Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96484.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= 96486. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 20-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=acetone) ----------------------------------------------------------------- 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=19,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.02173 SCF Done: E(RB3LYP) = -1795.82449826 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89728 -24.71167 -24.70819 -19.13509 -14.42225 Alpha occ. eigenvalues -- -14.36189 -14.32843 -14.32839 -14.32626 -10.28493 Alpha occ. eigenvalues -- -10.28120 -10.27308 -10.25731 -10.25514 -10.23930 Alpha occ. eigenvalues -- -10.23816 -10.22988 -10.22953 -10.22846 -10.21822 Alpha occ. eigenvalues -- -10.21528 -10.21158 -10.20817 -10.20627 -10.20554 Alpha occ. eigenvalues -- -10.20245 -10.20075 -10.19850 -10.19571 -10.19456 Alpha occ. eigenvalues -- -10.16871 -7.98342 -5.94600 -5.94239 -5.93980 Alpha occ. eigenvalues -- -1.24852 -1.24795 -1.10523 -1.05045 -0.98644 Alpha occ. eigenvalues -- -0.93091 -0.92926 -0.89317 -0.89021 -0.86683 Alpha occ. eigenvalues -- -0.83538 -0.81620 -0.81034 -0.78480 -0.77824 Alpha occ. eigenvalues -- -0.77570 -0.75762 -0.73952 -0.68511 -0.66925 Alpha occ. eigenvalues -- -0.65293 -0.65064 -0.65047 -0.63888 -0.62093 Alpha occ. eigenvalues -- -0.61482 -0.60033 -0.58278 -0.57218 -0.55967 Alpha occ. eigenvalues -- -0.55401 -0.54769 -0.53610 -0.52807 -0.51262 Alpha occ. eigenvalues -- -0.51029 -0.49940 -0.49212 -0.48834 -0.48482 Alpha occ. eigenvalues -- -0.47765 -0.47047 -0.46450 -0.46079 -0.45354 Alpha occ. eigenvalues -- -0.45143 -0.44802 -0.44570 -0.44212 -0.43748 Alpha occ. eigenvalues -- -0.42596 -0.41618 -0.41406 -0.40791 -0.40114 Alpha occ. eigenvalues -- -0.39283 -0.38997 -0.38421 -0.38207 -0.37879 Alpha occ. eigenvalues -- -0.37690 -0.37414 -0.37135 -0.36606 -0.36088 Alpha occ. eigenvalues -- -0.35210 -0.34133 -0.31872 -0.30927 -0.30734 Alpha occ. eigenvalues -- -0.30566 -0.29591 -0.28967 -0.28616 -0.28230 Alpha occ. eigenvalues -- -0.27843 -0.26636 -0.24077 Alpha virt. eigenvalues -- -0.07933 -0.04763 -0.03731 -0.03210 -0.02586 Alpha virt. eigenvalues -- -0.02435 -0.01123 -0.00960 -0.00045 0.00316 Alpha virt. eigenvalues -- 0.00723 0.00761 0.01197 0.01351 0.01426 Alpha virt. eigenvalues -- 0.01712 0.02233 0.02417 0.02535 0.02663 Alpha virt. eigenvalues -- 0.03246 0.03322 0.03958 0.04390 0.04555 Alpha virt. eigenvalues -- 0.04769 0.05003 0.05094 0.05374 0.05975 Alpha virt. eigenvalues -- 0.06379 0.06696 0.06777 0.07376 0.07499 Alpha virt. eigenvalues -- 0.07638 0.07773 0.08166 0.08543 0.08876 Alpha virt. eigenvalues -- 0.09167 0.09319 0.09501 0.09845 0.10425 Alpha virt. eigenvalues -- 0.10510 0.10541 0.10831 0.11165 0.11316 Alpha virt. eigenvalues -- 0.11504 0.11753 0.11836 0.12009 0.12225 Alpha virt. eigenvalues -- 0.12524 0.12559 0.12639 0.12753 0.12884 Alpha virt. eigenvalues -- 0.12991 0.13237 0.13347 0.13617 0.13835 Alpha virt. eigenvalues -- 0.13902 0.14085 0.14403 0.14443 0.14656 Alpha virt. eigenvalues -- 0.14964 0.15212 0.15395 0.15663 0.15913 Alpha virt. eigenvalues -- 0.16088 0.16253 0.16448 0.16646 0.16794 Alpha virt. eigenvalues -- 0.16921 0.17257 0.17466 0.17661 0.17737 Alpha virt. eigenvalues -- 0.17995 0.18191 0.18410 