0.00003 -0.00001 -0.00004 0.00148 D79 0.00137 0.00000 -0.00004 0.00002 -0.00001 0.00136 D80 -3.13973 -0.00000 -0.00003 0.00001 -0.00002 -3.13975 D81 -0.00123 0.00000 -0.00000 0.00002 0.00002 -0.00122 D82 -3.14033 -0.00000 0.00001 0.00000 0.00001 -3.14032 D83 3.13126 0.00000 -0.00000 -0.00001 -0.00001 3.13125 D84 -0.00784 -0.00000 0.00001 -0.00003 -0.00002 -0.00786 D85 -0.00239 0.00000 -0.00027 0.00049 0.00022 -0.00217 D86 3.12567 -0.00001 -0.00031 0.00000 -0.00031 3.12536 D87 -3.13456 0.00001 -0.00005 0.00029 0.00024 -3.13432 D88 -0.00651 -0.00000 -0.00009 -0.00020 -0.00029 -0.00679 D89 3.05416 -0.00000 -0.00036 -0.00014 -0.00049 3.05367 D90 -0.08832 0.00000 -0.00046 -0.00001 -0.00047 -0.08879 D91 -0.09728 -0.00000 -0.00059 0.00008 -0.00051 -0.09779 D92 3.04343 -0.00000 -0.00069 0.00021 -0.00049 3.04294 D93 -3.14145 0.00000 0.00001 0.00000 0.00001 -3.14144 D94 0.00063 -0.00000 -0.00003 0.00000 -0.00003 0.00060 D95 -0.00035 0.00000 0.00001 0.00001 0.00002 -0.00032 D96 -3.14145 -0.00000 -0.00004 0.00001 -0.00002 -3.14148 D97 3.14140 -0.00000 0.00000 -0.00002 -0.00002 3.14138 D98 -0.00069 0.00000 0.00005 -0.00002 0.00003 -0.00066 D99 -0.00266 -0.00000 -0.00001 -0.00000 -0.00001 -0.00267 D100 3.13844 0.00000 0.00004 -0.00000 0.00003 3.13847 D101 3.13589 -0.00001 -0.00036 -0.00006 -0.00042 3.13548 D102 -0.01110 -0.00001 -0.00057 -0.00009 -0.00066 -0.01176 D103 -0.00483 -0.00001 -0.00026 -0.00018 -0.00044 -0.00527 D104 3.13136 -0.00001 -0.00047 -0.00022 -0.00069 3.13068 D105 -3.13613 0.00000 0.00037 0.00001 0.00038 -3.13574 D106 0.00366 0.00000 0.00032 0.00000 0.00032 0.00399 D107 0.00461 0.00001 0.00027 0.00013 0.00041 0.00501 D108 -3.13879 0.00000 0.00022 0.00013 0.00035 -3.13844 D109 0.00200 0.00000 0.00003 0.00009 0.00012 0.00212 D110 3.14065 0.00000 0.00002 0.00007 0.00009 3.14074 D111 -3.13429 0.00001 0.00023 0.00013 0.00036 -3.13393 D112 0.00436 0.00001 0.00023 0.00010 0.00033 0.00469 D113 -0.00156 -0.00000 -0.00006 0.00001 -0.00005 -0.00161 D114 3.13952 -0.00000 -0.00012 0.00003 -0.00010 3.13942 D115 -3.14134 0.00000 -0.00000 0.00001 0.00001 -3.14133 D116 -0.00026 0.00000 -0.00007 0.00003 -0.00004 -0.00030 D117 0.00115 0.00000 0.00020 0.00006 0.00025 0.00140 D118 3.14100 0.00000 0.00023 0.00002 0.00024 3.14125 D119 -3.13751 0.00000 0.00020 0.00008 0.00028 -3.13723 D120 0.00235 0.00000 0.00023 0.00004 0.00027 0.00262 D121 -0.00136 -0.00000 -0.00018 -0.00010 -0.00028 -0.00165 D122 -3.14122 -0.00000 -0.00021 -0.00007 -0.00028 -3.14149 D123 3.14074 -0.00000 -0.00011 -0.00012 -0.00024 3.14050 D124 0.00089 -0.00000 -0.00014 -0.00008 -0.00023 0.00066 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004858 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-1.380162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754782 -1.741140 2.527859 2 9 0 -3.580352 -1.178070 1.733712 3 9 0 -7.060195 -1.177468 -1.413785 4 8 0 -0.921024 0.326705 -1.293830 5 7 0 -2.145984 2.070638 0.751853 6 7 0 1.561834 -1.009341 0.202012 7 7 0 -1.833578 2.816838 -0.342921 8 7 0 -3.460329 3.823353 0.849530 9 7 0 8.726725 0.883469 -1.623862 10 6 0 -1.589664 -0.195720 -0.156333 11 6 0 -0.887556 -1.553123 0.213519 12 6 0 -1.453978 0.813051 1.017647 13 6 0 -3.075289 -0.459925 -0.482904 14 6 0 -0.812479 -2.503543 -0.994816 15 6 0 0.484803 -1.378081 0.824605 16 6 0 -3.992592 -0.934777 0.455668 17 6 0 -3.577102 -0.239469 -1.770238 18 6 0 2.668576 -0.971787 1.030784 19 6 0 -5.326795 -1.184011 0.179451 20 6 0 -4.909686 -0.473572 -2.101875 21 6 0 -3.117201 2.689821 1.446681 22 6 0 2.417013 -1.339638 2.329298 23 6 0 -5.757684 -0.942394 -1.114067 24 6 0 3.973398 -0.569044 0.475697 25 6 0 -2.651363 3.852917 -0.240949 26 6 0 5.104853 -0.413907 1.295250 27 6 0 4.107398 -0.331668 -0.902361 28 6 0 6.328118 -0.041869 0.761301 29 6 0 5.326851 0.041507 -1.448187 30 6 0 6.448728 0.188500 -0.618893 31 6 0 7.707015 0.572511 -1.174142 32 1 0 -1.512819 -2.021112 0.975564 33 1 0 -0.397099 1.033923 1.168542 34 1 0 -1.864783 0.407777 1.939517 35 1 0 -0.179633 -2.086632 -1.777155 36 1 0 -1.807066 -2.684834 -1.405912 37 1 0 -0.393317 -3.462180 -0.682400 38 1 0 -1.099169 1.283751 -1.338812 39 1 0 -2.897286 0.117785 -2.531325 40 1 0 -5.996344 -1.550679 0.945879 41 1 0 -5.280376 -0.298524 -3.103476 42 1 0 -3.530933 2.292555 2.360480 43 1 0 3.098540 -1.408633 3.161864 44 1 0 -2.658438 4.647465 -0.971369 45 1 0 5.035029 -0.578887 2.362833 46 1 0 3.243278 -0.444920 -1.542638 47 1 0 7.190009 0.074168 1.406233 48 1 0 5.414769 0.219033 -2.512753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443096 0.000000 3 F 8.770869 4.692126 0.000000 4 O 4.657211 4.301440 6.321894 0.000000 5 N 5.108648 3.684503 6.276117 2.954090 0.000000 6 N 2.568351 5.368114 8.773736 3.191731 4.851444 7 N 5.976298 4.829380 6.664739 2.817401 1.361228 8 N 7.179660 5.080395 6.564285 4.823755 2.192955 9 N 9.363613 12.922360 15.922263 9.669435 11.192372 10 C 3.884538 2.915496 5.698397 1.419122 2.504131 11 C 2.844080 3.114932 6.394584 2.409766 3.873640 12 C 3.699088 2.999796 6.426795 2.421467 1.459809 13 C 5.037425 2.384157 4.154622 2.432539 2.965127 14 C 3.930242 4.106442 6.400622 2.848069 5.074665 15 C 1.762320 4.170368 7.872588 3.061113 4.338202 16 C 5.242304 1.364744 3.600548 3.753214 3.539803 17 C 6.284414 3.627484 3.624754 2.757221 3.707510 18 C 2.548675 6.291722 10.033305 4.469356 5.702117 19 C 6.543010 2.337910 2.354383 4.885042 4.586713 20 C 7.424780 4.120093 2.365085 4.147626 4.717501 21 C 5.982859 3.906082 6.219758 4.232956 1.345153 22 C 1.721524 6.029031 10.190900 5.200601 5.910944 23 C 7.504253 3.592514 1.357066 5.003619 5.060078 24 C 3.993078 7.681970 11.210732 5.281000 6.670159 25 C 7.110667 5.483898 6.791032 4.066547 2.101804 26 C 4.712111 8.729775 12.486404 6.600230 7.683936 27 C 4.999306 8.171094 11.211247 5.086426 6.900165 28 C 6.088540 10.020694 13.611301 7.543837 8.733452 29 C 6.315899 9.536777 12.446927 6.256285 8.049895 30 C 6.785763 10.391570 13.601056 7.401884 8.904519 31 C 8.209223 11.786637 14.872470 8.632370 10.150637 32 H 2.762248 2.358008 6.098697 3.318527 4.146488 33 H 3.297809 3.917324 7.480342 2.614945 2.075333 34 H 3.438911 2.345302 6.383568 3.369242 2.062699 35 H 4.418782 4.971575 6.949874 2.570497 5.248362 36 H 4.788337 3.907955 5.465124 3.141177 5.233099 37 H 3.819145 4.605643 7.085344 3.874012 5.978378 38 H 5.247689 4.653733 6.449578 0.974524 2.466960 39 H 6.510648 4.509585 4.500710 2.341079 3.893244 40 H 6.936615 2.568372 2.615164 5.856598 5.289315 41 H 8.379511 5.202121 2.606789 4.761269 5.504626 42 H 5.887789 3.527112 6.224294 4.902059 2.134248 43 H 2.450658 6.833767 11.144052 6.246719 6.739326 44 H 8.044186 6.488778 7.314440 4.668143 3.141996 45 H 4.438308 8.659076 12.685251 7.047400 7.821904 46 H 4.943860 7.604861 10.330285 4.242490 6.374705 47 H 6.779789 10.847859 14.580378 8.552367 9.569477 48 H 7.139014 10.044728 12.600900 6.452879 8.441036 6 7 8 9 10 6 N 0.000000 7 N 5.144455 0.000000 8 N 6.999738 2.254180 0.000000 9 N 7.632314 10.811972 12.778297 0.000000 10 C 3.274497 3.028170 4.545777 10.475981 0.000000 11 C 2.509052 4.505679 5.994177 10.086989 1.572352 12 C 3.616835 2.451612 3.621550 10.518044 1.553789 13 C 4.719521 3.506938 4.502233 11.932897 1.543870 14 C 3.049983 5.456562 7.102277 10.142188 2.575484 15 C 1.297530 4.933087 6.528369 8.890381 2.581401 16 C 5.560715 4.401557 4.803981 13.015817 2.587434 17 C 5.557979 3.797120 4.835632 12.355832 2.560569 18 C 1.383167 6.042362 7.783938 6.869519 4.488222 19 C 6.890879 5.336874 5.385758 14.318793 3.880156 20 C 6.890247 4.835613 5.410636 13.712103 3.858093 21 C 6.093141 2.206014 1.326356 12.368093 3.637220 22 C 2.316414 6.518019 7.961742 7.770595 4.851842 23 C 7.437196 5.488633 5.643217 14.607935 4.341332 24 C 2.466659 6.771654 8.642523 5.395559 5.611283 25 C 6.448937 1.323869 1.358103 11.840226 4.186385 26 C 3.755355 7.827077 9.566367 4.829323 6.853558 27 C 2.856358 6.746944 8.809302 4.830663 5.747309 28 C 4.895536 8.718073 10.524325 3.506932 7.972264 29 C 4.242970 7.758597 9.838516 3.506980 7.040124 30 C 5.098083 8.693729 10.656352 2.584998 8.060852 31 C 6.493020 9.836201 11.805626 1.157044 9.383729 32 H 3.327996 5.024644 6.161692 10.956363 2.149222 33 H 2.991075 2.743497 4.155245 9.542763 2.165532 34 H 4.094979 3.318746 3.924283 11.184990 2.198292 35 H 2.847870 5.369970 7.251921 9.389793 2.861957 36 H 4.091721 5.603485 7.083557 11.123895 2.793635 37 H 3.259021 6.451021 8.051854 10.146241 3.518204 38 H 3.835798 1.970155 4.100426 9.838175 1.956445 39 H 5.350261 3.633934 5.047617 11.684494 2.729240 40 H 7.613963 6.169670 5.943136 15.142569 4.740212 41 H 7.631995 5.404310 5.994055 14.134542 4.724148 42 H 6.441877 3.234851 2.152044 12.965751 4.036630 43 H 3.358813 7.379967 8.702834 7.735204 5.870336 44 H 7.154507 2.103933 2.153570 12.008969 5.026231 45 H 4.113091 8.125873 9.687151 5.626797 7.097857 46 H 2.487897 6.152467 8.299335 5.642642 5.034012 47 H 5.856663 9.592023 11.304690 3.492554 8.921722 48 H 4.870725 7.999706 10.152016 3.492944 7.401812 11 12 13 14 15 11 C 0.000000 12 C 2.562467 0.000000 13 C 2.542885 2.549661 0.000000 14 C 1.539158 3.932090 3.091721 0.000000 15 C 1.512427 2.932098 3.902160 2.501979 0.000000 16 C 3.175254 3.132935 1.395653 3.831194 4.514388 17 C 3.590910 3.658928 1.399159 3.656563 4.952648 18 C 3.694854 4.492357 5.961983 4.308953 2.230795 19 C 4.454688 4.437289 2.456072 4.847588 5.850518 20 C 4.764872 4.829983 2.446684 4.704622 6.203461 21 C 4.949200 2.544139 3.694043 6.184147 5.468934 22 C 3.929666 4.619423 6.232797 4.778496 2.449288 23 C 5.084645 5.113479 2.797567 5.187143 6.551100 24 C 4.966490 5.626750 7.114409 5.367431 3.598135 25 C 5.704631 3.501225 4.340375 6.659909 6.191468 26 C 6.194911 6.678380 8.371300 6.680254 4.742994 27 C 5.261816 5.993807 7.196068 5.378734 4.147359 28 C 7.392557 7.833111 9.494571 7.754477 5.994480 29 C 6.627440 7.256395 8.472258 6.661396 5.534097 30 C 7.585989 8.094510 9.547034 7.753293 6.332950 31 C 8.961617 9.422611 10.853655 9.059583 7.743393 32 H 1.091184 2.835087 2.646838 2.146069 2.103990 33 H 2.800969 1.090205 3.483039 4.167293 2.591102 34 H 2.789117 1.087590 2.843651 4.265377 3.154817 35 H 2.179120 4.224102 3.564560 1.089203 2.777170 36 H 2.179179 4.270071 2.722233 1.091361 3.454775 37 H 2.165974 4.721522 4.030671 1.091918 2.717651 38 H 3.240735 2.429063 2.770927 3.813676 3.778186 39 H 3.790134 3.893808 2.135759 3.684921 4.993837 40 H 5.161014 5.121079 3.429829 5.616645 6.484579 41 H 5.645648 5.732415 3.428681 5.410237 7.059218 42 H 5.136743 2.881991 3.983540 6.453725 5.653196 43 H 4.960098 5.500815 7.231912 5.811444 3.506470 44 H 6.556468 4.484377 5.147600 7.385461 7.029416 45 H 6.375398 6.771575 8.595908 7.012236 4.869231 46 H 4.623418 5.495614 6.406837 4.581180 3.752841 47 H 8.325726 8.684208 10.451337 8.743538 6.885282 48 H 7.091713 7.745726 8.755705 6.963848 6.163870 16 17 18 19 20 16 C 0.000000 17 C 2.368701 0.000000 18 C 6.686052 6.884076 0.000000 19 C 1.385103 2.784757 8.043367 0.000000 20 C 2.755866 1.393042 8.215341 2.425521 0.000000 21 C 3.858254 4.375022 6.859705 4.636243 5.080581 22 C 6.690100 7.344793 1.372857 8.038198 8.606154 23 C 2.362133 2.383191 8.695004 1.384641 1.383712 24 C 7.974407 7.884345 1.474071 9.325210 9.249982 25 C 5.020576 4.465797 7.293615 5.718856 5.223176 26 C 9.150940 9.208908 2.513288 10.519379 10.575207 27 C 8.235158 7.733902 2.493394 9.534191 9.097624 28 C 10.363771 10.225513 3.785448 11.725187 11.604843 29 C 9.561894 8.914204 3.773392 10.846717 10.270311 30 C 10.556401 10.100793 4.284537 11.882091 11.473933 31 C 11.908359 11.328987 5.712480 13.221111 12.693940 32 H 2.756753 3.869747 4.311403 3.985090 4.837791 33 H 4.160714 4.513355 3.666090 5.495401 5.773353 34 H 2.920929 4.136816 4.824970 4.197278 5.136249 35 H 4.566281 3.867150 4.152071 5.579991 5.008074 36 H 3.362246 3.040653 5.376187 4.141779 3.873021 37 H 4.542878 4.658942 4.302586 5.502003 5.598596 38 H 4.063733 2.940490 4.989824 5.125211 4.265031 39 H 3.351077 1.081219 6.697358 3.865940 2.141001 40 H 2.152827 3.866431 8.684651 1.081736 3.410248 41 H 3.838061 2.163829 8.985056 3.400566 1.082246 42 H 3.775859 4.845215 7.131475 4.479790 5.428170 43 H 7.604747 8.381931 2.217477 8.940442 9.628757 44 H 5.914206 5.036294 7.997605 6.515414 5.707116 45 H 9.233735 9.558571 2.743870 10.606635 10.901470 46 H 7.522699 6.827269 2.688936 8.772571 8.172171 47 H 11.268191 11.230273 4.656001 12.639557 12.609895 48 H 9.931830 9.034119 4.638565 11.162334 10.355815 21 22 23 24 25 21 C 0.000000 22 C 6.902396 0.000000 23 C 5.169387 8.879202 0.000000 24 C 7.863816 2.540076 9.867152 0.000000 25 C 2.101879 7.697872 5.779842 7.997173 0.000000 26 C 8.789666 3.025015 11.139066 1.405676 8.984685 27 C 8.175709 3.783785 9.886235 1.404759 7.976783 28 C 9.856263 4.409031 12.263545 2.429853 9.838950 29 C 9.311060 4.964283 11.133131 2.430213 8.923910 30 C 10.101000 5.223195 12.268684 2.810562 9.817456 31 C 11.336462 6.626804 13.549784 4.238515 10.905407 32 H 4.998888 4.211957 4.852738 5.697100 6.105768 33 H 3.196609 3.860100 6.152398 4.706462 3.874932 34 H 2.649370 4.641031 5.128548 6.097648 4.152364 35 H 6.468147 4.915641 5.732679 4.962467 6.614198 36 H 6.224199 5.796912 4.327661 6.436675 6.694188 37 H 7.056886 4.633947 5.942397 5.364665 7.668396 38 H 3.715973 5.718456 5.167977 5.697037 3.196125 39 H 4.742180 7.347892 3.363700 7.531282 4.388338 40 H 5.149962 8.528948 2.161098 10.028980 6.465006 41 H 5.857770 9.478858 2.144793 9.925523 5.686848 42 H 1.078898 6.969352 5.243643 8.249615 3.158450 43 H 7.640328 1.078149 9.845489 2.947165 8.504377 44 H 3.144806 8.514693 6.393138 8.560795 1.079292 45 H 8.830778 2.726513 11.344761 2.165280 9.246685 46 H 7.695344 4.058956 9.024880 2.149921 7.410302 47 H 10.633996 5.062844 13.229817 3.409722 10.669806 48 H 9.725041 5.904359 11.319405 3.410197 9.133931 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385601 2.789866 0.000000 29 C 2.789826 1.387173 2.427205 0.000000 30 C 2.415127 2.415110 1.404476 1.402834 0.000000 31 C 3.720506 3.721377 2.454539 2.454027 1.427954 32 H 6.817543 6.161791 8.089722 7.543875 8.414922 33 H 5.690672 5.142371 6.822882 6.371481 7.125659 34 H 7.047416 6.655073 8.289391 7.958033 8.701035 35 H 6.337465 4.714212 7.278436 5.912576 7.103025 36 H 7.760670 6.385283 8.824018 7.637244 8.776878 37 H 6.590367 5.486796 7.678573 6.751487 7.755326 38 H 6.950555 5.468858 7.831496 6.545905 7.660849 39 H 8.885921 7.205631 9.796681 8.295507 9.539936 40 H 11.164715 10.343480 12.417847 11.682523 12.663059 41 H 11.278966 9.642422 12.237627 10.740990 11.999260 42 H 9.112434 8.710728 10.257085 9.901187 10.625316 43 H 2.915308 4.323838 4.249814 5.321733 5.297992 44 H 9.540636 8.400777 10.283491 9.230766 10.146284 45 H 1.082510 3.403397 2.127292 3.872198 3.387937 46 H 3.394117 1.081427 3.871282 2.141683 3.395502 47 H 2.144391 3.872571 1.082709 3.408832 2.159561 48 H 3.872666 2.146125 3.409062 1.082842 2.157940 31 32 33 34 35 31 C 0.000000 32 H 9.815980 0.000000 33 H 8.448535 3.258115 0.000000 34 H 10.066843 2.636775 1.772162 0.000000 35 H 8.344692 3.059271 4.296776 4.782829 0.000000 36 H 10.058914 2.489686 4.737613 4.556255 1.773191 37 H 9.062888 2.465524 4.862196 4.900635 1.770955 38 H 8.836394 4.055807 2.615748 3.478640 3.520962 39 H 10.700464 4.334732 4.558428 4.597672 3.579646 40 H 14.027989 4.508235 6.171004 4.678959 6.444864 41 H 13.158775 5.813808 6.623591 6.131632 5.565432 42 H 11.905611 4.959688 3.581310 2.550619 6.894093 43 H 6.630530 5.140006 4.707325 5.424763 5.966574 44 H 11.139523 7.040803 4.769754 5.203663 7.220929 45 H 4.579893 6.846812 5.790984 6.982844 6.826821 46 H 4.593028 5.607690 4.773869 6.240576 3.803490 47 H 2.678428 8.961858 7.651264 9.076616 8.313522 48 H 2.677913 8.073295 6.927755 8.535234 6.095452 36 37 38 39 40 36 H 0.000000 37 H 1.768169 0.000000 38 H 4.031785 4.842827 0.000000 39 H 3.210889 4.743894 2.452507 0.000000 40 H 4.936322 6.139954 6.102141 4.947614 0.000000 41 H 4.543135 6.305051 4.806259 2.485918 4.298578 42 H 6.475479 7.226391 4.540476 5.390816 4.780146 43 H 6.823359 5.584665 6.717572 8.407870 9.362033 44 H 7.394340 8.425000 3.725708 4.796719 7.296194 45 H 8.090285 6.859574 7.402701 9.346644 11.164377 46 H 5.526471 4.802989 4.678322 6.245051 9.632551 47 H 9.821793 8.624094 8.815262 10.828656 13.294057 48 H 7.862089 7.115855 6.703966 8.312693 12.054357 41 42 43 44 45 41 H 0.000000 42 H 6.295162 0.000000 43 H 10.521077 7.634849 0.000000 44 H 5.990263 4.172298 9.322163 0.000000 45 H 11.677616 9.034428 2.253202 9.880338 0.000000 46 H 8.666622 8.283601 4.804377 7.815944 4.298956 47 H 13.266005 10.989560 4.692661 11.115752 2.446530 48 H 10.723943 10.395840 6.341568 9.336142 4.955019 46 47 48 46 H 0.000000 47 H 4.953986 0.000000 48 H 2.469277 4.304754 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700447 0.0614262 0.0587181 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.5222024899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.68D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000005 -0.000103 0.000011 Rot= 1.000000 -0.000001 -0.000003 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3513 3337. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3411 3199. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82533038 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004120 0.000012856 -0.000002290 2 9 -0.000001228 0.000000090 -0.000005675 3 9 -0.000006274 -0.000000597 0.000002336 4 8 0.000020896 -0.000010702 0.000001595 5 7 0.000009180 0.000034012 0.000013564 6 7 -0.000001630 -0.000004096 0.000003382 7 7 -0.000012763 -0.000016045 -0.000032976 8 7 -0.000033983 0.000002171 -0.000013877 9 7 0.000006570 0.000001066 -0.000002359 10 6 -0.000010533 -0.000010500 -0.000003976 11 6 0.000006581 -0.000014906 -0.000007457 12 6 0.000003127 0.000006344 0.000003522 13 6 0.000011880 0.000001417 -0.000013068 14 6 0.000001609 0.000001437 -0.000001062 15 6 -0.000027468 -0.000003233 0.000018509 16 6 -0.000010664 -0.000006341 0.000016462 17 6 0.000008145 0.000001862 0.000006354 18 6 0.000025843 0.000015219 0.000005070 19 6 0.000004427 0.000001534 0.000001224 20 6 -0.000004751 -0.000003590 0.000003216 21 6 -0.000000720 -0.000009116 0.000005057 22 6 -0.000003174 -0.000008013 -0.000019784 23 6 -0.000002568 -0.000001115 -0.000001036 24 6 -0.000012260 -0.000003497 -0.000000647 25 6 0.000034716 0.000004040 0.000037491 26 6 -0.000002177 0.000005723 -0.000020308 27 6 0.000003435 0.000003007 0.000002820 28 6 -0.000015064 -0.000005743 0.000005983 29 6 0.000010898 -0.000001451 0.000006754 30 6 0.000001975 0.000002085 -0.000015104 31 6 -0.000004138 0.000001623 -0.000001741 32 1 0.000006210 -0.000004945 0.000003095 33 1 0.000003687 -0.000003221 0.000001671 34 1 -0.000002067 0.000006474 -0.000001782 35 1 -0.000003566 -0.000002041 0.000004271 36 1 -0.000003621 -0.000001448 -0.000003733 37 1 0.000000556 -0.000004502 -0.000003044 38 1 -0.000006540 0.000024590 -0.000013914 39 1 -0.000001984 0.000001260 0.000000603 40 1 -0.000004129 -0.000000288 -0.000001754 41 1 -0.000000883 0.000000492 0.000001777 42 1 0.000001465 -0.000000996 0.000006856 43 1 -0.000014766 -0.000009608 0.000008101 44 1 0.000000420 -0.000002046 0.000000076 45 1 0.000017769 0.000002175 0.000004759 46 1 0.000003522 -0.000002347 0.000002813 47 1 -0.000000038 -0.000001419 -0.000001426 48 1 -0.000000041 0.000002328 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037491 RMS 0.000010294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028537 RMS 0.000007332 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.36D-07 DEPred=-1.38D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 4.15D-03 DXMaxT set to 1.96D-01 ITU= 0 0 0 0 1 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 -1 ITU= 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00203 0.00294 0.00362 0.00497 Eigenvalues --- 0.00690 0.00877 0.01161 0.01414 0.01500 Eigenvalues --- 0.01593 0.01704 0.01790 0.01979 0.02047 Eigenvalues --- 0.02091 0.02107 0.02123 0.02137 0.02158 Eigenvalues --- 0.02163 0.02165 0.02185 0.02189 0.02225 Eigenvalues --- 0.02241 0.02279 0.02283 0.02321 0.02426 Eigenvalues --- 0.02475 0.02527 0.02873 0.03543 0.04030 Eigenvalues --- 0.04723 0.04900 0.05325 0.05465 0.05565 Eigenvalues --- 0.05635 0.05889 0.06167 0.06354 0.06438 Eigenvalues --- 0.07795 0.08218 0.08611 0.09378 0.12521 Eigenvalues --- 0.13056 0.14121 0.14944 0.15599 0.15720 Eigenvalues --- 0.15850 0.15985 0.15996 0.16011 0.16014 Eigenvalues --- 0.16041 0.16052 0.16131 0.17063 0.17662 Eigenvalues --- 0.17980 0.18760 0.19550 0.20353 0.21806 Eigenvalues --- 0.21945 0.22366 0.22606 0.23053 0.23190 Eigenvalues --- 0.23953 0.23996 0.24657 0.24825 0.25017 Eigenvalues --- 0.25158 0.25278 0.25465 0.26254 0.26621 Eigenvalues --- 0.28133 0.28857 0.29352 0.29684 0.31388 Eigenvalues --- 0.31675 0.32240 0.32661 0.33153 0.34585 Eigenvalues --- 0.34683 0.34831 0.34933 0.35181 0.35442 Eigenvalues --- 0.35612 0.35636 0.35671 0.35742 0.35784 Eigenvalues --- 0.35869 0.35939 0.36172 0.36213 0.36341 Eigenvalues --- 0.38044 0.38988 0.40534 0.41328 0.42320 Eigenvalues --- 0.42692 0.43091 0.43875 0.44167 0.44786 Eigenvalues --- 0.45483 0.45736 0.46258 0.47098 0.47488 Eigenvalues --- 0.47648 0.48129 0.48837 0.49570 0.50137 Eigenvalues --- 0.51144 0.51343 0.53790 0.54888 0.58168 Eigenvalues --- 0.62171 0.65518 1.29070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.22419291D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72334 0.82676 -0.62091 0.10045 -0.07732 RFO-DIIS coefs: 0.04768 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048729 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33030 -0.00001 -0.00001 -0.00003 -0.00004 3.33027 R2 3.25321 -0.00000 0.00000 -0.00001 -0.00000 3.25320 R3 2.57899 -0.00001 -0.00001 0.00000 -0.00001 2.57898 R4 2.56448 0.00001 0.00002 0.00000 0.00002 2.56450 R5 2.68175 0.00002 0.00004 0.00001 0.00005 2.68180 R6 1.84158 0.00003 -0.00001 0.00004 0.00003 1.84161 R7 2.57235 -0.00000 0.00001 0.00001 0.00003 2.57237 R8 2.75864 0.00001 -0.00002 0.00002 -0.00000 2.75864 R9 2.54197 0.00001 0.00000 -0.00002 -0.00002 2.54195 R10 2.45198 0.00001 0.00001 0.00000 0.00001 2.45199 R11 2.61381 0.00001 -0.00000 0.00002 0.00002 2.61383 R12 2.50175 -0.00000 -0.00000 -0.00001 -0.00001 2.50174 R13 2.50645 0.00001 0.00000 0.00002 0.00003 2.50648 R14 2.56644 0.00001 -0.00000 0.00001 0.00001 2.56645 R15 2.18650 0.00001 0.00001 -0.00000 0.00001 2.18650 R16 2.97131 0.00002 -0.00002 0.00003 0.00001 2.97133 R17 2.93624 0.00002 0.00001 0.00004 0.00004 2.93628 R18 2.91749 0.00001 0.00003 -0.00002 0.00001 2.91750 R19 2.90859 0.00001 0.00001 0.00001 0.00002 2.90861 R20 2.85807 -0.00000 0.00001 -0.00001 0.00000 2.85807 R21 2.06204 0.00000 -0.00001 0.00002 0.00001 2.06205 R22 2.06019 0.00000 -0.00000 0.00001 0.00000 2.06019 R23 2.05525 -0.00000 -0.00000 0.00000 -0.00000 2.05524 R24 2.63740 0.00002 -0.00000 0.00003 0.00003 2.63743 R25 2.64403 -0.00000 0.00001 -0.00002 -0.00001 2.64402 R26 2.05830 -0.00001 0.00000 -0.00002 -0.00001 2.05829 R27 2.06237 0.00000 -0.00001 0.00002 0.00001 2.06238 R28 2.06343 0.00000 -0.00001 0.00001 0.00000 2.06343 R29 2.61747 0.00000 -0.00001 0.00002 0.00001 2.61748 R30 2.63247 0.00001 -0.00000 0.00002 0.00001 2.63248 R31 2.04321 -0.00000 -0.00001 0.00001 -0.00000 2.04321 R32 2.59432 0.00001 0.00001 0.00000 0.00001 2.59433 R33 2.78559 0.00001 0.00003 -0.00003 -0.00000 2.78559 R34 2.61659 -0.00000 0.00001 -0.00003 -0.00001 2.61658 R35 2.04419 0.00000 0.00000 -0.00000 0.00000 2.04419 R36 2.61484 0.00000 -0.00000 0.00000 -0.00000 2.61484 R37 2.04515 -0.00000 0.00000 -0.00001 -0.00000 2.04515 R38 2.03882 0.00000 -0.00001 0.00002 0.00001 2.03883 R39 2.03741 -0.00000 -0.00001 0.00001 0.00000 2.03741 R40 2.65634 0.00001 0.00001 -0.00002 -0.00001 2.65633 R41 2.65461 0.00000 0.00003 -0.00003 0.00000 2.65461 R42 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R43 2.61841 -0.00001 -0.00001 -0.00000 -0.00002 2.61839 R44 2.04565 0.00000 -0.00002 0.00003 0.00001 2.04566 R45 2.62138 0.00001 -0.00001 0.00003 0.00002 2.62139 R46 2.04360 -0.00000 -0.00001 0.00001 -0.00000 2.04360 R47 2.65408 0.00000 0.00002 -0.00002 0.00001 2.65408 R48 2.04602 -0.00000 -0.00000 0.00000 0.00000 2.04602 R49 2.65097 -0.00001 0.00001 -0.00003 -0.00002 2.65095 R50 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R51 2.69844 0.00000 -0.00004 0.00003 -0.00001 2.69844 A1 1.55919 0.00001 0.00000 0.00001 0.00001 1.55921 A2 1.88851 0.00002 0.00001 0.00004 0.00005 1.88856 A3 2.10585 0.00000 -0.00005 0.00001 -0.00004 2.10580 A4 1.90583 0.00001 0.00001 0.00001 0.00002 1.90585 A5 2.27150 -0.00001 0.00004 -0.00001 0.00002 2.27152 A6 1.96534 0.00002 0.00000 0.00005 0.00005 1.96539 A7 1.79804 -0.00001 -0.00001 -0.00002 -0.00003 1.79801 A8 1.79877 -0.00001 0.00001 -0.00004 -0.00003 1.79874 A9 1.87125 -0.00000 0.00001 -0.00003 -0.00002 1.87123 A10 1.90231 -0.00000 0.00003 -0.00007 -0.00004 1.90227 A11 1.92499 0.00001 0.00001 0.00002 0.00002 1.92502 A12 1.92172 0.00000 -0.00010 0.00010 -0.00001 1.92171 A13 1.90891 -0.00001 0.00002 0.00000 0.00002 1.90893 A14 1.93366 0.00000 0.00005 -0.00002 0.00003 1.93369 A15 1.95002 -0.00000 0.00007 -0.00004 0.00003 1.95004 A16 1.98265 -0.00001 -0.00004 0.00000 -0.00003 1.98261 A17 1.85319 0.00000 -0.00005 0.00009 0.00004 1.85323 A18 1.92240 0.00001 -0.00001 0.00005 0.00004 1.92244 A19 1.88744 -0.00000 0.00001 -0.00004 -0.00003 1.88741 A20 1.86232 -0.00000 0.00002 -0.00007 -0.00005 1.86227 A21 1.96095 0.00002 0.00004 0.00003 0.00006 1.96101 A22 1.88622 -0.00000 -0.00002 0.00004 0.00001 1.88623 A23 1.87161 -0.00001 0.00002 -0.00005 -0.00003 1.87158 A24 1.89733 -0.00001 -0.00004 0.00001 -0.00003 1.89731 A25 1.94499 -0.00000 0.00002 -0.00003 -0.00000 1.94499 A26 1.90112 0.00000 -0.00002 -0.00000 -0.00002 1.90110 A27 2.15129 -0.00000 -0.00001 -0.00001 -0.00001 2.15127 A28 2.10922 0.00001 0.00000 0.00002 0.00002 2.10924 A29 2.02265 -0.00001 0.00000 -0.00001 -0.00001 2.02264 A30 1.93464 -0.00000 0.00003 -0.00003 0.00000 1.93464 A31 1.93247 0.00000 -0.00000 0.00000 -0.00000 1.93247 A32 1.91370 0.00001 -0.00004 0.00007 0.00002 1.91373 A33 1.89919 -0.00000 0.00001 -0.00002 -0.00002 1.89917 A34 1.89496 -0.00000 0.00001 -0.00002 -0.00001 1.89495 A35 1.88786 -0.00000 -0.00000 0.00000 -0.00000 1.88785 A36 1.97701 -0.00001 -0.00000 -0.00003 -0.00003 1.97698 A37 2.10095 0.00001 0.00002 0.00001 0.00004 2.10098 A38 2.20459 0.00000 -0.00002 0.00001 -0.00001 2.20458 A39 2.08506 -0.00000 -0.00001 -0.00000 -0.00001 2.08505 A40 2.03268 -0.00000 0.00001 -0.00001 0.00000 2.03268 A41 2.16544 0.00000 -0.00000 0.00001 0.00001 2.16545 A42 2.13607 0.00000 0.00000 -0.00001 -0.00001 2.13607 A43 2.06487 0.00000 -0.00001 0.00001 -0.00000 2.06487 A44 2.08221 -0.00000 0.00001 0.00000 0.00001 2.08222 A45 1.99637 -0.00002 -0.00000 -0.00006 -0.00006 1.99631 A46 2.08296 -0.00000 0.00001 -0.00005 -0.00004 2.08292 A47 2.20382 0.00003 -0.00001 0.00011 0.00010 2.20392 A48 2.04278 0.00000 -0.00000 0.00000 0.00000 2.04278 A49 2.11287 0.00000 0.00001 0.00001 0.00002 2.11289 A50 2.12754 -0.00001 -0.00001 -0.00001 -0.00002 2.12752 A51 2.06375 0.00001 -0.00001 0.00003 0.00002 2.06377 A52 2.11858 -0.00000 0.00001 -0.00002 -0.00001 2.11858 A53 2.10085 -0.00000 -0.00000 -0.00001 -0.00001 2.10084 A54 1.92582 -0.00000 -0.00001 0.00002 0.00000 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0.00597 D25 -3.13869 0.00000 0.00003 -0.00003 -0.00000 -3.13869 D26 0.00378 -0.00001 -0.00013 -0.00005 -0.00018 0.00360 D27 3.13991 -0.00001 -0.00008 -0.00006 -0.00013 3.13978 D28 -0.00648 0.00002 0.00018 0.00016 0.00034 -0.00613 D29 3.13861 -0.00000 -0.00001 -0.00001 -0.00002 3.13859 D30 -0.92435 -0.00000 -0.00007 0.00002 -0.00005 -0.92440 D31 1.26353 0.00000 -0.00006 0.00006 -0.00000 1.26353 D32 -2.97838 -0.00000 -0.00009 0.00003 -0.00005 -2.97843 D33 -2.99155 -0.00000 -0.00005 0.00007 0.00001 -2.99154 D34 -0.80368 0.00000 -0.00004 0.00010 0.00006 -0.80361 D35 1.23760 -0.00000 -0.00007 0.00008 0.00001 1.23761 D36 1.16295 -0.00000 -0.00005 0.00003 -0.00003 1.16292 D37 -2.93236 0.00001 -0.00004 0.00006 0.00002 -2.93234 D38 -0.89108 0.00000 -0.00007 0.00004 -0.00003 -0.89111 D39 1.14210 0.00000 0.00013 -0.00003 0.00010 1.14220 D40 -0.94470 -0.00000 0.00016 -0.00010 0.00006 -0.94464 D41 -3.04013 0.00000 0.00020 -0.00009 0.00010 -3.04002 D42 -3.09306 0.00000 0.00009 -0.00005 0.00005 -3.09301 D43 1.10332 -0.00000 0.00013 -0.00012 0.00001 1.10333 D44 -0.99210 0.00000 0.00016 -0.00011 0.00005 -0.99205 D45 -0.97912 -0.00000 0.00007 0.00001 0.00008 -0.97904 D46 -3.06592 -0.00001 0.00011 -0.00006 0.00004 -3.06588 D47 1.12184 -0.00000 0.00014 -0.00006 0.00009 1.12192 D48 -3.10460 -0.00000 -0.00004 -0.00002 -0.00006 -3.10467 D49 0.04645 -0.00000 -0.00008 -0.00004 -0.00013 0.04632 D50 1.12471 -0.00000 -0.00006 -0.00000 -0.00006 1.12465 D51 -2.00743 -0.00000 -0.00011 -0.00002 -0.00013 -2.00755 D52 -0.99678 0.00000 0.00003 -0.00011 -0.00008 -0.99686 D53 2.15427 -0.00000 -0.00001 -0.00013 -0.00015 2.15413 D54 1.12836 -0.00000 -0.00003 0.00000 -0.00003 1.12833 D55 -0.98117 -0.00000 -0.00006 0.00005 -0.00001 -0.98118 D56 -3.06292 -0.00000 -0.00003 0.00001 -0.00002 -3.06294 D57 -1.09245 -0.00000 -0.00003 -0.00001 -0.00004 -1.09249 D58 3.08121 0.00000 -0.00006 0.00004 -0.00002 3.08119 D59 0.99946 -0.00000 -0.00003 -0.00000 -0.00003 0.99943 D60 -3.12148 0.00000 -0.00005 0.00007 0.00002 -3.12146 D61 1.05218 0.00000 -0.00008 0.00012 0.00004 1.05222 D62 -1.02957 0.00000 -0.00005 0.00007 0.00003 -1.02954 D63 1.92091 -0.00000 -0.00022 0.00002 -0.00020 1.92070 D64 -1.26171 -0.00000 -0.00010 -0.00012 -0.00022 -1.26193 D65 -2.15974 0.00000 -0.00017 0.00001 -0.00016 -2.15990 D66 0.94083 -0.00000 -0.00005 -0.00013 -0.00018 0.94065 D67 -0.11504 -0.00000 -0.00015 -0.00005 -0.00020 -0.11524 D68 2.98553 -0.00000 -0.00003 -0.00019 -0.00022 2.98531 D69 0.00635 -0.00000 0.00000 -0.00004 -0.00004 0.00631 D70 -3.13562 -0.00000 -0.00000 -0.00004 -0.00005 -3.13566 D71 3.13891 -0.00000 0.00005 -0.00002 0.00003 3.13894 D72 -0.00305 -0.00000 0.00004 -0.00003 0.00002 -0.00303 D73 3.13574 -0.00000 0.00002 0.00001 0.00002 3.13577 D74 0.00319 -0.00000 0.00001 0.00002 0.00003 0.00322 D75 0.00294 -0.00000 -0.00002 -0.00001 -0.00004 0.00290 D76 -3.12961 -0.00000 -0.00003 -0.00000 -0.00004 -3.12965 D77 -3.14059 0.00000 -0.00003 0.00003 -0.00000 -3.14060 D78 0.00148 0.00000 -0.00002 0.00001 -0.00001 0.00147 D79 0.00136 0.00000 -0.00003 0.00003 0.00000 0.00136 D80 -3.13975 0.00000 -0.00001 0.00001 -0.00000 -3.13976 D81 -0.00122 0.00000 -0.00001 0.00004 0.00003 -0.00118 D82 -3.14032 -0.00000 0.00001 -0.00001 -0.00000 -3.14032 D83 3.13125 0.00000 0.00000 0.00003 0.00003 3.13128 D84 -0.00786 0.00000 0.00002 -0.00003 -0.00001 -0.00786 D85 -0.00217 -0.00001 -0.00017 -0.00006 -0.00023 -0.00240 D86 3.12536 -0.00000 -0.00016 -0.00001 -0.00017 3.12519 D87 -3.13432 -0.00000 -0.00005 -0.00002 -0.00006 -3.13439 D88 -0.00679 0.00000 -0.00004 0.00004 -0.00000 -0.00679 D89 3.05367 0.00000 -0.00055 -0.00001 -0.00056 3.05311 D90 -0.08879 0.00000 -0.00065 0.00009 -0.00056 -0.08934 D91 -0.09779 -0.00000 -0.00068 -0.00006 -0.00074 -0.09853 D92 3.04294 -0.00000 -0.00077 0.00004 -0.00073 3.04221 D93 -3.14144 0.00000 -0.00000 0.00002 0.00002 -3.14141 D94 0.00060 -0.00000 -0.00001 0.00000 -0.00001 0.00059 D95 -0.00032 0.00000 -0.00001 0.00004 0.00003 -0.00030 D96 -3.14148 -0.00000 -0.00002 0.00002 -0.00000 -3.14148 D97 3.14138 -0.00000 0.00002 -0.00006 -0.00004 3.14134 D98 -0.00066 -0.00000 0.00003 -0.00004 -0.00001 -0.00067 D99 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D100 3.13847 0.00000 0.00001 0.00002 0.00003 3.13850 D101 3.13548 -0.00000 -0.00021 0.00008 -0.00013 3.13535 D102 -0.01176 0.00000 -0.00033 0.00014 -0.00019 -0.01195 D103 -0.00527 -0.00000 -0.00012 -0.00001 -0.00014 -0.00541 D104 3.13068 0.00000 -0.00024 0.00004 -0.00019 3.13048 D105 -3.13574 -0.00000 0.00022 -0.00012 0.00010 -3.13565 D106 0.00399 -0.00000 0.00017 -0.00010 0.00007 0.00406 D107 0.00501 -0.00000 0.00013 -0.00002 0.00010 0.00512 D108 -3.13844 -0.00000 0.00008 -0.00001 0.00008 -3.13836 D109 0.00212 0.00000 0.00002 0.00005 0.00007 0.00219 D110 3.14074 0.00000 0.00001 0.00003 0.00004 3.14078 D111 -3.13393 -0.00000 0.00013 -0.00000 0.00013 -3.13380 D112 0.00469 -0.00000 0.00012 -0.00002 0.00009 0.00479 D113 -0.00161 0.00000 -0.00003 0.00002 -0.00001 -0.00162 D114 3.13942 0.00000 -0.00007 0.00007 -0.00001 3.13941 D115 -3.14133 0.00000 0.00002 0.00000 0.00002 -3.14131 D116 -0.00030 0.00000 -0.00003 0.00005 0.00002 -0.00028 D117 0.00140 -0.00000 0.00008 -0.00005 0.00003 0.00143 D118 3.14125 -0.00000 0.00009 -0.00006 0.00003 3.14127 D119 -3.13723 -0.00000 0.00009 -0.00003 0.00006 -3.13717 D120 0.00262 -0.00000 0.00011 -0.00005 0.00006 0.00268 D121 -0.00165 0.00000 -0.00007 0.00001 -0.00006 -0.00171 D122 -3.14149 0.00000 -0.00009 0.00003 -0.00006 -3.14155 D123 3.14050 -0.00000 -0.00003 -0.00003 -0.00006 3.14044 D124 0.00066 -0.00000 -0.00005 -0.00002 -0.00006 0.00060 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.005990D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754709 -1.740692 2.527967 2 9 0 -3.580335 -1.178424 1.733499 3 9 0 -7.060149 -1.177443 -1.414034 4 8 0 -0.920954 0.326982 -1.293713 5 7 0 -2.146187 2.070672 0.752175 6 7 0 1.561911 -1.009133 0.202137 7 7 0 -1.833840 2.817005 -0.342542 8 7 0 -3.461020 3.823031 0.849790 9 7 0 8.726997 0.882493 -1.624264 10 6 0 -1.589666 -0.195599 -0.156299 11 6 0 -0.887465 -1.552983 0.213473 12 6 0 -1.454072 0.813105 1.017780 13 6 0 -3.075260 -0.459869 -0.482982 14 6 0 -0.812256 -2.503340 -0.994916 15 6 0 0.484828 -1.377831 0.824676 16 6 0 -3.992568 -0.934938 0.455498 17 6 0 -3.577072 -0.239194 -1.770274 18 6 0 2.668658 -0.971585 1.030920 19 6 0 -5.326760 -1.184192 0.179215 20 6 0 -4.909644 -0.473333 -2.101967 21 6 0 -3.117655 2.689539 1.446913 22 6 0 2.417014 -1.339507 2.329404 23 6 0 -5.757639 -0.942377 -1.114261 24 6 0 3.973487 -0.568969 0.475758 25 6 0 -2.651736 3.852975 -0.240450 26 6 0 5.104855 -0.413159 1.295296 27 6 0 4.107616 -0.332376 -0.902424 28 6 0 6.328139 -0.041397 0.761219 29 6 0 5.327095 0.040555 -1.448379 30 6 0 6.448904 0.188110 -0.619108 31 6 0 7.707239 0.571799 -1.174463 32 1 0 -1.512689 -2.021114 0.975470 33 1 0 -0.397203 1.034029 1.168684 34 1 0 -1.864821 0.407709 1.939619 35 1 0 -0.179439 -2.086326 -1.777216 36 1 0 -1.806817 -2.684699 -1.406060 37 1 0 -0.393010 -3.461962 -0.682559 38 1 0 -1.099392 1.283983 -1.338839 39 1 0 -2.897272 0.118261 -2.531281 40 1 0 -5.996315 -1.551029 0.945557 41 1 0 -5.280337 -0.298110 -3.103535 42 1 0 -3.531433 2.292080 2.360613 43 1 0 3.098444 -1.408703 3.162034 44 1 0 -2.658889 4.647592 -0.970795 45 1 0 5.035032 -0.577320 2.363010 46 1 0 3.243559 -0.446076 -1.542701 47 1 0 7.189946 0.075121 1.406177 48 1 0 5.415065 0.217459 -2.513044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442964 0.000000 3 F 8.770897 4.692128 0.000000 4 O 4.657077 4.301461 6.321984 0.000000 5 N 5.108339 3.684618 6.276125 2.954202 0.000000 6 N 2.568315 5.368093 8.773839 3.191769 4.851570 7 N 5.976036 4.829456 6.664684 2.817499 1.361241 8 N 7.179391 5.080327 6.563792 4.823784 2.192960 9 N 9.363734 12.922553 15.922359 9.669583 11.193094 10 C 3.884417 2.915484 5.698429 1.419146 2.504202 11 C 2.844091 3.114855 6.394673 2.409771 3.873688 12 C 3.698819 2.999907 6.426827 2.421472 1.459809 13 C 5.037359 2.384159 4.154649 2.432581 2.965203 14 C 3.930359 4.106326 6.400768 2.848125 5.074770 15 C 1.762301 4.170285 7.872653 3.061076 4.338165 16 C 5.242233 1.364737 3.600557 3.753264 3.539892 17 C 6.284402 3.627477 3.624782 2.757286 3.707515 18 C 2.548701 6.291765 10.033437 4.469397 5.702259 19 C 6.542980 2.337911 2.354385 4.885108 4.586771 20 C 7.424782 4.120075 2.365099 4.147701 4.717498 21 C 5.982544 3.906065 6.219471 4.232990 1.345142 22 C 1.721521 6.029034 10.190987 5.200596 5.910988 23 C 7.504252 3.592507 1.357075 5.003698 5.060102 24 C 3.993123 7.682030 11.210829 5.281034 6.670421 25 C 7.110353 5.483954 6.790914 4.066644 2.101782 26 C 4.712281 8.729845 12.486470 6.600088 7.683879 27 C 4.999292 8.171199 11.211372 5.086687 6.900898 28 C 6.088688 10.020779 13.611340 7.543726 8.733562 29 C 6.315923 9.536906 12.447029 6.256523 8.050699 30 C 6.785884 10.391718 13.601145 7.401972 8.905057 31 C 8.209341 11.786808 14.872558 8.632490 10.151283 32 H 2.762241 2.357944 6.098838 3.318568 4.146552 33 H 3.297518 3.917435 7.480367 2.614886 2.075345 34 H 3.438563 2.345483 6.383661 3.369248 2.062677 35 H 4.418902 4.971469 6.949975 2.570540 5.248481 36 H 4.788437 3.907821 5.465290 3.141273 5.233231 37 H 3.819359 4.605532 7.085537 3.874059 5.978473 38 H 5.247718 4.653793 6.449411 0.974540 2.467185 39 H 6.510657 4.509580 4.500737 2.341147 3.893215 40 H 6.936593 2.568394 2.615144 5.856667 5.289386 41 H 8.379537 5.202101 2.606794 4.761345 5.504592 42 H 5.887467 3.527048 6.223937 4.902071 2.134244 43 H 2.450582 6.833727 11.144097 6.246747 6.739408 44 H 8.043890 6.488816 7.314273 4.668229 3.141975 45 H 4.438673 8.659225 12.685410 7.047210 7.821545 46 H 4.943759 7.604956 10.330434 4.242969 6.375723 47 H 6.779961 10.847925 14.580388 8.552166 9.569395 48 H 7.138982 10.044841 12.600974 6.453209 8.442072 6 7 8 9 10 6 N 0.000000 7 N 5.144621 0.000000 8 N 6.999935 2.254209 0.000000 9 N 7.632329 10.812790 12.779494 0.000000 10 C 3.274561 3.028215 4.545719 10.476199 0.000000 11 C 2.509052 4.505726 5.994131 10.086957 1.572358 12 C 3.616901 2.451593 3.621562 10.518525 1.553812 13 C 4.719579 3.506957 4.502035 11.933052 1.543875 14 C 3.049961 5.456674 7.102243 10.141859 2.575522 15 C 1.297537 4.933079 6.528347 8.890429 2.581378 16 C 5.560749 4.401596 4.803777 13.015982 2.587442 17 C 5.558089 3.797055 4.835274 12.355955 2.560586 18 C 1.383178 6.042540 7.784221 6.869577 4.488314 19 C 6.890932 5.336880 5.385437 14.318931 3.880174 20 C 6.890355 4.835542 5.410187 13.712201 3.858110 21 C 6.093273 2.206032 1.326370 12.369047 3.637178 22 C 2.316380 6.518101 7.961930 7.770757 4.851879 23 C 7.437282 5.488597 5.642789 14.608043 4.341355 24 C 2.466640 6.771963 8.643000 5.395618 5.611379 25 C 6.449092 1.323862 1.358109 11.841211 4.186410 26 C 3.755348 7.827002 9.566503 4.829333 6.853545 27 C 2.856338 6.747812 8.810330 4.830698 5.747559 28 C 4.895510 8.718179 10.524698 3.506939 7.972280 29 C 4.242954 7.759545 9.839699 3.507011 7.040371 30 C 5.098091 8.694333 10.657246 2.584998 8.061019 31 C 6.493029 9.836932 11.806697 1.157047 9.383922 32 H 3.327959 5.024707 6.161641 10.956309 2.149263 33 H 2.991128 2.743489 4.155382 9.543298 2.165533 34 H 4.094969 3.318723 3.924283 11.185405 2.198309 35 H 2.847890 5.370101 7.251926 9.389456 2.861986 36 H 4.091716 5.603619 7.083488 11.123565 2.793685 37 H 3.258953 6.451126 8.051826 10.145720 3.518248 38 H 3.836081 1.970324 4.100506 9.838729 1.956510 39 H 5.350411 3.633825 5.047254 11.684621 2.729263 40 H 7.614007 6.169694 5.942846 15.142719 4.740236 41 H 7.632127 5.404199 5.993538 14.134620 4.724167 42 H 6.441985 3.234874 2.152057 12.966699 4.036564 43 H 3.358807 7.380114 8.703107 7.735557 5.870377 44 H 7.154680 2.103915 2.153566 12.010054 5.026245 45 H 4.113200 8.125445 9.686889 5.626723 7.097835 46 H 2.487857 6.153703 8.300643 5.642680 5.034374 47 H 5.856629 9.591906 11.304843 3.492556 8.921671 48 H 4.870680 8.000959 10.153506 3.493007 7.402102 11 12 13 14 15 11 C 0.000000 12 C 2.562485 0.000000 13 C 2.542910 2.549706 0.000000 14 C 1.539168 3.932135 3.091769 0.000000 15 C 1.512427 2.932035 3.902160 2.502022 0.000000 16 C 3.175251 3.133014 1.395668 3.831183 4.514368 17 C 3.591000 3.658922 1.399155 3.656740 4.952706 18 C 3.694896 4.492459 5.962075 4.308950 2.230848 19 C 4.454718 4.437352 2.456094 4.847626 5.850527 20 C 4.764959 4.829981 2.446683 4.704793 6.203522 21 C 4.949153 2.544144 3.693923 6.184124 5.468873 22 C 3.929671 4.619459 6.232844 4.778472 2.449289 23 C 5.084713 5.113512 2.797585 5.187259 6.551144 24 C 4.966481 5.626928 7.114487 5.367310 3.598159 25 C 5.704654 3.501192 4.340371 6.660004 6.191435 26 C 6.194953 6.678343 8.371304 6.680280 4.743071 27 C 5.261743 5.994304 7.196242 5.378363 4.147342 28 C 7.392554 7.833186 9.494581 7.754380 5.994528 29 C 6.627358 7.256928 8.472425 6.660981 5.534090 30 C 7.585967 8.094878 9.547151 7.753037 6.333000 31 C 8.961585 9.423045 10.853790 9.059278 7.743438 32 H 1.091187 2.835141 2.646922 2.146058 2.103954 33 H 2.800967 1.090208 3.483062 4.167303 2.591021 34 H 2.789107 1.087588 2.843738 4.265395 3.154695 35 H 2.179127 4.224144 3.564573 1.089198 2.777239 36 H 2.179191 4.270136 2.722295 1.091366 3.454811 37 H 2.166001 4.721568 4.030739 1.091921 2.717712 38 H 3.240827 2.429234 2.770842 3.813731 3.778334 39 H 3.790257 3.893773 2.135753 3.685173 4.993931 40 H 5.161037 5.121164 3.429857 5.616654 6.484584 41 H 5.645757 5.732394 3.428677 5.410458 7.059304 42 H 5.136661 2.882012 3.983384 6.453646 5.653114 43 H 4.960070 5.500878 7.231946 5.811372 3.506448 44 H 6.556490 4.484339 5.147571 7.385558 7.029396 45 H 6.375610 6.771366 8.595947 7.012561 4.869461 46 H 4.623284 5.496302 6.407079 4.580616 3.752765 47 H 8.325733 8.684154 10.451296 8.743509 6.885334 48 H 7.091561 7.746390 8.755886 6.963260 6.163811 16 17 18 19 20 16 C 0.000000 17 C 2.368703 0.000000 18 C 6.686133 6.884202 0.000000 19 C 1.385109 2.784768 8.043463 0.000000 20 C 2.755854 1.393050 8.215467 2.425510 0.000000 21 C 3.858136 4.374795 6.859905 4.636053 5.080308 22 C 6.690137 7.344870 1.372862 8.038250 8.606232 23 C 2.362133 2.383210 8.695121 1.384635 1.383712 24 C 7.974483 7.884438 1.474071 9.325290 9.250072 25 C 5.020586 4.465698 7.293788 5.718822 5.223058 26 C 9.150990 9.208900 2.513323 10.519444 10.575217 27 C 8.235291 7.734099 2.493393 9.534305 9.097789 28 C 10.363825 10.225497 3.785471 11.725245 11.604834 29 C 9.562032 8.914375 3.773413 10.846828 10.270447 30 C 10.556531 10.100889 4.284594 11.882204 11.474013 31 C 11.908505 11.329094 5.712534 13.221235 12.694026 32 H 2.756801 3.869887 4.311408 3.985172 4.837928 33 H 4.160783 4.513329 3.666192 5.495460 5.773337 34 H 2.921065 4.136858 4.824999 4.197402 5.136302 35 H 4.566252 3.867281 4.152099 5.579998 5.008199 36 H 3.362227 3.040881 5.376198 4.141813 3.873238 37 H 4.542889 4.659143 4.302534 5.502070 5.598805 38 H 4.063708 2.940256 4.990145 5.125135 4.264803 39 H 3.351081 1.081219 6.697508 3.865952 2.141013 40 H 2.152842 3.866444 8.684745 1.081737 3.410232 41 H 3.838048 2.163831 8.985199 3.400551 1.082245 42 H 3.775680 4.844962 7.131669 4.479527 5.427853 43 H 7.604751 8.382000 2.217529 8.940451 9.628816 44 H 5.914191 5.036160 7.997797 6.515348 5.706954 45 H 9.233854 9.558594 2.744018 10.606789 10.901533 46 H 7.522853 6.827562 2.688903 8.772695 8.172408 47 H 11.268213 11.230197 4.656013 12.639589 12.609836 48 H 9.931959 9.034311 4.638562 11.162422 10.355955 21 22 23 24 25 21 C 0.000000 22 C 6.902505 0.000000 23 C 5.169133 8.879273 0.000000 24 C 7.864180 2.540146 9.867239 0.000000 25 C 2.101870 7.697938 5.779756 7.997508 0.000000 26 C 8.789733 3.025226 11.139112 1.405671 8.984604 27 C 8.176546 3.783802 9.886366 1.404761 7.977733 28 C 9.856532 4.409217 12.263572 2.429857 9.839087 29 C 9.312016 4.964352 11.133244 2.430242 8.924987 30 C 10.101715 5.223359 12.268775 2.810621 9.818160 31 C 11.337317 6.626964 13.549881 4.238571 10.906276 32 H 4.998843 4.211922 4.852860 5.697066 6.105801 33 H 3.196715 3.860150 6.152422 4.706663 3.874924 34 H 2.649359 4.640992 5.128639 6.097756 4.152324 35 H 6.468154 4.915651 5.732752 4.962364 6.614318 36 H 6.224162 5.796893 4.327797 6.436573 6.694305 37 H 7.056863 4.633893 5.942552 5.364458 7.668482 38 H 3.716099 5.718725 5.167821 5.697394 3.196240 39 H 4.741948 7.347991 3.363717 7.531394 4.388199 40 H 5.149802 8.529002 2.161082 10.029063 6.464989 41 H 5.857458 9.478952 2.144786 9.925622 5.686678 42 H 1.078903 6.969463 5.243325 8.249976 3.158447 43 H 7.640492 1.078150 9.845525 2.947360 8.504512 44 H 3.144797 8.514779 6.393011 8.561159 1.079292 45 H 8.830511 2.726918 11.344886 2.165333 9.246184 46 H 7.696423 4.058891 9.025045 2.149902 7.411626 47 H 10.634072 5.063043 13.229810 3.409712 10.669689 48 H 9.726240 5.904384 11.319502 3.410213 9.135367 26 27 28 29 30 26 C 0.000000 27 C 2.414743 0.000000 28 C 1.385593 2.789820 0.000000 29 C 2.789803 1.387182 2.427164 0.000000 30 C 2.415147 2.415119 1.404479 1.402824 0.000000 31 C 3.720518 3.721401 2.454545 2.454045 1.427951 32 H 6.817602 6.161667 8.089731 7.543750 8.414885 33 H 5.690608 5.142951 6.822960 6.372095 7.126075 34 H 7.047366 6.655444 8.289446 7.958454 8.701341 35 H 6.337474 4.713856 7.278320 5.912163 7.102759 36 H 7.760697 6.384950 8.823924 7.636851 8.776630 37 H 6.590420 5.486190 7.678450 6.750830 7.754923 38 H 6.950658 5.469553 7.831672 6.546591 7.661313 39 H 8.885895 7.205880 9.796645 8.295718 9.540036 40 H 11.164813 10.343577 12.417936 11.682623 12.663185 41 H 11.278970 9.642600 12.237603 10.741129 11.999328 42 H 9.112556 8.711501 10.257403 9.902085 10.626031 43 H 2.915734 4.323971 4.250220 5.321949 5.298343 44 H 9.540549 8.401806 10.283635 9.231945 10.147046 45 H 1.082515 3.403404 2.127222 3.872178 3.387912 46 H 3.394074 1.081424 3.871233 2.141688 3.395504 47 H 2.144369 3.872525 1.082709 3.408797 2.159558 48 H 3.872642 2.146121 3.409033 1.082841 2.157933 31 32 33 34 35 31 C 0.000000 32 H 9.815929 0.000000 33 H 8.449021 3.258149 0.000000 34 H 10.067212 2.636809 1.772152 0.000000 35 H 8.344377 3.059262 4.296785 4.782842 0.000000 36 H 10.058612 2.489686 4.737642 4.556305 1.773180 37 H 9.062408 2.465519 4.862207 4.900653 1.770949 38 H 8.836910 4.055922 2.615955 3.478796 3.521005 39 H 10.700575 4.334892 4.558368 4.597682 3.579865 40 H 14.028125 4.508301 6.171092 4.679109 6.444850 41 H 13.158844 5.813965 6.623553 6.131666 5.565609 42 H 11.906463 4.959596 3.581450 2.550625 6.894050 43 H 6.630881 5.139908 4.707433 5.424726 5.966563 44 H 11.140474 7.040835 4.769741 5.203620 7.221056 45 H 4.579834 6.847077 5.790685 6.982658 6.827099 46 H 4.593050 5.607479 4.774669 6.241078 3.802937 47 H 2.678429 8.961895 7.651192 9.076562 8.313463 48 H 2.677950 8.073085 6.928518 8.535757 6.094862 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031800 4.842900 0.000000 39 H 3.211199 4.744165 2.452182 0.000000 40 H 4.936315 6.139988 6.102099 4.947626 0.000000 41 H 4.543410 6.305319 4.805982 2.485928 4.298555 42 H 6.475373 7.226313 4.540597 5.390573 4.779908 43 H 6.823285 5.584534 6.717905 8.407976 9.362033 44 H 7.394456 8.425091 3.725769 4.796539 7.296145 45 H 8.090601 6.860051 7.402655 9.346623 11.164583 46 H 5.525975 4.802088 4.679305 6.245444 9.632634 47 H 9.821763 8.624094 8.815304 10.828546 13.294135 48 H 7.861521 7.114952 6.704803 8.312949 12.054421 41 42 43 44 45 41 H 0.000000 42 H 6.294812 0.000000 43 H 10.521157 7.635007 0.000000 44 H 5.990037 4.172295 9.322331 0.000000 45 H 11.677667 9.034256 2.253888 9.879797 0.000000 46 H 8.666885 8.284556 4.804399 7.817380 4.298975 47 H 13.265925 10.989714 4.693097 11.115621 2.446398 48 H 10.724090 10.396942 6.341738 9.337737 4.954997 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469267 4.304736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700524 0.0614226 0.0587174 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.5074179300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.69D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.chk" B after Tr= -0.000012 -0.000012 0.000001 Rot= 1.000000 0.000002 -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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1459 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1631 1007. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82533042 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006134 -0.000009065 -0.000002550 2 9 -0.000000333 0.000000602 -0.000002662 3 9 0.000001676 -0.000000176 0.000002540 4 8 0.000007639 -0.000005199 0.000001832 5 7 0.000013406 0.000010761 -0.000014227 6 7 -0.000002101 -0.000006635 -0.000005928 7 7 0.000004734 0.000001018 0.000000923 8 7 0.000006531 0.000008804 0.000007587 9 7 -0.000000373 -0.000001211 0.000000621 10 6 -0.000008735 0.000002626 -0.000011378 11 6 0.000004720 -0.000012278 -0.000000932 12 6 0.000000475 0.000000801 0.000010976 13 6 0.000007181 0.000002655 -0.000001516 14 6 0.000000450 0.000005828 0.000000402 15 6 -0.000009003 0.000006174 0.000009867 16 6 -0.000008488 -0.000004375 0.000009432 17 6 0.000004096 -0.000001725 0.000006107 18 6 0.000004222 -0.000000320 0.000001735 19 6 0.000010293 0.000000128 0.000005740 20 6 -0.000002806 -0.000000301 0.000000829 21 6 -0.000017462 -0.000006567 0.000000880 22 6 0.000002258 0.000009792 -0.000008156 23 6 -0.000005624 0.000001634 -0.000006236 24 6 -0.000005352 0.000000204 -0.000000754 25 6 -0.000009333 -0.000007668 0.000001684 26 6 -0.000000163 0.000003100 -0.000003457 27 6 0.000003352 0.000000780 0.000000505 28 6 -0.000002255 -0.000000180 0.000000995 29 6 0.000001113 -0.000001364 0.000001083 30 6 -0.000003155 -0.000002124 -0.000003453 31 6 0.000002402 0.000005093 -0.000006068 32 1 0.000002250 0.000000926 -0.000000392 33 1 0.000000406 -0.000001244 -0.000000073 34 1 -0.000002959 0.000003177 -0.000000054 35 1 -0.000000825 -0.000000439 0.000002043 36 1 -0.000001702 -0.000000312 -0.000000811 37 1 -0.000000344 -0.000001874 -0.000001017 38 1 -0.000002118 0.000007206 -0.000001457 39 1 -0.000003169 0.000000155 -0.000001823 40 1 -0.000002224 -0.000000018 -0.000000192 41 1 -0.000000567 0.000000534 0.000000503 42 1 0.000002131 -0.000000664 0.000003150 43 1 -0.000005690 -0.000002000 0.000003508 44 1 0.000001018 -0.000000008 0.000001010 45 1 0.000005102 -0.000004352 0.000002507 46 1 0.000003045 -0.000002327 -0.000000480 47 1 0.000000160 -0.000000931 -0.000001481 48 1 -0.000000014 0.000001359 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017462 RMS 0.000004863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015384 RMS 0.000003083 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 21 18 22 24 25 26 27 28 29 30 31 32 33 34 36 38 37 39 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -3.59D-08 DEPred=-5.01D-08 R= 7.17D-01 Trust test= 7.17D-01 RLast= 1.97D-03 DXMaxT set to 1.96D-01 ITU= 0 0 0 0 0 1 1 1 -1 0 1 0 1 1 0 -1 0 0 0 0 ITU= -1 1 1 -1 -1 1 1 -1 -1 1 1 1 0 -1 0 0 -1 0 1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00211 0.00297 0.00406 0.00487 Eigenvalues --- 0.00690 0.00876 0.01132 0.01421 0.01500 Eigenvalues --- 0.01688 0.01709 0.01860 0.01998 0.02052 Eigenvalues --- 0.02094 0.02110 0.02127 0.02136 0.02156 Eigenvalues --- 0.02164 0.02166 0.02184 0.02190 0.02227 Eigenvalues --- 0.02242 0.02279 0.02284 0.02327 0.02433 Eigenvalues --- 0.02476 0.02536 0.02869 0.04028 0.04622 Eigenvalues --- 0.04751 0.04891 0.05415 0.05465 0.05589 Eigenvalues --- 0.05633 0.05884 0.06008 0.06396 0.06847 Eigenvalues --- 0.07834 0.08241 0.08595 0.09377 0.12540 Eigenvalues --- 0.12990 0.13524 0.14979 0.15617 0.15746 Eigenvalues --- 0.15822 0.15987 0.15996 0.16004 0.16014 Eigenvalues --- 0.16039 0.16058 0.16110 0.17099 0.17699 Eigenvalues --- 0.18144 0.18718 0.19743 0.20432 0.21917 Eigenvalues --- 0.22114 0.22310 0.22567 0.23086 0.23455 Eigenvalues --- 0.23944 0.24095 0.24711 0.24834 0.25015 Eigenvalues --- 0.25217 0.25335 0.25503 0.26281 0.26721 Eigenvalues --- 0.28150 0.28740 0.28991 0.29786 0.31323 Eigenvalues --- 0.31547 0.32133 0.32688 0.33020 0.34583 Eigenvalues --- 0.34678 0.34824 0.34929 0.35105 0.35422 Eigenvalues --- 0.35615 0.35632 0.35676 0.35744 0.35785 Eigenvalues --- 0.35899 0.35946 0.36154 0.36214 0.36313 Eigenvalues --- 0.37990 0.39019 0.40660 0.41215 0.42433 Eigenvalues --- 0.42669 0.42864 0.43924 0.44172 0.44798 Eigenvalues --- 0.45436 0.45842 0.46215 0.47076 0.47488 Eigenvalues --- 0.47603 0.48230 0.48773 0.49543 0.49992 Eigenvalues --- 0.51097 0.51335 0.53509 0.54594 0.58203 Eigenvalues --- 0.62224 0.65140 1.29221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.55274901D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02901 0.06699 -0.23679 0.14079 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024200 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33027 -0.00000 -0.00001 -0.00001 -0.00002 3.33025 R2 3.25320 -0.00000 -0.00000 -0.00001 -0.00001 3.25319 R3 2.57898 -0.00000 -0.00000 -0.00001 -0.00001 2.57897 R4 2.56450 -0.00000 0.00001 -0.00003 -0.00002 2.56448 R5 2.68180 0.00000 0.00000 0.00001 0.00001 2.68181 R6 1.84161 0.00001 0.00000 0.00001 0.00001 1.84162 R7 2.57237 -0.00000 0.00000 -0.00002 -0.00002 2.57236 R8 2.75864 0.00001 0.00000 0.00001 0.00001 2.75865 R9 2.54195 0.00001 0.00000 0.00002 0.00002 2.54197 R10 2.45199 0.00001 0.00000 0.00000 0.00000 2.45199 R11 2.61383 0.00001 0.00000 0.00002 0.00002 2.61385 R12 2.50174 0.00000 0.00000 -0.00000 0.00000 2.50174 R13 2.50648 -0.00000 0.00001 -0.00002 -0.00001 2.50647 R14 2.56645 0.00000 0.00000 0.00000 0.00000 2.56646 R15 2.18650 -0.00000 0.00000 -0.00000 -0.00000 2.18650 R16 2.97133 0.00001 0.00001 0.00002 0.00003 2.97136 R17 2.93628 0.00001 -0.00000 0.00003 0.00003 2.93631 R18 2.91750 -0.00000 -0.00000 -0.00000 -0.00001 2.91749 R19 2.90861 -0.00000 0.00000 -0.00001 -0.00001 2.90859 R20 2.85807 -0.00000 0.00000 -0.00001 -0.00001 2.85807 R21 2.06205 -0.00000 -0.00000 -0.00001 -0.00001 2.06204 R22 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 R23 2.05524 -0.00000 0.00000 -0.00000 -0.00000 2.05524 R24 2.63743 0.00001 0.00001 0.00001 0.00002 2.63745 R25 2.64402 -0.00000 -0.00000 -0.00000 -0.00000 2.64402 R26 2.05829 -0.00000 -0.00000 -0.00000 -0.00001 2.05828 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 0.00000 0.00000 0.00000 0.00000 2.06344 R29 2.61748 -0.00000 0.00000 -0.00001 -0.00001 2.61746 R30 2.63248 0.00000 0.00000 0.00000 0.00001 2.63249 R31 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.78559 0.00000 -0.00000 0.00001 0.00001 2.78560 R34 2.61658 0.00000 0.00000 0.00001 0.00001 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61483 R37 2.04515 0.00000 -0.00000 0.00000 0.00000 2.04515 R38 2.03883 0.00000 0.00000 0.00000 0.00000 2.03884 R39 2.03741 -0.00000 -0.00000 -0.00000 -0.00000 2.03740 R40 2.65633 0.00000 0.00000 0.00001 0.00001 2.65635 R41 2.65461 0.00000 -0.00000 0.00000 0.00000 2.65462 R42 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R43 2.61839 -0.00000 -0.00000 -0.00000 -0.00000 2.61839 R44 2.04566 0.00000 0.00000 0.00000 0.00001 2.04566 R45 2.62139 -0.00000 0.00000 -0.00000 -0.00000 2.62139 R46 2.04360 -0.00000 0.00000 -0.00001 -0.00001 2.04359 R47 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R48 2.04602 -0.00000 0.00000 -0.00000 -0.00000 2.04602 R49 2.65095 -0.00000 -0.00000 -0.00001 -0.00001 2.65094 R50 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R51 2.69844 0.00000 0.00000 -0.00000 0.00000 2.69844 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.88856 0.00000 -0.00000 0.00001 0.00001 1.88857 A3 2.10580 0.00001 0.00001 0.00005 0.00006 2.10586 A4 1.90585 0.00000 -0.00000 0.00002 0.00002 1.90587 A5 2.27152 -0.00002 -0.00000 -0.00007 -0.00008 2.27145 A6 1.96539 0.00000 -0.00000 0.00001 0.00001 1.96540 A7 1.79801 -0.00000 -0.00000 -0.00001 -0.00001 1.79800 A8 1.79874 -0.00000 -0.00001 0.00001 0.00000 1.79875 A9 1.87123 -0.00000 -0.00000 -0.00001 -0.00001 1.87122 A10 1.90227 -0.00000 -0.00001 0.00001 -0.00000 1.90226 A11 1.92502 0.00001 0.00000 0.00005 0.00005 1.92507 A12 1.92171 0.00001 0.00002 -0.00001 0.00001 1.92172 A13 1.90893 -0.00001 -0.00000 -0.00004 -0.00004 1.90889 A14 1.93369 -0.00000 -0.00001 -0.00000 -0.00001 1.93368 A15 1.95004 -0.00001 -0.00001 -0.00001 -0.00002 1.95003 A16 1.98261 0.00001 0.00001 -0.00000 0.00000 1.98262 A17 1.85323 0.00000 0.00001 -0.00002 -0.00001 1.85322 A18 1.92244 0.00000 0.00001 0.00001 0.00002 1.92246 A19 1.88741 0.00000 -0.00001 0.00002 0.00001 1.88742 A20 1.86227 -0.00000 -0.00001 0.00000 -0.00001 1.86226 A21 1.96101 0.00000 -0.00001 0.00002 0.00001 1.96102 A22 1.88623 0.00000 0.00001 0.00001 0.00001 1.88625 A23 1.87158 -0.00001 -0.00000 -0.00004 -0.00004 1.87154 A24 1.89731 -0.00000 0.00000 0.00001 0.00001 1.89732 A25 1.94499 0.00000 0.00000 -0.00000 -0.00000 1.94498 A26 1.90110 0.00000 0.00000 0.00000 0.00001 1.90111 A27 2.15127 -0.00000 -0.00001 -0.00000 -0.00001 2.15127 A28 2.10924 0.00001 0.00000 0.00001 0.00002 2.10926 A29 2.02264 -0.00000 0.00000 -0.00001 -0.00001 2.02263 A30 1.93464 -0.00000 -0.00000 0.00001 0.00000 1.93465 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91373 0.00000 0.00000 0.00000 0.00001 1.91373 A33 1.89917 0.00000 -0.00000 0.00000 -0.00000 1.89917 A34 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A35 1.88785 -0.00000 0.00000 -0.00001 -0.00001 1.88785 A36 1.97698 -0.00000 0.00000 -0.00000 -0.00000 1.97698 A37 2.10098 0.00000 -0.00001 0.00001 0.00001 2.10099 A38 2.20458 -0.00000 0.00000 -0.00001 -0.00001 2.20458 A39 2.08505 -0.00000 0.00000 -0.00000 -0.00000 2.08505 A40 2.03268 0.00000 0.00000 0.00000 0.00000 2.03269 A41 2.16545 -0.00000 -0.00000 0.00000 -0.00000 2.16545 A42 2.13607 0.00000 -0.00000 0.00001 0.00001 2.13607 A43 2.06487 0.00000 0.00000 0.00003 0.00003 2.06489 A44 2.08222 -0.00000 -0.00000 -0.00003 -0.00004 2.08218 A45 1.99631 -0.00000 -0.00000 -0.00002 -0.00002 1.99628 A46 2.08292 0.00001 -0.00000 0.00003 0.00003 2.08295 A47 2.20392 -0.00000 0.00001 -0.00001 -0.00000 2.20392 A48 2.04278 0.00000 -0.00000 0.00001 0.00001 2.04279 A49 2.11289 0.00000 0.00000 0.00002 0.00002 2.11290 A50 2.12752 -0.00000 0.00000 -0.00003 -0.00003 2.12749 A51 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 A52 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A53 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A54 1.92583 -0.00000 0.00000 -0.00002 -0.00002 1.92581 A55 2.14705 -0.00000 0.00000 -0.00001 -0.00001 2.14704 A56 2.21030 0.00000 -0.00001 0.00003 0.00003 2.21033 A57 1.92681 0.00000 0.00000 0.00001 0.00002 1.92683 A58 2.10164 -0.00001 -0.00001 -0.00007 -0.00008 2.10156 A59 2.25465 0.00001 0.00001 0.00006 0.00007 2.25472 A60 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 A61 2.08201 0.00000 -0.00000 0.00002 0.00001 2.08203 A62 2.13567 -0.00000 0.00000 -0.00002 -0.00001 2.13566 A63 2.12134 0.00000 0.00001 -0.00001 0.00000 2.12134 A64 2.09441 0.00000 -0.00001 0.00003 0.00002 2.09443 A65 2.06744 -0.00001 -0.00000 -0.00002 -0.00003 2.06741 A66 1.99632 0.00001 0.00001 0.00000 0.00001 1.99633 A67 2.12709 -0.00000 -0.00000 -0.00002 -0.00002 2.12708 A68 2.15977 -0.00000 -0.00000 0.00001 0.00001 2.15978 A69 2.11249 0.00000 -0.00000 0.00001 0.00001 2.11250 A70 2.10172 0.00000 0.00002 0.00001 0.00003 2.10175 A71 2.06896 -0.00000 -0.00001 -0.00002 -0.00004 2.06892 A72 2.11220 0.00000 0.00000 0.00002 0.00002 2.11223 A73 2.07930 -0.00000 -0.00000 0.00000 -0.00000 2.07930 A74 2.09168 -0.00000 -0.00000 -0.00002 -0.00002 2.09166 A75 2.09276 0.00000 0.00001 0.00000 0.00001 2.09276 A76 2.09670 -0.00000 -0.00000 -0.00000 -0.00001 2.09670 A77 2.09372 -0.00000 -0.00000 0.00000 -0.00000 2.09372 A78 2.09280 0.00000 0.00000 -0.00000 -0.00000 2.09280 A79 2.09706 0.00000 -0.00000 0.00000 0.00000 2.09706 A80 2.09332 -0.00000 -0.00000 0.00000 0.00000 2.09333 A81 2.08866 -0.00000 -0.00001 -0.00000 -0.00001 2.08866 A82 2.09660 0.00000 0.00001 -0.00001 -0.00000 2.09660 A83 2.09792 0.00000 -0.00000 0.00001 0.00001 2.09793 A84 3.14138 -0.00000 -0.00004 0.00003 -0.00000 3.14138 A85 3.14181 0.00000 0.00001 0.00001 0.00002 3.14183 D1 0.01041 0.00001 0.00002 0.00009 0.00011 0.01051 D2 3.11600 0.00000 0.00001 0.00004 0.00006 3.11605 D3 -0.00415 -0.00000 -0.00003 -0.00007 -0.00010 -0.00424 D4 -3.13316 -0.00000 -0.00006 0.00000 -0.00006 -3.13322 D5 -2.77761 -0.00000 -0.00002 -0.00004 -0.00006 -2.77767 D6 -0.69791 0.00000 -0.00000 -0.00005 -0.00005 -0.69796 D7 1.42860 0.00000 -0.00002 -0.00001 -0.00004 1.42856 D8 3.14153 -0.00000 -0.00002 0.00001 -0.00001 3.14151 D9 -0.00337 0.00000 -0.00001 0.00002 0.00001 -0.00336 D10 -1.00627 -0.00000 0.00002 -0.00008 -0.00006 -1.00633 D11 1.08701 0.00000 0.00002 -0.00005 -0.00003 1.08697 D12 3.13403 -0.00000 0.00002 -0.00006 -0.00004 3.13399 D13 2.13940 -0.00000 0.00000 -0.00009 -0.00009 2.13931 D14 -2.05051 -0.00000 0.00000 -0.00006 -0.00006 -2.05057 D15 -0.00349 -0.00000 0.00001 -0.00007 -0.00006 -0.00355 D16 -0.00021 -0.00000 -0.00002 -0.00004 -0.00006 -0.00027 D17 -3.13663 0.00000 0.00001 0.00003 0.00003 -3.13659 D18 3.13766 -0.00000 -0.00001 -0.00003 -0.00004 3.13763 D19 0.00125 0.00000 0.00002 0.00004 0.00006 0.00131 D20 -0.01363 -0.00000 0.00000 -0.00010 -0.00009 -0.01372 D21 -3.11668 -0.00000 0.00001 -0.00004 -0.00003 -3.11671 D22 0.01053 0.00000 -0.00003 0.00004 0.00002 0.01054 D23 -3.13995 0.00000 0.00003 0.00002 0.00005 -3.13990 D24 0.00597 0.00000 0.00004 0.00001 0.00005 0.00602 D25 -3.13869 -0.00000 -0.00001 -0.00001 -0.00002 -3.13872 D26 0.00360 0.00001 0.00004 0.00004 0.00008 0.00369 D27 3.13978 -0.00000 0.00001 -0.00003 -0.00002 3.13977 D28 -0.00613 -0.00001 -0.00005 -0.00003 -0.00008 -0.00621 D29 3.13859 -0.00000 -0.00000 -0.00001 -0.00001 3.13859 D30 -0.92440 -0.00000 0.00005 0.00000 0.00005 -0.92435 D31 1.26353 -0.00000 0.00006 0.00000 0.00006 1.26359 D32 -2.97843 -0.00000 0.00006 -0.00000 0.00005 -2.97838 D33 -2.99154 -0.00000 0.00005 0.00000 0.00005 -2.99149 D34 -0.80361 -0.00000 0.00006 0.00001 0.00007 -0.80355 D35 1.23761 -0.00000 0.00006 -0.00000 0.00005 1.23767 D36 1.16292 0.00000 0.00005 0.00003 0.00008 1.16301 D37 -2.93234 0.00000 0.00006 0.00004 0.00010 -2.93224 D38 -0.89111 0.00000 0.00006 0.00003 0.00009 -0.89102 D39 1.14220 0.00000 -0.00001 0.00001 -0.00000 1.14220 D40 -0.94464 0.00000 -0.00002 -0.00002 -0.00003 -0.94467 D41 -3.04002 -0.00000 -0.00002 -0.00003 -0.00005 -3.04007 D42 -3.09301 0.00000 -0.00001 -0.00000 -0.00001 -3.09303 D43 1.10333 0.00000 -0.00001 -0.00003 -0.00004 1.10329 D44 -0.99205 0.00000 -0.00002 -0.00004 -0.00006 -0.99211 D45 -0.97904 -0.00000 -0.00000 -0.00006 -0.00006 -0.97910 D46 -3.06588 -0.00000 -0.00001 -0.00008 -0.00009 -3.06597 D47 1.12192 -0.00000 -0.00001 -0.00009 -0.00011 1.12182 D48 -3.10467 -0.00000 -0.00000 0.00002 0.00002 -3.10464 D49 0.04632 0.00000 0.00001 0.00004 0.00005 0.04637 D50 1.12465 0.00000 0.00000 0.00003 0.00003 1.12468 D51 -2.00755 0.00000 0.00001 0.00005 0.00006 -2.00750 D52 -0.99686 -0.00000 -0.00002 0.00007 0.00005 -0.99681 D53 2.15413 -0.00000 -0.00001 0.00008 0.00007 2.15420 D54 1.12833 0.00000 0.00005 0.00012 0.00016 1.12849 D55 -0.98118 0.00000 0.00005 0.00011 0.00016 -0.98102 D56 -3.06294 0.00000 0.00005 0.00012 0.00017 -3.06278 D57 -1.09249 -0.00000 0.00003 0.00012 0.00016 -1.09233 D58 3.08119 -0.00000 0.00004 0.00012 0.00016 3.08135 D59 0.99943 -0.00000 0.00004 0.00012 0.00016 0.99959 D60 -3.12146 0.00000 0.00005 0.00010 0.00015 -3.12131 D61 1.05222 0.00000 0.00005 0.00010 0.00015 1.05237 D62 -1.02954 0.00000 0.00005 0.00010 0.00015 -1.02939 D63 1.92070 0.00000 0.00004 -0.00002 0.00002 1.92072 D64 -1.26193 0.00000 0.00004 -0.00008 -0.00004 -1.26197 D65 -2.15990 0.00000 0.00004 -0.00003 0.00002 -2.15988 D66 0.94065 -0.00000 0.00004 -0.00009 -0.00005 0.94061 D67 -0.11524 0.00000 0.00003 0.00000 0.00004 -0.11521 D68 2.98531 -0.00000 0.00003 -0.00006 -0.00003 2.98528 D69 0.00631 0.00000 -0.00000 0.00002 0.00002 0.00633 D70 -3.13566 0.00000 -0.00000 0.00002 0.00002 -3.13565 D71 3.13894 -0.00000 -0.00001 0.00000 -0.00001 3.13893 D72 -0.00303 -0.00000 -0.00001 0.00000 -0.00001 -0.00304 D73 3.13577 -0.00000 -0.00000 -0.00001 -0.00001 3.13575 D74 0.00322 -0.00000 -0.00000 -0.00001 -0.00001 0.00320 D75 0.00290 0.00000 0.00000 0.00001 0.00001 0.00292 D76 -3.12965 0.00000 0.00001 0.00000 0.00001 -3.12964 D77 -3.14060 -0.00000 0.00000 -0.00001 -0.00000 -3.14060 D78 0.00147 0.00000 0.00000 0.00000 0.00001 0.00148 D79 0.00136 -0.00000 0.00000 -0.00001 -0.00000 0.00136 D80 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D81 -0.00118 -0.00000 0.00000 -0.00001 -0.00001 -0.00119 D82 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D83 3.13128 -0.00000 0.00000 -0.00001 -0.00001 3.13127 D84 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00240 0.00000 0.00004 0.00003 0.00007 -0.00233 D86 3.12519 0.00000 0.00007 -0.00005 0.00003 3.12522 D87 -3.13439 0.00000 -0.00002 0.00006 0.00003 -3.13435 D88 -0.00679 -0.00000 0.00001 -0.00002 -0.00001 -0.00680 D89 3.05311 -0.00000 0.00032 0.00003 0.00035 3.05346 D90 -0.08934 -0.00000 0.00034 -0.00002 0.00032 -0.08902 D91 -0.09853 0.00000 0.00039 -0.00000 0.00039 -0.09814 D92 3.04221 0.00000 0.00041 -0.00005 0.00036 3.04257 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D94 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D95 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00031 D96 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D97 3.14134 0.00000 -0.00000 0.00001 0.00001 3.14135 D98 -0.00067 -0.00000 -0.00001 0.00001 0.00000 -0.00066 D99 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00267 D100 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D101 3.13535 0.00000 0.00005 0.00002 0.00007 3.13542 D102 -0.01195 0.00000 0.00010 0.00003 0.00013 -0.01182 D103 -0.00541 0.00000 0.00003 0.00007 0.00010 -0.00531 D104 3.13048 0.00000 0.00007 0.00008 0.00016 3.13064 D105 -3.13565 -0.00000 -0.00006 -0.00001 -0.00007 -3.13572 D106 0.00406 -0.00000 -0.00005 -0.00004 -0.00009 0.00397 D107 0.00512 -0.00000 -0.00003 -0.00007 -0.00010 0.00502 D108 -3.13836 -0.00000 -0.00003 -0.00009 -0.00012 -3.13848 D109 0.00219 -0.00000 -0.00001 -0.00002 -0.00002 0.00217 D110 3.14078 -0.00000 0.00001 -0.00001 0.00000 3.14078 D111 -3.13380 -0.00000 -0.00005 -0.00003 -0.00008 -3.13388 D112 0.00479 -0.00000 -0.00003 -0.00002 -0.00006 0.00473 D113 -0.00162 0.00000 0.00001 0.00001 0.00002 -0.00160 D114 3.13941 0.00000 0.00002 0.00002 0.00005 3.13946 D115 -3.14131 0.00000 0.00001 0.00004 0.00004 -3.14127 D116 -0.00028 0.00000 0.00002 0.00005 0.00007 -0.00021 D117 0.00143 -0.00000 -0.00002 -0.00004 -0.00006 0.00137 D118 3.14127 -0.00000 -0.00002 -0.00003 -0.00005 3.14122 D119 -3.13717 -0.00000 -0.00003 -0.00005 -0.00008 -3.13725 D120 0.00268 -0.00000 -0.00003 -0.00004 -0.00007 0.00261 D121 -0.00171 0.00000 0.00001 0.00004 0.00006 -0.00165 D122 -3.14155 0.00000 0.00001 0.00004 0.00005 -3.14150 D123 3.14044 0.00000 0.00000 0.00003 0.00003 3.14048 D124 0.00060 0.00000 0.00000 0.00002 0.00003 0.00062 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-7.742620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7215 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3647 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3571 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4191 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3612 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4598 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3451 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3832 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3239 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3264 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.157 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5392 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3992 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0782 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0828 -DE/DX = 0.0 ! ! R51 R(30,31) 1.428 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3359 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2066 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6537 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1974 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1486 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6085 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0185 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0605 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2137 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9919 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.2953 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1058 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3734 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7923 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7293 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5953 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1823 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1477 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1406 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7002 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3578 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0731 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2334 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7076 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4394 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9251 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2589 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8505 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8886 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8469 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7223 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6485 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8146 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5728 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1661 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2726 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3776 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3133 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4647 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4642 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0711 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3875 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3082 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3023 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3799 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3426 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2753 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0427 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0594 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8979 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2452 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3856 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3691 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3417 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0168 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6408 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.3981 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4152 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1819 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3448 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2905 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3647 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5438 -DE/DX = 0.0 ! ! A64 A(18,24,27) 120.0009 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4553 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3808 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8734 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7455 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.037 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4195 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5427 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0203 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.135 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8446 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.906 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1323 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9615 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9089 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1526 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9386 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6717 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1264 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2019 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9879 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0126 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5962 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5336 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2377 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.5167 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.1453 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.9872 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.8526 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9962 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1929 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6551 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.2809 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5666 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.5785 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4855 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1998 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0123 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7154 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7749 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0718 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.7807 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.5723 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.6032 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.9059 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.342 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8338 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2065 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.8962 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3513 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8282 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9641 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.3948 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6515 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4027 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.0437 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.91 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.6306 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0105 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0568 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.4432 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.1238 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1804 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2167 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.2164 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8403 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.095 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6619 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2814 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8842 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6539 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4375 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0244 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1157 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4224 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6483 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2175 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.4936 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5949 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5392 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2631 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8464 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2877 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9883 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0482 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3034 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.7531 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8953 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.603 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0454 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3614 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6603 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8479 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1738 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6661 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1844 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1663 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3155 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9428 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0842 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0782 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8947 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0677 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9273 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4091 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4505 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1375 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.0603 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5871 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3892 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 174.9301 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -5.1188 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -5.6451 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 174.306 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9898 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0337 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0171 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9936 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9856 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0381 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1533 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8229 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.6421 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.6848 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.3097 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.3634 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.6593 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2324 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.2933 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.815 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1254 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9534 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.5537 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.2742 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.093 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.875 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9839 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0159 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0817 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9818 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.7466 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.1535 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0978 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9978 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9342 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754709 -1.740692 2.527967 2 9 0 -3.580335 -1.178424 1.733499 3 9 0 -7.060149 -1.177443 -1.414034 4 8 0 -0.920954 0.326982 -1.293713 5 7 0 -2.146187 2.070672 0.752175 6 7 0 1.561911 -1.009133 0.202137 7 7 0 -1.833840 2.817005 -0.342542 8 7 0 -3.461020 3.823031 0.849790 9 7 0 8.726997 0.882493 -1.624264 10 6 0 -1.589666 -0.195599 -0.156299 11 6 0 -0.887465 -1.552983 0.213473 12 6 0 -1.454072 0.813105 1.017780 13 6 0 -3.075260 -0.459869 -0.482982 14 6 0 -0.812256 -2.503340 -0.994916 15 6 0 0.484828 -1.377831 0.824676 16 6 0 -3.992568 -0.934938 0.455498 17 6 0 -3.577072 -0.239194 -1.770274 18 6 0 2.668658 -0.971585 1.030920 19 6 0 -5.326760 -1.184192 0.179215 20 6 0 -4.909644 -0.473333 -2.101967 21 6 0 -3.117655 2.689539 1.446913 22 6 0 2.417014 -1.339507 2.329404 23 6 0 -5.757639 -0.942377 -1.114261 24 6 0 3.973487 -0.568969 0.475758 25 6 0 -2.651736 3.852975 -0.240450 26 6 0 5.104855 -0.413159 1.295296 27 6 0 4.107616 -0.332376 -0.902424 28 6 0 6.328139 -0.041397 0.761219 29 6 0 5.327095 0.040555 -1.448379 30 6 0 6.448904 0.188110 -0.619108 31 6 0 7.707239 0.571799 -1.174463 32 1 0 -1.512689 -2.021114 0.975470 33 1 0 -0.397203 1.034029 1.168684 34 1 0 -1.864821 0.407709 1.939619 35 1 0 -0.179439 -2.086326 -1.777216 36 1 0 -1.806817 -2.684699 -1.406060 37 1 0 -0.393010 -3.461962 -0.682559 38 1 0 -1.099392 1.283983 -1.338839 39 1 0 -2.897272 0.118261 -2.531281 40 1 0 -5.996315 -1.551029 0.945557 41 1 0 -5.280337 -0.298110 -3.103535 42 1 0 -3.531433 2.292080 2.360613 43 1 0 3.098444 -1.408703 3.162034 44 1 0 -2.658889 4.647592 -0.970795 45 1 0 5.035032 -0.577320 2.363010 46 1 0 3.243559 -0.446076 -1.542701 47 1 0 7.189946 0.075121 1.406177 48 1 0 5.415065 0.217459 -2.513044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442964 0.000000 3 F 8.770897 4.692128 0.000000 4 O 4.657077 4.301461 6.321984 0.000000 5 N 5.108339 3.684618 6.276125 2.954202 0.000000 6 N 2.568315 5.368093 8.773839 3.191769 4.851570 7 N 5.976036 4.829456 6.664684 2.817499 1.361241 8 N 7.179391 5.080327 6.563792 4.823784 2.192960 9 N 9.363734 12.922553 15.922359 9.669583 11.193094 10 C 3.884417 2.915484 5.698429 1.419146 2.504202 11 C 2.844091 3.114855 6.394673 2.409771 3.873688 12 C 3.698819 2.999907 6.426827 2.421472 1.459809 13 C 5.037359 2.384159 4.154649 2.432581 2.965203 14 C 3.930359 4.106326 6.400768 2.848125 5.074770 15 C 1.762301 4.170285 7.872653 3.061076 4.338165 16 C 5.242233 1.364737 3.600557 3.753264 3.539892 17 C 6.284402 3.627477 3.624782 2.757286 3.707515 18 C 2.548701 6.291765 10.033437 4.469397 5.702259 19 C 6.542980 2.337911 2.354385 4.885108 4.586771 20 C 7.424782 4.120075 2.365099 4.147701 4.717498 21 C 5.982544 3.906065 6.219471 4.232990 1.345142 22 C 1.721521 6.029034 10.190987 5.200596 5.910988 23 C 7.504252 3.592507 1.357075 5.003698 5.060102 24 C 3.993123 7.682030 11.210829 5.281034 6.670421 25 C 7.110353 5.483954 6.790914 4.066644 2.101782 26 C 4.712281 8.729845 12.486470 6.600088 7.683879 27 C 4.999292 8.171199 11.211372 5.086687 6.900898 28 C 6.088688 10.020779 13.611340 7.543726 8.733562 29 C 6.315923 9.536906 12.447029 6.256523 8.050699 30 C 6.785884 10.391718 13.601145 7.401972 8.905057 31 C 8.209341 11.786808 14.872558 8.632490 10.151283 32 H 2.762241 2.357944 6.098838 3.318568 4.146552 33 H 3.297518 3.917435 7.480367 2.614886 2.075345 34 H 3.438563 2.345483 6.383661 3.369248 2.062677 35 H 4.418902 4.971469 6.949975 2.570540 5.248481 36 H 4.788437 3.907821 5.465290 3.141273 5.233231 37 H 3.819359 4.605532 7.085537 3.874059 5.978473 38 H 5.247718 4.653793 6.449411 0.974540 2.467185 39 H 6.510657 4.509580 4.500737 2.341147 3.893215 40 H 6.936593 2.568394 2.615144 5.856667 5.289386 41 H 8.379537 5.202101 2.606794 4.761345 5.504592 42 H 5.887467 3.527048 6.223937 4.902071 2.134244 43 H 2.450582 6.833727 11.144097 6.246747 6.739408 44 H 8.043890 6.488816 7.314273 4.668229 3.141975 45 H 4.438673 8.659225 12.685410 7.047210 7.821545 46 H 4.943759 7.604956 10.330434 4.242969 6.375723 47 H 6.779961 10.847925 14.580388 8.552166 9.569395 48 H 7.138982 10.044841 12.600974 6.453209 8.442072 6 7 8 9 10 6 N 0.000000 7 N 5.144621 0.000000 8 N 6.999935 2.254209 0.000000 9 N 7.632329 10.812790 12.779494 0.000000 10 C 3.274561 3.028215 4.545719 10.476199 0.000000 11 C 2.509052 4.505726 5.994131 10.086957 1.572358 12 C 3.616901 2.451593 3.621562 10.518525 1.553812 13 C 4.719579 3.506957 4.502035 11.933052 1.543875 14 C 3.049961 5.456674 7.102243 10.141859 2.575522 15 C 1.297537 4.933079 6.528347 8.890429 2.581378 16 C 5.560749 4.401596 4.803777 13.015982 2.587442 17 C 5.558089 3.797055 4.835274 12.355955 2.560586 18 C 1.383178 6.042540 7.784221 6.869577 4.488314 19 C 6.890932 5.336880 5.385437 14.318931 3.880174 20 C 6.890355 4.835542 5.410187 13.712201 3.858110 21 C 6.093273 2.206032 1.326370 12.369047 3.637178 22 C 2.316380 6.518101 7.961930 7.770757 4.851879 23 C 7.437282 5.488597 5.642789 14.608043 4.341355 24 C 2.466640 6.771963 8.643000 5.395618 5.611379 25 C 6.449092 1.323862 1.358109 11.841211 4.186410 26 C 3.755348 7.827002 9.566503 4.829333 6.853545 27 C 2.856338 6.747812 8.810330 4.830698 5.747559 28 C 4.895510 8.718179 10.524698 3.506939 7.972280 29 C 4.242954 7.759545 9.839699 3.507011 7.040371 30 C 5.098091 8.694333 10.657246 2.584998 8.061019 31 C 6.493029 9.836932 11.806697 1.157047 9.383922 32 H 3.327959 5.024707 6.161641 10.956309 2.149263 33 H 2.991128 2.743489 4.155382 9.543298 2.165533 34 H 4.094969 3.318723 3.924283 11.185405 2.198309 35 H 2.847890 5.370101 7.251926 9.389456 2.861986 36 H 4.091716 5.603619 7.083488 11.123565 2.793685 37 H 3.258953 6.451126 8.051826 10.145720 3.518248 38 H 3.836081 1.970324 4.100506 9.838729 1.956510 39 H 5.350411 3.633825 5.047254 11.684621 2.729263 40 H 7.614007 6.169694 5.942846 15.142719 4.740236 41 H 7.632127 5.404199 5.993538 14.134620 4.724167 42 H 6.441985 3.234874 2.152057 12.966699 4.036564 43 H 3.358807 7.380114 8.703107 7.735557 5.870377 44 H 7.154680 2.103915 2.153566 12.010054 5.026245 45 H 4.113200 8.125445 9.686889 5.626723 7.097835 46 H 2.487857 6.153703 8.300643 5.642680 5.034374 47 H 5.856629 9.591906 11.304843 3.492556 8.921671 48 H 4.870680 8.000959 10.153506 3.493007 7.402102 11 12 13 14 15 11 C 0.000000 12 C 2.562485 0.000000 13 C 2.542910 2.549706 0.000000 14 C 1.539168 3.932135 3.091769 0.000000 15 C 1.512427 2.932035 3.902160 2.502022 0.000000 16 C 3.175251 3.133014 1.395668 3.831183 4.514368 17 C 3.591000 3.658922 1.399155 3.656740 4.952706 18 C 3.694896 4.492459 5.962075 4.308950 2.230848 19 C 4.454718 4.437352 2.456094 4.847626 5.850527 20 C 4.764959 4.829981 2.446683 4.704793 6.203522 21 C 4.949153 2.544144 3.693923 6.184124 5.468873 22 C 3.929671 4.619459 6.232844 4.778472 2.449289 23 C 5.084713 5.113512 2.797585 5.187259 6.551144 24 C 4.966481 5.626928 7.114487 5.367310 3.598159 25 C 5.704654 3.501192 4.340371 6.660004 6.191435 26 C 6.194953 6.678343 8.371304 6.680280 4.743071 27 C 5.261743 5.994304 7.196242 5.378363 4.147342 28 C 7.392554 7.833186 9.494581 7.754380 5.994528 29 C 6.627358 7.256928 8.472425 6.660981 5.534090 30 C 7.585967 8.094878 9.547151 7.753037 6.333000 31 C 8.961585 9.423045 10.853790 9.059278 7.743438 32 H 1.091187 2.835141 2.646922 2.146058 2.103954 33 H 2.800967 1.090208 3.483062 4.167303 2.591021 34 H 2.789107 1.087588 2.843738 4.265395 3.154695 35 H 2.179127 4.224144 3.564573 1.089198 2.777239 36 H 2.179191 4.270136 2.722295 1.091366 3.454811 37 H 2.166001 4.721568 4.030739 1.091921 2.717712 38 H 3.240827 2.429234 2.770842 3.813731 3.778334 39 H 3.790257 3.893773 2.135753 3.685173 4.993931 40 H 5.161037 5.121164 3.429857 5.616654 6.484584 41 H 5.645757 5.732394 3.428677 5.410458 7.059304 42 H 5.136661 2.882012 3.983384 6.453646 5.653114 43 H 4.960070 5.500878 7.231946 5.811372 3.506448 44 H 6.556490 4.484339 5.147571 7.385558 7.029396 45 H 6.375610 6.771366 8.595947 7.012561 4.869461 46 H 4.623284 5.496302 6.407079 4.580616 3.752765 47 H 8.325733 8.684154 10.451296 8.743509 6.885334 48 H 7.091561 7.746390 8.755886 6.963260 6.163811 16 17 18 19 20 16 C 0.000000 17 C 2.368703 0.000000 18 C 6.686133 6.884202 0.000000 19 C 1.385109 2.784768 8.043463 0.000000 20 C 2.755854 1.393050 8.215467 2.425510 0.000000 21 C 3.858136 4.374795 6.859905 4.636053 5.080308 22 C 6.690137 7.344870 1.372862 8.038250 8.606232 23 C 2.362133 2.383210 8.695121 1.384635 1.383712 24 C 7.974483 7.884438 1.474071 9.325290 9.250072 25 C 5.020586 4.465698 7.293788 5.718822 5.223058 26 C 9.150990 9.208900 2.513323 10.519444 10.575217 27 C 8.235291 7.734099 2.493393 9.534305 9.097789 28 C 10.363825 10.225497 3.785471 11.725245 11.604834 29 C 9.562032 8.914375 3.773413 10.846828 10.270447 30 C 10.556531 10.100889 4.284594 11.882204 11.474013 31 C 11.908505 11.329094 5.712534 13.221235 12.694026 32 H 2.756801 3.869887 4.311408 3.985172 4.837928 33 H 4.160783 4.513329 3.666192 5.495460 5.773337 34 H 2.921065 4.136858 4.824999 4.197402 5.136302 35 H 4.566252 3.867281 4.152099 5.579998 5.008199 36 H 3.362227 3.040881 5.376198 4.141813 3.873238 37 H 4.542889 4.659143 4.302534 5.502070 5.598805 38 H 4.063708 2.940256 4.990145 5.125135 4.264803 39 H 3.351081 1.081219 6.697508 3.865952 2.141013 40 H 2.152842 3.866444 8.684745 1.081737 3.410232 41 H 3.838048 2.163831 8.985199 3.400551 1.082245 42 H 3.775680 4.844962 7.131669 4.479527 5.427853 43 H 7.604751 8.382000 2.217529 8.940451 9.628816 44 H 5.914191 5.036160 7.997797 6.515348 5.706954 45 H 9.233854 9.558594 2.744018 10.606789 10.901533 46 H 7.522853 6.827562 2.688903 8.772695 8.172408 47 H 11.268213 11.230197 4.656013 12.639589 12.609836 48 H 9.931959 9.034311 4.638562 11.162422 10.355955 21 22 23 24 25 21 C 0.000000 22 C 6.902505 0.000000 23 C 5.169133 8.879273 0.000000 24 C 7.864180 2.540146 9.867239 0.000000 25 C 2.101870 7.697938 5.779756 7.997508 0.000000 26 C 8.789733 3.025226 11.139112 1.405671 8.984604 27 C 8.176546 3.783802 9.886366 1.404761 7.977733 28 C 9.856532 4.409217 12.263572 2.429857 9.839087 29 C 9.312016 4.964352 11.133244 2.430242 8.924987 30 C 10.101715 5.223359 12.268775 2.810621 9.818160 31 C 11.337317 6.626964 13.549881 4.238571 10.906276 32 H 4.998843 4.211922 4.852860 5.697066 6.105801 33 H 3.196715 3.860150 6.152422 4.706663 3.874924 34 H 2.649359 4.640992 5.128639 6.097756 4.152324 35 H 6.468154 4.915651 5.732752 4.962364 6.614318 36 H 6.224162 5.796893 4.327797 6.436573 6.694305 37 H 7.056863 4.633893 5.942552 5.364458 7.668482 38 H 3.716099 5.718725 5.167821 5.697394 3.196240 39 H 4.741948 7.347991 3.363717 7.531394 4.388199 40 H 5.149802 8.529002 2.161082 10.029063 6.464989 41 H 5.857458 9.478952 2.144786 9.925622 5.686678 42 H 1.078903 6.969463 5.243325 8.249976 3.158447 43 H 7.640492 1.078150 9.845525 2.947360 8.504512 44 H 3.144797 8.514779 6.393011 8.561159 1.079292 45 H 8.830511 2.726918 11.344886 2.165333 9.246184 46 H 7.696423 4.058891 9.025045 2.149902 7.411626 47 H 10.634072 5.063043 13.229810 3.409712 10.669689 48 H 9.726240 5.904384 11.319502 3.410213 9.135367 26 27 28 29 30 26 C 0.000000 27 C 2.414743 0.000000 28 C 1.385593 2.789820 0.000000 29 C 2.789803 1.387182 2.427164 0.000000 30 C 2.415147 2.415119 1.404479 1.402824 0.000000 31 C 3.720518 3.721401 2.454545 2.454045 1.427951 32 H 6.817602 6.161667 8.089731 7.543750 8.414885 33 H 5.690608 5.142951 6.822960 6.372095 7.126075 34 H 7.047366 6.655444 8.289446 7.958454 8.701341 35 H 6.337474 4.713856 7.278320 5.912163 7.102759 36 H 7.760697 6.384950 8.823924 7.636851 8.776630 37 H 6.590420 5.486190 7.678450 6.750830 7.754923 38 H 6.950658 5.469553 7.831672 6.546591 7.661313 39 H 8.885895 7.205880 9.796645 8.295718 9.540036 40 H 11.164813 10.343577 12.417936 11.682623 12.663185 41 H 11.278970 9.642600 12.237603 10.741129 11.999328 42 H 9.112556 8.711501 10.257403 9.902085 10.626031 43 H 2.915734 4.323971 4.250220 5.321949 5.298343 44 H 9.540549 8.401806 10.283635 9.231945 10.147046 45 H 1.082515 3.403404 2.127222 3.872178 3.387912 46 H 3.394074 1.081424 3.871233 2.141688 3.395504 47 H 2.144369 3.872525 1.082709 3.408797 2.159558 48 H 3.872642 2.146121 3.409033 1.082841 2.157933 31 32 33 34 35 31 C 0.000000 32 H 9.815929 0.000000 33 H 8.449021 3.258149 0.000000 34 H 10.067212 2.636809 1.772152 0.000000 35 H 8.344377 3.059262 4.296785 4.782842 0.000000 36 H 10.058612 2.489686 4.737642 4.556305 1.773180 37 H 9.062408 2.465519 4.862207 4.900653 1.770949 38 H 8.836910 4.055922 2.615955 3.478796 3.521005 39 H 10.700575 4.334892 4.558368 4.597682 3.579865 40 H 14.028125 4.508301 6.171092 4.679109 6.444850 41 H 13.158844 5.813965 6.623553 6.131666 5.565609 42 H 11.906463 4.959596 3.581450 2.550625 6.894050 43 H 6.630881 5.139908 4.707433 5.424726 5.966563 44 H 11.140474 7.040835 4.769741 5.203620 7.221056 45 H 4.579834 6.847077 5.790685 6.982658 6.827099 46 H 4.593050 5.607479 4.774669 6.241078 3.802937 47 H 2.678429 8.961895 7.651192 9.076562 8.313463 48 H 2.677950 8.073085 6.928518 8.535757 6.094862 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031800 4.842900 0.000000 39 H 3.211199 4.744165 2.452182 0.000000 40 H 4.936315 6.139988 6.102099 4.947626 0.000000 41 H 4.543410 6.305319 4.805982 2.485928 4.298555 42 H 6.475373 7.226313 4.540597 5.390573 4.779908 43 H 6.823285 5.584534 6.717905 8.407976 9.362033 44 H 7.394456 8.425091 3.725769 4.796539 7.296145 45 H 8.090601 6.860051 7.402655 9.346623 11.164583 46 H 5.525975 4.802088 4.679305 6.245444 9.632634 47 H 9.821763 8.624094 8.815304 10.828546 13.294135 48 H 7.861521 7.114952 6.704803 8.312949 12.054421 41 42 43 44 45 41 H 0.000000 42 H 6.294812 0.000000 43 H 10.521157 7.635007 0.000000 44 H 5.990037 4.172295 9.322331 0.000000 45 H 11.677667 9.034256 2.253888 9.879797 0.000000 46 H 8.666885 8.284556 4.804399 7.817380 4.298975 47 H 13.265925 10.989714 4.693097 11.115621 2.446398 48 H 10.724090 10.396942 6.341738 9.337737 4.954997 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469267 4.304736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700524 0.0614226 0.0587174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89712 -24.71192 -24.70689 -19.13437 -14.42245 Alpha occ. eigenvalues -- -14.36175 -14.32867 -14.32862 -14.32615 -10.28510 Alpha occ. eigenvalues -- -10.28113 -10.27328 -10.25732 -10.25507 -10.23960 Alpha occ. eigenvalues -- -10.23836 -10.22981 -10.22979 -10.22843 -10.21775 Alpha occ. eigenvalues -- -10.21571 -10.21148 -10.20859 -10.20632 -10.20568 Alpha occ. eigenvalues -- -10.20259 -10.20105 -10.19840 -10.19590 -10.19472 Alpha occ. eigenvalues -- -10.16890 -7.98337 -5.94594 -5.94230 -5.93978 Alpha occ. eigenvalues -- -1.24939 -1.24479 -1.10485 -1.04836 -0.98540 Alpha occ. eigenvalues -- -0.93074 -0.92748 -0.89324 -0.88990 -0.86717 Alpha occ. eigenvalues -- -0.83538 -0.81652 -0.81031 -0.78481 -0.77842 Alpha occ. eigenvalues -- -0.77595 -0.75770 -0.73943 -0.68490 -0.66948 Alpha occ. eigenvalues -- -0.65275 -0.65093 -0.65026 -0.63856 -0.62042 Alpha occ. eigenvalues -- -0.61406 -0.59980 -0.58225 -0.57232 -0.55924 Alpha occ. eigenvalues -- -0.55403 -0.54762 -0.53574 -0.52763 -0.51293 Alpha occ. eigenvalues -- -0.50948 -0.49900 -0.49143 -0.48821 -0.48375 Alpha occ. eigenvalues -- -0.47736 -0.46997 -0.46468 -0.46035 -0.45327 Alpha occ. eigenvalues -- -0.45185 -0.44769 -0.44536 -0.44205 -0.43821 Alpha occ. eigenvalues -- -0.42630 -0.41538 -0.41437 -0.40780 -0.40184 Alpha occ. eigenvalues -- -0.39307 -0.39006 -0.38392 -0.38211 -0.37898 Alpha occ. eigenvalues -- -0.37575 -0.37488 -0.37149 -0.36613 -0.36059 Alpha occ. eigenvalues -- -0.35200 -0.34096 -0.31805 -0.30875 -0.30698 Alpha occ. eigenvalues -- -0.30462 -0.29581 -0.29040 -0.28645 -0.28234 Alpha occ. eigenvalues -- -0.27863 -0.26654 -0.24047 Alpha virt. eigenvalues -- -0.07953 -0.04766 -0.03740 -0.03193 -0.02590 Alpha virt. eigenvalues -- -0.02431 -0.01067 -0.00937 -0.00029 0.00347 Alpha virt. eigenvalues -- 0.00732 0.00758 0.01166 0.01309 0.01446 Alpha virt. eigenvalues -- 0.01690 0.02250 0.02417 0.02554 0.02695 Alpha virt. eigenvalues -- 0.03167 0.03290 0.04014 0.04408 0.04582 Alpha virt. eigenvalues -- 0.04718 0.05052 0.05147 0.05306 0.05960 Alpha virt. eigenvalues -- 0.06358 0.06673 0.06915 0.07256 0.07462 Alpha virt. eigenvalues -- 0.07627 0.07823 0.08243 0.08514 0.08918 Alpha virt. eigenvalues -- 0.09084 0.09283 0.09616 0.09804 0.10478 Alpha virt. eigenvalues -- 0.10532 0.10708 0.10747 0.11118 0.11345 Alpha virt. eigenvalues -- 0.11480 0.11671 0.11912 0.11999 0.12248 Alpha virt. eigenvalues -- 0.12514 0.12544 0.12624 0.12790 0.12871 Alpha virt. eigenvalues -- 0.13000 0.13107 0.13310 0.13682 0.13763 Alpha virt. eigenvalues -- 0.13900 0.14032 0.14347 0.14551 0.14819 Alpha virt. eigenvalues -- 0.14990 0.15195 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2.72540 Alpha virt. eigenvalues -- 2.72772 2.73711 2.74409 2.74858 2.76103 Alpha virt. eigenvalues -- 2.76500 2.76879 2.77808 2.78953 2.79365 Alpha virt. eigenvalues -- 2.80033 2.80289 2.81266 2.81600 2.82283 Alpha virt. eigenvalues -- 2.82675 2.84067 2.84678 2.85071 2.86133 Alpha virt. eigenvalues -- 2.86600 2.87196 2.88651 2.89818 2.90589 Alpha virt. eigenvalues -- 2.91140 2.91583 2.92634 2.93163 2.95226 Alpha virt. eigenvalues -- 2.95579 2.96033 2.97368 2.97704 2.98281 Alpha virt. eigenvalues -- 2.98928 3.01165 3.02748 3.03980 3.05460 Alpha virt. eigenvalues -- 3.06077 3.07502 3.08267 3.09113 3.10210 Alpha virt. eigenvalues -- 3.11780 3.13110 3.13938 3.14540 3.15597 Alpha virt. eigenvalues -- 3.17222 3.18799 3.19563 3.20238 3.20829 Alpha virt. eigenvalues -- 3.22863 3.25770 3.26368 3.27330 3.29804 Alpha virt. eigenvalues -- 3.33639 3.35431 3.37173 3.39514 3.42946 Alpha virt. eigenvalues -- 3.43424 3.47447 3.50213 3.51892 3.53785 Alpha virt. eigenvalues -- 3.54626 3.55920 3.57226 3.58110 3.61369 Alpha virt. eigenvalues -- 3.63711 3.67528 3.68806 3.71294 3.74304 Alpha virt. eigenvalues -- 3.77303 3.78135 3.78933 3.81419 3.82169 Alpha virt. eigenvalues -- 3.82808 3.84478 3.84661 3.89117 3.91004 Alpha virt. eigenvalues -- 3.91970 3.92600 3.93865 3.95394 3.96636 Alpha virt. eigenvalues -- 3.97218 3.99175 4.00507 4.01679 4.03200 Alpha virt. eigenvalues -- 4.04933 4.06162 4.07915 4.10234 4.11138 Alpha virt. eigenvalues -- 4.12475 4.15518 4.16789 4.19583 4.20581 Alpha virt. eigenvalues -- 4.23800 4.27993 4.33590 4.46914 4.47836 Alpha virt. eigenvalues -- 4.58903 4.60826 4.66235 4.80357 4.81429 Alpha virt. eigenvalues -- 4.82559 4.85719 4.87845 5.07423 5.09554 Alpha virt. eigenvalues -- 5.23553 5.42900 5.49844 5.71426 6.32245 Alpha virt. eigenvalues -- 6.39102 6.43140 6.51969 6.70655 6.80271 Alpha virt. eigenvalues -- 8.06903 17.31429 17.52253 17.54795 23.55668 Alpha virt. eigenvalues -- 23.58850 23.75892 23.77289 23.86089 23.86731 Alpha virt. eigenvalues -- 23.88981 23.90032 23.92420 23.93067 23.93938 Alpha virt. eigenvalues -- 23.94158 23.97489 24.00750 24.01053 24.06001 Alpha virt. eigenvalues -- 24.08500 24.08557 24.09649 24.16151 24.16988 Alpha virt. eigenvalues -- 24.45146 35.47944 35.52652 35.65979 35.67709 Alpha virt. eigenvalues -- 35.88092 50.00567 66.78764 66.82785 189.25854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.585251 -0.007146 0.000015 -0.005173 -0.057220 0.460058 2 F -0.007146 8.991414 -0.000825 0.000007 0.013357 -0.000475 3 F 0.000015 -0.000825 9.167183 -0.000003 -0.000022 0.000000 4 O -0.005173 0.000007 -0.000003 7.878452 0.031298 0.002724 5 N -0.057220 0.013357 -0.000022 0.031298 7.864444 -0.020251 6 N 0.460058 -0.000475 0.000000 0.002724 -0.020251 7.153205 7 N -0.012247 -0.003266 -0.000067 0.061067 0.223525 -0.007608 8 N -0.000045 0.000112 0.000029 -0.000290 0.038016 -0.000430 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.441026 -0.078520 0.002688 0.666593 -0.664200 -0.195681 11 C 0.059856 -0.052149 0.001491 -0.125678 -0.209109 -0.475900 12 C 0.582603 -0.111924 0.001044 -0.232806 -1.337638 0.147549 13 C -0.193148 -0.344430 -0.000360 -0.375729 0.078658 -0.069688 14 C -0.033594 0.009492 -0.000263 -0.035224 -0.053083 0.220124 15 C -3.519810 0.001022 -0.000025 -0.155049 0.048826 -0.729299 16 C -0.070961 0.691902 -0.027870 -0.034494 0.568647 -0.046968 17 C 0.064800 0.063588 -0.063083 0.132984 0.469498 0.010076 18 C 3.608334 0.002603 0.000000 -0.045605 -0.013248 0.720307 19 C -0.081988 -0.075386 -0.222765 0.064886 0.048852 -0.009172 20 C 0.024847 0.007736 -0.213907 0.121928 -0.043147 0.008186 21 C 0.009846 -0.003792 -0.000595 -0.017491 -0.043106 0.006089 22 C -3.951874 -0.001803 -0.000002 0.002116 0.004799 -0.507361 23 C -0.007217 0.051768 0.579753 0.008877 0.103002 -0.001726 24 C 0.273150 0.000274 -0.000000 -0.013360 -0.001916 -0.450928 25 C -0.002678 -0.000538 0.000091 0.004564 -0.183796 0.001677 26 C -0.602721 0.000078 -0.000000 -0.002545 -0.000648 -0.238979 27 C 0.848630 -0.000233 0.000000 0.005829 0.000309 0.584948 28 C -0.213842 0.000005 -0.000000 -0.000596 -0.000330 -0.055687 29 C 0.198342 -0.000019 0.000000 0.008201 0.001538 0.180643 30 C -0.031690 0.000000 0.000000 0.000287 0.000392 0.022196 31 C -0.020706 0.000000 -0.000000 0.000032 0.000046 -0.001670 32 H -0.084728 0.001770 0.000065 0.019172 -0.010225 -0.021299 33 H -0.081016 0.000283 0.000007 0.011496 0.140697 -0.020663 34 H -0.096323 -0.023585 -0.000246 0.003126 -0.045960 -0.028658 35 H 0.023739 0.000099 0.000013 -0.006190 -0.001933 -0.006397 36 H -0.018417 0.001406 -0.000667 0.005728 0.009091 0.034137 37 H 0.006608 -0.000652 -0.000001 -0.002726 -0.001294 -0.013053 38 H 0.002233 -0.000123 -0.000083 0.192695 -0.037963 -0.008189 39 H -0.000716 0.000853 0.000830 0.020916 0.003557 0.002498 40 H 0.001012 -0.014367 -0.017733 -0.000143 -0.001022 -0.000100 41 H -0.000182 0.000600 -0.023013 -0.000131 -0.002519 -0.000050 42 H 0.005707 -0.000073 -0.000088 0.000054 -0.110821 0.000544 43 H -0.117622 -0.000024 -0.000000 -0.000286 -0.001123 -0.003619 44 H -0.000055 0.000023 0.000002 -0.001018 0.000029 0.000092 45 H 0.031467 -0.000001 -0.000000 0.000104 -0.000036 0.003207 46 H 0.018135 -0.000017 0.000000 0.001346 -0.001297 0.038112 47 H -0.000902 0.000000 0.000000 -0.000002 -0.000003 -0.000385 48 H -0.001088 0.000000 -0.000000 -0.000068 -0.000009 -0.002103 7 8 9 10 11 12 1 S -0.012247 -0.000045 0.000047 -0.441026 0.059856 0.582603 2 F -0.003266 0.000112 0.000000 -0.078520 -0.052149 -0.111924 3 F -0.000067 0.000029 0.000000 0.002688 0.001491 0.001044 4 O 0.061067 -0.000290 -0.000000 0.666593 -0.125678 -0.232806 5 N 0.223525 0.038016 -0.000000 -0.664200 -0.209109 -1.337638 6 N -0.007608 -0.000430 -0.000009 -0.195681 -0.475900 0.147549 7 N 6.970674 -0.029802 -0.000000 -0.061398 -0.124289 -0.419004 8 N -0.029802 6.678613 -0.000000 0.000424 -0.001842 -0.022573 9 N -0.000000 -0.000000 6.996106 -0.000013 0.000028 0.000004 10 C -0.061398 0.000424 -0.000013 30.524470 -5.331953 -6.633596 11 C -0.124289 -0.001842 0.000028 -5.331953 13.875482 1.636218 12 C -0.419004 -0.022573 0.000004 -6.633596 1.636218 18.425846 13 C 0.190964 0.008006 -0.000001 5.145600 -5.020645 -3.370022 14 C -0.044880 0.001336 0.000003 0.878746 -0.914313 -0.368872 15 C -0.116417 0.006246 -0.000294 -7.517801 1.981897 2.049144 16 C 0.002503 0.006536 0.000000 -9.766857 0.578613 0.449640 17 C 0.291090 0.020867 -0.000000 2.096506 -1.361017 -3.464731 18 C 0.020284 -0.002144 -0.005729 -2.472287 0.975912 0.397021 19 C -0.003433 -0.014721 -0.000000 -0.555786 0.656704 0.014778 20 C 0.031028 0.009754 -0.000000 1.327715 0.314124 0.186761 21 C -0.122059 0.309421 0.000000 -0.298787 0.123848 -0.167670 22 C 0.014631 0.000234 0.000347 0.420882 -0.767856 -0.194464 23 C 0.036711 0.003222 0.000000 -1.552779 -0.323015 -0.537391 24 C 0.006517 -0.000126 0.051302 -0.135934 0.346143 -0.020562 25 C 0.316393 0.310204 -0.000000 0.105777 -0.022975 -0.198921 26 C 0.004714 -0.000017 0.023583 -0.019016 0.077566 -0.043775 27 C -0.011510 0.000078 0.007649 0.113623 -0.229452 0.072310 28 C 0.000485 -0.000002 -0.018367 0.012267 0.027618 -0.007881 29 C -0.002828 0.000026 0.035855 0.057628 -0.117922 0.005090 30 C -0.000248 0.000006 0.940526 0.032473 -0.030104 -0.008574 31 C 0.000014 0.000001 -0.781458 0.007049 -0.007872 -0.002721 32 H 0.010317 -0.000019 0.000001 -0.800866 0.740481 0.190642 33 H -0.005626 0.010927 -0.000000 0.106249 -0.111678 0.039169 34 H 0.022252 0.003550 0.000000 -0.012375 0.033993 0.236824 35 H 0.001555 0.000018 0.000004 -0.043769 0.068424 0.016571 36 H 0.002435 -0.000112 0.000000 0.092092 -0.279961 -0.118869 37 H -0.002381 0.000020 -0.000001 -0.165490 0.011336 0.020177 38 H 0.016578 0.005090 0.000000 0.085155 -0.030484 -0.116990 39 H -0.015661 -0.000550 -0.000000 -0.056551 0.038984 -0.005639 40 H -0.001693 0.000212 -0.000000 0.024393 0.000183 0.005619 41 H -0.000539 0.000141 -0.000000 0.044240 0.008754 0.024237 42 H -0.001163 -0.055748 0.000000 -0.018330 0.004625 0.054531 43 H 0.000135 -0.000002 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11 C -0.026640 0.001294 0.003693 -0.018770 -0.000135 0.002334 12 C -0.002537 -0.012615 -0.001877 -0.004408 0.000220 0.000312 13 C 0.004409 0.001974 0.000492 -0.007670 -0.000039 0.000104 14 C 0.005144 0.000578 -0.000685 0.001988 0.000032 0.000544 15 C 0.085764 -0.000376 -0.022308 -0.012263 0.000104 -0.002685 16 C 0.000395 -0.002548 -0.000131 -0.007131 0.000006 0.000147 17 C -0.001784 -0.003573 0.000192 0.007952 -0.000011 -0.000389 18 C -0.144280 0.000254 -0.004278 -0.035460 -0.009507 0.002268 19 C -0.000658 0.000287 0.000004 -0.000294 0.000001 0.000014 20 C -0.000151 -0.002331 -0.000001 0.001671 -0.000000 -0.000070 21 C -0.000801 0.026070 0.000001 -0.000142 0.000003 0.000013 22 C 0.544359 0.000016 -0.061579 0.015363 0.025820 0.003628 23 C 0.000067 -0.000106 -0.000003 0.000021 -0.000000 -0.000005 24 C -0.036578 0.000098 -0.045744 -0.189755 0.067291 0.089132 25 C 0.000127 0.436216 -0.000010 0.000265 0.000002 -0.000006 26 C 0.022035 0.000007 0.380526 -0.022526 0.009181 0.033416 27 C -0.059400 -0.000086 0.011252 0.426377 0.012904 0.003188 28 C -0.014481 0.000006 0.091582 -0.039780 0.228109 0.055944 29 C -0.008137 -0.000047 -0.032520 0.166220 0.074399 0.240033 30 C 0.003620 -0.000006 -0.034224 -0.053067 0.024960 -0.009530 31 C 0.001545 0.000001 0.052111 0.062726 -0.143642 -0.129856 32 H 0.000428 -0.000232 -0.000316 -0.002371 0.000067 0.000158 33 H 0.000516 -0.000285 -0.001642 -0.001885 0.000031 -0.000212 34 H 0.001055 0.000412 0.000114 -0.001058 -0.000000 0.000071 35 H -0.000327 -0.000031 0.000161 -0.003500 -0.000034 0.000401 36 H 0.000428 0.000056 -0.000038 -0.000555 -0.000001 0.000037 37 H -0.000625 0.000017 0.000041 0.002030 -0.000000 -0.000093 38 H -0.000123 -0.000944 0.000087 -0.003127 -0.000026 0.000073 39 H 0.000002 0.000049 -0.000003 0.000324 0.000001 -0.000008 40 H -0.000011 0.000013 0.000000 -0.000002 0.000000 -0.000000 41 H 0.000001 -0.000100 0.000000 -0.000034 -0.000000 0.000001 42 H -0.000039 0.000256 -0.000001 0.000033 0.000000 -0.000001 43 H 0.427808 0.000003 -0.022076 0.000945 0.004294 -0.000306 44 H 0.000003 0.462526 -0.000002 0.000019 0.000000 -0.000000 45 H -0.022076 -0.000002 0.571926 -0.006333 -0.033661 0.003679 46 H 0.000945 0.000019 -0.006333 0.529800 0.003568 -0.030875 47 H 0.004294 0.000000 -0.033661 0.003568 0.500416 -0.003903 48 H -0.000306 -0.000000 0.003679 -0.030875 -0.003903 0.502030 Mulliken charges: 1 1 S -0.150546 2 F -0.119044 3 F -0.181594 4 O -0.189875 5 N 0.193339 6 N 0.319975 7 N -0.173437 8 N -0.218211 9 N -0.252666 10 C 1.033604 11 C 0.014161 12 C -1.150251 13 C 0.790726 14 C -0.884794 15 C 0.208522 16 C -1.290290 17 C 0.030789 18 C -0.108184 19 C 0.281555 20 C -0.179081 21 C -0.010229 22 C -0.171057 23 C -0.795818 24 C 1.016150 25 C -0.089117 26 C -0.469449 27 C -0.192443 28 C -0.699545 29 C -0.719944 30 C 2.092817 31 C -1.835393 32 H 0.256226 33 H 0.325291 34 H 0.257384 35 H 0.189830 36 H 0.148472 37 H 0.173747 38 H 0.332113 39 H 0.215756 40 H 0.267539 41 H 0.245834 42 H 0.204911 43 H 0.341768 44 H 0.205245 45 H 0.110946 46 H 0.142421 47 H 0.239264 48 H 0.242583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.150546 2 F -0.119044 3 F -0.181594 4 O 0.142238 5 N 0.193339 6 N 0.319975 7 N -0.173437 8 N -0.218211 9 N -0.252666 10 C 1.033604 11 C 0.270386 12 C -0.567576 13 C 0.790726 14 C -0.372745 15 C 0.208522 16 C -1.290290 17 C 0.246546 18 C -0.108184 19 C 0.549094 20 C 0.066753 21 C 0.194681 22 C 0.170711 23 C -0.795818 24 C 1.016150 25 C 0.116129 26 C -0.358503 27 C -0.050022 28 C -0.460281 29 C -0.477362 30 C 2.092817 31 C -1.835393 Electronic spatial extent (au): = 17713.8767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3983 Y= -3.7723 Z= 5.7664 Tot= 8.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.6446 YY= -196.8775 ZZ= -170.4711 XY= -4.6365 XZ= 27.7687 YZ= -5.9443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9802 YY= 15.7869 ZZ= 42.1933 XY= -4.6365 XZ= 27.7687 YZ= -5.9443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -661.3268 YYY= 0.7349 ZZZ= -34.4050 XYY= 18.7774 XXY= -133.9883 XXZ= 248.9773 XZZ= -22.0242 YZZ= 13.5210 YYZ= -40.8355 XYZ= 36.9470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28171.4746 YYYY= -3218.6253 ZZZZ= -1997.0250 XXXY= -730.3449 XXXZ= 1777.1404 YYYX= 415.5927 YYYZ= -54.5969 ZZZX= 70.2660 ZZZY= 94.3991 XXYY= -4145.0027 XXZZ= -3564.8757 YYZZ= -872.6140 XXYZ= 68.5069 YYXZ= 84.6945 ZZXY= -46.5884 N-N= 3.072507417930D+03 E-N=-1.035283600361D+04 KE= 1.789677764848D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=methanol)\\gaussian input\\0,1\S,0.7547086712,-1.7406922 191,2.5279672695\F,-3.5803354301,-1.178424192,1.7334989278\F,-7.060149 3458,-1.177442807,-1.4140335287\O,-0.9209544706,0.3269817164,-1.293713 0986\N,-2.1461867886,2.0706723473,0.7521752193\N,1.561910559,-1.009132 6234,0.2021365172\N,-1.8338399859,2.8170046928,-0.3425416465\N,-3.4610 199421,3.8230305017,0.8497901326\N,8.7269971487,0.8824929657,-1.624263 7194\C,-1.5896662766,-0.1955989133,-0.1562991555\C,-0.8874651176,-1.55 29830016,0.2134727585\C,-1.4540721098,0.8131054058,1.0177795213\C,-3.0 752598669,-0.4598692323,-0.4829823469\C,-0.8122563379,-2.5033400807,-0 .9949161157\C,0.4848280869,-1.3778314589,0.8246763456\C,-3.992567814,- 0.9349382953,0.4554975781\C,-3.5770724763,-0.2391938399,-1.7702740611\ C,2.6686575191,-0.9715848632,1.0309204832\C,-5.3267595039,-1.184192036 ,0.1792152133\C,-4.9096443057,-0.4733328578,-2.1019668884\C,-3.1176553 902,2.6895392154,1.4469127525\C,2.4170137269,-1.3395074843,2.329403790 4\C,-5.7576386935,-0.9423771319,-1.1142612844\C,3.9734871947,-0.568969 0051,0.4757583328\C,-2.6517359804,3.8529751261,-0.240449991\C,5.104854 9692,-0.4131587008,1.295296023\C,4.1076161919,-0.3323764699,-0.9024238 047\C,6.3281387104,-0.041397045,0.7612188436\C,5.3270951063,0.04055484 23,-1.4483790236\C,6.4489035902,0.1881097385,-0.6191084936\C,7.7072387 847,0.5717993738,-1.1744625076\H,-1.512688587,-2.0211138677,0.97546950 05\H,-0.397202572,1.0340286982,1.1686838975\H,-1.86482127,0.4077087454 ,1.9396186198\H,-0.1794386063,-2.0863261995,-1.7772155417\H,-1.8068166 47,-2.6846994899,-1.4060595375\H,-0.3930098252,-3.461962293,-0.6825588 965\H,-1.0993922822,1.283983082,-1.3388392911\H,-2.8972720573,0.118260 5672,-2.5312809164\H,-5.9963152451,-1.551029452,0.9455568861\H,-5.2803 368686,-0.2981102012,-3.1035350058\H,-3.5314325932,2.2920803137,2.3606 125722\H,3.098443571,-1.4087031295,3.1620341547\H,-2.6588887016,4.6475 921521,-0.9707946675\H,5.0350321675,-0.5773199522,2.3630103053\H,3.243 55908,-0.4460761308,-1.5427014083\H,7.1899460712,0.0751207814,1.406176 8816\H,5.4150649425,0.2174587071,-2.5130435955\\Version=ES64L-G16RevA. 03\HF=-1795.8253304\RMSD=4.295e-09\RMSF=4.863e-06\Dipole=-2.1238633,-1 .4841198,2.2686692\Quadrupole=-43.1068538,11.7371802,31.3696736,-3.447 1447,20.6453758,-4.4194216\PG=C01 [X(C22H17F2N5O1S1)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 3 days 11 hours 38 minutes 0.3 seconds. Elapsed time: 0 days 20 hours 55 minutes 46.6 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 23 12:46:47 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-7166.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7547086712,-1.7406922191,2.5279672695 F,0,-3.5803354301,-1.178424192,1.7334989278 F,0,-7.0601493458,-1.177442807,-1.4140335287 O,0,-0.9209544706,0.3269817164,-1.2937130986 N,0,-2.1461867886,2.0706723473,0.7521752193 N,0,1.561910559,-1.0091326234,0.2021365172 N,0,-1.8338399859,2.8170046928,-0.3425416465 N,0,-3.4610199421,3.8230305017,0.8497901326 N,0,8.7269971487,0.8824929657,-1.6242637194 C,0,-1.5896662766,-0.1955989133,-0.1562991555 C,0,-0.8874651176,-1.5529830016,0.2134727585 C,0,-1.4540721098,0.8131054058,1.0177795213 C,0,-3.0752598669,-0.4598692323,-0.4829823469 C,0,-0.8122563379,-2.5033400807,-0.9949161157 C,0,0.4848280869,-1.3778314589,0.8246763456 C,0,-3.992567814,-0.9349382953,0.4554975781 C,0,-3.5770724763,-0.2391938399,-1.7702740611 C,0,2.6686575191,-0.9715848632,1.0309204832 C,0,-5.3267595039,-1.184192036,0.1792152133 C,0,-4.9096443057,-0.4733328578,-2.1019668884 C,0,-3.1176553902,2.6895392154,1.4469127525 C,0,2.4170137269,-1.3395074843,2.3294037904 C,0,-5.7576386935,-0.9423771319,-1.1142612844 C,0,3.9734871947,-0.5689690051,0.4757583328 C,0,-2.6517359804,3.8529751261,-0.240449991 C,0,5.1048549692,-0.4131587008,1.295296023 C,0,4.1076161919,-0.3323764699,-0.9024238047 C,0,6.3281387104,-0.041397045,0.7612188436 C,0,5.3270951063,0.0405548423,-1.4483790236 C,0,6.4489035902,0.1881097385,-0.6191084936 C,0,7.7072387847,0.5717993738,-1.1744625076 H,0,-1.512688587,-2.0211138677,0.9754695005 H,0,-0.397202572,1.0340286982,1.1686838975 H,0,-1.86482127,0.4077087454,1.9396186198 H,0,-0.1794386063,-2.0863261995,-1.7772155417 H,0,-1.806816647,-2.6846994899,-1.4060595375 H,0,-0.3930098252,-3.461962293,-0.6825588965 H,0,-1.0993922822,1.283983082,-1.3388392911 H,0,-2.8972720573,0.1182605672,-2.5312809164 H,0,-5.9963152451,-1.551029452,0.9455568861 H,0,-5.2803368686,-0.2981102012,-3.1035350058 H,0,-3.5314325932,2.2920803137,2.3606125722 H,0,3.098443571,-1.4087031295,3.1620341547 H,0,-2.6588887016,4.6475921521,-0.9707946675 H,0,5.0350321675,-0.5773199522,2.3630103053 H,0,3.24355908,-0.4460761308,-1.5427014083 H,0,7.1899460712,0.0751207814,1.4061768816 H,0,5.4150649425,0.2174587071,-2.5130435955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7215 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3647 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3571 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4191 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9745 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3612 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3451 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2975 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3832 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3239 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3264 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3581 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.157 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5724 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5439 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5392 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5124 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0876 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3992 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0892 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3851 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3931 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3729 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4741 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3846 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3837 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0789 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0782 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4048 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0793 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3856 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0825 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3872 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4045 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4028 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0828 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.428 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3359 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.2066 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6537 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1974 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1486 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6085 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0185 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0605 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2137 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9919 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.2953 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1058 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3734 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7923 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.7293 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.5953 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1823 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1477 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.1406 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.7002 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3578 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0731 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2334 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7076 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4394 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9251 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2589 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8505 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8886 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.8469 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7223 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6485 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8146 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5728 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1661 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2726 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3776 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3133 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4647 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4642 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0711 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3875 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.3082 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.3023 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3799 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3426 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2753 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0427 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0594 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8979 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2452 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3856 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3691 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3417 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0168 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6408 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.3981 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4152 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1819 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3448 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2905 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3647 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5438 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 120.0009 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4553 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.3808 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8734 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7455 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.037 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4195 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5427 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0203 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.135 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.8446 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.906 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1323 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9615 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9089 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1526 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9386 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6717 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1264 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2019 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9879 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0126 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5962 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5336 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2377 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.5167 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -159.1453 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.9872 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 81.8526 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.9962 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1929 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.6551 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.2809 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.5666 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.5785 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.4855 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.1998 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0123 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7154 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.7749 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.0718 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.7807 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.5723 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.6032 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.9059 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.342 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8338 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2065 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.8962 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3513 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8282 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.9641 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.3948 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.6515 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.4027 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.0437 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.91 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.6306 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.0105 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.0568 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.4432 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.1238 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1804 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.2167 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.2164 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8403 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.095 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.6619 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.2814 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.8842 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.6539 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4375 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.0244 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -57.1157 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.4224 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6483 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2175 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.4936 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.5949 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.5392 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.2631 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8464 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2877 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9883 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.0482 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.3034 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.7531 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8953 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.603 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0454 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3614 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6603 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8479 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1738 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6661 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1844 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1663 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3155 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9428 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0842 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0782 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8947 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0677 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9273 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4091 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4505 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.1375 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.0603 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5871 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.3892 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 174.9301 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -5.1188 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -5.6451 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 174.306 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9898 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0337 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0171 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9936 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9856 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0381 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1533 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8229 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.6421 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.6848 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.3097 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.3634 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.6593 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.2324 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.2933 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.815 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.1254 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) 179.9534 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.5537 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.2742 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.093 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.875 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) -179.9839 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0159 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0817 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9818 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.7466 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.1535 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0978 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9978 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9342 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) 0.0342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754709 -1.740692 2.527967 2 9 0 -3.580335 -1.178424 1.733499 3 9 0 -7.060149 -1.177443 -1.414034 4 8 0 -0.920954 0.326982 -1.293713 5 7 0 -2.146187 2.070672 0.752175 6 7 0 1.561911 -1.009133 0.202137 7 7 0 -1.833840 2.817005 -0.342542 8 7 0 -3.461020 3.823031 0.849790 9 7 0 8.726997 0.882493 -1.624264 10 6 0 -1.589666 -0.195599 -0.156299 11 6 0 -0.887465 -1.552983 0.213473 12 6 0 -1.454072 0.813105 1.017780 13 6 0 -3.075260 -0.459869 -0.482982 14 6 0 -0.812256 -2.503340 -0.994916 15 6 0 0.484828 -1.377831 0.824676 16 6 0 -3.992568 -0.934938 0.455498 17 6 0 -3.577072 -0.239194 -1.770274 18 6 0 2.668658 -0.971585 1.030920 19 6 0 -5.326760 -1.184192 0.179215 20 6 0 -4.909644 -0.473333 -2.101967 21 6 0 -3.117655 2.689539 1.446913 22 6 0 2.417014 -1.339507 2.329404 23 6 0 -5.757639 -0.942377 -1.114261 24 6 0 3.973487 -0.568969 0.475758 25 6 0 -2.651736 3.852975 -0.240450 26 6 0 5.104855 -0.413159 1.295296 27 6 0 4.107616 -0.332376 -0.902424 28 6 0 6.328139 -0.041397 0.761219 29 6 0 5.327095 0.040555 -1.448379 30 6 0 6.448904 0.188110 -0.619108 31 6 0 7.707239 0.571799 -1.174463 32 1 0 -1.512689 -2.021114 0.975470 33 1 0 -0.397203 1.034029 1.168684 34 1 0 -1.864821 0.407709 1.939619 35 1 0 -0.179439 -2.086326 -1.777216 36 1 0 -1.806817 -2.684699 -1.406060 37 1 0 -0.393010 -3.461962 -0.682559 38 1 0 -1.099392 1.283983 -1.338839 39 1 0 -2.897272 0.118261 -2.531281 40 1 0 -5.996315 -1.551029 0.945557 41 1 0 -5.280337 -0.298110 -3.103535 42 1 0 -3.531433 2.292080 2.360613 43 1 0 3.098444 -1.408703 3.162034 44 1 0 -2.658889 4.647592 -0.970795 45 1 0 5.035032 -0.577320 2.363010 46 1 0 3.243559 -0.446076 -1.542701 47 1 0 7.189946 0.075121 1.406177 48 1 0 5.415065 0.217459 -2.513044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442964 0.000000 3 F 8.770897 4.692128 0.000000 4 O 4.657077 4.301461 6.321984 0.000000 5 N 5.108339 3.684618 6.276125 2.954202 0.000000 6 N 2.568315 5.368093 8.773839 3.191769 4.851570 7 N 5.976036 4.829456 6.664684 2.817499 1.361241 8 N 7.179391 5.080327 6.563792 4.823784 2.192960 9 N 9.363734 12.922553 15.922359 9.669583 11.193094 10 C 3.884417 2.915484 5.698429 1.419146 2.504202 11 C 2.844091 3.114855 6.394673 2.409771 3.873688 12 C 3.698819 2.999907 6.426827 2.421472 1.459809 13 C 5.037359 2.384159 4.154649 2.432581 2.965203 14 C 3.930359 4.106326 6.400768 2.848125 5.074770 15 C 1.762301 4.170285 7.872653 3.061076 4.338165 16 C 5.242233 1.364737 3.600557 3.753264 3.539892 17 C 6.284402 3.627477 3.624782 2.757286 3.707515 18 C 2.548701 6.291765 10.033437 4.469397 5.702259 19 C 6.542980 2.337911 2.354385 4.885108 4.586771 20 C 7.424782 4.120075 2.365099 4.147701 4.717498 21 C 5.982544 3.906065 6.219471 4.232990 1.345142 22 C 1.721521 6.029034 10.190987 5.200596 5.910988 23 C 7.504252 3.592507 1.357075 5.003698 5.060102 24 C 3.993123 7.682030 11.210829 5.281034 6.670421 25 C 7.110353 5.483954 6.790914 4.066644 2.101782 26 C 4.712281 8.729845 12.486470 6.600088 7.683879 27 C 4.999292 8.171199 11.211372 5.086687 6.900898 28 C 6.088688 10.020779 13.611340 7.543726 8.733562 29 C 6.315923 9.536906 12.447029 6.256523 8.050699 30 C 6.785884 10.391718 13.601145 7.401972 8.905057 31 C 8.209341 11.786808 14.872558 8.632490 10.151283 32 H 2.762241 2.357944 6.098838 3.318568 4.146552 33 H 3.297518 3.917435 7.480367 2.614886 2.075345 34 H 3.438563 2.345483 6.383661 3.369248 2.062677 35 H 4.418902 4.971469 6.949975 2.570540 5.248481 36 H 4.788437 3.907821 5.465290 3.141273 5.233231 37 H 3.819359 4.605532 7.085537 3.874059 5.978473 38 H 5.247718 4.653793 6.449411 0.974540 2.467185 39 H 6.510657 4.509580 4.500737 2.341147 3.893215 40 H 6.936593 2.568394 2.615144 5.856667 5.289386 41 H 8.379537 5.202101 2.606794 4.761345 5.504592 42 H 5.887467 3.527048 6.223937 4.902071 2.134244 43 H 2.450582 6.833727 11.144097 6.246747 6.739408 44 H 8.043890 6.488816 7.314273 4.668229 3.141975 45 H 4.438673 8.659225 12.685410 7.047210 7.821545 46 H 4.943759 7.604956 10.330434 4.242969 6.375723 47 H 6.779961 10.847925 14.580388 8.552166 9.569395 48 H 7.138982 10.044841 12.600974 6.453209 8.442072 6 7 8 9 10 6 N 0.000000 7 N 5.144621 0.000000 8 N 6.999935 2.254209 0.000000 9 N 7.632329 10.812790 12.779494 0.000000 10 C 3.274561 3.028215 4.545719 10.476199 0.000000 11 C 2.509052 4.505726 5.994131 10.086957 1.572358 12 C 3.616901 2.451593 3.621562 10.518525 1.553812 13 C 4.719579 3.506957 4.502035 11.933052 1.543875 14 C 3.049961 5.456674 7.102243 10.141859 2.575522 15 C 1.297537 4.933079 6.528347 8.890429 2.581378 16 C 5.560749 4.401596 4.803777 13.015982 2.587442 17 C 5.558089 3.797055 4.835274 12.355955 2.560586 18 C 1.383178 6.042540 7.784221 6.869577 4.488314 19 C 6.890932 5.336880 5.385437 14.318931 3.880174 20 C 6.890355 4.835542 5.410187 13.712201 3.858110 21 C 6.093273 2.206032 1.326370 12.369047 3.637178 22 C 2.316380 6.518101 7.961930 7.770757 4.851879 23 C 7.437282 5.488597 5.642789 14.608043 4.341355 24 C 2.466640 6.771963 8.643000 5.395618 5.611379 25 C 6.449092 1.323862 1.358109 11.841211 4.186410 26 C 3.755348 7.827002 9.566503 4.829333 6.853545 27 C 2.856338 6.747812 8.810330 4.830698 5.747559 28 C 4.895510 8.718179 10.524698 3.506939 7.972280 29 C 4.242954 7.759545 9.839699 3.507011 7.040371 30 C 5.098091 8.694333 10.657246 2.584998 8.061019 31 C 6.493029 9.836932 11.806697 1.157047 9.383922 32 H 3.327959 5.024707 6.161641 10.956309 2.149263 33 H 2.991128 2.743489 4.155382 9.543298 2.165533 34 H 4.094969 3.318723 3.924283 11.185405 2.198309 35 H 2.847890 5.370101 7.251926 9.389456 2.861986 36 H 4.091716 5.603619 7.083488 11.123565 2.793685 37 H 3.258953 6.451126 8.051826 10.145720 3.518248 38 H 3.836081 1.970324 4.100506 9.838729 1.956510 39 H 5.350411 3.633825 5.047254 11.684621 2.729263 40 H 7.614007 6.169694 5.942846 15.142719 4.740236 41 H 7.632127 5.404199 5.993538 14.134620 4.724167 42 H 6.441985 3.234874 2.152057 12.966699 4.036564 43 H 3.358807 7.380114 8.703107 7.735557 5.870377 44 H 7.154680 2.103915 2.153566 12.010054 5.026245 45 H 4.113200 8.125445 9.686889 5.626723 7.097835 46 H 2.487857 6.153703 8.300643 5.642680 5.034374 47 H 5.856629 9.591906 11.304843 3.492556 8.921671 48 H 4.870680 8.000959 10.153506 3.493007 7.402102 11 12 13 14 15 11 C 0.000000 12 C 2.562485 0.000000 13 C 2.542910 2.549706 0.000000 14 C 1.539168 3.932135 3.091769 0.000000 15 C 1.512427 2.932035 3.902160 2.502022 0.000000 16 C 3.175251 3.133014 1.395668 3.831183 4.514368 17 C 3.591000 3.658922 1.399155 3.656740 4.952706 18 C 3.694896 4.492459 5.962075 4.308950 2.230848 19 C 4.454718 4.437352 2.456094 4.847626 5.850527 20 C 4.764959 4.829981 2.446683 4.704793 6.203522 21 C 4.949153 2.544144 3.693923 6.184124 5.468873 22 C 3.929671 4.619459 6.232844 4.778472 2.449289 23 C 5.084713 5.113512 2.797585 5.187259 6.551144 24 C 4.966481 5.626928 7.114487 5.367310 3.598159 25 C 5.704654 3.501192 4.340371 6.660004 6.191435 26 C 6.194953 6.678343 8.371304 6.680280 4.743071 27 C 5.261743 5.994304 7.196242 5.378363 4.147342 28 C 7.392554 7.833186 9.494581 7.754380 5.994528 29 C 6.627358 7.256928 8.472425 6.660981 5.534090 30 C 7.585967 8.094878 9.547151 7.753037 6.333000 31 C 8.961585 9.423045 10.853790 9.059278 7.743438 32 H 1.091187 2.835141 2.646922 2.146058 2.103954 33 H 2.800967 1.090208 3.483062 4.167303 2.591021 34 H 2.789107 1.087588 2.843738 4.265395 3.154695 35 H 2.179127 4.224144 3.564573 1.089198 2.777239 36 H 2.179191 4.270136 2.722295 1.091366 3.454811 37 H 2.166001 4.721568 4.030739 1.091921 2.717712 38 H 3.240827 2.429234 2.770842 3.813731 3.778334 39 H 3.790257 3.893773 2.135753 3.685173 4.993931 40 H 5.161037 5.121164 3.429857 5.616654 6.484584 41 H 5.645757 5.732394 3.428677 5.410458 7.059304 42 H 5.136661 2.882012 3.983384 6.453646 5.653114 43 H 4.960070 5.500878 7.231946 5.811372 3.506448 44 H 6.556490 4.484339 5.147571 7.385558 7.029396 45 H 6.375610 6.771366 8.595947 7.012561 4.869461 46 H 4.623284 5.496302 6.407079 4.580616 3.752765 47 H 8.325733 8.684154 10.451296 8.743509 6.885334 48 H 7.091561 7.746390 8.755886 6.963260 6.163811 16 17 18 19 20 16 C 0.000000 17 C 2.368703 0.000000 18 C 6.686133 6.884202 0.000000 19 C 1.385109 2.784768 8.043463 0.000000 20 C 2.755854 1.393050 8.215467 2.425510 0.000000 21 C 3.858136 4.374795 6.859905 4.636053 5.080308 22 C 6.690137 7.344870 1.372862 8.038250 8.606232 23 C 2.362133 2.383210 8.695121 1.384635 1.383712 24 C 7.974483 7.884438 1.474071 9.325290 9.250072 25 C 5.020586 4.465698 7.293788 5.718822 5.223058 26 C 9.150990 9.208900 2.513323 10.519444 10.575217 27 C 8.235291 7.734099 2.493393 9.534305 9.097789 28 C 10.363825 10.225497 3.785471 11.725245 11.604834 29 C 9.562032 8.914375 3.773413 10.846828 10.270447 30 C 10.556531 10.100889 4.284594 11.882204 11.474013 31 C 11.908505 11.329094 5.712534 13.221235 12.694026 32 H 2.756801 3.869887 4.311408 3.985172 4.837928 33 H 4.160783 4.513329 3.666192 5.495460 5.773337 34 H 2.921065 4.136858 4.824999 4.197402 5.136302 35 H 4.566252 3.867281 4.152099 5.579998 5.008199 36 H 3.362227 3.040881 5.376198 4.141813 3.873238 37 H 4.542889 4.659143 4.302534 5.502070 5.598805 38 H 4.063708 2.940256 4.990145 5.125135 4.264803 39 H 3.351081 1.081219 6.697508 3.865952 2.141013 40 H 2.152842 3.866444 8.684745 1.081737 3.410232 41 H 3.838048 2.163831 8.985199 3.400551 1.082245 42 H 3.775680 4.844962 7.131669 4.479527 5.427853 43 H 7.604751 8.382000 2.217529 8.940451 9.628816 44 H 5.914191 5.036160 7.997797 6.515348 5.706954 45 H 9.233854 9.558594 2.744018 10.606789 10.901533 46 H 7.522853 6.827562 2.688903 8.772695 8.172408 47 H 11.268213 11.230197 4.656013 12.639589 12.609836 48 H 9.931959 9.034311 4.638562 11.162422 10.355955 21 22 23 24 25 21 C 0.000000 22 C 6.902505 0.000000 23 C 5.169133 8.879273 0.000000 24 C 7.864180 2.540146 9.867239 0.000000 25 C 2.101870 7.697938 5.779756 7.997508 0.000000 26 C 8.789733 3.025226 11.139112 1.405671 8.984604 27 C 8.176546 3.783802 9.886366 1.404761 7.977733 28 C 9.856532 4.409217 12.263572 2.429857 9.839087 29 C 9.312016 4.964352 11.133244 2.430242 8.924987 30 C 10.101715 5.223359 12.268775 2.810621 9.818160 31 C 11.337317 6.626964 13.549881 4.238571 10.906276 32 H 4.998843 4.211922 4.852860 5.697066 6.105801 33 H 3.196715 3.860150 6.152422 4.706663 3.874924 34 H 2.649359 4.640992 5.128639 6.097756 4.152324 35 H 6.468154 4.915651 5.732752 4.962364 6.614318 36 H 6.224162 5.796893 4.327797 6.436573 6.694305 37 H 7.056863 4.633893 5.942552 5.364458 7.668482 38 H 3.716099 5.718725 5.167821 5.697394 3.196240 39 H 4.741948 7.347991 3.363717 7.531394 4.388199 40 H 5.149802 8.529002 2.161082 10.029063 6.464989 41 H 5.857458 9.478952 2.144786 9.925622 5.686678 42 H 1.078903 6.969463 5.243325 8.249976 3.158447 43 H 7.640492 1.078150 9.845525 2.947360 8.504512 44 H 3.144797 8.514779 6.393011 8.561159 1.079292 45 H 8.830511 2.726918 11.344886 2.165333 9.246184 46 H 7.696423 4.058891 9.025045 2.149902 7.411626 47 H 10.634072 5.063043 13.229810 3.409712 10.669689 48 H 9.726240 5.904384 11.319502 3.410213 9.135367 26 27 28 29 30 26 C 0.000000 27 C 2.414743 0.000000 28 C 1.385593 2.789820 0.000000 29 C 2.789803 1.387182 2.427164 0.000000 30 C 2.415147 2.415119 1.404479 1.402824 0.000000 31 C 3.720518 3.721401 2.454545 2.454045 1.427951 32 H 6.817602 6.161667 8.089731 7.543750 8.414885 33 H 5.690608 5.142951 6.822960 6.372095 7.126075 34 H 7.047366 6.655444 8.289446 7.958454 8.701341 35 H 6.337474 4.713856 7.278320 5.912163 7.102759 36 H 7.760697 6.384950 8.823924 7.636851 8.776630 37 H 6.590420 5.486190 7.678450 6.750830 7.754923 38 H 6.950658 5.469553 7.831672 6.546591 7.661313 39 H 8.885895 7.205880 9.796645 8.295718 9.540036 40 H 11.164813 10.343577 12.417936 11.682623 12.663185 41 H 11.278970 9.642600 12.237603 10.741129 11.999328 42 H 9.112556 8.711501 10.257403 9.902085 10.626031 43 H 2.915734 4.323971 4.250220 5.321949 5.298343 44 H 9.540549 8.401806 10.283635 9.231945 10.147046 45 H 1.082515 3.403404 2.127222 3.872178 3.387912 46 H 3.394074 1.081424 3.871233 2.141688 3.395504 47 H 2.144369 3.872525 1.082709 3.408797 2.159558 48 H 3.872642 2.146121 3.409033 1.082841 2.157933 31 32 33 34 35 31 C 0.000000 32 H 9.815929 0.000000 33 H 8.449021 3.258149 0.000000 34 H 10.067212 2.636809 1.772152 0.000000 35 H 8.344377 3.059262 4.296785 4.782842 0.000000 36 H 10.058612 2.489686 4.737642 4.556305 1.773180 37 H 9.062408 2.465519 4.862207 4.900653 1.770949 38 H 8.836910 4.055922 2.615955 3.478796 3.521005 39 H 10.700575 4.334892 4.558368 4.597682 3.579865 40 H 14.028125 4.508301 6.171092 4.679109 6.444850 41 H 13.158844 5.813965 6.623553 6.131666 5.565609 42 H 11.906463 4.959596 3.581450 2.550625 6.894050 43 H 6.630881 5.139908 4.707433 5.424726 5.966563 44 H 11.140474 7.040835 4.769741 5.203620 7.221056 45 H 4.579834 6.847077 5.790685 6.982658 6.827099 46 H 4.593050 5.607479 4.774669 6.241078 3.802937 47 H 2.678429 8.961895 7.651192 9.076562 8.313463 48 H 2.677950 8.073085 6.928518 8.535757 6.094862 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031800 4.842900 0.000000 39 H 3.211199 4.744165 2.452182 0.000000 40 H 4.936315 6.139988 6.102099 4.947626 0.000000 41 H 4.543410 6.305319 4.805982 2.485928 4.298555 42 H 6.475373 7.226313 4.540597 5.390573 4.779908 43 H 6.823285 5.584534 6.717905 8.407976 9.362033 44 H 7.394456 8.425091 3.725769 4.796539 7.296145 45 H 8.090601 6.860051 7.402655 9.346623 11.164583 46 H 5.525975 4.802088 4.679305 6.245444 9.632634 47 H 9.821763 8.624094 8.815304 10.828546 13.294135 48 H 7.861521 7.114952 6.704803 8.312949 12.054421 41 42 43 44 45 41 H 0.000000 42 H 6.294812 0.000000 43 H 10.521157 7.635007 0.000000 44 H 5.990037 4.172295 9.322331 0.000000 45 H 11.677667 9.034256 2.253888 9.879797 0.000000 46 H 8.666885 8.284556 4.804399 7.817380 4.298975 47 H 13.265925 10.989714 4.693097 11.115621 2.446398 48 H 10.724090 10.396942 6.341738 9.337737 4.954997 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469267 4.304736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700524 0.0614226 0.0587174 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.5074179300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.69D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-7166.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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1459 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1631 1007. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82533042 A.U. after 2 cycles NFock= 2 Conv=0.23D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.18221243D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 5.09D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.11D+02 1.68D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.28D+00 1.39D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.49D-02 1.06D-02. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.33D-05 4.94D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-07 3.03D-05. 74 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.64D-10 1.34D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.67D-13 7.50D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-13 2.10D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.67D-13 2.21D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.71D-13 2.52D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 7.21D-14 1.63D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-13 2.61D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.64D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 5.52D-14 1.11D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 3.36D-14 1.04D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 5.16D-14 1.09D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 8.92D-14 1.41D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 1.24D-13 1.79D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 6.23D-14 1.56D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.53D-13 1.68D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 7.58D-14 1.53D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 6.36D-14 1.22D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 1.80D-13 2.16D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 4.29D-14 1.28D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 6.10D-14 1.35D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-13 1.76D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 6.81D-14 1.23D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.63D-13 1.77D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 3.72D-14 7.85D-09. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.76D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 6.10D-14 1.68D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 5.45D-14 1.15D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 5.09D-14 1.15D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 4.10D-14 9.07D-09. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 8.74D-14 1.46D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 6.62D-14 1.01D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 7.41D-14 1.34D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 5.52D-14 1.03D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 8.26D-14 1.58D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 7.95D-14 1.54D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 4.96D-14 9.96D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 5.13D-14 1.32D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 7.47D-14 1.30D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 7.04D-14 1.12D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 1.11D-13 1.77D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 4.52D-14 8.99D-09. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 7.82D-14 1.41D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 2.32D-13 2.03D-08. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 5.14D-14 1.03D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 8.10D-14 1.28D-08. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 4.23D-14 1.09D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 8.10D-14 1.26D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 2.48D-14 6.55D-09. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 1.12D-13 1.51D-08. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 3.48D-14 7.60D-09. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 3.87D-14 8.94D-09. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 6.66D-14 1.21D-08. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 3.41D-14 7.88D-09. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 1.88D-14 6.67D-09. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 5.71D-14 1.02D-08. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 7.18D-14 1.30D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 3.90D-14 8.56D-09. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 3.43D-14 7.87D-09. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 7.03D-14 1.23D-08. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 1.42D-13 1.93D-08. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 3.27D-14 9.67D-09. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 5.07D-14 1.21D-08. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 3.02D-14 8.16D-09. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 5.06D-14 1.18D-08. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 4.53D-14 1.04D-08. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 4.89D-14 9.53D-09. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 3.37D-14 9.14D-09. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 3.86D-14 8.65D-09. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 9.26D-14 1.69D-08. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 7.73D-14 1.20D-08. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.62D-08. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 1.03D-08. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 4.99D-14 1.19D-08. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-13 1.48D-08. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 4.65D-14 8.78D-09. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 5.96D-14 1.18D-08. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 4.80D-14 9.30D-09. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 5.05D-14 1.02D-08. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 5.97D-14 1.17D-08. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 5.19D-14 9.67D-09. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 6.61D-14 1.34D-08. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 9.56D-14 1.28D-08. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 4.40D-14 1.25D-08. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 7.80D-14 1.36D-08. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 6.08D-14 1.16D-08. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 7.04D-14 1.17D-08. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 4.10D-14 1.18D-08. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 8.58D-14 1.59D-08. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 2.52D-14 7.28D-09. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 6.77D-14 1.32D-08. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.22D-08. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 2.22D-14 6.63D-09. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 6.44D-14 1.26D-08. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 8.49D-14 1.31D-08. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 3.18D-14 7.31D-09. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 5.45D-14 1.01D-08. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 8.44D-09. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 4.45D-14 1.20D-08. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D-14 6.69D-09. 3 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 3.18D-14 8.20D-09. 3 vectors produced by pass106 Test12= 7.80D-14 1.00D-09 XBig12= 7.43D-14 1.31D-08. 3 vectors produced by pass107 Test12= 7.80D-14 1.00D-09 XBig12= 1.51D-14 5.00D-09. 3 vectors produced by pass108 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 6.68D-09. 3 vectors produced by pass109 Test12= 7.80D-14 1.00D-09 XBig12= 8.67D-14 1.67D-08. 3 vectors produced by pass110 Test12= 7.80D-14 1.00D-09 XBig12= 2.65D-14 7.71D-09. 3 vectors produced by pass111 Test12= 7.80D-14 1.00D-09 XBig12= 6.89D-14 1.28D-08. 3 vectors produced by pass112 Test12= 7.80D-14 1.00D-09 XBig12= 3.66D-14 8.49D-09. 3 vectors produced by pass113 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.20D-08. 3 vectors produced by pass114 Test12= 7.80D-14 1.00D-09 XBig12= 1.75D-13 1.69D-08. 3 vectors produced by pass115 Test12= 7.80D-14 1.00D-09 XBig12= 3.22D-14 7.98D-09. 3 vectors produced by pass116 Test12= 7.80D-14 1.00D-09 XBig12= 4.41D-14 9.52D-09. 3 vectors produced by pass117 Test12= 7.80D-14 1.00D-09 XBig12= 8.44D-14 1.20D-08. 3 vectors produced by pass118 Test12= 7.80D-14 1.00D-09 XBig12= 5.60D-14 1.16D-08. 3 vectors produced by pass119 Test12= 7.80D-14 1.00D-09 XBig12= 4.10D-14 1.10D-08. 3 vectors produced by pass120 Test12= 7.80D-14 1.00D-09 XBig12= 2.43D-14 6.46D-09. 3 vectors produced by pass121 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-13 1.71D-08. 3 vectors produced by pass122 Test12= 7.80D-14 1.00D-09 XBig12= 4.65D-14 8.53D-09. 3 vectors produced by pass123 Test12= 7.80D-14 1.00D-09 XBig12= 6.07D-14 1.05D-08. 3 vectors produced by pass124 Test12= 7.80D-14 1.00D-09 XBig12= 9.44D-14 1.29D-08. 3 vectors produced by pass125 Test12= 7.80D-14 1.00D-09 XBig12= 2.81D-14 7.76D-09. 3 vectors produced by pass126 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-13 1.82D-08. 3 vectors produced by pass127 Test12= 7.80D-14 1.00D-09 XBig12= 4.60D-14 9.71D-09. 3 vectors produced by pass128 Test12= 7.80D-14 1.00D-09 XBig12= 3.28D-14 7.19D-09. 3 vectors produced by pass129 Test12= 7.80D-14 1.00D-09 XBig12= 3.94D-14 8.08D-09. 3 vectors produced by pass130 Test12= 7.80D-14 1.00D-09 XBig12= 2.27D-14 7.14D-09. 3 vectors produced by pass131 Test12= 7.80D-14 1.00D-09 XBig12= 6.91D-14 1.02D-08. 3 vectors produced by pass132 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D-13 1.45D-08. 3 vectors produced by pass133 Test12= 7.80D-14 1.00D-09 XBig12= 5.43D-14 9.79D-09. 3 vectors produced by pass134 Test12= 7.80D-14 1.00D-09 XBig12= 5.23D-14 1.09D-08. 3 vectors produced by pass135 Test12= 7.80D-14 1.00D-09 XBig12= 7.53D-14 1.06D-08. 3 vectors produced by pass136 Test12= 7.80D-14 1.00D-09 XBig12= 8.23D-14 1.27D-08. 3 vectors produced by pass137 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 6.59D-09. 3 vectors produced by pass138 Test12= 7.80D-14 1.00D-09 XBig12= 4.27D-14 9.19D-09. 3 vectors produced by pass139 Test12= 7.80D-14 1.00D-09 XBig12= 8.20D-14 1.14D-08. 3 vectors produced by pass140 Test12= 7.80D-14 1.00D-09 XBig12= 2.80D-14 7.12D-09. 3 vectors produced by pass141 Test12= 7.80D-14 1.00D-09 XBig12= 2.02D-14 6.52D-09. 3 vectors produced by pass142 Test12= 7.80D-14 1.00D-09 XBig12= 3.58D-14 9.67D-09. 3 vectors produced by pass143 Test12= 7.80D-14 1.00D-09 XBig12= 3.68D-14 9.21D-09. 3 vectors produced by pass144 Test12= 7.80D-14 1.00D-09 XBig12= 5.15D-14 1.18D-08. 3 vectors produced by pass145 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-14 4.79D-09. 3 vectors produced by pass146 Test12= 7.80D-14 1.00D-09 XBig12= 6.15D-14 1.20D-08. 3 vectors produced by pass147 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 6.05D-09. 3 vectors produced by pass148 Test12= 7.80D-14 1.00D-09 XBig12= 5.23D-14 9.53D-09. 3 vectors produced by pass149 Test12= 7.80D-14 1.00D-09 XBig12= 2.97D-14 7.33D-09. 3 vectors produced by pass150 Test12= 7.80D-14 1.00D-09 XBig12= 3.26D-14 7.65D-09. 3 vectors produced by pass151 Test12= 7.80D-14 1.00D-09 XBig12= 5.70D-14 1.05D-08. 3 vectors produced by pass152 Test12= 7.80D-14 1.00D-09 XBig12= 5.10D-14 9.11D-09. 3 vectors produced by pass153 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 8.39D-09. 3 vectors produced by pass154 Test12= 7.80D-14 1.00D-09 XBig12= 5.63D-14 1.48D-08. 3 vectors produced by pass155 Test12= 7.80D-14 1.00D-09 XBig12= 4.97D-14 8.57D-09. 3 vectors produced by pass156 Test12= 7.80D-14 1.00D-09 XBig12= 5.97D-14 1.09D-08. 3 vectors produced by pass157 Test12= 7.80D-14 1.00D-09 XBig12= 8.82D-14 1.36D-08. 3 vectors produced by pass158 Test12= 7.80D-14 1.00D-09 XBig12= 1.99D-14 6.82D-09. 3 vectors produced by pass159 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-13 1.37D-08. 3 vectors produced by pass160 Test12= 7.80D-14 1.00D-09 XBig12= 4.71D-14 1.00D-08. 3 vectors produced by pass161 Test12= 7.80D-14 1.00D-09 XBig12= 2.96D-14 6.83D-09. 3 vectors produced by pass162 Test12= 7.80D-14 1.00D-09 XBig12= 4.17D-14 7.49D-09. 3 vectors produced by pass163 Test12= 7.80D-14 1.00D-09 XBig12= 4.84D-14 8.78D-09. 3 vectors produced by pass164 Test12= 7.80D-14 1.00D-09 XBig12= 3.32D-14 7.13D-09. 3 vectors produced by pass165 Test12= 7.80D-14 1.00D-09 XBig12= 1.56D-14 6.34D-09. 3 vectors produced by pass166 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 7.42D-09. 2 vectors produced by pass167 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D-14 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1422 with 147 vectors. Isotropic polarizability for W= 0.000000 436.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89712 -24.71192 -24.70689 -19.13437 -14.42245 Alpha occ. eigenvalues -- -14.36175 -14.32867 -14.32862 -14.32615 -10.28510 Alpha occ. eigenvalues -- -10.28113 -10.27328 -10.25732 -10.25507 -10.23960 Alpha occ. eigenvalues -- -10.23836 -10.22981 -10.22979 -10.22843 -10.21775 Alpha occ. eigenvalues -- -10.21571 -10.21148 -10.20859 -10.20632 -10.20568 Alpha occ. eigenvalues -- -10.20259 -10.20105 -10.19840 -10.19590 -10.19472 Alpha occ. eigenvalues -- -10.16890 -7.98337 -5.94594 -5.94230 -5.93978 Alpha occ. eigenvalues -- -1.24939 -1.24479 -1.10485 -1.04836 -0.98540 Alpha occ. eigenvalues -- -0.93074 -0.92748 -0.89324 -0.88990 -0.86717 Alpha occ. eigenvalues -- -0.83538 -0.81652 -0.81031 -0.78481 -0.77842 Alpha occ. eigenvalues -- -0.77595 -0.75770 -0.73943 -0.68490 -0.66948 Alpha occ. eigenvalues -- -0.65275 -0.65093 -0.65026 -0.63856 -0.62042 Alpha occ. eigenvalues -- -0.61406 -0.59980 -0.58225 -0.57232 -0.55924 Alpha occ. eigenvalues -- -0.55403 -0.54762 -0.53574 -0.52763 -0.51293 Alpha occ. eigenvalues -- -0.50948 -0.49900 -0.49143 -0.48821 -0.48375 Alpha occ. eigenvalues -- -0.47736 -0.46997 -0.46468 -0.46035 -0.45327 Alpha occ. eigenvalues -- -0.45185 -0.44769 -0.44536 -0.44205 -0.43821 Alpha occ. eigenvalues -- -0.42630 -0.41538 -0.41437 -0.40780 -0.40184 Alpha occ. eigenvalues -- -0.39307 -0.39006 -0.38392 -0.38211 -0.37898 Alpha occ. eigenvalues -- -0.37575 -0.37488 -0.37149 -0.36613 -0.36059 Alpha occ. eigenvalues -- -0.35200 -0.34096 -0.31805 -0.30875 -0.30698 Alpha occ. eigenvalues -- -0.30462 -0.29581 -0.29040 -0.28645 -0.28234 Alpha occ. eigenvalues -- -0.27863 -0.26654 -0.24047 Alpha virt. eigenvalues -- -0.07953 -0.04766 -0.03740 -0.03193 -0.02590 Alpha virt. eigenvalues -- -0.02431 -0.01067 -0.00937 -0.00029 0.00347 Alpha virt. eigenvalues -- 0.00732 0.00758 0.01166 0.01309 0.01446 Alpha virt. eigenvalues -- 0.01690 0.02250 0.02417 0.02554 0.02695 Alpha virt. eigenvalues -- 0.03167 0.03290 0.04014 0.04408 0.04582 Alpha virt. eigenvalues -- 0.04718 0.05052 0.05147 0.05306 0.05960 Alpha virt. eigenvalues -- 0.06358 0.06673 0.06915 0.07256 0.07462 Alpha virt. eigenvalues -- 0.07627 0.07823 0.08243 0.08514 0.08918 Alpha virt. eigenvalues -- 0.09084 0.09283 0.09616 0.09804 0.10478 Alpha virt. eigenvalues -- 0.10532 0.10708 0.10747 0.11118 0.11345 Alpha virt. eigenvalues -- 0.11480 0.11671 0.11912 0.11999 0.12248 Alpha virt. eigenvalues -- 0.12514 0.12544 0.12624 0.12790 0.12871 Alpha virt. eigenvalues -- 0.13000 0.13107 0.13310 0.13682 0.13763 Alpha virt. eigenvalues -- 0.13900 0.14032 0.14347 0.14551 0.14819 Alpha virt. eigenvalues -- 0.14990 0.15195 0.15527 0.15622 0.15690 Alpha virt. eigenvalues -- 0.15985 0.16412 0.16536 0.16682 0.16844 Alpha virt. eigenvalues -- 0.16862 0.17256 0.17389 0.17634 0.17793 Alpha virt. eigenvalues -- 0.17936 0.18168 0.18397 0.18674 0.19043 Alpha virt. eigenvalues -- 0.19167 0.19468 0.19578 0.19671 0.19837 Alpha virt. eigenvalues -- 0.20376 0.20458 0.20778 0.20943 0.21110 Alpha virt. eigenvalues -- 0.21545 0.21743 0.22189 0.22528 0.22588 Alpha virt. eigenvalues -- 0.22796 0.22975 0.23115 0.23381 0.23652 Alpha virt. eigenvalues -- 0.23963 0.24120 0.24164 0.24508 0.24640 Alpha virt. eigenvalues -- 0.24780 0.25198 0.25581 0.25758 0.25881 Alpha virt. eigenvalues -- 0.26120 0.26246 0.26367 0.26513 0.26820 Alpha virt. eigenvalues -- 0.27041 0.27219 0.27615 0.27661 0.27950 Alpha virt. eigenvalues -- 0.28100 0.28253 0.28400 0.28804 0.29228 Alpha virt. eigenvalues -- 0.29354 0.29624 0.29775 0.30193 0.30433 Alpha virt. eigenvalues -- 0.30591 0.30894 0.31071 0.31461 0.31651 Alpha virt. eigenvalues -- 0.31941 0.32147 0.32469 0.32545 0.32910 Alpha virt. eigenvalues -- 0.33344 0.33746 0.33922 0.34504 0.34619 Alpha virt. eigenvalues -- 0.35086 0.35194 0.35214 0.35463 0.36182 Alpha virt. eigenvalues -- 0.36364 0.36474 0.36768 0.37099 0.37683 Alpha virt. eigenvalues -- 0.37942 0.38263 0.38860 0.39276 0.39500 Alpha virt. eigenvalues -- 0.40173 0.40362 0.40686 0.40837 0.41395 Alpha virt. eigenvalues -- 0.41602 0.41993 0.42448 0.42814 0.43145 Alpha virt. eigenvalues -- 0.43425 0.43926 0.44467 0.44805 0.44956 Alpha virt. eigenvalues -- 0.45166 0.45871 0.46476 0.46766 0.47199 Alpha virt. eigenvalues -- 0.47898 0.48051 0.48452 0.49950 0.50172 Alpha virt. eigenvalues -- 0.50363 0.51208 0.51968 0.52569 0.53820 Alpha virt. eigenvalues -- 0.54156 0.54890 0.55387 0.55707 0.55999 Alpha virt. eigenvalues -- 0.56636 0.57359 0.57591 0.57921 0.58259 Alpha virt. eigenvalues -- 0.58802 0.59263 0.59780 0.60010 0.60224 Alpha virt. eigenvalues -- 0.60971 0.61193 0.61768 0.62136 0.62232 Alpha virt. eigenvalues -- 0.63184 0.63579 0.63620 0.63962 0.64042 Alpha virt. eigenvalues -- 0.64457 0.64577 0.65380 0.65567 0.65940 Alpha virt. eigenvalues -- 0.66451 0.67050 0.67879 0.68256 0.68965 Alpha virt. eigenvalues -- 0.69084 0.69248 0.69919 0.70252 0.70593 Alpha virt. eigenvalues -- 0.71041 0.71540 0.71911 0.72043 0.72596 Alpha virt. eigenvalues -- 0.73034 0.73426 0.74034 0.74351 0.75168 Alpha virt. eigenvalues -- 0.75463 0.75910 0.76240 0.76678 0.77165 Alpha virt. eigenvalues -- 0.77516 0.77745 0.78406 0.78580 0.78832 Alpha virt. eigenvalues -- 0.79204 0.80033 0.80626 0.80910 0.81912 Alpha virt. eigenvalues -- 0.82381 0.82948 0.83012 0.83590 0.84361 Alpha virt. eigenvalues -- 0.84724 0.86546 0.86683 0.87209 0.87437 Alpha virt. eigenvalues -- 0.88128 0.88287 0.88667 0.89233 0.89476 Alpha virt. eigenvalues -- 0.89759 0.89949 0.90328 0.90996 0.91496 Alpha virt. eigenvalues -- 0.91885 0.92008 0.92681 0.93176 0.93518 Alpha virt. eigenvalues -- 0.94207 0.94482 0.95376 0.95441 0.96172 Alpha virt. eigenvalues -- 0.96591 0.97122 0.97353 0.97733 0.98375 Alpha virt. eigenvalues -- 0.98478 0.99418 0.99703 1.00517 1.01186 Alpha virt. eigenvalues -- 1.01371 1.02031 1.02377 1.03369 1.03546 Alpha virt. eigenvalues -- 1.03836 1.04710 1.05501 1.06074 1.06177 Alpha virt. eigenvalues -- 1.06388 1.06946 1.06966 1.07750 1.08431 Alpha virt. eigenvalues -- 1.09547 1.10355 1.10563 1.11904 1.12406 Alpha virt. eigenvalues -- 1.13332 1.13940 1.14605 1.15891 1.16897 Alpha virt. eigenvalues -- 1.17505 1.17756 1.18267 1.19123 1.20951 Alpha virt. eigenvalues -- 1.21491 1.23628 1.24105 1.25923 1.27320 Alpha virt. eigenvalues -- 1.27389 1.27981 1.29439 1.29906 1.30174 Alpha virt. eigenvalues -- 1.30853 1.31654 1.32411 1.33890 1.34530 Alpha virt. eigenvalues -- 1.35248 1.36660 1.37431 1.37901 1.39324 Alpha virt. eigenvalues -- 1.39986 1.41421 1.43488 1.44228 1.44328 Alpha virt. eigenvalues -- 1.45112 1.45651 1.46708 1.47659 1.48423 Alpha virt. eigenvalues -- 1.49425 1.49733 1.50017 1.50774 1.51217 Alpha virt. eigenvalues -- 1.51857 1.51913 1.52038 1.52567 1.53010 Alpha virt. eigenvalues -- 1.54203 1.54922 1.55130 1.55537 1.56007 Alpha virt. eigenvalues -- 1.56666 1.57448 1.58265 1.58932 1.59683 Alpha virt. eigenvalues -- 1.60049 1.60691 1.61301 1.61689 1.62188 Alpha virt. eigenvalues -- 1.63078 1.63654 1.64986 1.65398 1.66722 Alpha virt. eigenvalues -- 1.67284 1.67791 1.68032 1.68694 1.68809 Alpha virt. eigenvalues -- 1.69908 1.69928 1.70592 1.71862 1.72478 Alpha virt. eigenvalues -- 1.73300 1.73918 1.74201 1.74543 1.75608 Alpha virt. eigenvalues -- 1.75723 1.76049 1.76339 1.77677 1.78397 Alpha virt. eigenvalues -- 1.78992 1.79458 1.80325 1.81406 1.81785 Alpha virt. eigenvalues -- 1.83237 1.83619 1.84520 1.85914 1.87757 Alpha virt. eigenvalues -- 1.88153 1.89250 1.89437 1.90091 1.90908 Alpha virt. eigenvalues -- 1.91271 1.92194 1.93138 1.93522 1.94603 Alpha virt. eigenvalues -- 1.95036 1.95588 1.95785 1.96179 1.96768 Alpha virt. eigenvalues -- 1.97541 1.98355 1.98684 1.99379 1.99562 Alpha virt. eigenvalues -- 1.99789 2.01349 2.01717 2.03531 2.04711 Alpha virt. eigenvalues -- 2.05118 2.06294 2.07245 2.07938 2.08341 Alpha virt. eigenvalues -- 2.09077 2.09216 2.09720 2.10256 2.11709 Alpha virt. eigenvalues -- 2.12252 2.12604 2.13789 2.14481 2.15131 Alpha virt. eigenvalues -- 2.16477 2.17403 2.19670 2.21119 2.21279 Alpha virt. eigenvalues -- 2.22847 2.23567 2.24809 2.27017 2.28830 Alpha virt. eigenvalues -- 2.29156 2.31382 2.31739 2.32459 2.33443 Alpha virt. eigenvalues -- 2.34266 2.35253 2.35549 2.36172 2.38129 Alpha virt. eigenvalues -- 2.39568 2.41153 2.43409 2.43827 2.44591 Alpha virt. eigenvalues -- 2.45108 2.45637 2.46285 2.46926 2.47554 Alpha virt. eigenvalues -- 2.49488 2.51837 2.52780 2.55222 2.55775 Alpha virt. eigenvalues -- 2.58403 2.59402 2.59992 2.60282 2.60992 Alpha virt. eigenvalues -- 2.62133 2.62291 2.63088 2.63645 2.64264 Alpha virt. eigenvalues -- 2.65593 2.66605 2.67513 2.68691 2.69226 Alpha virt. eigenvalues -- 2.70153 2.71164 2.71397 2.71654 2.72540 Alpha virt. eigenvalues -- 2.72772 2.73711 2.74409 2.74858 2.76103 Alpha virt. eigenvalues -- 2.76500 2.76879 2.77808 2.78953 2.79365 Alpha virt. eigenvalues -- 2.80033 2.80289 2.81266 2.81600 2.82283 Alpha virt. eigenvalues -- 2.82675 2.84067 2.84678 2.85071 2.86133 Alpha virt. eigenvalues -- 2.86600 2.87196 2.88651 2.89818 2.90589 Alpha virt. eigenvalues -- 2.91140 2.91583 2.92634 2.93163 2.95226 Alpha virt. eigenvalues -- 2.95579 2.96033 2.97368 2.97704 2.98281 Alpha virt. eigenvalues -- 2.98928 3.01165 3.02748 3.03980 3.05460 Alpha virt. eigenvalues -- 3.06077 3.07502 3.08267 3.09113 3.10210 Alpha virt. eigenvalues -- 3.11780 3.13110 3.13938 3.14540 3.15597 Alpha virt. eigenvalues -- 3.17222 3.18799 3.19563 3.20238 3.20829 Alpha virt. eigenvalues -- 3.22863 3.25770 3.26368 3.27330 3.29804 Alpha virt. eigenvalues -- 3.33639 3.35431 3.37173 3.39514 3.42946 Alpha virt. eigenvalues -- 3.43424 3.47447 3.50213 3.51892 3.53785 Alpha virt. eigenvalues -- 3.54626 3.55920 3.57226 3.58110 3.61369 Alpha virt. eigenvalues -- 3.63711 3.67528 3.68806 3.71294 3.74304 Alpha virt. eigenvalues -- 3.77303 3.78135 3.78933 3.81419 3.82169 Alpha virt. eigenvalues -- 3.82808 3.84478 3.84661 3.89117 3.91004 Alpha virt. eigenvalues -- 3.91970 3.92600 3.93865 3.95394 3.96636 Alpha virt. eigenvalues -- 3.97218 3.99175 4.00507 4.01679 4.03200 Alpha virt. eigenvalues -- 4.04933 4.06162 4.07915 4.10234 4.11138 Alpha virt. eigenvalues -- 4.12475 4.15518 4.16789 4.19583 4.20581 Alpha virt. eigenvalues -- 4.23800 4.27993 4.33590 4.46914 4.47836 Alpha virt. eigenvalues -- 4.58903 4.60826 4.66235 4.80357 4.81429 Alpha virt. eigenvalues -- 4.82559 4.85719 4.87845 5.07423 5.09554 Alpha virt. eigenvalues -- 5.23553 5.42900 5.49844 5.71426 6.32245 Alpha virt. eigenvalues -- 6.39102 6.43140 6.51969 6.70655 6.80271 Alpha virt. eigenvalues -- 8.06903 17.31429 17.52253 17.54796 23.55668 Alpha virt. eigenvalues -- 23.58850 23.75892 23.77289 23.86089 23.86731 Alpha virt. eigenvalues -- 23.88981 23.90032 23.92420 23.93067 23.93938 Alpha virt. eigenvalues -- 23.94158 23.97489 24.00750 24.01053 24.06001 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0.147549 13 C -0.193148 -0.344430 -0.000360 -0.375729 0.078658 -0.069688 14 C -0.033594 0.009492 -0.000263 -0.035224 -0.053083 0.220124 15 C -3.519811 0.001022 -0.000025 -0.155049 0.048826 -0.729299 16 C -0.070961 0.691902 -0.027870 -0.034494 0.568647 -0.046968 17 C 0.064800 0.063588 -0.063083 0.132984 0.469498 0.010076 18 C 3.608335 0.002603 0.000000 -0.045605 -0.013248 0.720307 19 C -0.081988 -0.075386 -0.222765 0.064886 0.048852 -0.009172 20 C 0.024847 0.007736 -0.213907 0.121928 -0.043147 0.008186 21 C 0.009846 -0.003792 -0.000595 -0.017491 -0.043106 0.006089 22 C -3.951874 -0.001803 -0.000002 0.002116 0.004799 -0.507362 23 C -0.007217 0.051768 0.579753 0.008877 0.103002 -0.001726 24 C 0.273150 0.000274 -0.000000 -0.013360 -0.001916 -0.450928 25 C -0.002678 -0.000538 0.000091 0.004564 -0.183796 0.001677 26 C -0.602721 0.000078 -0.000000 -0.002545 -0.000648 -0.238979 27 C 0.848630 -0.000233 0.000000 0.005829 0.000309 0.584948 28 C -0.213842 0.000005 -0.000000 -0.000596 -0.000330 -0.055687 29 C 0.198342 -0.000019 0.000000 0.008201 0.001538 0.180643 30 C -0.031690 0.000000 0.000000 0.000287 0.000392 0.022196 31 C -0.020706 0.000000 -0.000000 0.000032 0.000046 -0.001670 32 H -0.084728 0.001770 0.000065 0.019172 -0.010225 -0.021298 33 H -0.081016 0.000283 0.000007 0.011496 0.140697 -0.020663 34 H -0.096323 -0.023585 -0.000246 0.003126 -0.045960 -0.028658 35 H 0.023739 0.000099 0.000013 -0.006190 -0.001933 -0.006397 36 H -0.018417 0.001406 -0.000667 0.005728 0.009091 0.034137 37 H 0.006608 -0.000652 -0.000001 -0.002726 -0.001294 -0.013053 38 H 0.002233 -0.000123 -0.000083 0.192695 -0.037963 -0.008189 39 H -0.000716 0.000853 0.000830 0.020916 0.003557 0.002498 40 H 0.001012 -0.014367 -0.017733 -0.000143 -0.001022 -0.000100 41 H -0.000182 0.000600 -0.023013 -0.000131 -0.002519 -0.000050 42 H 0.005707 -0.000073 -0.000088 0.000054 -0.110821 0.000544 43 H -0.117622 -0.000024 -0.000000 -0.000286 -0.001123 -0.003619 44 H -0.000055 0.000023 0.000002 -0.001018 0.000029 0.000092 45 H 0.031467 -0.000001 -0.000000 0.000104 -0.000036 0.003207 46 H 0.018135 -0.000017 0.000000 0.001346 -0.001297 0.038112 47 H -0.000902 0.000000 0.000000 -0.000002 -0.000003 -0.000385 48 H -0.001088 0.000000 -0.000000 -0.000068 -0.000009 -0.002103 7 8 9 10 11 12 1 S -0.012247 -0.000045 0.000047 -0.441026 0.059856 0.582603 2 F -0.003266 0.000112 0.000000 -0.078520 -0.052149 -0.111924 3 F -0.000067 0.000029 0.000000 0.002688 0.001491 0.001044 4 O 0.061067 -0.000290 -0.000000 0.666593 -0.125678 -0.232806 5 N 0.223525 0.038016 -0.000000 -0.664200 -0.209109 -1.337638 6 N -0.007608 -0.000430 -0.000009 -0.195681 -0.475900 0.147549 7 N 6.970673 -0.029802 -0.000000 -0.061398 -0.124289 -0.419004 8 N -0.029802 6.678613 -0.000000 0.000424 -0.001842 -0.022573 9 N -0.000000 -0.000000 6.996106 -0.000013 0.000028 0.000004 10 C -0.061398 0.000424 -0.000013 30.524470 -5.331953 -6.633596 11 C -0.124289 -0.001842 0.000028 -5.331953 13.875483 1.636218 12 C -0.419004 -0.022573 0.000004 -6.633596 1.636218 18.425847 13 C 0.190964 0.008006 -0.000001 5.145599 -5.020645 -3.370023 14 C -0.044880 0.001336 0.000003 0.878746 -0.914313 -0.368872 15 C -0.116417 0.006246 -0.000294 -7.517801 1.981896 2.049144 16 C 0.002503 0.006536 0.000000 -9.766858 0.578613 0.449640 17 C 0.291089 0.020867 -0.000000 2.096506 -1.361017 -3.464731 18 C 0.020284 -0.002144 -0.005729 -2.472287 0.975913 0.397022 19 C -0.003433 -0.014721 -0.000000 -0.555785 0.656704 0.014777 20 C 0.031028 0.009754 -0.000000 1.327716 0.314124 0.186762 21 C -0.122059 0.309421 0.000000 -0.298787 0.123848 -0.167669 22 C 0.014631 0.000234 0.000347 0.420882 -0.767856 -0.194464 23 C 0.036711 0.003222 0.000000 -1.552779 -0.323015 -0.537391 24 C 0.006517 -0.000126 0.051302 -0.135934 0.346143 -0.020562 25 C 0.316393 0.310204 -0.000000 0.105777 -0.022975 -0.198921 26 C 0.004714 -0.000017 0.023583 -0.019016 0.077566 -0.043775 27 C -0.011510 0.000078 0.007649 0.113623 -0.229452 0.072310 28 C 0.000485 -0.000002 -0.018367 0.012267 0.027618 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0.000492 -0.007670 -0.000039 0.000104 14 C 0.005144 0.000578 -0.000685 0.001988 0.000032 0.000544 15 C 0.085764 -0.000376 -0.022308 -0.012263 0.000104 -0.002685 16 C 0.000395 -0.002548 -0.000131 -0.007131 0.000006 0.000147 17 C -0.001784 -0.003573 0.000192 0.007952 -0.000011 -0.000389 18 C -0.144280 0.000254 -0.004278 -0.035460 -0.009507 0.002268 19 C -0.000658 0.000287 0.000004 -0.000294 0.000001 0.000014 20 C -0.000151 -0.002331 -0.000001 0.001671 -0.000000 -0.000070 21 C -0.000801 0.026070 0.000001 -0.000142 0.000003 0.000013 22 C 0.544359 0.000016 -0.061579 0.015363 0.025820 0.003628 23 C 0.000067 -0.000106 -0.000003 0.000021 -0.000000 -0.000005 24 C -0.036578 0.000098 -0.045744 -0.189755 0.067291 0.089132 25 C 0.000127 0.436216 -0.000010 0.000265 0.000002 -0.000006 26 C 0.022035 0.000007 0.380526 -0.022526 0.009181 0.033416 27 C -0.059400 -0.000086 0.011252 0.426377 0.012904 0.003188 28 C -0.014481 0.000006 0.091582 -0.039780 0.228109 0.055944 29 C -0.008137 -0.000047 -0.032520 0.166220 0.074399 0.240033 30 C 0.003620 -0.000006 -0.034224 -0.053067 0.024960 -0.009530 31 C 0.001545 0.000001 0.052111 0.062726 -0.143642 -0.129856 32 H 0.000428 -0.000232 -0.000316 -0.002371 0.000067 0.000158 33 H 0.000516 -0.000285 -0.001642 -0.001885 0.000031 -0.000212 34 H 0.001055 0.000412 0.000114 -0.001058 -0.000000 0.000071 35 H -0.000327 -0.000031 0.000161 -0.003500 -0.000034 0.000401 36 H 0.000428 0.000056 -0.000038 -0.000555 -0.000001 0.000037 37 H -0.000625 0.000017 0.000041 0.002030 -0.000000 -0.000093 38 H -0.000123 -0.000944 0.000087 -0.003127 -0.000026 0.000073 39 H 0.000002 0.000049 -0.000003 0.000324 0.000001 -0.000008 40 H -0.000011 0.000013 0.000000 -0.000002 0.000000 -0.000000 41 H 0.000001 -0.000100 0.000000 -0.000034 -0.000000 0.000001 42 H -0.000039 0.000256 -0.000001 0.000033 0.000000 -0.000001 43 H 0.427808 0.000003 -0.022076 0.000945 0.004294 -0.000306 44 H 0.000003 0.462526 -0.000002 0.000019 0.000000 -0.000000 45 H -0.022076 -0.000002 0.571926 -0.006333 -0.033661 0.003679 46 H 0.000945 0.000019 -0.006333 0.529800 0.003568 -0.030875 47 H 0.004294 0.000000 -0.033661 0.003568 0.500416 -0.003903 48 H -0.000306 -0.000000 0.003679 -0.030875 -0.003903 0.502030 Mulliken charges: 1 1 S -0.150546 2 F -0.119044 3 F -0.181594 4 O -0.189875 5 N 0.193339 6 N 0.319975 7 N -0.173437 8 N -0.218211 9 N -0.252666 10 C 1.033604 11 C 0.014161 12 C -1.150251 13 C 0.790726 14 C -0.884794 15 C 0.208522 16 C -1.290290 17 C 0.030789 18 C -0.108184 19 C 0.281555 20 C -0.179081 21 C -0.010229 22 C -0.171057 23 C -0.795818 24 C 1.016150 25 C -0.089117 26 C -0.469449 27 C -0.192443 28 C -0.699545 29 C -0.719944 30 C 2.092817 31 C -1.835393 32 H 0.256226 33 H 0.325291 34 H 0.257384 35 H 0.189830 36 H 0.148472 37 H 0.173747 38 H 0.332113 39 H 0.215756 40 H 0.267539 41 H 0.245834 42 H 0.204911 43 H 0.341768 44 H 0.205245 45 H 0.110946 46 H 0.142421 47 H 0.239264 48 H 0.242583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.150546 2 F -0.119044 3 F -0.181594 4 O 0.142238 5 N 0.193339 6 N 0.319975 7 N -0.173437 8 N -0.218211 9 N -0.252666 10 C 1.033604 11 C 0.270386 12 C -0.567576 13 C 0.790726 14 C -0.372745 15 C 0.208522 16 C -1.290290 17 C 0.246546 18 C -0.108184 19 C 0.549094 20 C 0.066753 21 C 0.194681 22 C 0.170711 23 C -0.795818 24 C 1.016150 25 C 0.116129 26 C -0.358503 27 C -0.050022 28 C -0.460281 29 C -0.477362 30 C 2.092817 31 C -1.835393 APT charges: 1 1 S -0.201216 2 F -0.729732 3 F -0.786430 4 O -0.920753 5 N -0.366676 6 N -0.691660 7 N -0.458855 8 N -0.656313 9 N -0.719614 10 C 0.719596 11 C 0.078905 12 C 0.329537 13 C -0.246911 14 C 0.007075 15 C 0.496472 16 C 0.791693 17 C 0.029059 18 C 0.068737 19 C -0.278248 20 C -0.212053 21 C 0.426866 22 C -0.025864 23 C 0.901252 24 C 0.459059 25 C 0.345913 26 C -0.256883 27 C -0.281268 28 C 0.099667 29 C 0.124636 30 C -0.222126 31 C 0.641283 32 H 0.005763 33 H -0.014400 34 H 0.055044 35 H 0.022631 36 H -0.012332 37 H -0.014327 38 H 0.507721 39 H 0.117178 40 H 0.119618 41 H 0.088189 42 H 0.124409 43 H 0.128299 44 H 0.091489 45 H 0.067555 46 H 0.108038 47 H 0.071585 48 H 0.068390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.201216 2 F -0.729732 3 F -0.786430 4 O -0.413032 5 N -0.366676 6 N -0.691660 7 N -0.458855 8 N -0.656313 9 N -0.719614 10 C 0.719596 11 C 0.084668 12 C 0.370182 13 C -0.246911 14 C 0.003046 15 C 0.496472 16 C 0.791693 17 C 0.146237 18 C 0.068737 19 C -0.158630 20 C -0.123863 21 C 0.551275 22 C 0.102435 23 C 0.901252 24 C 0.459059 25 C 0.437402 26 C -0.189328 27 C -0.173230 28 C 0.171251 29 C 0.193026 30 C -0.222126 31 C 0.641283 Electronic spatial extent (au): = 17713.8768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3983 Y= -3.7723 Z= 5.7664 Tot= 8.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -270.6446 YY= -196.8775 ZZ= -170.4711 XY= -4.6365 XZ= 27.7687 YZ= -5.9443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9802 YY= 15.7869 ZZ= 42.1933 XY= -4.6365 XZ= 27.7687 YZ= -5.9443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -661.3268 YYY= 0.7349 ZZZ= -34.4050 XYY= 18.7774 XXY= -133.9883 XXZ= 248.9773 XZZ= -22.0242 YZZ= 13.5210 YYZ= -40.8355 XYZ= 36.9470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28171.4753 YYYY= -3218.6253 ZZZZ= -1997.0250 XXXY= -730.3449 XXXZ= 1777.1406 YYYX= 415.5927 YYYZ= -54.5969 ZZZX= 70.2660 ZZZY= 94.3991 XXYY= -4145.0027 XXZZ= -3564.8757 YYZZ= -872.6140 XXYZ= 68.5069 YYXZ= 84.6945 ZZXY= -46.5884 N-N= 3.072507417930D+03 E-N=-1.035283600318D+04 KE= 1.789677764922D+03 Exact polarizability: 562.832 50.387 313.478 -47.160 -48.916 431.894 Approx polarizability: 608.331 58.173 348.979 -58.890 -68.419 536.329 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0011 -0.0009 2.0907 4.0683 8.3283 Low frequencies --- 13.5332 19.1997 23.9832 Diagonal vibrational polarizability: 71.3138027 189.2338361 86.5863960 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.4578 19.0633 23.8815 Red. masses -- 8.7045 3.8885 7.9306 Frc consts -- 0.0009 0.0008 0.0027 IR Inten -- 0.6815 0.0673 0.6704 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.04 -0.00 -0.04 -0.02 -0.03 0.02 -0.11 2 9 0.03 0.05 0.04 0.00 -0.01 -0.00 0.11 0.01 0.02 3 9 -0.07 0.09 0.15 -0.02 0.05 0.02 -0.07 -0.05 0.22 4 8 -0.01 -0.11 -0.08 0.00 -0.02 -0.01 -0.07 0.05 -0.12 5 7 0.11 -0.01 -0.10 0.03 -0.01 0.00 -0.03 0.01 -0.05 6 7 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 0.03 0.05 -0.08 7 7 0.12 -0.05 -0.12 0.03 -0.01 0.01 -0.13 0.02 -0.07 8 7 0.18 0.05 -0.13 0.04 -0.00 0.02 -0.08 -0.04 0.04 9 7 -0.08 0.26 0.11 -0.01 0.04 0.02 0.16 -0.14 0.18 10 6 0.01 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.03 -0.09 11 6 -0.02 -0.06 -0.02 -0.01 -0.02 -0.02 0.02 0.04 -0.13 12 6 0.07 -0.03 -0.08 0.01 -0.02 -0.00 0.03 0.03 -0.10 13 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 14 6 -0.04 -0.08 -0.01 -0.01 -0.02 -0.02 0.05 0.08 -0.17 15 6 -0.02 -0.08 -0.02 -0.00 -0.03 -0.02 0.01 0.04 -0.11 16 6 0.00 0.03 0.05 -0.00 0.00 0.00 0.04 -0.00 0.04 17 6 -0.04 -0.04 0.02 -0.01 0.01 0.00 -0.10 -0.00 0.02 18 6 -0.02 -0.07 -0.01 -0.01 -0.01 -0.01 0.00 0.04 -0.05 19 6 -0.01 0.07 0.10 -0.01 0.02 0.01 0.02 -0.02 0.12 20 6 -0.06 -0.00 0.07 -0.01 0.03 0.01 -0.12 -0.02 0.09 21 6 0.14 0.05 -0.10 0.03 -0.01 0.01 0.00 -0.02 0.02 22 6 -0.02 -0.12 -0.02 -0.01 -0.02 -0.01 -0.03 0.02 -0.06 23 6 -0.05 0.05 0.11 -0.01 0.03 0.01 -0.05 -0.03 0.14 24 6 -0.03 -0.02 0.02 -0.01 0.01 -0.01 0.03 0.02 -0.00 25 6 0.16 -0.01 -0.14 0.04 -0.00 0.02 -0.16 -0.01 -0.02 26 6 -0.02 -0.08 0.02 -0.07 0.24 0.03 -0.00 0.01 0.04 27 6 -0.05 0.11 0.04 0.04 -0.21 -0.04 0.09 0.01 0.00 28 6 -0.03 -0.01 0.04 -0.07 0.25 0.04 0.03 -0.03 0.09 29 6 -0.06 0.18 0.06 0.05 -0.21 -0.03 0.12 -0.02 0.05 30 6 -0.05 0.12 0.06 -0.01 0.02 0.01 0.09 -0.05 0.09 31 6 -0.06 0.19 0.08 -0.01 0.03 0.02 0.13 -0.10 0.14 32 1 -0.03 -0.04 -0.02 -0.01 -0.02 -0.02 0.03 -0.00 -0.16 33 1 0.08 -0.06 -0.10 0.02 -0.03 -0.01 0.03 0.06 -0.16 34 1 0.07 0.02 -0.06 0.01 -0.02 -0.00 0.10 0.02 -0.07 35 1 -0.03 -0.11 -0.01 -0.01 -0.02 -0.02 0.06 0.12 -0.14 36 1 -0.04 -0.06 -0.01 -0.01 -0.01 -0.02 0.06 0.09 -0.19 37 1 -0.07 -0.09 0.00 -0.02 -0.02 -0.03 0.05 0.08 -0.20 38 1 0.02 -0.10 -0.10 0.01 -0.01 -0.00 -0.11 0.04 -0.12 39 1 -0.06 -0.08 -0.01 -0.01 0.01 0.00 -0.15 0.01 -0.02 40 1 -0.00 0.11 0.13 -0.01 0.02 0.01 0.07 -0.03 0.16 41 1 -0.09 -0.02 0.07 -0.02 0.04 0.01 -0.18 -0.03 0.11 42 1 0.14 0.09 -0.08 0.03 -0.01 0.01 0.08 -0.03 0.04 43 1 -0.02 -0.15 -0.02 -0.00 -0.03 -0.02 -0.05 0.01 -0.04 44 1 0.18 -0.03 -0.16 0.05 0.00 0.02 -0.24 -0.01 -0.02 45 1 -0.01 -0.18 0.00 -0.13 0.43 0.06 -0.05 0.02 0.04 46 1 -0.05 0.16 0.03 0.09 -0.39 -0.07 0.11 0.03 -0.03 47 1 -0.03 -0.06 0.04 -0.12 0.43 0.07 0.01 -0.05 0.12 48 1 -0.07 0.28 0.07 0.09 -0.38 -0.06 0.17 -0.03 0.05 4 5 6 A A A Frequencies -- 36.3683 41.8843 49.1182 Red. masses -- 9.7901 6.9141 7.6894 Frc consts -- 0.0076 0.0071 0.0109 IR Inten -- 0.2070 2.4584 0.2717 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.05 0.03 -0.10 -0.01 -0.09 0.23 0.04 2 9 0.03 -0.12 -0.04 -0.04 0.31 0.06 -0.00 0.02 -0.03 3 9 -0.05 0.39 0.06 0.05 -0.01 -0.05 -0.02 0.07 -0.01 4 8 0.06 -0.07 0.01 0.04 0.01 -0.01 0.01 -0.08 -0.06 5 7 -0.05 -0.09 -0.02 -0.02 0.01 0.01 0.04 -0.08 0.01 6 7 0.04 -0.05 0.02 0.01 -0.01 0.01 0.01 -0.13 -0.04 7 7 -0.10 -0.10 -0.04 -0.20 -0.03 -0.07 -0.09 -0.10 -0.04 8 7 -0.23 -0.21 -0.12 -0.10 -0.05 0.10 0.19 0.01 0.24 9 7 0.01 0.04 -0.03 -0.02 0.09 0.00 -0.03 0.05 0.00 10 6 0.04 -0.07 0.01 0.03 0.03 -0.00 0.01 -0.08 -0.06 11 6 0.05 -0.05 0.03 0.00 0.02 0.02 0.01 -0.09 -0.06 12 6 0.01 -0.05 -0.00 0.06 0.05 -0.02 0.06 -0.09 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.04 -0.01 0.01 -0.05 -0.05 14 6 0.05 -0.07 0.05 -0.02 -0.01 0.04 0.03 -0.07 -0.07 15 6 0.04 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.02 -0.01 -0.00 0.17 0.02 -0.00 0.00 -0.03 17 6 0.03 0.07 0.02 0.08 -0.11 -0.05 0.01 -0.08 -0.06 18 6 0.04 -0.00 0.02 0.02 -0.07 -0.01 -0.03 0.02 0.00 19 6 -0.00 0.11 0.00 -0.00 0.16 0.01 -0.01 0.05 -0.02 20 6 0.00 0.20 0.03 0.09 -0.13 -0.06 0.00 -0.05 -0.04 21 6 -0.14 -0.16 -0.07 0.04 -0.00 0.11 0.21 -0.01 0.18 22 6 0.04 0.05 0.04 0.04 -0.13 -0.02 -0.08 0.23 0.05 23 6 -0.02 0.23 0.03 0.05 0.01 -0.03 -0.01 0.02 -0.02 24 6 0.04 -0.01 0.01 0.02 -0.06 -0.01 -0.02 -0.01 0.00 25 6 -0.20 -0.17 -0.10 -0.24 -0.07 -0.01 0.01 -0.05 0.10 26 6 0.05 -0.02 -0.00 0.01 -0.03 -0.01 -0.01 -0.03 -0.00 27 6 0.02 0.01 0.01 0.02 -0.07 -0.01 -0.02 0.00 0.00 28 6 0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 29 6 0.02 0.02 0.00 0.01 -0.04 -0.01 -0.02 0.01 0.00 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.00 0.00 31 6 0.02 0.03 -0.02 -0.01 0.05 -0.00 -0.03 0.02 0.00 32 1 0.05 -0.04 0.04 -0.01 0.06 0.03 -0.00 -0.09 -0.07 33 1 0.00 0.00 -0.01 0.06 0.09 -0.09 0.06 -0.09 -0.10 34 1 0.03 -0.05 0.00 0.14 0.04 0.01 0.10 -0.10 -0.04 35 1 0.05 -0.09 0.04 -0.02 -0.04 0.03 0.05 -0.07 -0.05 36 1 0.05 -0.08 0.05 -0.03 -0.00 0.05 0.04 -0.07 -0.09 37 1 0.05 -0.07 0.06 -0.04 -0.01 0.06 0.02 -0.08 -0.06 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.03 -0.09 -0.08 39 1 0.04 0.06 0.02 0.11 -0.21 -0.07 0.02 -0.13 -0.07 40 1 -0.02 0.13 0.00 -0.03 0.27 0.03 -0.02 0.10 -0.00 41 1 -0.00 0.29 0.05 0.12 -0.25 -0.10 0.01 -0.07 -0.05 42 1 -0.12 -0.17 -0.07 0.18 0.02 0.18 0.34 0.01 0.25 43 1 0.03 0.10 0.04 0.05 -0.19 -0.04 -0.13 0.39 0.10 44 1 -0.26 -0.20 -0.13 -0.38 -0.11 -0.05 -0.06 -0.04 0.10 45 1 0.06 -0.03 -0.00 0.01 -0.02 -0.00 -0.00 -0.06 -0.01 46 1 0.02 0.01 0.02 0.02 -0.09 -0.01 -0.02 0.02 0.01 47 1 0.05 -0.02 -0.02 -0.00 0.03 -0.00 -0.01 -0.04 -0.00 48 1 0.00 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.03 0.01 7 8 9 A A A Frequencies -- 57.0607 67.4524 71.6651 Red. masses -- 9.5657 6.1112 7.0783 Frc consts -- 0.0184 0.0164 0.0214 IR Inten -- 0.7230 0.7832 0.5575 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.17 0.02 -0.02 0.05 -0.03 0.10 0.04 -0.03 2 9 0.05 -0.01 0.01 -0.05 0.19 0.06 -0.15 -0.04 0.02 3 9 0.03 -0.10 0.03 -0.01 0.02 0.02 -0.08 0.07 -0.06 4 8 0.00 0.07 0.02 -0.01 -0.01 -0.00 -0.06 -0.05 0.06 5 7 -0.01 0.05 0.01 0.04 -0.05 0.05 -0.08 -0.01 0.01 6 7 0.04 -0.16 -0.05 -0.00 -0.04 -0.05 0.00 0.01 -0.08 7 7 0.04 0.08 0.04 0.23 0.08 0.19 -0.05 -0.05 -0.01 8 7 -0.10 -0.01 -0.08 -0.10 -0.16 -0.06 0.07 0.10 0.02 9 7 -0.08 0.40 0.10 0.04 -0.04 0.05 0.19 0.06 0.22 10 6 0.00 0.06 0.01 0.00 -0.03 -0.01 -0.07 -0.04 0.06 11 6 -0.01 0.05 -0.01 -0.00 -0.04 -0.04 -0.03 -0.01 0.09 12 6 -0.00 0.06 0.02 0.03 -0.06 0.02 -0.11 -0.03 0.05 13 6 0.00 0.06 0.02 -0.00 -0.02 0.00 -0.07 -0.06 0.03 14 6 -0.04 0.07 -0.03 -0.01 -0.02 -0.06 -0.12 -0.10 0.16 15 6 -0.00 0.00 -0.02 -0.00 -0.04 -0.05 0.02 0.03 -0.02 16 6 0.03 -0.00 0.02 -0.03 0.09 0.03 -0.11 -0.03 0.01 17 6 -0.02 0.09 0.03 0.02 -0.13 -0.03 -0.03 -0.08 0.01 18 6 0.03 -0.16 -0.04 -0.02 0.03 -0.04 0.04 0.00 -0.12 19 6 0.04 -0.05 0.02 -0.03 0.11 0.04 -0.11 0.01 -0.02 20 6 -0.01 0.04 0.04 0.02 -0.13 -0.02 -0.03 -0.04 -0.02 21 6 -0.09 -0.00 -0.06 -0.16 -0.19 -0.10 -0.00 0.08 0.03 22 6 -0.02 -0.00 -0.01 -0.03 0.08 -0.02 0.09 0.01 -0.11 23 6 0.02 -0.04 0.03 -0.01 0.00 0.01 -0.07 0.01 -0.03 24 6 0.05 -0.25 -0.05 -0.01 0.03 -0.03 0.05 -0.00 -0.12 25 6 -0.01 0.04 -0.01 0.14 0.01 0.12 0.04 0.02 -0.00 26 6 0.04 -0.22 -0.04 -0.02 0.02 -0.02 0.02 -0.02 -0.08 27 6 0.07 -0.27 -0.05 0.00 0.04 -0.03 0.11 0.01 -0.11 28 6 0.02 -0.13 -0.01 -0.01 0.01 -0.00 0.04 -0.02 -0.02 29 6 0.05 -0.18 -0.03 0.01 0.04 -0.01 0.14 0.02 -0.06 30 6 0.02 -0.08 -0.00 0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.03 0.16 0.05 0.02 -0.01 0.02 0.14 0.03 0.09 32 1 -0.01 0.04 -0.02 -0.00 -0.06 -0.04 0.03 0.04 0.17 33 1 -0.00 0.06 0.02 0.03 -0.07 0.00 -0.12 -0.04 0.10 34 1 -0.00 0.06 0.01 0.04 -0.08 0.01 -0.16 -0.01 0.04 35 1 -0.04 0.07 -0.03 -0.02 -0.01 -0.06 -0.21 -0.14 0.06 36 1 -0.04 0.09 -0.03 -0.01 -0.02 -0.05 -0.15 -0.17 0.28 37 1 -0.05 0.05 -0.05 -0.00 -0.03 -0.08 -0.05 -0.06 0.19 38 1 0.03 0.07 0.03 0.07 0.01 0.06 -0.07 -0.05 0.05 39 1 -0.04 0.14 0.04 0.05 -0.22 -0.05 -0.00 -0.11 0.03 40 1 0.06 -0.11 0.01 -0.06 0.21 0.07 -0.14 0.05 -0.03 41 1 -0.03 0.06 0.05 0.04 -0.22 -0.05 0.00 -0.05 -0.03 42 1 -0.15 -0.03 -0.10 -0.33 -0.31 -0.23 -0.01 0.13 0.05 43 1 -0.03 0.05 0.01 -0.04 0.14 -0.01 0.13 0.01 -0.14 44 1 0.01 0.05 0.00 0.24 0.09 0.20 0.08 0.00 -0.02 45 1 0.04 -0.24 -0.04 -0.03 0.01 -0.02 -0.02 -0.03 -0.08 46 1 0.09 -0.31 -0.06 0.01 0.06 -0.04 0.13 0.03 -0.15 47 1 0.00 -0.08 0.00 -0.02 -0.00 0.01 0.01 -0.03 0.02 48 1 0.06 -0.16 -0.02 0.02 0.04 -0.01 0.18 0.04 -0.05 10 11 12 A A A Frequencies -- 93.2098 119.7755 138.6523 Red. masses -- 5.9050 4.1988 8.4308 Frc consts -- 0.0302 0.0355 0.0955 IR Inten -- 3.6270 3.4049 6.2926 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.02 0.01 -0.01 0.02 -0.01 0.01 0.05 2 9 -0.03 -0.02 -0.03 0.09 -0.01 -0.07 0.17 -0.08 -0.03 3 9 -0.10 0.13 0.05 -0.01 -0.01 0.04 0.06 0.14 0.10 4 8 -0.07 0.03 -0.04 0.02 -0.07 -0.12 0.09 0.07 0.08 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.08 -0.11 0.03 -0.02 6 7 0.05 0.10 0.07 -0.01 0.04 0.02 -0.05 -0.10 -0.00 7 7 -0.02 0.05 0.01 0.00 0.15 0.02 -0.06 0.04 -0.01 8 7 0.04 0.10 0.05 -0.04 -0.01 0.12 -0.01 0.11 0.00 9 7 -0.07 0.11 -0.13 -0.00 0.01 0.01 0.08 -0.11 0.30 10 6 -0.04 -0.02 -0.04 0.01 0.00 -0.08 0.04 0.03 0.02 11 6 0.06 0.03 -0.03 -0.02 0.02 0.06 0.00 0.00 0.02 12 6 -0.12 -0.01 -0.04 0.04 0.05 -0.13 -0.09 0.04 0.03 13 6 -0.02 -0.11 -0.06 0.01 0.00 -0.07 0.09 -0.05 -0.04 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.20 0.06 0.06 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.03 -0.04 0.04 16 6 -0.03 -0.04 -0.03 0.04 -0.01 -0.05 0.12 -0.05 -0.01 17 6 -0.02 -0.20 -0.07 -0.02 0.02 -0.06 0.12 -0.16 -0.06 18 6 0.05 0.01 0.08 -0.00 0.00 0.01 -0.04 -0.09 -0.04 19 6 -0.06 0.03 0.00 0.04 -0.02 -0.02 0.11 -0.00 0.03 20 6 -0.04 -0.15 -0.05 -0.04 0.02 -0.02 0.11 -0.16 -0.03 21 6 -0.07 0.03 -0.02 -0.04 -0.08 -0.02 -0.08 0.08 -0.02 22 6 0.03 -0.06 0.05 0.02 -0.03 0.00 0.00 -0.05 -0.02 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.01 0.03 24 6 0.06 -0.03 0.07 -0.00 -0.00 0.00 -0.08 -0.04 -0.09 25 6 0.07 0.11 0.07 -0.01 0.13 0.14 0.00 0.08 0.01 26 6 0.08 -0.04 0.05 -0.00 -0.00 0.00 -0.10 -0.00 -0.09 27 6 0.04 -0.07 0.06 -0.00 -0.00 0.00 -0.12 -0.01 -0.09 28 6 0.07 -0.04 0.01 -0.00 -0.01 0.00 -0.12 0.05 -0.10 29 6 0.03 -0.08 0.03 -0.00 -0.01 0.00 -0.14 0.05 -0.10 30 6 0.04 -0.05 0.01 -0.00 -0.01 0.00 -0.14 0.06 -0.10 31 6 -0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.00 0.02 32 1 0.05 -0.03 -0.08 -0.03 0.15 0.13 -0.04 -0.02 -0.04 33 1 -0.13 -0.00 0.01 0.04 0.08 -0.20 -0.11 0.08 0.11 34 1 -0.15 -0.03 -0.06 0.12 0.05 -0.10 -0.14 0.04 0.01 35 1 0.23 0.16 0.00 -0.12 -0.31 0.10 0.11 0.10 0.03 36 1 0.25 0.02 -0.13 -0.12 -0.22 0.28 0.08 0.09 -0.11 37 1 0.26 0.10 -0.06 -0.10 -0.13 0.34 0.03 0.05 -0.05 38 1 -0.08 0.03 -0.02 0.06 -0.08 -0.17 0.04 0.06 0.06 39 1 -0.01 -0.27 -0.10 -0.05 0.03 -0.08 0.13 -0.21 -0.08 40 1 -0.07 0.13 0.04 0.07 -0.04 -0.00 0.10 0.06 0.05 41 1 -0.03 -0.20 -0.06 -0.07 0.04 -0.00 0.10 -0.22 -0.04 42 1 -0.12 0.00 -0.06 -0.04 -0.19 -0.07 -0.11 0.09 -0.02 43 1 0.03 -0.14 0.05 0.03 -0.06 -0.01 0.02 -0.03 -0.03 44 1 0.15 0.16 0.12 -0.01 0.23 0.24 0.05 0.10 0.02 45 1 0.10 -0.02 0.05 -0.00 0.00 0.00 -0.08 -0.01 -0.10 46 1 0.03 -0.08 0.08 -0.01 -0.00 0.00 -0.13 -0.02 -0.07 47 1 0.09 -0.03 -0.01 -0.00 -0.01 0.00 -0.12 0.07 -0.12 48 1 0.00 -0.10 0.03 -0.00 -0.01 0.00 -0.16 0.07 -0.10 13 14 15 A A A Frequencies -- 145.3993 158.7276 182.5833 Red. masses -- 8.1298 6.0561 6.9439 Frc consts -- 0.1013 0.0899 0.1364 IR Inten -- 9.6092 4.3300 2.6046 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.07 0.04 0.05 0.04 0.11 -0.02 0.03 -0.01 2 9 -0.02 0.02 0.00 -0.11 0.06 0.01 -0.09 -0.21 0.04 3 9 0.00 -0.03 -0.03 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.02 -0.04 -0.04 -0.06 -0.06 -0.08 -0.11 0.03 -0.06 5 7 0.09 -0.02 0.02 0.03 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.09 0.26 0.09 0.03 -0.11 0.06 -0.01 0.03 -0.01 7 7 0.05 -0.03 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.01 -0.09 -0.00 -0.00 -0.03 0.03 -0.08 -0.10 -0.02 9 7 0.03 0.20 0.29 0.11 -0.13 0.11 -0.01 -0.03 -0.00 10 6 0.00 -0.02 -0.02 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.07 -0.03 -0.02 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.02 -0.01 0.09 14 6 0.17 0.03 0.00 0.22 0.07 -0.04 -0.05 0.07 0.02 15 6 -0.04 0.08 0.08 0.01 0.00 0.09 -0.01 0.05 -0.00 16 6 -0.01 0.01 -0.00 -0.07 0.02 -0.00 -0.04 -0.09 0.04 17 6 -0.01 0.04 0.01 -0.09 0.09 0.03 0.04 -0.15 0.04 18 6 -0.07 0.23 0.05 0.06 -0.16 0.02 -0.00 -0.03 -0.01 19 6 -0.01 -0.00 -0.01 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.01 0.05 0.01 -0.09 0.11 0.02 0.07 -0.19 -0.03 21 6 0.07 -0.06 0.02 0.02 -0.05 -0.02 0.15 -0.00 0.03 22 6 -0.00 0.11 0.03 0.08 -0.13 0.03 -0.00 -0.05 -0.02 23 6 -0.01 0.01 -0.01 -0.08 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.08 0.12 -0.03 0.03 -0.10 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.07 -0.01 -0.01 0.02 0.03 -0.11 -0.00 -0.03 26 6 -0.04 0.00 -0.08 0.03 -0.01 -0.04 -0.01 -0.02 0.00 27 6 -0.09 -0.01 -0.06 -0.02 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 -0.02 -0.17 -0.13 -0.01 0.11 -0.06 -0.02 0.02 0.01 29 6 -0.06 -0.17 -0.12 -0.06 0.10 -0.04 -0.01 0.02 0.01 30 6 -0.04 -0.21 -0.14 -0.05 0.14 -0.06 -0.02 0.03 0.01 31 6 -0.03 -0.06 -0.01 -0.01 0.05 -0.02 -0.02 0.01 0.01 32 1 -0.02 -0.04 -0.04 -0.01 -0.06 -0.06 -0.01 0.09 0.03 33 1 0.09 -0.05 -0.07 0.05 0.00 -0.14 0.23 0.01 -0.17 34 1 0.11 -0.03 -0.00 0.10 0.02 -0.04 0.27 0.15 0.03 35 1 0.26 0.07 0.09 0.39 0.11 0.12 -0.09 0.07 -0.01 36 1 0.22 0.02 -0.12 0.30 0.13 -0.24 -0.06 0.05 0.06 37 1 0.15 0.03 0.03 0.14 0.04 -0.02 -0.02 0.08 0.01 38 1 0.01 -0.03 -0.03 -0.03 -0.06 -0.09 -0.08 0.04 -0.06 39 1 -0.02 0.06 0.02 -0.10 0.13 0.03 0.08 -0.20 0.06 40 1 -0.01 -0.02 -0.02 -0.06 -0.04 -0.03 -0.08 -0.03 -0.03 41 1 -0.01 0.07 0.01 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.09 -0.07 0.02 0.04 -0.10 -0.03 0.25 -0.04 0.06 43 1 0.03 0.04 -0.01 0.10 -0.14 0.02 0.00 -0.09 -0.02 44 1 -0.04 -0.08 -0.02 -0.03 0.05 0.06 -0.28 -0.04 -0.07 45 1 -0.02 0.06 -0.07 0.07 -0.03 -0.04 -0.02 -0.02 0.00 46 1 -0.12 0.04 -0.02 -0.03 -0.07 -0.00 -0.00 -0.03 -0.00 47 1 0.01 -0.21 -0.17 -0.01 0.16 -0.08 -0.02 0.03 0.01 48 1 -0.07 -0.23 -0.13 -0.10 0.12 -0.04 -0.01 0.03 0.01 16 17 18 A A A Frequencies -- 196.7538 214.1470 223.7277 Red. masses -- 6.1346 4.0900 1.8592 Frc consts -- 0.1399 0.1105 0.0548 IR Inten -- 2.1513 4.6298 0.0350 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.04 0.02 -0.03 0.04 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.05 0.01 -0.03 4 8 -0.02 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.10 0.01 -0.17 0.00 -0.01 0.00 -0.03 -0.04 -0.03 6 7 0.01 -0.09 -0.03 -0.10 0.04 -0.04 0.00 0.08 -0.02 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.03 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.01 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.02 -0.00 11 6 0.02 -0.09 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.06 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.02 0.04 0.06 -0.02 0.03 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.08 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.04 17 6 0.08 0.01 0.14 0.02 0.01 0.00 0.03 0.01 0.04 18 6 -0.02 0.04 -0.00 -0.06 -0.00 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.02 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.04 0.04 0.03 21 6 -0.06 -0.01 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.04 -0.12 -0.01 -0.06 -0.03 23 6 0.07 0.02 0.01 0.02 0.00 0.00 0.04 0.01 0.01 24 6 -0.02 0.06 0.00 -0.07 -0.01 -0.12 -0.00 -0.03 -0.00 25 6 -0.02 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.01 0.03 0.00 -0.15 -0.04 -0.01 -0.01 -0.03 0.00 27 6 -0.00 0.04 -0.00 0.02 0.02 -0.10 -0.01 -0.03 -0.00 28 6 0.00 -0.04 0.00 -0.10 -0.04 0.13 -0.02 0.01 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.03 0.01 0.00 30 6 0.02 -0.06 0.00 0.01 -0.02 0.14 -0.04 0.03 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.02 0.12 -0.04 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.05 0.00 0.01 33 1 0.01 0.18 -0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.09 0.14 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.14 0.01 -0.00 0.45 -0.05 0.24 -0.35 0.19 -0.19 36 1 0.01 0.22 -0.24 0.26 0.16 -0.25 0.01 -0.47 0.34 37 1 -0.18 -0.07 -0.17 -0.06 -0.05 0.15 0.57 0.18 -0.04 38 1 -0.01 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.18 0.02 0.01 0.01 0.04 0.02 0.06 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.14 0.10 0.06 0.01 0.02 0.01 0.04 0.07 0.03 42 1 -0.06 -0.10 -0.12 0.00 -0.01 0.00 -0.02 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.08 -0.18 -0.01 -0.12 -0.03 44 1 0.01 0.27 0.17 0.01 -0.01 0.01 0.04 0.01 0.03 45 1 -0.02 0.04 0.00 -0.27 -0.05 -0.03 -0.02 -0.04 0.00 46 1 -0.00 0.06 -0.01 0.08 0.04 -0.18 -0.02 -0.04 0.00 47 1 0.01 -0.06 0.01 -0.16 -0.07 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.00 0.20 0.05 0.05 -0.02 0.01 0.00 19 20 21 A A A Frequencies -- 235.7536 237.6993 276.9334 Red. masses -- 7.5146 2.0419 5.6132 Frc consts -- 0.2461 0.0680 0.2536 IR Inten -- 1.0239 0.2944 0.9430 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.07 -0.03 0.07 0.03 0.02 -0.10 2 9 0.07 -0.30 -0.06 0.02 0.00 -0.04 -0.08 -0.01 0.01 3 9 0.07 -0.21 -0.07 -0.03 -0.02 0.02 -0.04 -0.04 0.02 4 8 -0.00 -0.02 -0.01 0.02 -0.01 0.02 0.03 0.09 0.03 5 7 -0.02 -0.02 -0.02 0.03 0.03 -0.01 0.04 0.08 0.06 6 7 -0.00 0.03 -0.00 -0.02 -0.08 0.01 0.13 -0.17 -0.10 7 7 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.01 0.07 0.03 8 7 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.05 0.04 -0.03 9 7 -0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.11 0.06 0.07 10 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 11 6 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.09 -0.01 -0.04 12 6 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.04 13 6 -0.01 0.06 0.03 -0.01 0.01 -0.03 0.01 -0.03 -0.01 14 6 0.03 -0.01 0.01 -0.02 0.06 -0.06 0.19 -0.18 0.09 15 6 -0.00 0.03 -0.00 -0.00 -0.08 0.04 0.10 -0.05 -0.09 16 6 -0.04 0.18 0.06 -0.01 0.01 -0.03 -0.01 -0.00 -0.01 17 6 0.01 -0.00 0.01 -0.02 0.00 -0.03 -0.02 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.06 -0.07 -0.03 19 6 -0.11 0.48 0.13 -0.01 0.02 -0.01 -0.02 0.02 -0.01 20 6 0.03 -0.05 -0.01 -0.03 -0.01 -0.02 -0.03 0.03 0.01 21 6 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 0.08 0.03 22 6 -0.00 -0.02 -0.01 0.04 0.05 0.01 0.04 -0.02 -0.03 23 6 -0.03 0.17 0.05 -0.03 0.00 -0.01 -0.04 0.01 -0.00 24 6 0.00 -0.01 -0.00 -0.02 0.03 -0.03 -0.00 0.07 0.04 25 6 0.01 0.01 0.01 -0.03 0.02 -0.00 -0.05 0.03 -0.03 26 6 0.00 -0.01 -0.00 -0.04 0.02 -0.00 -0.03 0.11 0.06 27 6 -0.00 -0.01 -0.00 -0.00 0.03 -0.02 -0.08 0.10 0.05 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 29 6 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.08 -0.02 0.01 30 6 -0.01 0.01 0.00 0.02 -0.04 0.02 -0.05 -0.15 -0.00 31 6 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.08 -0.14 0.00 32 1 0.01 -0.00 -0.00 -0.02 -0.06 -0.02 0.10 0.02 -0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.09 34 1 -0.02 -0.01 -0.01 0.01 0.04 0.00 -0.07 0.02 0.01 35 1 0.02 -0.01 0.01 -0.45 0.36 -0.24 0.25 -0.28 0.08 36 1 0.03 -0.03 0.01 -0.09 -0.30 0.26 0.24 -0.32 0.04 37 1 0.04 -0.00 0.03 0.46 0.20 -0.27 0.23 -0.10 0.30 38 1 -0.00 -0.03 -0.03 0.02 -0.01 0.01 -0.02 0.09 0.06 39 1 0.05 -0.13 -0.02 -0.04 -0.00 -0.04 -0.03 0.00 -0.01 40 1 -0.14 0.56 0.15 -0.00 0.02 0.00 -0.01 0.03 0.00 41 1 0.09 -0.32 -0.08 -0.04 -0.02 -0.02 -0.03 0.05 0.01 42 1 -0.02 -0.02 -0.02 0.03 -0.01 -0.00 0.02 0.11 0.04 43 1 0.00 -0.04 -0.01 0.06 0.12 -0.00 0.00 0.06 0.01 44 1 0.02 0.02 0.02 -0.05 0.02 0.00 -0.09 -0.01 -0.07 45 1 0.00 -0.01 -0.00 -0.06 0.03 -0.01 -0.05 0.18 0.07 46 1 -0.00 -0.02 -0.00 0.01 0.05 -0.04 -0.12 0.15 0.10 47 1 -0.00 0.01 0.00 -0.03 -0.04 0.04 0.01 -0.02 -0.03 48 1 -0.00 0.00 0.00 0.05 -0.00 0.01 -0.07 -0.02 0.01 22 23 24 A A A Frequencies -- 282.0104 283.6495 298.6201 Red. masses -- 6.9442 5.5756 8.7148 Frc consts -- 0.3254 0.2643 0.4579 IR Inten -- 0.4540 0.7672 6.1758 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 -0.09 -0.08 0.17 0.07 0.01 -0.05 0.07 -0.07 2 9 -0.04 0.00 -0.01 -0.02 -0.00 0.01 -0.21 -0.05 -0.01 3 9 -0.04 -0.03 0.02 -0.00 0.00 -0.01 -0.10 -0.05 0.16 4 8 0.06 0.02 0.05 -0.06 0.07 -0.08 0.43 -0.13 0.24 5 7 0.03 0.06 0.02 -0.05 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.04 0.08 -0.03 0.10 0.04 -0.01 0.01 0.12 -0.02 7 7 0.00 0.06 0.01 -0.01 -0.09 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.02 -0.01 0.06 -0.03 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.17 0.02 -0.15 -0.03 0.08 -0.01 0.00 0.02 10 6 0.03 -0.01 0.01 0.02 0.03 -0.04 0.07 -0.03 0.08 11 6 0.05 -0.03 -0.01 0.05 0.08 -0.01 -0.00 -0.00 0.06 12 6 -0.01 0.02 0.02 0.01 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.02 0.01 0.00 0.00 0.03 0.03 -0.02 14 6 0.05 -0.07 0.01 -0.21 0.12 -0.05 -0.04 0.12 -0.03 15 6 0.07 -0.04 -0.05 0.09 0.05 -0.02 0.01 0.09 -0.03 16 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 17 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.00 0.16 0.01 0.08 -0.00 -0.01 0.01 -0.00 -0.01 19 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.01 -0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.04 0.01 -0.01 -0.08 -0.03 0.07 -0.10 -0.06 22 6 -0.01 0.33 0.04 0.16 -0.03 -0.02 -0.00 -0.12 -0.05 23 6 -0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.03 -0.11 -0.01 0.02 0.01 0.03 0.01 0.00 0.02 25 6 -0.04 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.05 0.04 26 6 0.03 -0.22 0.00 -0.02 0.01 0.07 0.01 0.02 0.02 27 6 0.01 -0.21 -0.02 -0.07 0.00 0.04 -0.01 0.01 0.02 28 6 -0.04 0.00 0.04 -0.04 -0.02 0.05 0.00 0.00 -0.00 29 6 -0.05 -0.02 0.01 -0.10 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.13 0.20 0.06 -0.12 -0.06 0.04 -0.01 -0.01 -0.01 31 6 -0.13 0.16 0.07 -0.15 -0.07 0.04 -0.02 -0.01 -0.01 32 1 0.07 -0.03 0.01 0.08 0.12 0.03 0.05 -0.06 0.07 33 1 -0.00 -0.02 0.06 0.00 0.03 -0.05 0.00 -0.02 0.10 34 1 -0.05 0.03 0.01 0.05 -0.07 -0.04 -0.10 0.11 0.01 35 1 0.07 -0.11 0.01 -0.18 0.01 -0.08 -0.03 0.19 0.02 36 1 0.06 -0.07 -0.01 -0.29 0.41 0.01 -0.04 0.21 -0.05 37 1 0.03 -0.06 0.05 -0.45 -0.02 -0.16 -0.07 0.07 -0.15 38 1 0.02 0.01 0.03 -0.06 0.07 -0.02 0.34 -0.16 -0.01 39 1 -0.03 -0.00 -0.02 -0.00 -0.00 0.01 -0.04 0.00 -0.04 40 1 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.04 41 1 -0.03 0.03 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.03 0.05 0.02 -0.03 -0.09 -0.04 0.12 -0.21 -0.08 43 1 -0.02 0.45 0.07 0.19 -0.07 -0.06 -0.00 -0.24 -0.06 44 1 -0.07 0.02 -0.03 0.11 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.38 -0.02 -0.04 0.03 0.07 0.01 0.04 0.02 46 1 0.02 -0.33 -0.01 -0.12 -0.00 0.10 -0.02 0.01 0.03 47 1 -0.02 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.02 48 1 -0.03 -0.02 0.01 -0.08 -0.01 0.02 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 314.9793 335.0820 353.2973 Red. masses -- 7.6393 6.9237 4.4141 Frc consts -- 0.4465 0.4580 0.3246 IR Inten -- 2.3116 12.9032 3.6795 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.09 -0.00 0.01 -0.01 -0.01 -0.03 -0.04 2 9 -0.23 -0.08 0.08 0.23 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.02 -0.04 0.20 0.23 0.07 0.01 0.03 5 7 -0.02 -0.10 -0.13 0.10 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.05 -0.06 0.05 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.09 -0.16 -0.04 -0.10 -0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.01 0.00 9 7 0.04 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.09 -0.06 -0.04 0.09 0.04 0.07 0.04 11 6 0.01 0.07 -0.07 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.08 -0.06 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.07 0.01 -0.05 0.19 0.07 14 6 0.02 -0.09 0.06 0.01 -0.04 0.03 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.01 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.02 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.06 18 6 -0.04 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.08 -0.03 0.09 -0.05 -0.06 0.02 20 6 0.03 -0.01 -0.03 -0.05 0.01 0.09 -0.02 -0.17 0.01 21 6 0.03 -0.13 -0.07 0.13 -0.14 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.06 0.04 0.00 -0.01 -0.01 -0.03 0.07 0.01 23 6 0.03 0.00 -0.02 -0.07 -0.01 0.06 -0.07 -0.11 -0.00 24 6 -0.04 -0.00 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.01 -0.04 0.05 0.02 0.07 -0.03 0.02 26 6 -0.04 -0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.04 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.06 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.19 -0.09 0.03 -0.06 0.03 -0.01 0.07 0.05 33 1 -0.00 0.00 0.07 -0.07 -0.20 0.17 0.16 0.30 -0.29 34 1 -0.07 -0.06 -0.09 -0.29 0.14 0.02 0.46 0.07 0.12 35 1 -0.00 -0.20 -0.02 0.07 -0.08 0.05 0.08 0.07 0.10 36 1 0.02 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.05 -0.03 0.20 -0.07 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.40 0.18 -0.23 0.17 0.24 0.10 0.01 -0.01 39 1 0.03 0.05 0.03 -0.06 -0.03 0.01 -0.11 0.13 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.01 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.02 0.11 0.01 -0.28 -0.02 42 1 0.05 -0.19 -0.09 0.21 -0.28 -0.11 -0.12 -0.02 -0.04 43 1 -0.03 0.12 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.04 44 1 0.05 0.05 0.08 -0.13 0.13 0.11 0.17 -0.00 0.04 45 1 -0.06 -0.03 -0.06 0.01 0.00 0.01 0.00 -0.00 0.00 46 1 0.06 0.02 -0.11 -0.01 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 383.1612 395.0930 406.9947 Red. masses -- 6.3141 5.1171 2.8889 Frc consts -- 0.5462 0.4706 0.2819 IR Inten -- 0.9087 6.5249 0.4073 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.08 -0.06 -0.06 -0.06 0.01 -0.01 0.00 2 9 -0.00 -0.00 0.06 -0.00 0.02 0.00 -0.00 -0.01 0.02 3 9 -0.07 0.01 -0.21 -0.01 -0.07 -0.06 0.01 0.02 -0.03 4 8 0.24 0.09 -0.04 0.04 0.01 -0.03 0.04 -0.02 -0.05 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.02 0.01 0.00 6 7 -0.01 0.11 0.08 0.05 -0.09 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.01 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 -0.01 -0.01 0.00 9 7 0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.02 -0.11 0.04 0.04 -0.01 0.01 0.02 -0.04 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.00 0.03 -0.01 12 6 0.08 0.02 -0.05 0.04 0.03 -0.04 -0.07 -0.03 -0.00 13 6 0.06 -0.08 -0.01 0.06 -0.19 -0.05 -0.01 0.03 0.00 14 6 -0.07 -0.14 -0.13 -0.01 0.22 0.16 0.00 0.01 0.01 15 6 0.00 -0.02 0.01 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.02 -0.05 0.02 0.03 -0.09 -0.03 0.01 0.01 0.02 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.02 0.03 0.01 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.01 0.02 20 6 -0.09 0.01 0.14 -0.06 0.16 0.07 -0.00 -0.04 0.01 21 6 -0.05 0.09 0.04 -0.00 -0.02 0.01 0.01 -0.00 0.01 22 6 0.03 -0.10 0.02 -0.06 0.10 0.05 0.00 0.01 0.00 23 6 -0.12 -0.00 0.09 -0.06 0.12 0.05 0.01 -0.03 0.02 24 6 -0.03 0.01 -0.05 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.01 -0.04 -0.04 -0.00 -0.04 0.04 -0.18 -0.03 27 6 0.00 -0.01 -0.06 -0.01 0.03 -0.04 -0.05 0.19 0.03 28 6 -0.02 -0.02 0.00 -0.03 0.02 0.00 -0.05 0.19 0.03 29 6 0.02 0.01 -0.02 0.02 0.01 -0.02 0.04 -0.18 -0.03 30 6 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 31 6 0.02 0.02 0.03 0.03 -0.03 0.02 0.00 -0.02 0.00 32 1 0.00 0.00 -0.18 0.03 0.22 0.17 -0.01 0.04 -0.01 33 1 0.07 0.11 -0.11 0.05 0.08 -0.14 -0.08 -0.10 0.18 34 1 0.18 -0.08 -0.04 0.15 0.00 -0.00 -0.23 -0.07 -0.09 35 1 -0.12 -0.28 -0.25 -0.01 0.28 0.18 -0.01 0.01 0.00 36 1 -0.13 -0.09 -0.00 -0.01 0.26 0.14 0.00 -0.00 0.01 37 1 -0.14 -0.16 -0.09 -0.01 0.20 0.09 0.01 0.02 0.02 38 1 0.20 0.09 -0.00 0.02 0.01 -0.05 0.08 -0.02 -0.05 39 1 -0.10 -0.12 -0.02 0.04 -0.29 -0.08 -0.03 0.05 0.01 40 1 0.03 -0.02 0.17 0.02 -0.00 0.03 0.01 0.00 0.04 41 1 -0.12 0.06 0.16 -0.08 0.27 0.10 -0.02 -0.06 0.02 42 1 -0.08 0.16 0.06 -0.01 -0.01 0.01 0.02 -0.01 0.01 43 1 0.05 -0.20 -0.01 -0.12 0.19 0.11 -0.01 0.06 0.02 44 1 0.03 -0.05 -0.07 0.05 -0.04 0.00 -0.03 -0.01 -0.00 45 1 -0.08 -0.00 -0.04 -0.06 -0.02 -0.04 0.10 -0.40 -0.06 46 1 0.03 -0.02 -0.09 0.00 0.07 -0.06 -0.09 0.39 0.06 47 1 -0.04 -0.04 0.03 -0.06 0.04 0.03 -0.10 0.40 0.06 48 1 0.05 0.01 -0.01 0.04 0.01 -0.02 0.10 -0.40 -0.06 31 32 33 A A A Frequencies -- 408.4754 442.5454 468.0329 Red. masses -- 2.7996 5.8190 5.1353 Frc consts -- 0.2752 0.6714 0.6628 IR Inten -- 1.5162 0.2887 0.8991 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.01 -0.08 -0.02 -0.02 -0.04 0.03 -0.01 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 0.00 0.01 -0.01 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.05 -0.02 0.00 0.00 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.02 -0.02 -0.01 -0.03 5 7 -0.04 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 -0.02 0.05 0.01 0.20 0.06 0.14 0.07 -0.11 -0.00 7 7 -0.02 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 9 7 0.00 -0.00 0.00 -0.06 0.02 -0.03 0.02 -0.12 -0.02 10 6 -0.01 -0.05 0.09 0.01 -0.04 0.06 0.02 0.01 0.01 11 6 0.01 -0.08 -0.00 0.14 -0.01 -0.03 0.04 0.02 0.04 12 6 0.16 0.07 0.01 -0.01 -0.00 0.05 -0.01 0.00 0.01 13 6 0.01 -0.06 0.00 -0.01 0.01 0.03 0.02 -0.01 0.00 14 6 -0.01 -0.06 -0.04 -0.03 -0.04 -0.03 0.01 0.04 0.04 15 6 -0.00 -0.03 -0.00 0.13 0.04 -0.01 0.05 -0.06 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.01 17 6 0.04 -0.06 -0.02 -0.00 0.09 0.04 -0.00 0.03 0.02 18 6 -0.01 0.02 -0.00 0.12 -0.03 0.17 0.01 0.06 0.04 19 6 -0.01 0.01 -0.05 -0.02 0.03 -0.03 -0.00 0.02 -0.00 20 6 0.01 0.07 -0.03 0.03 -0.05 -0.05 0.01 -0.02 0.00 21 6 -0.03 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.05 -0.02 0.00 -0.01 0.20 0.02 -0.15 0.00 23 6 -0.01 0.06 -0.04 0.01 -0.05 -0.06 -0.01 -0.02 -0.01 24 6 -0.00 0.01 0.01 -0.01 -0.05 -0.17 -0.08 0.31 0.02 25 6 0.02 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 26 6 0.02 -0.08 -0.01 -0.11 -0.00 -0.13 -0.02 0.02 -0.02 27 6 -0.02 0.07 0.02 -0.01 0.04 -0.20 -0.01 0.04 -0.03 28 6 -0.01 0.07 0.01 -0.09 0.02 0.01 0.03 -0.18 -0.03 29 6 0.02 -0.08 -0.01 0.05 0.06 -0.08 0.06 -0.18 -0.05 30 6 -0.00 0.01 -0.00 -0.00 -0.04 0.03 -0.03 0.10 0.02 31 6 -0.00 0.01 -0.00 0.04 -0.08 0.13 -0.06 0.29 0.07 32 1 0.03 -0.11 -0.01 0.22 -0.05 0.01 0.04 0.04 0.05 33 1 0.18 0.23 -0.40 -0.02 -0.01 0.10 -0.02 -0.01 0.09 34 1 0.52 0.17 0.21 -0.07 0.03 0.04 -0.08 -0.01 -0.02 35 1 0.01 -0.06 -0.03 -0.07 -0.14 -0.12 -0.00 0.06 0.04 36 1 -0.01 -0.02 -0.05 -0.10 0.08 0.08 0.00 0.06 0.05 37 1 -0.04 -0.08 -0.06 -0.13 -0.09 -0.05 0.01 0.04 0.01 38 1 -0.19 0.04 0.13 -0.11 -0.07 -0.02 0.00 -0.00 -0.01 39 1 0.07 -0.11 -0.01 -0.01 0.18 0.07 -0.02 0.08 0.02 40 1 -0.03 -0.00 -0.08 -0.06 0.09 -0.04 -0.01 0.07 0.02 41 1 0.04 0.12 -0.04 0.08 -0.05 -0.06 0.02 -0.01 -0.00 42 1 -0.06 0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.07 0.31 -0.01 -0.16 0.03 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 45 1 0.06 -0.18 -0.02 -0.25 0.02 -0.14 0.01 -0.20 -0.05 46 1 -0.04 0.15 0.03 0.02 0.11 -0.25 0.05 -0.16 -0.08 47 1 -0.03 0.15 0.02 -0.15 0.06 0.08 0.09 -0.47 -0.06 48 1 0.04 -0.19 -0.02 0.16 0.15 -0.06 0.15 -0.47 -0.09 34 35 36 A A A Frequencies -- 481.4625 516.4883 526.7328 Red. masses -- 3.0291 6.3281 5.8032 Frc consts -- 0.4137 0.9946 0.9486 IR Inten -- 13.2113 9.2691 37.7505 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 2 9 0.01 -0.04 -0.02 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 -0.00 0.07 0.11 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 6 7 0.03 -0.01 0.02 0.03 -0.00 0.03 0.05 -0.05 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.04 0.01 -0.07 -0.03 0.02 -0.18 -0.03 -0.08 11 6 -0.01 0.01 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.03 -0.15 13 6 -0.04 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.04 0.10 0.00 16 6 -0.05 0.20 0.05 -0.02 0.05 -0.15 -0.04 -0.03 0.15 17 6 0.05 -0.18 -0.04 0.01 0.04 -0.15 -0.13 -0.00 -0.12 18 6 0.02 0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.14 -0.04 -0.01 -0.06 0.20 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.19 -0.10 0.03 -0.19 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.01 0.02 0.01 -0.01 0.03 0.03 0.02 0.06 23 6 -0.03 0.11 0.03 0.09 -0.05 0.25 0.10 0.03 -0.04 24 6 -0.00 0.02 -0.01 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.01 -0.02 0.00 0.01 -0.03 0.02 0.03 -0.05 28 6 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.01 29 6 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.03 -0.01 -0.05 30 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.01 31 6 -0.01 0.01 0.02 -0.01 0.00 0.03 -0.04 0.03 0.06 32 1 -0.00 -0.01 -0.04 -0.01 -0.05 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 0.05 0.02 -0.24 0.04 -0.05 -0.56 34 1 -0.13 -0.01 -0.01 0.19 0.06 0.08 0.32 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.14 -0.22 -0.04 -0.02 0.04 0.02 0.07 39 1 0.14 -0.56 -0.14 -0.11 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.57 -0.16 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 0.00 -0.31 -0.16 0.29 -0.21 -0.01 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.02 -0.01 0.06 -0.03 0.08 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.03 45 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.02 46 1 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.01 0.02 -0.04 47 1 0.00 -0.03 -0.00 0.01 -0.01 -0.01 0.05 -0.05 -0.03 48 1 0.03 -0.02 -0.01 0.03 -0.00 -0.02 0.08 -0.03 -0.04 37 38 39 A A A Frequencies -- 536.9790 564.6386 569.9342 Red. masses -- 8.8660 1.2927 3.6627 Frc consts -- 1.5062 0.2428 0.7010 IR Inten -- 13.2319 131.6408 37.7622 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 0.02 -0.03 0.01 -0.03 0.02 2 9 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.02 -0.07 3 9 0.03 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 6 7 0.05 -0.01 0.04 0.00 0.00 0.02 -0.00 0.01 -0.01 7 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.29 0.08 -0.15 -0.01 0.02 -0.00 0.03 -0.10 -0.01 10 6 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 -0.02 -0.04 0.04 0.00 0.03 -0.05 12 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.04 15 6 0.01 0.03 -0.02 0.00 -0.05 0.00 -0.02 0.12 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.07 -0.03 -0.02 17 6 -0.02 0.00 -0.02 0.02 -0.01 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.05 0.11 0.00 0.02 0.02 0.02 -0.09 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.02 0.01 0.00 0.01 0.06 0.01 0.04 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 22 6 0.06 -0.01 0.13 0.01 -0.02 0.01 -0.02 0.07 0.01 23 6 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 24 6 -0.25 -0.07 0.10 0.00 0.01 0.00 0.02 -0.12 -0.02 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 -0.26 -0.05 -0.01 0.01 -0.01 -0.01 -0.02 0.07 0.01 27 6 -0.18 -0.05 0.14 0.01 -0.01 -0.01 -0.02 0.08 0.01 28 6 -0.24 -0.06 -0.04 -0.00 0.01 -0.00 0.02 -0.05 0.00 29 6 -0.13 -0.06 0.15 -0.00 0.01 -0.01 0.01 -0.05 0.01 30 6 0.08 0.02 -0.04 -0.01 0.03 0.00 0.05 -0.19 -0.02 31 6 0.28 0.10 -0.06 0.02 -0.05 0.02 -0.08 0.28 0.00 32 1 0.03 -0.01 0.00 -0.03 -0.03 0.04 0.02 0.01 -0.05 33 1 0.01 -0.01 -0.08 -0.01 -0.00 -0.03 -0.01 0.01 -0.01 34 1 0.05 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.01 35 1 -0.01 -0.02 -0.02 0.02 0.07 0.06 -0.01 -0.11 -0.08 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.02 -0.03 -0.00 37 1 -0.01 -0.01 -0.01 0.02 -0.00 -0.04 -0.04 -0.02 0.03 38 1 -0.04 -0.01 -0.01 0.79 0.20 0.52 0.47 0.08 0.25 39 1 -0.01 -0.01 -0.02 0.05 -0.01 0.03 0.10 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.01 -0.06 -0.01 -0.10 -0.02 -0.01 41 1 -0.04 -0.01 -0.02 0.01 -0.00 0.01 0.10 0.02 0.03 42 1 0.00 0.01 0.01 0.04 0.02 0.03 0.02 0.01 0.02 43 1 0.03 -0.02 0.15 -0.00 -0.06 0.02 -0.01 0.13 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 45 1 -0.18 -0.03 -0.00 0.02 -0.05 -0.01 -0.10 0.37 0.05 46 1 -0.13 -0.03 0.08 0.01 -0.05 -0.01 -0.09 0.37 0.05 47 1 -0.36 -0.12 0.13 0.01 -0.02 -0.01 -0.05 0.21 0.05 48 1 -0.32 -0.11 0.12 0.01 -0.02 -0.01 -0.04 0.19 0.05 40 41 42 A A A Frequencies -- 577.6220 580.1585 606.6356 Red. masses -- 7.1033 4.6435 3.7987 Frc consts -- 1.3964 0.9208 0.8236 IR Inten -- 0.7430 11.6595 23.9524 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.04 0.07 -0.02 -0.05 0.08 2 9 0.00 0.01 -0.01 0.02 0.05 -0.12 -0.04 -0.01 0.08 3 9 -0.01 -0.00 0.00 0.04 -0.01 0.07 -0.00 -0.00 -0.06 4 8 0.01 -0.00 -0.00 0.07 -0.03 0.01 -0.10 -0.08 0.04 5 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 6 7 -0.02 0.00 -0.04 0.03 -0.06 -0.05 0.04 -0.00 -0.08 7 7 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.03 8 7 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.02 9 7 -0.07 -0.01 -0.14 0.00 0.06 0.01 0.02 0.02 -0.01 10 6 0.00 0.01 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 0.01 -0.01 0.02 0.12 -0.12 0.08 0.03 -0.05 12 6 0.00 0.01 0.01 -0.02 0.01 -0.03 0.03 0.07 0.12 13 6 0.01 -0.00 0.01 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 -0.00 -0.01 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.02 0.02 -0.01 -0.03 0.19 -0.02 0.02 0.18 -0.03 16 6 -0.00 -0.02 -0.01 -0.15 -0.07 -0.02 0.14 -0.04 -0.03 17 6 0.01 -0.00 0.01 0.09 0.00 0.08 -0.08 -0.00 -0.09 18 6 -0.01 -0.00 -0.03 0.01 -0.05 -0.03 0.01 -0.07 -0.05 19 6 -0.01 0.00 -0.00 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 0.01 0.00 0.01 0.11 0.01 0.04 -0.09 -0.03 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.03 -0.02 22 6 -0.02 0.01 -0.04 -0.01 0.02 -0.02 -0.03 0.03 -0.03 23 6 -0.01 0.00 -0.00 0.03 0.02 -0.01 -0.03 0.06 0.04 24 6 0.07 -0.02 0.13 -0.04 0.12 0.02 -0.02 0.03 0.01 25 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 26 6 0.04 -0.00 0.12 -0.01 -0.02 0.00 -0.03 0.01 0.02 27 6 0.07 0.01 0.10 -0.00 -0.03 0.00 -0.01 0.01 0.02 28 6 -0.13 -0.00 -0.21 -0.02 -0.00 0.00 -0.03 -0.02 0.00 29 6 -0.06 0.02 -0.24 -0.01 0.00 0.01 -0.01 -0.02 0.01 30 6 -0.07 -0.02 -0.16 -0.03 0.16 0.02 -0.01 0.04 0.00 31 6 0.21 0.01 0.52 0.05 -0.16 -0.04 0.02 -0.02 -0.03 32 1 -0.02 0.01 -0.01 0.05 0.08 -0.12 0.16 -0.05 -0.03 33 1 -0.00 0.00 0.02 -0.01 0.00 -0.04 0.03 0.09 0.12 34 1 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.13 0.14 35 1 0.01 -0.01 -0.00 -0.01 -0.23 -0.16 -0.02 -0.18 -0.14 36 1 0.01 -0.03 -0.02 -0.03 -0.08 0.03 -0.05 -0.00 0.04 37 1 0.01 0.01 0.02 -0.05 0.01 0.14 -0.07 -0.05 0.02 38 1 -0.06 -0.02 -0.06 0.11 -0.03 -0.06 0.53 0.04 0.34 39 1 0.01 0.00 0.01 0.16 0.01 0.14 -0.12 0.00 -0.13 40 1 -0.01 0.02 0.01 -0.27 -0.00 -0.05 0.22 0.03 0.06 41 1 0.03 0.00 0.01 0.17 0.03 0.02 -0.16 -0.14 -0.04 42 1 -0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.06 -0.03 43 1 0.02 0.04 -0.07 -0.01 0.21 -0.00 -0.01 0.21 -0.04 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.24 0.08 0.14 0.06 -0.31 -0.04 -0.00 -0.08 0.01 46 1 -0.06 -0.00 0.27 0.07 -0.30 -0.04 0.01 -0.08 0.00 47 1 -0.02 0.09 -0.36 0.04 -0.29 -0.02 -0.01 -0.13 -0.00 48 1 -0.25 0.02 -0.26 0.04 -0.26 -0.02 -0.01 -0.11 -0.01 43 44 45 A A A Frequencies -- 612.2648 622.3452 639.5485 Red. masses -- 5.8249 5.2419 3.2652 Frc consts -- 1.2865 1.1962 0.7869 IR Inten -- 3.4862 13.3149 28.1581 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.04 0.12 0.04 -0.00 -0.09 -0.02 -0.01 0.01 2 9 0.01 -0.05 -0.01 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.02 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.02 4 8 -0.00 0.03 0.03 -0.04 0.01 0.02 -0.00 0.05 0.03 5 7 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.06 0.05 -0.15 -0.05 -0.05 0.09 0.01 0.01 -0.02 7 7 0.02 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 9 7 0.05 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.02 -0.01 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.20 -0.02 0.07 -0.09 -0.06 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.09 -0.01 -0.05 -0.04 -0.03 -0.11 -0.13 13 6 -0.01 -0.06 -0.02 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.05 0.06 -0.03 -0.04 -0.05 -0.00 0.01 0.02 15 6 0.15 0.01 -0.06 -0.14 0.22 0.13 0.02 0.07 0.03 16 6 -0.09 0.29 0.09 0.07 0.18 0.01 0.04 -0.01 -0.02 17 6 -0.02 -0.03 -0.03 0.07 -0.05 0.03 0.01 0.10 0.06 18 6 -0.02 0.04 -0.07 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 -0.02 -0.00 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.03 0.06 -0.01 0.03 0.06 0.10 0.06 -0.10 0.01 21 6 0.02 0.04 0.02 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.06 0.00 -0.10 0.02 0.04 0.06 -0.02 0.01 -0.02 23 6 0.07 -0.25 -0.06 -0.01 -0.22 -0.05 -0.07 0.21 0.06 24 6 -0.02 -0.02 0.02 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 26 6 -0.05 -0.03 0.04 0.03 0.05 -0.01 -0.02 0.01 0.02 27 6 -0.01 -0.01 0.03 0.01 0.03 -0.01 0.01 0.01 0.01 28 6 -0.07 -0.01 0.00 0.05 -0.02 -0.01 -0.02 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.06 0.01 -0.01 0.02 -0.00 31 6 0.03 0.02 -0.04 -0.01 -0.03 0.03 0.00 -0.00 -0.02 32 1 0.26 -0.02 0.12 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.06 -0.21 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.07 -0.04 0.07 -0.02 0.01 0.08 -0.11 -0.08 35 1 -0.06 0.05 0.00 -0.02 0.02 -0.02 -0.04 0.11 0.04 36 1 -0.08 0.26 0.19 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.09 -0.05 -0.11 -0.03 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.04 0.04 0.14 -0.07 0.01 0.09 -0.24 0.00 0.02 39 1 -0.02 0.04 -0.00 0.00 0.04 0.02 0.03 -0.02 0.01 40 1 -0.03 -0.04 -0.02 0.20 0.16 0.11 0.17 -0.34 -0.07 41 1 -0.15 0.42 0.10 0.03 0.43 0.16 0.21 -0.51 -0.11 42 1 0.06 0.10 0.07 0.05 0.06 0.05 0.16 0.18 0.15 43 1 0.05 -0.01 -0.19 -0.11 0.34 0.19 -0.03 0.12 0.00 44 1 -0.03 -0.01 -0.03 -0.02 -0.00 -0.02 -0.03 -0.01 -0.04 45 1 -0.05 0.01 0.04 0.07 -0.09 -0.03 -0.00 -0.03 0.02 46 1 -0.02 0.01 0.04 0.04 -0.09 -0.02 0.01 -0.02 0.01 47 1 -0.09 0.02 0.02 0.10 -0.18 -0.05 -0.01 -0.06 -0.01 48 1 -0.07 0.02 0.01 0.07 -0.17 -0.04 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.0819 660.5457 682.7207 Red. masses -- 4.2990 6.1120 3.9667 Frc consts -- 1.0969 1.5712 1.0894 IR Inten -- 20.0200 5.8356 18.7596 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.03 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.01 -0.00 0.01 0.01 0.00 0.00 -0.09 -0.02 -0.02 4 8 0.02 0.04 -0.03 -0.00 -0.02 0.00 -0.02 -0.04 0.08 5 7 0.18 0.10 0.14 -0.11 -0.06 -0.09 0.02 0.02 0.02 6 7 -0.01 0.03 0.02 0.01 -0.01 0.05 0.06 -0.13 -0.04 7 7 -0.13 -0.04 -0.07 0.08 0.02 0.04 0.06 0.03 0.05 8 7 0.08 0.12 0.07 -0.05 -0.08 -0.04 0.11 0.07 0.08 9 7 0.01 0.00 0.02 0.01 -0.00 0.05 0.01 -0.00 0.00 10 6 0.02 -0.06 -0.04 -0.00 0.05 0.03 -0.11 -0.00 -0.01 11 6 0.03 -0.07 0.05 -0.03 0.04 -0.03 -0.07 0.07 -0.06 12 6 0.06 -0.11 -0.01 -0.03 0.09 0.02 -0.07 -0.01 -0.10 13 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.05 0.01 -0.01 14 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.01 15 6 0.00 0.04 0.05 -0.01 -0.05 0.01 -0.01 0.06 -0.07 16 6 -0.03 0.01 0.01 0.01 -0.02 -0.01 0.07 0.02 -0.02 17 6 -0.00 0.02 0.01 -0.00 -0.03 -0.01 0.08 0.01 0.02 18 6 0.01 -0.08 -0.02 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 -0.00 0.02 0.01 0.08 0.02 -0.02 20 6 0.01 -0.02 -0.01 -0.02 0.02 -0.00 0.07 -0.00 0.07 21 6 -0.15 -0.06 -0.12 0.09 0.03 0.07 -0.07 -0.05 -0.04 22 6 -0.01 0.02 0.01 0.01 -0.01 0.04 0.01 -0.04 0.01 23 6 -0.01 0.04 0.01 0.01 -0.04 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.00 0.03 0.03 -0.00 0.06 -0.00 0.02 0.00 25 6 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.09 -0.08 -0.07 26 6 -0.07 -0.01 0.11 -0.14 -0.08 0.23 -0.00 -0.07 0.00 27 6 0.12 0.04 0.03 0.29 0.06 0.04 0.03 -0.05 -0.02 28 6 -0.10 -0.04 -0.01 -0.24 -0.05 -0.01 -0.04 0.04 0.01 29 6 0.07 0.02 -0.09 0.17 0.07 -0.20 0.00 0.04 -0.01 30 6 -0.02 0.02 -0.02 -0.02 -0.00 -0.06 0.01 -0.06 -0.01 31 6 -0.04 -0.00 -0.09 -0.10 0.01 -0.21 -0.01 0.01 -0.02 32 1 0.02 -0.05 0.06 -0.05 0.03 -0.06 -0.01 0.03 -0.04 33 1 0.08 -0.24 0.03 -0.05 0.17 0.03 -0.03 -0.06 -0.30 34 1 0.02 -0.13 -0.04 -0.03 0.10 0.03 0.10 0.02 -0.01 35 1 -0.03 0.10 0.04 0.02 -0.07 -0.03 0.04 -0.07 -0.01 36 1 -0.03 0.11 0.03 0.02 -0.09 -0.03 0.03 -0.11 -0.06 37 1 -0.03 -0.05 -0.14 0.02 0.03 0.08 0.02 0.07 0.15 38 1 0.01 0.05 0.11 0.00 -0.03 -0.09 0.02 -0.03 0.04 39 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.02 -0.12 -0.04 -0.03 0.11 0.03 0.18 0.01 0.07 41 1 0.03 -0.11 -0.03 -0.05 0.10 0.02 0.13 0.01 0.05 42 1 -0.50 -0.25 -0.36 0.31 0.14 0.22 -0.21 -0.16 -0.15 43 1 -0.05 0.14 0.06 -0.02 -0.09 0.07 0.09 -0.37 -0.07 44 1 -0.06 -0.01 -0.06 0.05 0.01 0.05 -0.29 -0.23 -0.23 45 1 -0.02 -0.05 0.11 -0.08 -0.05 0.24 -0.04 0.04 0.01 46 1 0.12 -0.01 0.04 0.26 0.06 0.08 0.01 0.04 -0.00 47 1 -0.07 -0.10 -0.04 -0.22 -0.02 -0.05 -0.08 0.20 0.04 48 1 0.06 -0.05 -0.10 0.12 0.08 -0.20 -0.03 0.21 0.02 49 50 51 A A A Frequencies -- 689.3498 704.2006 732.3896 Red. masses -- 3.9125 5.5691 3.0349 Frc consts -- 1.0954 1.6272 0.9591 IR Inten -- 31.8740 7.9786 1.2494 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 0.00 0.08 -0.01 -0.01 0.02 2 9 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.03 0.07 0.01 0.03 -0.03 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.04 -0.01 -0.04 -0.01 6 7 -0.03 0.10 0.03 0.05 0.22 -0.03 0.04 0.02 -0.03 7 7 0.17 0.10 0.12 -0.03 -0.05 -0.02 0.00 0.03 0.01 8 7 0.16 0.08 0.12 -0.01 -0.03 -0.01 -0.01 0.03 -0.01 9 7 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.05 -0.02 -0.00 -0.00 -0.01 11 6 0.03 -0.02 0.02 -0.14 0.06 -0.03 -0.03 -0.09 0.05 12 6 -0.02 0.08 0.03 -0.08 0.00 -0.12 0.04 -0.08 -0.01 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.06 0.22 0.05 14 6 0.01 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.02 15 6 0.02 -0.08 0.02 0.08 -0.22 -0.22 0.02 0.05 -0.03 16 6 -0.03 -0.02 0.00 0.06 -0.03 -0.02 0.04 -0.18 -0.05 17 6 -0.04 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.06 -0.03 18 6 0.02 -0.13 -0.04 0.08 -0.19 -0.01 0.02 -0.00 0.00 19 6 -0.03 -0.01 0.01 0.05 0.03 0.00 -0.02 0.03 0.02 20 6 -0.04 0.01 -0.03 0.08 0.02 0.07 -0.01 0.09 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.02 -0.01 22 6 -0.01 0.03 -0.00 -0.01 0.05 0.04 0.01 -0.06 -0.01 23 6 0.02 -0.00 -0.01 -0.02 -0.03 0.00 0.02 -0.08 -0.02 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.01 -0.01 0.08 0.01 25 6 -0.15 -0.13 -0.12 0.04 -0.00 0.02 -0.02 0.02 -0.01 26 6 -0.00 0.05 0.00 -0.04 0.08 0.02 -0.00 -0.04 0.00 27 6 -0.02 0.04 0.01 -0.03 0.08 0.00 -0.00 -0.05 -0.02 28 6 0.02 -0.03 -0.01 -0.01 -0.07 0.00 -0.02 0.04 0.02 29 6 0.00 -0.03 0.00 0.00 -0.06 -0.01 -0.02 0.04 0.01 30 6 -0.01 0.04 0.01 -0.03 0.10 0.02 0.02 -0.09 -0.01 31 6 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.03 -0.00 32 1 0.00 -0.01 0.01 -0.05 0.07 0.04 0.01 -0.04 0.12 33 1 -0.05 0.18 0.10 -0.04 -0.10 -0.30 0.03 -0.07 0.06 34 1 -0.05 0.07 0.01 0.06 0.02 -0.05 -0.01 -0.12 -0.05 35 1 -0.01 0.01 0.00 0.13 0.08 0.16 0.01 0.16 0.12 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.20 0.03 0.03 -0.08 37 1 0.00 -0.02 -0.04 0.14 0.15 0.21 0.04 -0.04 -0.14 38 1 -0.08 -0.01 -0.09 0.04 -0.02 -0.02 -0.07 0.02 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.10 -0.34 -0.10 40 1 -0.08 0.02 -0.03 0.11 0.12 0.10 -0.14 0.49 0.14 41 1 -0.06 0.01 -0.02 0.12 0.07 0.07 -0.00 0.03 0.01 42 1 -0.12 -0.13 -0.10 -0.02 -0.04 -0.01 0.00 0.06 0.01 43 1 -0.05 0.22 0.04 -0.00 0.11 0.04 -0.09 0.44 0.11 44 1 -0.51 -0.38 -0.38 0.11 0.04 0.07 -0.03 0.00 -0.03 45 1 0.02 -0.02 -0.01 -0.05 0.01 0.01 0.01 -0.14 -0.01 46 1 -0.00 -0.02 0.00 -0.02 0.01 -0.01 0.01 -0.12 -0.02 47 1 0.05 -0.14 -0.02 0.03 -0.27 -0.01 -0.04 0.09 0.03 48 1 0.02 -0.14 -0.01 0.06 -0.27 -0.04 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 735.4974 742.6826 758.5484 Red. masses -- 2.2004 7.2239 4.7950 Frc consts -- 0.7013 2.3476 1.6256 IR Inten -- 31.3047 6.2648 10.1961 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.01 0.01 -0.04 0.04 -0.20 -0.01 0.01 -0.02 3 9 -0.01 -0.00 -0.00 0.18 0.04 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 0.03 0.06 -0.03 5 7 0.01 0.03 0.01 0.01 -0.00 0.01 0.03 0.15 0.04 6 7 -0.01 0.05 0.02 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.01 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 0.00 -0.02 -0.00 -0.02 -0.05 0.05 -0.01 11 6 -0.00 0.02 -0.01 -0.06 0.04 -0.03 0.05 -0.17 0.14 12 6 -0.04 0.06 -0.01 -0.01 -0.07 -0.06 -0.20 0.29 -0.15 13 6 0.02 -0.09 -0.03 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.10 -0.06 15 6 0.01 -0.05 -0.02 -0.00 -0.03 -0.07 0.03 0.08 0.07 16 6 -0.02 0.07 0.02 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.01 0.03 -0.01 -0.30 -0.18 0.38 -0.02 -0.03 0.05 18 6 0.01 -0.05 -0.01 0.01 -0.02 0.01 0.02 0.04 -0.02 19 6 -0.00 -0.02 0.00 0.19 0.09 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.04 -0.01 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.06 22 6 0.02 -0.09 -0.02 0.00 -0.02 0.02 0.01 0.00 -0.03 23 6 -0.01 0.03 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.03 0.12 0.02 -0.01 0.02 0.00 0.03 -0.02 -0.02 25 6 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.04 27 6 0.02 -0.07 -0.01 0.01 -0.01 -0.00 -0.03 0.00 -0.02 28 6 -0.02 0.07 0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.03 29 6 -0.01 0.07 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 30 6 0.03 -0.14 -0.02 0.01 -0.03 -0.00 -0.02 0.03 0.01 31 6 -0.01 0.04 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 32 1 -0.01 0.02 -0.02 -0.04 0.05 -0.02 0.08 -0.17 0.17 33 1 -0.03 0.05 -0.04 0.00 -0.10 -0.09 -0.18 0.23 -0.14 34 1 -0.01 0.08 0.01 0.02 -0.08 -0.05 -0.17 0.33 -0.12 35 1 0.02 -0.03 -0.01 0.04 0.00 0.05 -0.04 0.13 0.02 36 1 0.01 -0.04 -0.01 0.04 -0.09 -0.06 -0.02 0.10 -0.07 37 1 0.01 0.03 0.05 0.04 0.08 0.12 -0.01 -0.22 -0.39 38 1 0.02 -0.01 -0.01 0.08 0.00 0.06 -0.05 0.04 -0.06 39 1 -0.02 0.16 0.02 -0.29 -0.17 0.41 0.01 -0.10 0.04 40 1 0.05 -0.21 -0.05 0.24 0.10 -0.11 0.00 0.09 0.01 41 1 0.01 -0.00 0.01 0.06 0.04 -0.07 0.05 -0.01 -0.01 42 1 -0.00 -0.04 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.17 0.75 0.20 -0.03 0.13 0.06 0.02 0.01 -0.04 44 1 0.02 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.06 45 1 0.07 -0.24 -0.04 0.01 -0.05 -0.01 -0.06 0.06 0.04 46 1 0.05 -0.19 -0.03 0.02 -0.04 -0.02 -0.07 0.05 0.03 47 1 -0.03 0.13 0.02 -0.01 0.02 0.00 0.00 -0.01 0.02 48 1 -0.04 0.17 0.03 0.00 0.03 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.5055 774.1344 777.6010 Red. masses -- 3.1608 2.1422 5.8458 Frc consts -- 1.1056 0.7564 2.0826 IR Inten -- 30.6598 41.2437 10.9459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.05 0.01 0.01 -0.01 -0.06 -0.01 -0.01 2 9 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.01 -0.02 0.03 -0.00 -0.01 0.01 5 7 0.02 0.02 0.02 0.01 0.01 0.01 -0.01 -0.03 -0.01 6 7 -0.07 0.01 0.10 -0.02 -0.02 0.01 0.01 -0.03 0.10 7 7 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 8 7 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 9 7 0.01 -0.00 -0.01 -0.03 0.00 0.01 0.16 0.05 -0.07 10 6 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 11 6 0.18 0.10 -0.06 0.07 0.04 -0.03 -0.06 0.04 -0.04 12 6 -0.06 -0.02 -0.10 -0.02 -0.02 -0.04 0.04 -0.05 0.04 13 6 -0.03 0.09 0.02 -0.01 0.03 0.01 0.01 -0.03 -0.01 14 6 0.04 0.04 0.00 0.02 0.02 0.01 -0.01 0.01 -0.00 15 6 0.01 -0.12 0.15 0.00 -0.03 0.04 -0.02 -0.03 0.07 16 6 0.03 -0.05 -0.02 0.01 -0.02 -0.01 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.08 -0.08 -0.06 0.11 0.02 0.13 0.10 -0.05 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 21 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 0.09 -0.05 0.01 -0.14 -0.04 0.10 -0.02 -0.11 23 6 0.01 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 24 6 -0.01 0.07 0.01 0.00 -0.12 -0.01 0.18 0.00 -0.08 25 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 26 6 0.02 -0.02 0.02 -0.01 0.04 -0.04 0.01 -0.03 0.27 27 6 -0.01 -0.02 0.01 0.03 0.03 0.03 -0.19 -0.01 -0.17 28 6 0.01 0.04 0.01 0.02 -0.05 -0.04 0.02 -0.06 0.21 29 6 -0.02 0.03 0.00 0.04 -0.06 0.01 -0.14 -0.04 -0.16 30 6 0.01 -0.07 -0.01 -0.01 0.11 0.01 -0.11 0.02 0.05 31 6 0.00 0.02 0.01 -0.01 -0.04 0.00 0.12 0.02 -0.05 32 1 0.10 -0.04 -0.21 0.05 -0.01 -0.08 -0.11 0.04 -0.08 33 1 -0.04 -0.07 -0.20 -0.01 -0.03 -0.08 0.04 -0.04 0.02 34 1 0.03 -0.02 -0.07 0.01 -0.02 -0.03 0.04 -0.06 0.04 35 1 -0.09 -0.32 -0.29 -0.03 -0.13 -0.11 0.02 -0.04 -0.00 36 1 -0.12 0.12 0.35 -0.04 0.05 0.14 0.02 -0.09 -0.04 37 1 -0.15 0.00 0.15 -0.06 0.02 0.08 0.02 0.06 0.11 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.07 -0.21 -0.05 0.03 -0.08 -0.02 -0.02 0.08 0.02 40 1 -0.00 0.20 0.07 -0.00 0.07 0.03 0.02 -0.06 -0.02 41 1 0.03 -0.11 -0.02 0.01 -0.05 -0.01 -0.01 0.05 0.01 42 1 -0.03 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.04 -0.00 43 1 0.08 -0.31 -0.15 -0.17 0.75 0.18 -0.04 0.37 0.04 44 1 0.03 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 45 1 0.05 -0.17 -0.00 -0.02 0.29 0.00 -0.28 0.05 0.27 46 1 0.02 -0.18 0.00 -0.01 0.31 0.04 -0.40 0.04 0.10 47 1 0.03 0.01 -0.01 -0.01 -0.01 -0.02 0.09 0.02 0.10 48 1 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.02 0.03 -0.14 58 59 60 A A A Frequencies -- 835.8126 846.5956 853.8343 Red. masses -- 1.5022 1.3435 4.5362 Frc consts -- 0.6183 0.5673 1.9484 IR Inten -- 18.7114 9.6966 38.0192 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.15 -0.03 -0.01 2 9 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 0.00 0.01 0.01 0.03 -0.01 0.05 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.08 0.01 -0.00 12 6 0.00 -0.02 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 15 6 0.01 -0.00 0.02 0.00 -0.00 0.00 0.03 -0.01 0.06 16 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 18 6 0.01 0.00 -0.01 0.02 -0.03 -0.01 0.12 0.04 -0.07 19 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 20 6 0.03 -0.11 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 22 6 0.02 0.01 -0.01 0.03 0.01 -0.00 0.36 0.09 -0.07 23 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.05 0.01 0.01 0.01 -0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.01 0.02 -0.10 -0.02 -0.05 0.02 -0.09 27 6 0.01 -0.00 0.01 -0.00 0.04 0.02 0.06 -0.03 0.12 28 6 -0.01 -0.00 -0.01 0.01 -0.09 -0.02 -0.11 0.01 -0.09 29 6 0.00 -0.00 0.02 -0.01 0.05 0.02 0.01 -0.05 0.14 30 6 0.00 0.00 -0.00 -0.00 0.03 0.00 0.02 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 32 1 0.02 -0.03 0.00 -0.01 0.00 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 35 1 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.03 0.03 0.05 36 1 -0.01 0.03 0.03 0.00 -0.01 -0.01 0.04 -0.11 -0.13 37 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.04 0.03 0.02 38 1 -0.02 -0.01 -0.05 0.00 0.00 -0.00 0.02 0.00 -0.02 39 1 -0.12 0.48 0.12 0.00 -0.01 -0.00 0.02 -0.07 -0.01 40 1 0.07 -0.27 -0.07 -0.00 0.01 0.00 -0.00 0.06 0.02 41 1 -0.17 0.73 0.19 0.01 -0.02 -0.01 0.05 -0.15 -0.04 42 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 43 1 0.03 0.02 -0.02 0.05 0.05 -0.01 0.56 0.18 -0.23 44 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.01 0.01 -0.01 -0.14 0.59 0.07 0.08 -0.12 -0.11 46 1 0.01 0.00 0.01 0.08 -0.31 -0.04 0.03 0.20 0.13 47 1 -0.02 0.00 -0.00 -0.16 0.59 0.08 -0.14 -0.20 -0.03 48 1 -0.01 -0.01 0.01 0.06 -0.32 -0.03 -0.18 0.16 0.17 61 62 63 A A A Frequencies -- 867.9934 868.0299 880.8801 Red. masses -- 1.6386 1.6648 1.4228 Frc consts -- 0.7274 0.7391 0.6505 IR Inten -- 6.2949 120.5177 23.0933 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 0.02 6 7 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.03 9 7 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 0.06 0.02 -0.01 0.05 0.01 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 0.05 0.01 0.01 -0.07 -0.01 -0.00 -0.00 -0.00 19 6 0.03 -0.13 -0.04 0.02 -0.10 -0.03 0.00 0.00 -0.00 20 6 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.09 -0.09 22 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.00 -0.00 23 6 -0.02 0.08 0.02 -0.02 0.06 0.02 0.00 -0.00 -0.00 24 6 0.02 -0.08 -0.01 -0.03 0.10 0.02 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 26 6 -0.01 0.03 0.00 0.01 -0.04 -0.00 0.00 -0.00 0.00 27 6 -0.01 0.06 0.01 0.02 -0.08 -0.02 0.00 -0.00 -0.00 28 6 -0.01 0.02 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 29 6 -0.01 0.06 0.01 0.02 -0.08 -0.02 0.00 -0.00 -0.00 30 6 0.01 -0.05 -0.01 -0.02 0.07 0.01 -0.00 0.00 0.00 31 6 -0.01 0.02 0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 36 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 37 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 38 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 39 1 -0.02 0.08 0.02 -0.02 0.07 0.01 0.00 0.00 0.01 40 1 -0.17 0.70 0.19 -0.13 0.53 0.14 0.01 -0.01 0.00 41 1 -0.05 0.21 0.06 -0.04 0.17 0.04 0.01 0.00 0.00 42 1 0.01 0.01 0.01 -0.00 0.00 0.00 0.67 0.47 0.51 43 1 0.00 0.05 0.00 -0.01 -0.07 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.14 0.10 0.11 45 1 0.03 -0.13 -0.02 -0.04 0.17 0.03 -0.00 0.00 0.00 46 1 0.08 -0.33 -0.05 -0.11 0.44 0.06 -0.00 0.00 -0.00 47 1 0.03 -0.14 -0.02 -0.04 0.20 0.03 0.00 0.00 0.00 48 1 0.09 -0.39 -0.05 -0.12 0.53 0.07 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 902.2072 903.7488 917.0769 Red. masses -- 2.7368 1.4421 5.0739 Frc consts -- 1.3125 0.6940 2.5142 IR Inten -- 34.3032 6.3483 4.1653 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.05 -0.14 -0.01 -0.01 0.02 0.02 0.01 -0.03 5 7 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 6 7 0.01 -0.00 0.03 -0.00 0.00 -0.01 -0.15 0.02 -0.22 7 7 0.03 0.03 -0.05 0.02 0.01 0.02 0.01 0.00 -0.01 8 7 0.00 0.00 0.01 0.02 0.02 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 -0.18 -0.02 0.01 0.03 0.00 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.06 -0.03 -0.02 12 6 -0.10 -0.04 0.20 0.01 0.01 -0.03 -0.03 0.00 0.04 13 6 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.05 0.05 0.04 15 6 0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.05 0.09 19 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 21 6 0.05 0.00 -0.01 0.02 0.02 0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.04 0.01 0.00 0.01 0.30 -0.00 0.26 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.03 25 6 -0.05 -0.01 -0.02 -0.12 -0.09 -0.09 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 -0.00 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.07 28 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 0.02 0.08 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.13 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.08 -0.12 -0.02 -0.01 0.02 0.00 0.07 -0.15 -0.09 33 1 -0.01 -0.01 -0.42 0.00 0.01 0.07 -0.02 0.03 -0.10 34 1 0.38 0.20 0.52 -0.06 -0.03 -0.08 0.08 0.07 0.12 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.10 0.12 0.01 -0.02 -0.02 -0.08 0.19 0.30 37 1 -0.05 -0.04 -0.04 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.09 0.05 -0.15 -0.02 -0.01 0.02 -0.00 0.01 -0.01 39 1 0.06 -0.01 0.07 -0.01 0.00 -0.01 0.01 -0.01 0.01 40 1 0.10 0.03 0.04 -0.02 -0.00 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.02 -0.01 -0.00 -0.00 -0.01 0.06 0.02 42 1 -0.06 -0.10 -0.11 -0.15 -0.09 -0.10 0.01 -0.01 0.00 43 1 -0.09 -0.01 -0.02 0.02 0.00 0.00 0.54 0.11 0.10 44 1 0.13 0.17 0.18 0.66 0.46 0.50 -0.02 0.00 0.00 45 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.09 0.00 0.08 46 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.08 47 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.16 0.00 0.00 48 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.11 0.02 -0.12 67 68 69 A A A Frequencies -- 961.9886 965.3527 974.7982 Red. masses -- 2.9503 3.8057 6.0014 Frc consts -- 1.6086 2.0895 3.3600 IR Inten -- 6.1781 159.1282 13.3564 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 -0.00 -0.02 0.06 -0.02 0.12 -0.01 0.00 -0.01 3 9 -0.02 -0.00 -0.00 0.13 0.02 0.05 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 5 7 -0.00 -0.06 -0.01 -0.01 -0.00 0.02 -0.09 -0.00 0.14 6 7 -0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 7 0.00 0.01 -0.00 0.00 0.02 -0.02 -0.11 0.18 -0.02 8 7 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.31 -0.27 -0.15 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.10 0.24 0.01 0.00 0.03 0.01 0.02 0.02 0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.02 0.00 0.03 0.02 12 6 0.04 -0.08 -0.00 -0.05 -0.03 0.02 -0.02 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.01 14 6 0.01 -0.14 -0.10 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.02 -0.11 0.00 -0.00 0.01 17 6 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 0.00 -0.00 0.00 18 6 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.03 -0.01 0.02 -0.10 0.03 -0.23 0.00 -0.01 0.04 20 6 -0.00 0.06 0.00 -0.01 -0.05 0.26 -0.00 0.01 -0.04 21 6 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.06 -0.12 0.18 22 6 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.02 -0.01 0.00 -0.12 -0.01 -0.06 0.02 0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.02 0.00 0.01 -0.00 0.02 -0.01 -0.01 0.21 -0.19 26 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.03 0.26 0.22 -0.01 0.05 0.02 -0.01 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.02 -0.01 -0.21 -0.02 0.03 -0.03 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.09 -0.17 0.01 35 1 -0.02 0.09 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.02 36 1 0.02 -0.01 -0.20 0.00 -0.01 -0.03 0.01 -0.03 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.02 -0.03 0.03 -0.02 -0.06 38 1 0.17 -0.01 -0.29 0.05 -0.00 -0.02 -0.02 -0.02 0.00 39 1 -0.04 0.32 0.12 -0.42 0.14 -0.30 0.05 -0.00 0.04 40 1 0.05 0.04 0.06 -0.34 0.06 -0.44 0.03 -0.01 0.06 41 1 0.11 -0.32 -0.11 0.06 -0.18 0.22 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.38 0.30 0.23 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.01 -0.00 -0.05 0.04 0.01 -0.28 0.40 -0.01 45 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 48 1 0.02 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 981.6153 985.0649 999.8873 Red. masses -- 1.3283 1.4829 1.3559 Frc consts -- 0.7541 0.8478 0.7987 IR Inten -- 0.0151 2.7322 0.2192 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.07 -0.04 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.05 0.05 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.03 -0.11 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.01 0.08 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 24 6 0.01 -0.03 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.02 -0.00 -0.00 -0.00 -0.01 0.05 0.01 27 6 -0.01 0.05 0.01 0.00 -0.00 0.00 0.03 -0.11 -0.02 28 6 0.02 -0.11 -0.02 -0.01 0.00 -0.01 0.01 -0.05 -0.01 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.01 30 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.01 -0.00 0.01 -0.22 -0.11 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.01 -0.00 0.10 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.08 0.01 -0.07 0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 0.00 0.00 0.00 36 1 -0.00 0.00 0.01 -0.04 0.08 0.18 0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.07 0.03 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 39 1 -0.00 0.01 0.00 -0.18 0.71 0.18 -0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.07 0.03 -0.00 0.00 0.00 41 1 0.00 -0.01 -0.00 0.13 -0.46 -0.13 0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 43 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.00 44 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 45 1 0.15 -0.58 -0.08 -0.01 0.01 -0.00 0.07 -0.28 -0.04 46 1 0.07 -0.29 -0.05 -0.00 0.00 0.01 -0.16 0.64 0.10 47 1 -0.15 0.63 0.09 -0.01 -0.02 -0.00 -0.07 0.28 0.04 48 1 -0.07 0.29 0.04 -0.01 -0.01 0.01 0.14 -0.57 -0.09 73 74 75 A A A Frequencies -- 1007.5468 1021.1010 1029.5434 Red. masses -- 2.5411 2.5094 3.2326 Frc consts -- 1.5198 1.5415 2.0188 IR Inten -- 48.2467 82.4072 5.7232 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.04 -0.08 -0.01 0.00 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.00 0.03 6 7 -0.00 0.00 -0.03 0.02 0.02 -0.09 -0.01 0.01 -0.04 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.13 0.09 0.02 -0.14 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.03 -0.00 0.03 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.15 -0.13 0.06 -0.04 0.02 0.15 0.01 0.08 0.04 11 6 -0.00 0.09 0.02 -0.05 -0.02 0.10 -0.02 -0.04 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.05 0.00 -0.04 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.03 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.06 -0.10 0.02 0.02 -0.01 15 6 0.04 -0.00 0.06 0.06 0.00 0.10 -0.01 0.01 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 0.01 -0.07 -0.02 -0.00 0.02 -0.01 -0.01 0.01 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 0.00 19 6 -0.04 -0.03 0.06 0.00 0.00 -0.01 -0.02 -0.01 0.02 20 6 -0.04 0.05 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 -0.03 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.07 0.03 0.06 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 -0.01 0.03 23 6 0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.01 -0.01 25 6 0.01 -0.03 0.02 -0.02 0.04 -0.01 0.02 -0.04 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.16 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.18 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.03 0.25 0.09 -0.02 -0.39 -0.09 -0.05 -0.18 -0.08 33 1 -0.11 0.09 -0.34 0.01 -0.10 -0.00 0.01 -0.04 -0.04 34 1 0.23 0.07 0.21 -0.07 0.03 -0.07 0.06 -0.19 -0.06 35 1 0.12 0.01 0.10 0.11 -0.40 -0.23 -0.00 -0.13 -0.11 36 1 0.09 -0.29 -0.33 0.02 -0.34 -0.03 -0.03 -0.01 0.11 37 1 0.13 0.14 0.15 -0.05 0.23 0.48 -0.06 0.03 0.11 38 1 -0.10 -0.00 0.16 -0.03 0.03 -0.03 0.04 0.01 -0.08 39 1 -0.10 0.40 0.10 0.01 -0.07 -0.04 0.02 -0.09 -0.02 40 1 -0.05 0.01 0.08 0.01 -0.00 -0.01 -0.01 -0.02 0.02 41 1 -0.01 -0.17 -0.13 -0.07 0.01 0.02 -0.02 0.03 -0.02 42 1 0.02 -0.02 0.01 0.07 -0.03 -0.05 -0.11 0.09 0.07 43 1 0.02 0.00 -0.00 -0.09 -0.04 0.08 -0.09 -0.05 0.10 44 1 -0.06 0.01 0.06 0.11 -0.04 -0.11 -0.12 0.05 0.11 45 1 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.30 0.05 0.19 46 1 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.07 0.09 -0.37 47 1 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.06 -0.37 48 1 0.00 0.01 -0.02 0.00 -0.00 0.01 0.30 0.03 0.22 76 77 78 A A A Frequencies -- 1031.5735 1055.6903 1065.5431 Red. masses -- 3.0788 3.9796 2.4599 Frc consts -- 1.9303 2.6132 1.6456 IR Inten -- 32.3591 104.2310 20.2887 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.02 -0.04 5 7 0.03 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.02 -0.02 -0.02 0.05 0.05 -0.03 0.17 7 7 -0.13 -0.03 0.20 -0.06 -0.01 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.02 -0.03 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.10 -0.06 0.09 0.20 0.07 -0.03 0.04 0.12 11 6 0.04 0.08 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.03 0.04 0.04 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.03 0.03 0.00 0.19 0.01 0.01 0.01 -0.02 0.02 14 6 -0.01 -0.05 0.01 0.05 0.01 0.05 -0.04 0.01 -0.00 15 6 -0.00 -0.01 -0.01 -0.10 0.03 -0.13 -0.01 0.03 -0.11 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 -0.00 0.00 0.00 17 6 0.01 -0.02 -0.01 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.02 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.03 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.06 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.00 21 6 0.10 -0.04 -0.09 0.09 -0.03 -0.09 -0.02 0.01 0.02 22 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.08 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.03 0.06 -0.02 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.04 -0.01 0.12 -0.00 0.00 -0.02 0.01 -0.00 0.04 27 6 -0.06 -0.00 -0.11 0.01 0.00 0.02 -0.03 -0.00 -0.03 28 6 -0.05 0.00 -0.10 -0.02 -0.00 0.00 0.05 0.01 0.01 29 6 0.04 -0.00 0.10 -0.01 -0.00 0.01 0.03 0.01 -0.05 30 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.04 0.31 0.11 -0.02 -0.11 -0.05 0.30 -0.13 0.15 33 1 -0.03 0.07 -0.02 -0.11 0.06 -0.43 0.02 -0.09 0.01 34 1 -0.03 0.25 0.13 0.28 -0.13 0.14 -0.04 -0.04 -0.08 35 1 -0.01 0.20 0.14 -0.08 0.03 -0.03 0.09 0.02 0.11 36 1 0.03 0.06 -0.12 -0.06 0.20 0.23 0.05 -0.15 -0.15 37 1 0.07 -0.08 -0.21 -0.07 -0.10 -0.10 0.07 0.10 0.13 38 1 -0.05 -0.01 0.11 0.13 -0.00 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.12 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.01 -0.06 -0.07 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.04 0.01 0.09 0.10 -0.17 -0.09 -0.02 0.02 42 1 0.18 -0.14 -0.11 0.19 -0.13 -0.10 -0.04 0.05 0.02 43 1 0.06 0.03 -0.04 -0.03 -0.02 0.03 0.48 0.22 -0.48 44 1 0.17 -0.06 -0.16 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.26 0.04 0.15 -0.06 -0.01 -0.03 0.21 0.03 0.07 46 1 0.06 0.07 -0.29 -0.03 -0.02 0.08 0.03 0.03 -0.13 47 1 0.06 0.05 -0.26 -0.04 -0.02 0.04 0.09 0.03 -0.03 48 1 0.23 0.03 0.13 -0.05 -0.01 0.01 0.12 0.03 -0.04 79 80 81 A A A Frequencies -- 1096.8441 1106.8978 1119.6505 Red. masses -- 3.0047 2.3789 1.9826 Frc consts -- 2.1298 1.7173 1.4644 IR Inten -- 8.7029 159.8757 6.2083 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.01 0.01 -0.05 0.02 -0.01 0.06 0.01 -0.01 0.03 3 9 -0.03 -0.00 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 4 8 0.03 0.02 -0.06 0.03 0.02 -0.04 0.02 0.01 -0.02 5 7 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.00 -0.03 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.03 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.04 -0.03 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.10 0.05 -0.05 0.13 0.11 0.14 -0.03 -0.10 12 6 -0.02 -0.04 -0.06 0.05 0.01 -0.01 0.03 -0.00 -0.02 13 6 -0.03 -0.02 0.07 0.02 0.02 -0.02 -0.01 -0.00 -0.01 14 6 0.05 -0.06 -0.03 0.09 -0.04 -0.06 -0.10 0.00 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.02 -0.08 -0.02 0.01 0.01 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.03 -0.07 -0.03 -0.02 0.03 -0.01 -0.00 0.01 18 6 0.06 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 19 6 0.06 0.03 -0.07 -0.04 -0.02 0.04 -0.01 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.02 -0.04 0.01 0.01 -0.02 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.03 0.01 0.02 22 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.04 23 6 0.04 0.00 0.02 -0.08 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.09 0.03 -0.05 0.01 0.00 -0.00 0.04 0.01 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 26 6 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 27 6 0.02 0.00 0.02 -0.00 -0.00 0.00 0.03 0.00 0.02 28 6 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.01 0.04 0.00 -0.00 0.00 -0.02 -0.01 0.04 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 0.18 0.11 0.19 0.01 0.08 0.13 0.30 0.02 0.07 33 1 -0.02 -0.07 -0.04 0.07 -0.16 0.10 0.05 -0.13 0.04 34 1 0.00 0.02 -0.02 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.14 -0.27 0.12 0.22 0.34 36 1 -0.03 0.13 0.07 -0.07 0.16 0.20 0.09 -0.17 -0.32 37 1 -0.02 -0.13 -0.17 -0.12 -0.16 -0.15 0.19 0.13 0.06 38 1 -0.04 0.01 0.02 -0.09 0.01 0.15 0.06 0.01 -0.10 39 1 0.10 0.05 -0.01 -0.06 0.01 0.01 -0.01 -0.02 0.00 40 1 -0.19 0.04 -0.29 0.34 -0.02 0.39 0.24 -0.00 0.24 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.16 0.19 0.07 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.06 0.03 43 1 -0.21 -0.10 0.23 0.03 0.04 -0.03 -0.25 -0.14 0.27 44 1 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.02 45 1 -0.13 -0.02 -0.03 0.00 0.00 -0.01 -0.16 -0.04 -0.01 46 1 -0.03 -0.03 0.11 -0.02 -0.01 0.03 0.05 0.01 -0.02 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.02 -0.08 48 1 -0.09 -0.02 0.04 0.01 0.00 0.00 -0.15 -0.04 0.03 82 83 84 A A A Frequencies -- 1139.4364 1147.2166 1159.5328 Red. masses -- 1.4228 1.5307 2.3705 Frc consts -- 1.0883 1.1869 1.8778 IR Inten -- 8.1147 48.8648 12.9351 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.08 6 7 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.03 0.07 -0.03 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 0.04 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.03 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.06 -0.00 0.06 -0.03 -0.01 0.00 17 6 0.01 0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 18 6 0.01 -0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.02 -0.02 0.06 0.04 0.02 -0.02 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.08 -0.01 -0.09 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.02 -0.00 -0.00 0.08 0.01 0.03 -0.03 -0.00 -0.02 24 6 0.05 0.01 0.04 0.02 0.01 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 0.07 26 6 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 27 6 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 28 6 -0.08 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.03 0.02 -0.01 0.14 -0.03 0.10 0.23 -0.06 0.22 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.37 0.05 34 1 -0.01 0.01 -0.00 -0.04 0.07 0.01 0.12 -0.30 -0.06 35 1 0.02 0.05 0.07 0.04 -0.05 -0.00 0.12 -0.21 -0.08 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.05 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.00 0.02 0.05 0.07 0.01 0.15 0.25 38 1 0.01 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.04 0.00 0.03 -0.44 -0.05 -0.32 0.06 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.02 -0.31 0.26 0.02 0.17 41 1 -0.02 -0.01 0.00 0.50 0.16 -0.12 0.16 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.05 0.03 -0.10 43 1 0.03 0.00 -0.03 -0.03 -0.02 0.04 -0.02 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.27 0.14 0.23 45 1 0.36 0.10 -0.03 0.02 0.01 -0.01 -0.03 -0.01 -0.01 46 1 -0.37 -0.15 0.41 -0.05 -0.02 0.07 -0.04 -0.02 0.07 47 1 -0.31 -0.12 0.29 -0.04 -0.01 0.03 -0.01 -0.00 -0.01 48 1 0.50 0.12 0.00 0.05 0.01 0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1163.3217 1187.1829 1198.9388 Red. masses -- 1.8085 2.3302 1.4310 Frc consts -- 1.4420 1.9350 1.2119 IR Inten -- 82.9223 29.3579 26.4355 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.04 -0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.01 0.01 -0.01 0.03 0.01 -0.02 -0.02 -0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.02 0.00 -0.04 -0.06 0.01 -0.08 0.01 0.00 0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.03 -0.06 0.00 0.00 0.00 13 6 0.04 0.01 0.01 -0.15 -0.05 0.01 0.01 0.00 -0.00 14 6 0.01 -0.01 0.02 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.03 0.02 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.04 0.01 -0.01 19 6 -0.02 -0.01 0.01 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 0.00 -0.02 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.02 0.07 -0.08 0.02 -0.00 -0.02 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 23 6 0.01 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 25 6 -0.08 -0.06 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 0.04 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.04 28 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.13 0.04 -0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.06 0.02 -0.07 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.02 -0.10 -0.02 -0.09 0.19 -0.02 0.00 -0.00 0.00 34 1 -0.08 0.19 0.01 0.10 -0.15 -0.05 -0.00 -0.00 -0.00 35 1 -0.03 0.07 0.03 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.06 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.04 -0.07 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.01 -0.02 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.02 -0.00 0.01 -0.31 -0.02 -0.31 0.01 0.00 0.01 40 1 -0.08 -0.01 -0.05 0.28 0.02 0.16 -0.01 -0.00 -0.01 41 1 -0.10 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.59 -0.05 0.04 -0.02 -0.02 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.01 0.03 0.01 -0.04 -0.14 -0.06 0.11 44 1 -0.40 0.14 0.39 -0.06 0.02 0.05 -0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.03 0.01 0.01 0.37 0.08 0.08 46 1 0.01 0.00 -0.02 0.04 0.02 -0.07 0.13 0.07 -0.27 47 1 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.35 -0.16 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.49 -0.10 -0.09 88 89 90 A A A Frequencies -- 1219.4607 1225.3115 1235.2963 Red. masses -- 2.1903 1.8540 1.9274 Frc consts -- 1.9190 1.6401 1.7329 IR Inten -- 40.4147 44.9502 1.4825 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 -0.02 -0.00 0.03 0.06 -0.01 -0.07 -0.01 0.02 -0.01 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.02 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.11 0.05 -0.06 -0.02 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.03 0.02 0.01 -0.01 0.00 13 6 0.02 0.00 0.01 -0.07 -0.01 -0.02 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.01 0.00 0.00 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.00 0.01 22 6 0.08 0.03 -0.05 0.01 0.00 -0.01 -0.08 -0.03 0.06 23 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 24 6 -0.12 -0.03 0.02 -0.01 -0.00 -0.00 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 26 6 -0.06 -0.02 0.06 -0.02 -0.01 0.03 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.02 -0.00 -0.03 28 6 0.08 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.00 -0.03 29 6 0.08 0.02 -0.04 0.02 0.01 -0.00 0.01 -0.00 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.04 0.16 0.05 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.01 -0.00 -0.04 33 1 -0.02 0.08 0.05 0.02 -0.15 -0.14 0.01 -0.02 0.01 34 1 0.00 -0.14 -0.08 0.03 0.33 0.21 -0.01 -0.01 -0.01 35 1 -0.03 0.03 -0.00 0.04 -0.11 -0.07 0.00 0.02 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.07 0.04 0.00 -0.00 -0.03 37 1 -0.01 -0.04 -0.05 -0.02 0.06 0.11 0.02 0.00 -0.01 38 1 -0.05 -0.00 0.07 0.10 0.00 -0.16 -0.00 -0.00 0.00 39 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 40 1 -0.05 -0.00 -0.03 0.15 0.01 0.09 -0.02 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.01 -0.00 -0.00 42 1 0.11 -0.14 -0.02 -0.35 0.44 0.05 0.10 -0.14 0.00 43 1 -0.44 -0.18 0.36 -0.03 -0.01 0.02 0.47 0.20 -0.38 44 1 -0.09 0.06 0.06 0.32 -0.22 -0.22 -0.13 0.08 0.09 45 1 -0.29 -0.08 0.05 -0.18 -0.05 0.01 -0.48 -0.12 -0.01 46 1 -0.30 -0.12 0.31 -0.12 -0.05 0.12 -0.23 -0.10 0.26 47 1 0.20 0.07 -0.17 0.05 0.02 -0.05 -0.03 -0.01 0.02 48 1 0.27 0.07 -0.02 0.02 0.01 -0.01 -0.25 -0.06 0.01 91 92 93 A A A Frequencies -- 1240.2238 1248.9542 1274.6239 Red. masses -- 2.4533 4.2317 1.7742 Frc consts -- 2.2233 3.8891 1.6983 IR Inten -- 11.2799 115.9159 32.8630 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.02 0.02 -0.09 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.09 0.02 0.02 -0.06 -0.01 -0.00 4 8 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 5 7 -0.02 0.15 -0.14 -0.01 -0.03 0.03 -0.00 -0.01 0.01 6 7 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.02 -0.11 0.07 0.00 0.02 -0.02 0.00 0.00 -0.00 8 7 0.05 0.01 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.04 -0.08 -0.01 -0.11 -0.02 -0.01 -0.02 11 6 0.00 -0.04 0.03 -0.00 0.01 0.02 0.00 -0.00 0.00 12 6 0.03 -0.11 0.03 0.00 0.03 0.01 0.00 0.01 0.00 13 6 -0.02 -0.01 0.01 0.17 -0.00 0.17 0.03 -0.00 0.04 14 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.02 -0.02 0.04 0.01 -0.07 0.27 -0.11 -0.02 -0.04 17 6 0.01 0.01 -0.01 0.14 0.06 -0.10 -0.01 -0.01 0.05 18 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 20 6 -0.00 -0.00 0.01 -0.08 -0.00 -0.06 0.04 0.01 0.01 21 6 -0.09 0.03 0.09 0.02 -0.01 -0.01 0.00 -0.00 -0.00 22 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.02 0.00 -0.02 -0.22 -0.03 -0.08 0.18 0.06 -0.06 24 6 -0.03 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.06 0.13 0.07 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.23 -0.11 0.01 -0.01 0.05 0.01 -0.03 -0.01 34 1 -0.01 0.27 0.18 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 35 1 0.03 -0.08 -0.06 0.01 -0.02 -0.00 0.00 -0.01 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.00 37 1 -0.02 0.03 0.07 0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.12 0.01 -0.00 0.06 0.02 0.00 0.03 39 1 -0.05 0.00 -0.07 -0.41 0.05 -0.62 -0.55 -0.04 -0.43 40 1 0.11 0.00 0.08 0.24 -0.01 0.27 0.37 0.01 0.30 41 1 0.02 0.00 0.00 -0.02 0.02 -0.10 -0.42 -0.14 0.16 42 1 0.24 -0.41 0.06 -0.03 0.04 -0.01 0.01 -0.01 -0.00 43 1 -0.11 -0.05 0.08 0.02 0.01 -0.01 0.00 0.00 0.00 44 1 -0.43 0.26 0.31 0.05 -0.03 -0.05 -0.01 0.01 0.00 45 1 0.08 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.06 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.4910 1310.3960 1323.3253 Red. masses -- 4.6173 3.0324 2.6893 Frc consts -- 4.5798 3.0679 2.7747 IR Inten -- 13.4928 58.6564 5.7518 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.06 0.06 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.00 0.04 -0.03 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -0.07 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.04 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.02 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.05 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.07 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.09 18 6 0.25 0.00 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.04 -0.05 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 -0.05 0.03 22 6 0.00 0.04 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 0.13 24 6 -0.00 -0.04 0.31 0.00 -0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.18 0.21 -0.02 -0.02 0.04 26 6 -0.13 -0.02 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.07 0.03 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.07 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.07 0.00 0.11 0.00 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.03 0.07 -0.12 -0.02 -0.24 0.69 0.26 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.03 -0.15 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.05 -0.10 0.24 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.02 -0.07 0.13 37 1 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.08 0.04 0.10 38 1 0.00 0.00 -0.00 0.01 -0.00 0.01 0.13 0.02 -0.18 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.01 -0.06 40 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.04 0.01 0.01 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.02 0.00 42 1 0.01 -0.02 -0.00 0.06 -0.10 0.02 0.08 -0.14 0.03 43 1 0.02 0.05 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.00 44 1 -0.03 0.03 0.01 0.52 -0.56 -0.16 0.04 -0.05 -0.00 45 1 -0.44 -0.10 -0.10 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.26 0.14 -0.49 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.05 0.03 -0.07 -0.00 -0.00 -0.00 0.01 0.00 -0.01 48 1 0.28 0.07 -0.06 0.00 0.00 -0.00 -0.02 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.5567 1329.0027 1345.5745 Red. masses -- 2.8907 3.6210 1.7176 Frc consts -- 2.9926 3.7681 1.8323 IR Inten -- 10.0763 24.6704 9.0951 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.01 0.13 -0.10 -0.01 0.05 -0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.00 -0.07 0.06 -0.01 -0.01 0.01 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.14 0.00 -0.05 0.05 9 7 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 0.00 -0.06 -0.07 -0.02 0.05 11 6 -0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.08 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.01 13 6 0.00 0.00 -0.01 -0.01 -0.05 0.18 0.03 0.02 -0.05 14 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 0.04 -0.02 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.08 -0.03 -0.01 0.01 17 6 0.00 -0.00 0.00 -0.08 0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 -0.00 0.00 -0.06 -0.00 -0.04 19 6 0.00 -0.00 0.00 -0.09 0.00 -0.08 0.03 -0.00 0.04 20 6 -0.00 -0.00 0.00 0.11 0.04 -0.05 -0.05 -0.01 0.01 21 6 -0.00 0.01 -0.00 -0.01 0.10 -0.07 0.01 0.04 -0.05 22 6 0.03 0.00 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.00 0.01 -0.04 24 6 0.05 0.00 0.06 0.00 0.00 0.00 0.05 0.00 0.04 25 6 0.00 0.00 -0.01 0.04 0.03 -0.08 0.02 -0.01 -0.02 26 6 -0.12 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.08 0.04 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.02 0.02 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.03 29 6 -0.10 -0.02 -0.03 0.00 0.00 0.00 -0.04 -0.01 0.01 30 6 0.11 -0.01 0.26 -0.00 0.00 -0.01 -0.01 0.00 -0.02 31 6 -0.01 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 0.01 0.05 0.11 -0.30 -0.10 -0.04 0.61 0.36 33 1 -0.01 0.04 0.01 -0.11 0.50 0.02 -0.09 0.36 0.15 34 1 0.02 -0.02 0.00 0.16 -0.46 -0.06 0.06 -0.18 -0.05 35 1 -0.01 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.09 -0.11 36 1 0.00 0.01 0.01 0.01 -0.00 -0.06 -0.01 -0.04 0.11 37 1 -0.01 -0.00 0.00 0.03 -0.02 -0.05 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.05 -0.01 0.05 0.02 0.00 -0.04 39 1 0.00 -0.00 0.00 -0.05 0.00 -0.06 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.06 -0.00 -0.05 41 1 0.00 0.00 -0.00 -0.14 -0.04 0.02 0.04 0.02 -0.02 42 1 -0.01 0.02 -0.00 -0.14 0.28 -0.07 0.00 0.06 -0.05 43 1 -0.11 -0.06 0.14 0.00 0.00 -0.00 -0.02 -0.02 0.04 44 1 -0.01 0.01 0.00 -0.08 0.10 0.01 -0.03 0.02 0.02 45 1 0.42 0.10 0.03 -0.02 -0.00 -0.00 -0.20 -0.05 -0.02 46 1 -0.25 -0.11 0.33 0.01 0.00 -0.01 0.08 0.04 -0.12 47 1 0.17 0.09 -0.33 -0.01 -0.00 0.01 -0.14 -0.06 0.18 48 1 -0.50 -0.11 -0.08 0.02 0.00 0.00 0.18 0.04 0.03 100 101 102 A A A Frequencies -- 1349.9720 1367.1047 1387.5489 Red. masses -- 2.1066 1.7460 1.7717 Frc consts -- 2.2620 1.9226 2.0097 IR Inten -- 1.9276 12.6477 45.0624 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.00 0.06 -0.01 -0.02 -0.02 -0.03 0.08 6 7 -0.07 -0.00 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 -0.00 0.01 0.05 -0.06 -0.01 -0.06 0.08 -0.00 8 7 0.00 -0.03 0.03 -0.02 0.08 -0.04 0.01 -0.04 0.02 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.05 -0.02 0.03 -0.04 0.01 -0.01 -0.00 -0.03 -0.02 11 6 0.02 -0.04 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.01 0.00 -0.09 -0.05 0.02 -0.07 -0.06 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 16 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.15 0.01 0.10 0.01 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.09 -0.01 0.08 -0.06 22 6 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.11 -0.01 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.01 0.09 -0.09 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.02 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.09 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.10 0.33 0.11 0.09 -0.10 0.02 -0.11 -0.19 -0.21 33 1 -0.04 0.18 0.08 -0.21 0.69 0.32 -0.10 0.25 0.32 34 1 0.02 -0.11 -0.04 0.03 0.34 0.16 0.02 0.48 0.19 35 1 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.02 0.08 0.08 36 1 -0.01 -0.03 0.05 0.01 -0.00 -0.02 -0.03 0.04 0.00 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.05 0.03 0.05 38 1 0.02 0.00 -0.04 0.07 0.01 -0.13 0.24 0.03 -0.40 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.04 -0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.01 42 1 0.01 0.02 -0.04 -0.22 0.18 0.13 0.22 -0.21 -0.09 43 1 0.08 0.04 -0.13 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.01 0.02 0.10 -0.02 -0.11 -0.17 0.06 0.16 45 1 0.40 0.09 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.07 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.13 -0.40 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.39 -0.08 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.5991 1404.6030 1424.5564 Red. masses -- 1.3477 1.3461 1.4108 Frc consts -- 1.5509 1.5647 1.6868 IR Inten -- 14.2840 13.3188 162.4987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.03 -0.05 -0.03 5 7 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.03 0.01 0.02 6 7 0.03 0.01 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.02 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 0.01 0.04 0.02 -0.02 -0.02 0.11 0.01 11 6 0.07 -0.00 0.05 -0.09 0.00 -0.06 0.04 -0.02 0.00 12 6 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.04 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 -0.01 -0.07 -0.09 0.04 -0.05 -0.06 -0.01 -0.01 -0.01 15 6 -0.04 0.00 -0.03 0.04 -0.01 0.05 -0.02 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.03 17 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.04 0.01 0.01 21 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.03 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.40 0.10 -0.28 0.56 -0.10 0.42 -0.15 0.10 -0.09 33 1 0.01 0.02 -0.04 0.01 -0.05 -0.01 -0.03 0.01 0.15 34 1 -0.01 -0.18 -0.08 0.00 0.07 0.03 0.04 0.31 0.14 35 1 0.16 0.37 0.30 -0.02 0.35 0.11 0.08 0.03 0.08 36 1 -0.22 0.22 0.31 -0.15 0.22 0.27 -0.06 0.05 0.08 37 1 0.08 0.15 0.43 -0.09 0.06 0.39 0.07 0.04 0.04 38 1 0.07 0.01 -0.10 0.00 0.00 -0.01 -0.44 -0.07 0.72 39 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 -0.02 0.00 -0.03 0.04 -0.00 0.05 0.04 -0.01 0.07 41 1 0.03 0.01 -0.02 -0.05 -0.02 0.03 -0.09 -0.03 0.05 42 1 -0.06 0.06 0.02 0.03 -0.03 -0.01 0.03 -0.00 -0.03 43 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 44 1 0.04 -0.01 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.01 45 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 48 1 0.02 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1437.6814 1440.3753 1478.3078 Red. masses -- 3.0235 3.4724 2.0044 Frc consts -- 3.6820 4.2446 2.5808 IR Inten -- 16.3554 28.2880 38.1162 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 5 7 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.14 -0.11 -0.09 6 7 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.04 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.09 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 0.05 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.19 0.00 0.16 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.17 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.18 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.09 0.05 0.08 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.01 -0.04 0.04 -0.17 0.00 -0.00 0.01 24 6 0.08 0.01 0.09 0.01 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.03 -0.03 -0.01 26 6 0.18 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.17 -0.05 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.01 0.11 0.00 -0.00 0.01 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.16 0.12 -0.06 -0.00 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.05 0.03 -0.12 -0.05 0.48 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.67 -0.32 0.15 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.07 -0.01 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.07 37 1 0.01 0.00 -0.00 -0.01 -0.01 -0.06 0.00 -0.00 -0.03 38 1 -0.01 -0.00 0.02 0.19 0.03 -0.32 -0.09 -0.02 0.14 39 1 -0.00 0.00 -0.01 0.07 -0.04 0.23 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.14 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.45 -0.18 0.26 0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.06 -0.17 0.08 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.10 0.06 0.09 45 1 -0.48 -0.09 -0.17 -0.03 -0.01 -0.01 0.00 0.00 0.00 46 1 0.11 0.08 -0.36 0.01 0.00 -0.02 0.00 -0.00 0.00 47 1 0.08 0.07 -0.36 0.00 0.00 -0.02 0.00 0.00 -0.00 48 1 -0.45 -0.08 -0.17 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1485.7215 1486.6886 1492.7098 Red. masses -- 1.0826 1.4425 1.1807 Frc consts -- 1.4079 1.8785 1.5501 IR Inten -- 6.7872 14.9527 13.3460 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 5 7 0.02 -0.02 -0.01 -0.09 0.07 0.03 -0.03 0.02 0.01 6 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 7 7 -0.01 0.01 0.00 0.05 -0.05 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.02 12 6 -0.00 -0.00 0.01 -0.01 0.02 -0.06 0.00 0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 0.02 0.00 -0.02 0.01 -0.04 0.03 -0.02 15 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.00 -0.00 0.00 0.03 0.02 -0.05 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.01 0.04 -0.01 -0.05 0.01 -0.01 -0.01 22 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.04 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.01 -0.01 -0.01 -0.06 0.05 0.03 -0.01 0.01 0.01 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 27 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 28 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 29 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.04 0.04 0.09 0.01 -0.00 0.02 0.13 -0.05 0.07 33 1 -0.01 0.10 -0.10 0.02 -0.45 0.50 0.01 -0.09 0.07 34 1 -0.10 -0.03 -0.04 0.50 0.03 0.19 0.06 0.02 0.02 35 1 -0.02 -0.34 -0.16 -0.16 -0.03 -0.13 0.54 -0.27 0.29 36 1 -0.05 0.59 -0.17 0.04 0.20 -0.18 -0.19 -0.12 0.45 37 1 0.59 0.26 0.05 0.11 0.08 0.12 0.21 -0.01 -0.40 38 1 0.00 0.00 0.00 0.07 0.01 -0.13 0.05 0.01 -0.08 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.00 -0.02 0.01 -0.01 0.08 -0.05 -0.01 0.02 -0.01 43 1 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.06 0.02 -0.02 44 1 -0.03 0.02 0.03 0.14 -0.07 -0.12 0.03 -0.02 -0.03 45 1 0.02 0.00 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 46 1 0.02 0.01 -0.03 0.00 -0.00 0.00 0.05 0.02 -0.06 47 1 0.02 0.01 -0.02 0.00 -0.00 0.00 0.04 0.02 -0.05 48 1 0.02 0.01 -0.00 0.00 0.00 0.00 0.06 0.02 -0.01 112 113 114 A A A Frequencies -- 1496.0080 1512.6266 1536.6591 Red. masses -- 2.9080 2.9890 3.5081 Frc consts -- 3.8345 4.0295 4.8806 IR Inten -- 2.2710 175.5582 123.2543 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.07 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.14 0.01 9 7 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 13 6 0.00 -0.00 0.00 0.17 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.11 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.09 -0.05 0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.11 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.13 -0.08 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.10 0.01 -0.14 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.10 -0.05 0.09 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.07 0.06 -0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.18 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.18 0.16 0.09 26 6 0.05 0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.07 0.03 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.10 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 33 1 0.01 -0.03 0.01 -0.01 0.04 0.02 -0.02 0.20 -0.14 34 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.22 0.13 -0.05 35 1 0.30 -0.21 0.13 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.13 0.10 0.23 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.26 0.06 -0.19 -0.01 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.02 -0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.48 0.03 0.37 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.26 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.47 0.13 -0.06 0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.37 -0.43 -0.09 43 1 -0.29 -0.08 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.40 -0.21 -0.33 45 1 -0.19 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.23 -0.10 0.31 -0.00 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.19 -0.08 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.29 -0.08 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1543.0347 1549.8761 1589.9486 Red. masses -- 7.3796 3.1771 6.7050 Frc consts -- 10.3523 4.4965 9.9865 IR Inten -- 33.9905 49.3890 0.2847 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.33 -0.11 0.17 -0.01 -0.00 0.00 -0.07 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.06 0.01 -0.01 0.10 0.03 -0.04 16 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.03 0.04 -0.15 -0.14 -0.06 0.15 0.00 0.03 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.05 -0.04 0.12 0.04 0.03 -0.11 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.03 -0.00 -0.05 0.18 0.06 -0.08 0.14 -0.02 0.35 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.02 -0.05 -0.15 -0.01 -0.17 27 6 -0.00 -0.01 0.07 -0.01 -0.02 0.09 0.00 0.04 -0.24 28 6 -0.02 0.00 -0.06 -0.05 -0.03 0.13 -0.03 -0.04 0.25 29 6 -0.08 -0.01 -0.06 -0.13 -0.03 -0.03 0.16 0.02 0.15 30 6 0.07 0.00 0.11 0.13 0.04 -0.08 -0.12 0.01 -0.29 31 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.45 0.02 -0.28 -0.03 -0.00 -0.02 -0.10 0.00 -0.06 33 1 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.02 0.02 -0.01 0.01 0.02 37 1 0.12 0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.03 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.08 0.01 0.04 -0.19 -0.06 0.05 0.04 -0.01 0.06 44 1 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.18 -0.05 -0.00 0.49 0.13 0.00 0.28 0.09 -0.14 46 1 0.11 0.04 -0.09 0.25 0.10 -0.25 -0.28 -0.09 0.13 47 1 -0.06 -0.01 -0.02 0.28 0.11 -0.31 0.32 0.10 -0.21 48 1 0.16 0.04 -0.04 0.41 0.09 0.03 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.0983 1641.0895 1647.2504 Red. masses -- 8.1687 5.6443 7.5659 Frc consts -- 12.7417 8.9562 12.0957 IR Inten -- 92.1399 208.3889 148.4425 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.02 0.10 -0.33 0.00 0.00 -0.00 -0.23 -0.06 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.00 -0.00 0.00 0.38 0.10 -0.03 17 6 0.13 -0.04 0.26 -0.00 -0.00 -0.00 0.29 0.03 0.13 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.09 0.06 -0.30 0.00 0.00 0.00 -0.30 -0.04 -0.13 20 6 0.10 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.10 0.05 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.14 0.45 -0.00 -0.00 0.00 0.20 0.06 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.29 0.08 -0.04 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.08 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.08 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.03 -0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 39 1 -0.35 -0.05 -0.16 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.31 0.07 0.02 -0.00 0.00 -0.00 0.17 -0.04 0.32 41 1 -0.24 -0.01 -0.17 -0.00 -0.00 0.00 0.32 0.12 -0.15 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.38 -0.08 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.08 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.13 0.08 -0.34 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.07 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2313.1846 3047.4245 3086.1042 Red. masses -- 12.6811 1.0356 1.0835 Frc consts -- 39.9786 5.6663 6.0797 IR Inten -- 360.6549 33.1370 4.1248 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.04 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.71 0.22 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.56 -0.42 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 -0.03 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.32 0.09 0.06 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.26 0.57 -0.20 -0.03 0.05 -0.02 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3088.8916 3110.3448 3136.7505 Red. masses -- 1.0637 1.1023 1.1016 Frc consts -- 5.9796 6.2828 6.3860 IR Inten -- 23.8116 39.1355 18.6356 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.09 -0.07 0.10 -0.03 -0.02 0.04 -0.09 -0.06 0.11 33 1 0.86 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.36 -0.00 -0.00 0.00 0.00 0.00 -0.01 35 1 0.02 0.01 -0.02 -0.07 -0.03 0.06 -0.51 -0.34 0.63 36 1 -0.00 -0.00 0.00 0.64 0.12 0.26 -0.34 -0.05 -0.15 37 1 -0.01 0.01 -0.00 0.26 -0.62 0.20 0.11 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3158.1979 3190.6497 3194.2439 Red. masses -- 1.1030 1.0884 1.0905 Frc consts -- 6.4817 6.5285 6.5553 IR Inten -- 0.9572 6.9257 3.9682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 -0.00 0.00 0.00 0.04 0.01 0.03 -0.01 -0.00 -0.01 29 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.34 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.05 -0.11 0.73 0.01 0.01 -0.08 46 1 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 -0.25 -0.03 -0.19 47 1 0.00 0.00 0.00 -0.52 -0.07 -0.39 0.09 0.01 0.06 48 1 -0.00 -0.00 0.00 -0.01 -0.02 0.12 -0.07 -0.15 0.92 130 131 132 A A A Frequencies -- 3203.4235 3204.7022 3215.2227 Red. masses -- 1.0901 1.0954 1.0934 Frc consts -- 6.5907 6.6283 6.6597 IR Inten -- 0.9001 7.8071 0.9364 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.01 0.01 -0.06 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 28 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.28 0.15 -0.32 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.30 -0.15 0.82 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.05 -0.10 0.65 0.00 0.01 -0.04 46 1 0.00 0.00 0.00 0.06 0.01 0.04 0.75 0.10 0.56 47 1 0.00 0.00 0.00 0.59 0.08 0.44 -0.04 -0.01 -0.03 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.31 133 134 135 A A A Frequencies -- 3216.5102 3217.5480 3251.7318 Red. masses -- 1.0935 1.0936 1.0972 Frc consts -- 6.6659 6.6703 6.8356 IR Inten -- 2.6475 2.8232 1.6783 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.02 0.01 -0.03 0.04 0.02 -0.05 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.05 0.03 -0.05 -0.03 -0.02 0.03 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.01 0.01 -0.03 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 39 1 -0.27 -0.14 0.31 -0.49 -0.26 0.55 -0.00 -0.00 0.00 40 1 -0.53 -0.29 0.61 0.31 0.17 -0.36 -0.00 -0.00 0.00 41 1 0.09 -0.04 0.24 0.13 -0.06 0.34 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 0.09 -0.21 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.71 -0.65 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3256.4122 3260.1110 3592.7766 Red. masses -- 1.0951 1.1014 1.0678 Frc consts -- 6.8419 6.8973 8.1212 IR Inten -- 4.7464 3.6029 537.5801 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.08 -0.00 0.00 0.00 22 6 -0.05 0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.98 -0.07 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.37 -0.35 0.82 -0.00 0.00 0.00 43 1 0.63 -0.06 0.77 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.18 -0.17 0.00 0.00 -0.00 45 1 -0.00 -0.01 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6682.92866******************** X 0.99974 0.01869 -0.01274 Y -0.01460 0.96344 0.26752 Z 0.01727 -0.26726 0.96347 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01296 0.00295 0.00282 Rotational constants (GHZ): 0.27005 0.06142 0.05872 Zero-point vibrational energy 934206.5 (Joules/Mol) 223.28072 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.36 27.43 34.36 52.33 60.26 (Kelvin) 70.67 82.10 97.05 103.11 134.11 172.33 199.49 209.20 228.37 262.70 283.08 308.11 321.89 339.20 342.00 398.45 405.75 408.11 429.65 453.18 482.11 508.32 551.28 568.45 585.57 587.71 636.72 673.39 692.72 743.11 757.85 772.59 812.39 820.01 831.07 834.72 872.81 880.91 895.42 920.17 946.83 950.38 982.28 991.82 1013.19 1053.75 1058.22 1068.55 1091.38 1108.59 1113.81 1118.79 1202.55 1218.06 1228.48 1248.85 1248.90 1267.39 1298.07 1300.29 1319.47 1384.09 1388.93 1402.52 1412.33 1417.29 1438.61 1449.64 1469.14 1481.28 1484.20 1518.90 1533.08 1578.11 1592.58 1610.93 1639.39 1650.59 1668.31 1673.76 1708.09 1725.01 1754.53 1762.95 1777.32 1784.41 1796.97 1833.90 1866.80 1885.37 1903.97 1907.18 1912.14 1935.98 1942.31 1966.96 1996.37 2010.83 2020.91 2049.62 2068.50 2072.38 2126.96 2137.62 2139.01 2147.68 2152.42 2176.33 2210.91 2220.08 2229.93 2287.58 2341.03 2361.16 2370.03 3328.16 4384.56 4440.22 4444.23 4475.09 4513.08 4543.94 4590.63 4595.80 4609.01 4610.85 4625.99 4627.84 4629.33 4678.52 4685.25 4690.57 5169.20 Zero-point correction= 0.355820 (Hartree/Particle) Thermal correction to Energy= 0.382420 Thermal correction to Enthalpy= 0.383365 Thermal correction to Gibbs Free Energy= 0.295402 Sum of electronic and zero-point Energies= -1795.469510 Sum of electronic and thermal Energies= -1795.442910 Sum of electronic and thermal Enthalpies= -1795.441966 Sum of electronic and thermal Free Energies= -1795.529929 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.972 102.184 185.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.043 Vibrational 238.195 96.223 103.975 Vibration 1 0.593 1.987 7.421 Vibration 2 0.593 1.986 6.729 Vibration 3 0.593 1.985 6.282 Vibration 4 0.594 1.982 5.448 Vibration 5 0.595 1.980 5.168 Vibration 6 0.595 1.978 4.853 Vibration 7 0.596 1.975 4.556 Vibration 8 0.598 1.970 4.226 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.954 3.592 Vibration 11 0.609 1.933 3.104 Vibration 12 0.614 1.915 2.822 Vibration 13 0.617 1.908 2.732 Vibration 14 0.621 1.893 2.565 Vibration 15 0.630 1.863 2.302 Vibration 16 0.636 1.844 2.163 Vibration 17 0.644 1.819 2.008 Vibration 18 0.649 1.805 1.929 Vibration 19 0.655 1.786 1.835 Vibration 20 0.656 1.783 1.820 Vibration 21 0.678 1.716 1.553 Vibration 22 0.681 1.707 1.521 Vibration 23 0.682 1.704 1.512 Vibration 24 0.692 1.676 1.425 Vibration 25 0.702 1.645 1.336 Vibration 26 0.716 1.605 1.235 Vibration 27 0.729 1.568 1.151 Vibration 28 0.752 1.506 1.027 Vibration 29 0.762 1.481 0.981 Vibration 30 0.772 1.455 0.937 Vibration 31 0.773 1.452 0.932 Vibration 32 0.802 1.377 0.819 Vibration 33 0.825 1.321 0.743 Vibration 34 0.838 1.291 0.706 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.572 Vibration 38 0.920 1.108 0.515 Vibration 39 0.926 1.096 0.504 Vibration 40 0.934 1.080 0.490 Vibration 41 0.937 1.074 0.485 Vibration 42 0.965 1.018 0.438 Vibration 43 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.133276-135 -135.875249 -312.864323 Total V=0 0.617537D+28 27.790663 63.990366 Vib (Bot) 0.133417-151 -151.874789 -349.704625 Vib (Bot) 1 0.153954D+02 1.187391 2.734069 Vib (Bot) 2 0.108665D+02 1.036091 2.385687 Vib (Bot) 3 0.867242D+01 0.938140 2.160148 Vib (Bot) 4 0.569064D+01 0.755161 1.738823 Vib (Bot) 5 0.493914D+01 0.693651 1.597191 Vib (Bot) 6 0.420903D+01 0.624182 1.437233 Vib (Bot) 7 0.362020D+01 0.558733 1.286530 Vib (Bot) 8 0.305864D+01 0.485528 1.117971 Vib (Bot) 9 0.287721D+01 0.458972 1.056822 Vib (Bot) 10 0.220457D+01 0.343325 0.790535 Vib (Bot) 11 0.170626D+01 0.232045 0.534303 Vib (Bot) 12 0.146704D+01 0.166443 0.383249 Vib (Bot) 13 0.139639D+01 0.145006 0.333890 Vib (Bot) 14 0.127416D+01 0.105223 0.242286 Vib (Bot) 15 0.109906D+01 0.041022 0.094457 Vib (Bot) 16 0.101467D+01 0.006326 0.014566 Vib (Bot) 17 0.925921D+00 -0.033426 -0.076967 Vib (Bot) 18 0.882735D+00 -0.054170 -0.124731 Vib (Bot) 19 0.833315D+00 -0.079191 -0.182343 Vib (Bot) 20 0.825771D+00 -0.083140 -0.191437 Vib (Bot) 21 0.695370D+00 -0.157784 -0.363311 Vib (Bot) 22 0.681028D+00 -0.166835 -0.384151 Vib (Bot) 23 0.676502D+00 -0.169731 -0.390820 Vib (Bot) 24 0.637345D+00 -0.195626 -0.450445 Vib (Bot) 25 0.598589D+00 -0.222872 -0.513181 Vib (Bot) 26 0.555861D+00 -0.255034 -0.587237 Vib (Bot) 27 0.521100D+00 -0.283079 -0.651813 Vib (Bot) 28 0.470832D+00 -0.327134 -0.753253 Vib (Bot) 29 0.452739D+00 -0.344152 -0.792440 Vib (Bot) 30 0.435679D+00 -0.360834 -0.830851 Vib (Bot) 31 0.433621D+00 -0.362890 -0.835585 Vib (Bot) 32 0.389836D+00 -0.409118 -0.942029 Vib (Bot) 33 0.360986D+00 -0.442510 -1.018917 Vib (Bot) 34 0.346936D+00 -0.459751 -1.058616 Vib (Bot) 35 0.313526D+00 -0.503726 -1.159872 Vib (Bot) 36 0.304547D+00 -0.516346 -1.188930 Vib (Bot) 37 0.295890D+00 -0.528869 -1.217766 Vib (Bot) 38 0.274015D+00 -0.562226 -1.294573 Vib (Bot) 39 0.270058D+00 -0.568543 -1.309120 Vib (Bot) 40 0.264437D+00 -0.577678 -1.330152 Vib (Bot) 41 0.262614D+00 -0.580682 -1.337070 Vib (Bot) 42 0.244462D+00 -0.611788 -1.408694 Vib (Bot) 43 0.240799D+00 -0.618345 -1.423791 Vib (V=0) 0.618191D+12 11.791123 27.150064 Vib (V=0) 1 0.159035D+02 1.201493 2.766540 Vib (V=0) 2 0.113780D+02 1.056067 2.431684 Vib (V=0) 3 0.918682D+01 0.963165 2.217770 Vib (V=0) 4 0.621256D+01 0.793271 1.826574 Vib (V=0) 5 0.546438D+01 0.737541 1.698252 Vib (V=0) 6 0.473863D+01 0.675653 1.555748 Vib (V=0) 7 0.415457D+01 0.618526 1.424209 Vib (V=0) 8 0.359924D+01 0.556211 1.280723 Vib (V=0) 9 0.342033D+01 0.534068 1.229738 Vib (V=0) 10 0.276056D+01 0.440998 1.015435 Vib (V=0) 11 0.227801D+01 0.357555 0.823302 Vib (V=0) 12 0.204991D+01 0.311735 0.717795 Vib (V=0) 13 0.198321D+01 0.297368 0.684715 Vib (V=0) 14 0.186875D+01 0.271551 0.625270 Vib (V=0) 15 0.170745D+01 0.232348 0.535001 Vib (V=0) 16 0.163118D+01 0.212501 0.489302 Vib (V=0) 17 0.155230D+01 0.190975 0.439736 Vib (V=0) 18 0.151451D+01 0.180271 0.415089 Vib (V=0) 19 0.147181D+01 0.167852 0.386493 Vib (V=0) 20 0.146535D+01 0.165941 0.382093 Vib (V=0) 21 0.135647D+01 0.132410 0.304885 Vib (V=0) 22 0.134487D+01 0.128679 0.296295 Vib (V=0) 23 0.134122D+01 0.127501 0.293581 Vib (V=0) 24 0.131007D+01 0.117293 0.270078 Vib (V=0) 25 0.127994D+01 0.107190 0.246814 Vib (V=0) 26 0.124765D+01 0.096093 0.221262 Vib (V=0) 27 0.122218D+01 0.087136 0.200637 Vib (V=0) 28 0.118679D+01 0.074375 0.171254 Vib (V=0) 29 0.117452D+01 0.069859 0.160857 Vib (V=0) 30 0.116319D+01 0.065649 0.151163 Vib (V=0) 31 0.116184D+01 0.065145 0.150002 Vib (V=0) 32 0.113401D+01 0.054618 0.125762 Vib (V=0) 33 0.111669D+01 0.047934 0.110372 Vib (V=0) 34 0.110858D+01 0.044765 0.103076 Vib (V=0) 35 0.109017D+01 0.037494 0.086332 Vib (V=0) 36 0.108545D+01 0.035609 0.081992 Vib (V=0) 37 0.108099D+01 0.033822 0.077879 Vib (V=0) 38 0.107016D+01 0.029449 0.067810 Vib (V=0) 39 0.106827D+01 0.028681 0.066041 Vib (V=0) 40 0.106562D+01 0.027603 0.063558 Vib (V=0) 41 0.106477D+01 0.027256 0.062760 Vib (V=0) 42 0.105656D+01 0.023895 0.055021 Vib (V=0) 43 0.105496D+01 0.023237 0.053506 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.278097D+08 7.444197 17.140896 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006135 -0.000009063 -0.000002560 2 9 -0.000000333 0.000000602 -0.000002661 3 9 0.000001675 -0.000000177 0.000002541 4 8 0.000007638 -0.000005200 0.000001831 5 7 0.000013410 0.000010766 -0.000014236 6 7 -0.000002110 -0.000006638 -0.000005931 7 7 0.000004730 0.000001021 0.000000926 8 7 0.000006527 0.000008809 0.000007588 9 7 -0.000000376 -0.000001211 0.000000623 10 6 -0.000008742 0.000002626 -0.000011378 11 6 0.000004726 -0.000012275 -0.000000927 12 6 0.000000484 0.000000793 0.000010982 13 6 0.000007179 0.000002655 -0.000001519 14 6 0.000000449 0.000005827 0.000000401 15 6 -0.000009007 0.000006181 0.000009876 16 6 -0.000008480 -0.000004373 0.000009432 17 6 0.000004091 -0.000001724 0.000006102 18 6 0.000004222 -0.000000321 0.000001737 19 6 0.000010291 0.000000126 0.000005745 20 6 -0.000002808 -0.000000301 0.000000827 21 6 -0.000017463 -0.000006571 0.000000885 22 6 0.000002260 0.000009789 -0.000008153 23 6 -0.000005620 0.000001635 -0.000006240 24 6 -0.000005344 0.000000207 -0.000000761 25 6 -0.000009325 -0.000007675 0.000001679 26 6 -0.000000166 0.000003097 -0.000003461 27 6 0.000003351 0.000000780 0.000000514 28 6 -0.000002259 -0.000000183 0.000001001 29 6 0.000001104 -0.000001366 0.000001084 30 6 -0.000003149 -0.000002123 -0.000003457 31 6 0.000002407 0.000005097 -0.000006069 32 1 0.000002251 0.000000927 -0.000000394 33 1 0.000000402 -0.000001244 -0.000000073 34 1 -0.000002959 0.000003178 -0.000000054 35 1 -0.000000825 -0.000000439 0.000002042 36 1 -0.000001702 -0.000000312 -0.000000811 37 1 -0.000000344 -0.000001875 -0.000001017 38 1 -0.000002118 0.000007206 -0.000001457 39 1 -0.000003169 0.000000155 -0.000001823 40 1 -0.000002225 -0.000000018 -0.000000192 41 1 -0.000000567 0.000000533 0.000000504 42 1 0.000002129 -0.000000664 0.000003152 43 1 -0.000005688 -0.000002001 0.000003508 44 1 0.000001018 -0.000000007 0.000001010 45 1 0.000005103 -0.000004351 0.000002505 46 1 0.000003047 -0.000002327 -0.000000480 47 1 0.000000162 -0.000000931 -0.000001480 48 1 -0.000000013 0.000001359 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017463 RMS 0.000004864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015385 RMS 0.000003084 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00104 0.00236 0.00315 0.00384 0.00519 Eigenvalues --- 0.00592 0.00883 0.00993 0.01454 0.01478 Eigenvalues --- 0.01510 0.01653 0.01663 0.01732 0.01784 Eigenvalues --- 0.01815 0.01947 0.02152 0.02284 0.02314 Eigenvalues --- 0.02341 0.02360 0.02419 0.02470 0.02483 Eigenvalues --- 0.02616 0.02757 0.02868 0.02871 0.03349 Eigenvalues --- 0.03655 0.03706 0.03815 0.04171 0.04343 Eigenvalues --- 0.04479 0.04548 0.04736 0.04901 0.05202 Eigenvalues --- 0.05381 0.05784 0.06173 0.06621 0.07242 Eigenvalues --- 0.07482 0.08180 0.08237 0.08461 0.09513 Eigenvalues --- 0.10052 0.10681 0.10979 0.11188 0.11599 Eigenvalues --- 0.11746 0.11832 0.11922 0.11992 0.12354 Eigenvalues --- 0.12691 0.13457 0.14255 0.14673 0.15779 Eigenvalues --- 0.16250 0.17134 0.17256 0.17636 0.17874 Eigenvalues --- 0.18084 0.18274 0.18804 0.19191 0.19360 Eigenvalues --- 0.19500 0.19775 0.20353 0.20558 0.20726 Eigenvalues --- 0.21865 0.22374 0.22743 0.23019 0.24003 Eigenvalues --- 0.25181 0.25991 0.26079 0.26470 0.27764 Eigenvalues --- 0.28160 0.29059 0.29235 0.30680 0.31305 Eigenvalues --- 0.32915 0.33568 0.33645 0.33865 0.34088 Eigenvalues --- 0.34215 0.34815 0.34840 0.35185 0.35577 Eigenvalues --- 0.35860 0.35948 0.36171 0.36328 0.36344 Eigenvalues --- 0.36580 0.36916 0.36958 0.36977 0.37221 Eigenvalues --- 0.37246 0.37558 0.38313 0.40348 0.41374 Eigenvalues --- 0.41506 0.42269 0.42686 0.43739 0.44993 Eigenvalues --- 0.45056 0.45827 0.46169 0.46857 0.47442 Eigenvalues --- 0.48063 0.48608 0.50576 0.51563 0.51792 Eigenvalues --- 0.55678 0.59304 1.20849 Angle between quadratic step and forces= 73.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034511 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33027 -0.00000 0.00000 -0.00002 -0.00002 3.33024 R2 3.25320 -0.00000 0.00000 -0.00001 -0.00001 3.25319 R3 2.57898 -0.00000 0.00000 -0.00001 -0.00001 2.57897 R4 2.56450 -0.00000 0.00000 -0.00001 -0.00001 2.56449 R5 2.68180 0.00000 0.00000 0.00000 0.00000 2.68180 R6 1.84161 0.00001 0.00000 0.00001 0.00001 1.84163 R7 2.57237 -0.00000 0.00000 -0.00002 -0.00002 2.57235 R8 2.75864 0.00001 0.00000 0.00002 0.00002 2.75866 R9 2.54195 0.00001 0.00000 0.00002 0.00002 2.54197 R10 2.45199 0.00001 0.00000 0.00001 0.00001 2.45200 R11 2.61383 0.00001 0.00000 0.00002 0.00002 2.61385 R12 2.50174 0.00000 0.00000 0.00001 0.00001 2.50175 R13 2.50648 -0.00000 0.00000 0.00000 0.00000 2.50648 R14 2.56645 0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.18650 -0.00000 0.00000 -0.00000 -0.00000 2.18650 R16 2.97133 0.00001 0.00000 0.00006 0.00006 2.97139 R17 2.93628 0.00001 0.00000 0.00003 0.00003 2.93631 R18 2.91750 -0.00000 0.00000 -0.00002 -0.00002 2.91748 R19 2.90861 -0.00000 0.00000 -0.00002 -0.00002 2.90859 R20 2.85807 -0.00000 0.00000 -0.00001 -0.00001 2.85806 R21 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06204 R22 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R23 2.05524 -0.00000 0.00000 -0.00000 -0.00000 2.05524 R24 2.63743 0.00001 0.00000 0.00003 0.00003 2.63746 R25 2.64402 -0.00000 0.00000 -0.00001 -0.00001 2.64401 R26 2.05829 -0.00000 0.00000 -0.00001 -0.00001 2.05828 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 0.00000 0.00000 0.00001 0.00001 2.06344 R29 2.61748 -0.00000 0.00000 -0.00002 -0.00002 2.61746 R30 2.63248 0.00000 0.00000 0.00001 0.00001 2.63250 R31 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R32 2.59433 -0.00000 0.00000 -0.00001 -0.00001 2.59433 R33 2.78559 0.00000 0.00000 0.00000 0.00000 2.78559 R34 2.61658 0.00000 0.00000 0.00002 0.00002 2.61660 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61484 -0.00000 0.00000 -0.00001 -0.00001 2.61483 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03883 0.00000 0.00000 0.00000 0.00000 2.03884 R39 2.03741 -0.00000 0.00000 -0.00000 -0.00000 2.03741 R40 2.65633 0.00000 0.00000 0.00001 0.00001 2.65635 R41 2.65461 0.00000 0.00000 -0.00000 -0.00000 2.65461 R42 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R43 2.61839 -0.00000 0.00000 -0.00000 -0.00000 2.61839 R44 2.04566 0.00000 0.00000 0.00001 0.00001 2.04567 R45 2.62139 -0.00000 0.00000 0.00000 0.00000 2.62139 R46 2.04360 -0.00000 0.00000 -0.00001 -0.00001 2.04359 R47 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R48 2.04602 -0.00000 0.00000 -0.00000 -0.00000 2.04602 R49 2.65095 -0.00000 0.00000 -0.00001 -0.00001 2.65094 R50 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R51 2.69844 0.00000 0.00000 0.00001 0.00001 2.69845 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.88856 0.00000 0.00000 0.00001 0.00001 1.88857 A3 2.10580 0.00001 0.00000 0.00008 0.00008 2.10588 A4 1.90585 0.00000 0.00000 0.00001 0.00001 1.90587 A5 2.27152 -0.00002 0.00000 -0.00009 -0.00009 2.27143 A6 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A7 1.79801 -0.00000 0.00000 -0.00001 -0.00001 1.79800 A8 1.79874 -0.00000 0.00000 -0.00001 -0.00001 1.79874 A9 1.87123 -0.00000 0.00000 -0.00001 -0.00001 1.87122 A10 1.90227 -0.00000 0.00000 -0.00002 -0.00002 1.90225 A11 1.92502 0.00001 0.00000 0.00005 0.00005 1.92507 A12 1.92171 0.00001 0.00000 0.00004 0.00004 1.92175 A13 1.90893 -0.00001 0.00000 -0.00004 -0.00004 1.90888 A14 1.93369 -0.00000 0.00000 -0.00001 -0.00001 1.93368 A15 1.95004 -0.00001 0.00000 -0.00003 -0.00003 1.95001 A16 1.98261 0.00001 0.00000 0.00001 0.00001 1.98262 A17 1.85323 0.00000 0.00000 -0.00001 -0.00001 1.85322 A18 1.92244 0.00000 0.00000 0.00002 0.00002 1.92246 A19 1.88741 0.00000 0.00000 0.00002 0.00002 1.88743 A20 1.86227 -0.00000 0.00000 -0.00001 -0.00001 1.86226 A21 1.96101 0.00000 0.00000 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0.00000 -0.00010 -0.00010 1.12182 D48 -3.10467 -0.00000 0.00000 0.00002 0.00002 -3.10464 D49 0.04632 0.00000 0.00000 0.00006 0.00006 0.04638 D50 1.12465 0.00000 0.00000 0.00003 0.00003 1.12468 D51 -2.00755 0.00000 0.00000 0.00007 0.00007 -2.00748 D52 -0.99686 -0.00000 0.00000 0.00002 0.00002 -0.99684 D53 2.15413 -0.00000 0.00000 0.00006 0.00006 2.15419 D54 1.12833 0.00000 0.00000 0.00015 0.00015 1.12847 D55 -0.98118 0.00000 0.00000 0.00014 0.00014 -0.98104 D56 -3.06294 0.00000 0.00000 0.00014 0.00014 -3.06280 D57 -1.09249 -0.00000 0.00000 0.00014 0.00014 -1.09235 D58 3.08119 -0.00000 0.00000 0.00014 0.00014 3.08133 D59 0.99943 -0.00000 0.00000 0.00014 0.00014 0.99957 D60 -3.12146 0.00000 0.00000 0.00013 0.00013 -3.12133 D61 1.05222 0.00000 0.00000 0.00013 0.00013 1.05235 D62 -1.02954 0.00000 0.00000 0.00013 0.00013 -1.02941 D63 1.92070 0.00000 0.00000 -0.00002 -0.00002 1.92068 D64 -1.26193 0.00000 0.00000 -0.00011 -0.00011 -1.26204 D65 -2.15990 0.00000 0.00000 -0.00004 -0.00004 -2.15994 D66 0.94065 -0.00000 0.00000 -0.00012 -0.00012 0.94053 D67 -0.11524 0.00000 0.00000 -0.00001 -0.00001 -0.11525 D68 2.98531 -0.00000 0.00000 -0.00010 -0.00010 2.98521 D69 0.00631 0.00000 0.00000 0.00003 0.00003 0.00633 D70 -3.13566 0.00000 0.00000 0.00003 0.00003 -3.13563 D71 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D72 -0.00303 -0.00000 0.00000 -0.00001 -0.00001 -0.00304 D73 3.13577 -0.00000 0.00000 -0.00003 -0.00003 3.13574 D74 0.00322 -0.00000 0.00000 -0.00003 -0.00003 0.00319 D75 0.00290 0.00000 0.00000 0.00001 0.00001 0.00291 D76 -3.12965 0.00000 0.00000 0.00001 0.00001 -3.12964 D77 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14059 D78 0.00147 0.00000 0.00000 0.00001 0.00001 0.00148 D79 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D80 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D81 -0.00118 -0.00000 0.00000 -0.00001 -0.00001 -0.00119 D82 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D83 3.13128 -0.00000 0.00000 -0.00000 -0.00000 3.13127 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00240 0.00000 0.00000 0.00008 0.00008 -0.00232 D86 3.12519 0.00000 0.00000 0.00007 0.00007 3.12526 D87 -3.13439 0.00000 0.00000 0.00001 0.00001 -3.13437 D88 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D89 3.05311 -0.00000 0.00000 0.00053 0.00053 3.05364 D90 -0.08934 -0.00000 0.00000 0.00054 0.00054 -0.08880 D91 -0.09853 0.00000 0.00000 0.00061 0.00061 -0.09791 D92 3.04221 0.00000 0.00000 0.00061 0.00061 3.04283 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00059 0.00000 0.00000 0.00001 0.00001 0.00059 D95 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00031 D96 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D97 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D98 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00267 D100 3.13850 -0.00000 0.00000 -0.00001 -0.00001 3.13850 D101 3.13535 0.00000 0.00000 0.00013 0.00013 3.13548 D102 -0.01195 0.00000 0.00000 0.00023 0.00023 -0.01172 D103 -0.00541 0.00000 0.00000 0.00013 0.00013 -0.00528 D104 3.13048 0.00000 0.00000 0.00023 0.00023 3.13071 D105 -3.13565 -0.00000 0.00000 -0.00013 -0.00013 -3.13578 D106 0.00406 -0.00000 0.00000 -0.00014 -0.00014 0.00392 D107 0.00512 -0.00000 0.00000 -0.00013 -0.00013 0.00499 D108 -3.13836 -0.00000 0.00000 -0.00014 -0.00014 -3.13850 D109 0.00219 -0.00000 0.00000 -0.00003 -0.00003 0.00216 D110 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D111 -3.13380 -0.00000 0.00000 -0.00013 -0.00013 -3.13393 D112 0.00479 -0.00000 0.00000 -0.00010 -0.00010 0.00469 D113 -0.00162 0.00000 0.00000 0.00003 0.00003 -0.00159 D114 3.13941 0.00000 0.00000 0.00006 0.00006 3.13947 D115 -3.14131 0.00000 0.00000 0.00004 0.00004 -3.14128 D116 -0.00028 0.00000 0.00000 0.00007 0.00007 -0.00021 D117 0.00143 -0.00000 0.00000 -0.00007 -0.00007 0.00135 D118 3.14127 -0.00000 0.00000 -0.00008 -0.00008 3.14120 D119 -3.13717 -0.00000 0.00000 -0.00010 -0.00010 -3.13727 D120 0.00268 -0.00000 0.00000 -0.00011 -0.00011 0.00257 D121 -0.00171 0.00000 0.00000 0.00007 0.00007 -0.00163 D122 -3.14155 0.00000 0.00000 0.00008 0.00008 -3.14148 D123 3.14044 0.00000 0.00000 0.00004 0.00004 3.14049 D124 0.00060 0.00000 0.00000 0.00004 0.00004 0.00064 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002583 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.070691D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7623 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7215 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3647 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3571 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4191 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3612 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4598 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3452 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2975 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3832 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3239 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3264 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.157 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5392 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5124 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4741 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4028 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0828 -DE/DX = 0.0 ! ! R51 R(30,31) 1.428 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3361 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2073 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6583 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1981 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1433 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6086 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0176 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0601 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.213 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9906 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.2982 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.108 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.371 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7917 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7276 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.596 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1817 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1488 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1418 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6996 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3574 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0745 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2306 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7075 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4404 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9263 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2583 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8514 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8882 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8464 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7227 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6492 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8148 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5726 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1655 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2725 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3785 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3123 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4647 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4647 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0706 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3881 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3098 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3001 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3788 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3437 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2753 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0435 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0605 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.896 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2451 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3852 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3695 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3412 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0161 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6419 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.3989 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4099 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1865 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3443 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2915 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3642 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5445 -DE/DX = 0.0 ! ! A64 A(18,24,27) 120.0016 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4539 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3817 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8724 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7455 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0372 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4218 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5403 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0216 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.135 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8433 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9067 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1318 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9612 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9089 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1525 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9386 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.671 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1265 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2025 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9853 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0133 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.6024 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5354 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2436 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.522 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.1542 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.9947 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.8455 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9913 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1914 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6554 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.2811 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5673 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.5703 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4932 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.207 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0168 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7125 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7776 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0819 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.7853 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.5723 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.6031 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.9021 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3441 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8357 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2119 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.8939 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3561 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8276 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9615 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.3979 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.649 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3993 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.0398 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9132 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.6348 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0057 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0527 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.4432 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.125 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1836 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2171 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.2147 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8439 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0974 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6656 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2758 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.883 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6574 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4395 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0201 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1145 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4259 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6566 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2094 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.4854 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.587 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.547 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.271 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.839 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2949 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9811 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.047 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3095 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.7552 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8882 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6035 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.04 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3628 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6585 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8472 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1742 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6647 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1827 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.167 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.315 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9426 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.085 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0781 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8943 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0682 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9275 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4088 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4505 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1327 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.0644 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5864 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3894 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 174.9607 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -5.088 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -5.6101 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 174.3412 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.99 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.034 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0179 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9938 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9861 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0382 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1531 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8226 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.6497 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.6716 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.3023 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.3764 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.6668 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2244 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.2859 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8228 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1237 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9534 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.5609 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.2687 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0914 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.8785 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9819 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.012 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0775 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9774 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.7525 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.1474 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0935 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9933 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9365 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.344387D+01 0.875345D+01 0.291984D+02 x -0.212386D+01 -0.539832D+01 -0.180069D+02 y -0.148412D+01 -0.377226D+01 -0.125829D+02 z 0.226867D+01 0.576638D+01 0.192346D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.436068D+03 0.646186D+02 0.718979D+02 aniso 0.261035D+03 0.386815D+02 0.430389D+02 xx 0.562832D+03 0.834031D+02 0.927984D+02 yx 0.503873D+02 0.746662D+01 0.830774D+01 yy 0.313478D+03 0.464526D+02 0.516855D+02 zx -0.471603D+02 -0.698844D+01 -0.777569D+01 zy -0.489160D+02 -0.724860D+01 -0.806515D+01 zz 0.431894D+03 0.640001D+02 0.712097D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.57233754 -1.09095896 3.68500157 9 -2.83751178 0.51815944 7.29019924 9 -11.57410862 -0.98984759 7.42654716 8 -2.94802016 -0.22599231 -0.80349529 7 -2.87614409 4.73726094 1.75125357 7 2.81593829 -2.00177064 -0.74682595 7 -3.92299189 5.00364858 -0.58332351 7 -5.20792509 8.15557734 1.97802502 7 10.55021674 -2.48409184 -12.91118298 6 -2.43818293 0.02577867 1.81732861 6 -0.57355434 -2.16359732 2.56470385 6 -1.17782565 2.63361659 2.29942104 6 -4.90256545 -0.23394951 3.35718840 6 -1.58454129 -4.76528627 1.74671213 6 2.08437833 -1.78741554 1.58365069 6 -5.00101810 0.01081600 5.98139018 6 -7.20046061 -0.76001574 2.15978778 6 5.38235174 -1.59891831 -1.03549061 6 -7.19070198 -0.22850771 7.39531819 6 -9.45693742 -1.01958958 3.49054041 6 -3.66875260 6.63572103 3.24428175 6 6.64050858 -1.08271489 1.17384001 6 -9.39889518 -0.74561205 6.09033659 6 6.51386506 -1.77044102 -3.57513051 6 -5.30889365 7.07294299 -0.34671089 6 9.06955480 -1.18411042 -4.00030806 6 5.03143658 -2.53636026 -5.63977181 6 10.11621584 -1.36555036 -6.39353899 6 6.05835922 -2.72435843 -8.04430766 6 8.61396868 -2.14106126 -8.43950570 6 9.68327236 -2.33042403 -10.90978648 1 -0.45437935 -2.13934607 4.62315961 1 0.47041642 2.80725944 1.07567920 1 -0.57899440 2.82837880 4.25582029 1 -1.70083975 -4.89415285 -0.30424016 1 -3.45729745 -5.10333072 2.54165582 1 -0.31966506 -6.24656428 2.42763270 1 -3.55024901 1.39727953 -1.43106946 1 -7.20548406 -0.98571737 0.12909119 1 -7.16169960 -0.01730953 9.42835790 1 -11.21711755 -1.42894805 2.53303436 1 -3.08622044 6.83809247 5.18761334 1 8.62427508 -0.72708728 1.47256022 1 -6.41105000 7.81382863 -1.89466720 1 10.26188918 -0.56894560 -2.45608652 1 3.06122991 -2.98697367 -5.33725906 1 12.08774724 -0.90571488 -6.68989836 1 4.89215093 -3.32115004 -9.61625860 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.344387D+01 0.875345D+01 0.291984D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.344387D+01 0.875345D+01 0.291984D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.436068D+03 0.646186D+02 0.718979D+02 aniso 0.261035D+03 0.386815D+02 0.430389D+02 xx 0.459023D+03 0.680202D+02 0.756826D+02 yx 0.204389D+01 0.302874D+00 0.336993D+00 yy 0.296605D+03 0.439523D+02 0.489035D+02 zx -0.700127D+02 -0.103748D+02 -0.115435D+02 zy 0.321189D+02 0.475953D+01 0.529569D+01 zz 0.552576D+03 0.818834D+02 0.911075D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7547086712,-1. 7406922191,2.5279672695\F,-3.5803354301,-1.178424192,1.7334989278\F,-7 .0601493458,-1.177442807,-1.4140335287\O,-0.9209544706,0.3269817164,-1 .2937130986\N,-2.1461867886,2.0706723473,0.7521752193\N,1.561910559,-1 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