0.18730 0.19047 Alpha virt. eigenvalues -- 0.19176 0.19366 0.19550 0.19787 0.19847 Alpha virt. eigenvalues -- 0.20484 0.20617 0.20856 0.21018 0.21379 Alpha virt. eigenvalues -- 0.21542 0.21584 0.22285 0.22480 0.22651 Alpha virt. eigenvalues -- 0.22862 0.22921 0.23203 0.23361 0.23678 Alpha virt. eigenvalues -- 0.23979 0.24068 0.24171 0.24462 0.24549 Alpha virt. eigenvalues -- 0.24804 0.25180 0.25600 0.25765 0.25820 Alpha virt. eigenvalues -- 0.26059 0.26352 0.26432 0.26481 0.26793 Alpha virt. eigenvalues -- 0.27136 0.27232 0.27590 0.27755 0.28034 Alpha virt. eigenvalues -- 0.28094 0.28229 0.28462 0.28840 0.29085 Alpha virt. eigenvalues -- 0.29295 0.29689 0.29744 0.29985 0.30428 Alpha virt. eigenvalues -- 0.30702 0.30958 0.31117 0.31271 0.31409 Alpha virt. eigenvalues -- 0.31860 0.32297 0.32672 0.32825 0.33179 Alpha virt. eigenvalues -- 0.33309 0.33599 0.33829 0.34368 0.34537 Alpha virt. eigenvalues -- 0.34784 0.35010 0.35341 0.35959 0.35971 Alpha virt. eigenvalues -- 0.36299 0.36640 0.36733 0.36899 0.37711 Alpha virt. eigenvalues -- 0.38269 0.38323 0.38734 0.39073 0.39450 Alpha virt. eigenvalues -- 0.40054 0.40232 0.40611 0.40990 0.41321 Alpha virt. eigenvalues -- 0.41636 0.41785 0.41976 0.42692 0.43283 Alpha virt. eigenvalues -- 0.43604 0.44042 0.44095 0.44336 0.44990 Alpha virt. eigenvalues -- 0.45115 0.45816 0.46829 0.46896 0.47470 Alpha virt. eigenvalues -- 0.47643 0.48168 0.48441 0.49521 0.50068 Alpha virt. eigenvalues -- 0.50740 0.50999 0.51525 0.52770 0.53939 Alpha virt. eigenvalues -- 0.54186 0.54395 0.55358 0.55798 0.56042 Alpha virt. eigenvalues -- 0.56790 0.57073 0.57580 0.58210 0.58480 Alpha virt. eigenvalues -- 0.58726 0.59147 0.59648 0.59988 0.60211 Alpha virt. eigenvalues -- 0.60498 0.60892 0.61798 0.62127 0.62652 Alpha virt. eigenvalues -- 0.63103 0.63382 0.63673 0.63955 0.64233 Alpha virt. eigenvalues -- 0.64497 0.64792 0.65598 0.65759 0.65961 Alpha virt. eigenvalues -- 0.66657 0.67260 0.67900 0.68332 0.68931 Alpha virt. eigenvalues -- 0.69186 0.69411 0.69930 0.70368 0.70510 Alpha virt. eigenvalues -- 0.70950 0.71455 0.71999 0.72461 0.72682 Alpha virt. eigenvalues -- 0.72986 0.73351 0.74130 0.74429 0.75084 Alpha virt. eigenvalues -- 0.75760 0.76039 0.76602 0.76886 0.77054 Alpha virt. eigenvalues -- 0.77389 0.77590 0.78238 0.78625 0.78871 Alpha virt. eigenvalues -- 0.79665 0.80237 0.80580 0.80828 0.81645 Alpha virt. eigenvalues -- 0.82399 0.82438 0.83157 0.83654 0.84526 Alpha virt. eigenvalues -- 0.84676 0.86267 0.86441 0.87362 0.87647 Alpha virt. eigenvalues -- 0.87917 0.88345 0.88588 0.89236 0.89490 Alpha virt. eigenvalues -- 0.89837 0.90124 0.90227 0.90866 0.91417 Alpha virt. eigenvalues -- 0.92116 0.92223 0.92735 0.93322 0.93927 Alpha virt. eigenvalues -- 0.94262 0.94697 0.95041 0.95488 0.95656 Alpha virt. eigenvalues -- 0.96624 0.97027 0.97646 0.97800 0.97963 Alpha virt. eigenvalues -- 0.98762 0.99302 0.99558 1.00590 1.01151 Alpha virt. eigenvalues -- 1.01535 1.01669 1.02530 1.03259 1.03477 Alpha virt. eigenvalues -- 1.04040 1.04883 1.05398 1.05954 1.06030 Alpha virt. eigenvalues -- 1.06393 1.06784 1.07072 1.08146 1.08866 Alpha virt. eigenvalues -- 1.09316 1.10470 1.10705 1.11833 1.12801 Alpha virt. eigenvalues -- 1.13224 1.14099 1.14755 1.15989 1.16438 Alpha virt. eigenvalues -- 1.17709 1.18072 1.18509 1.19461 1.20870 Alpha virt. eigenvalues -- 1.21700 1.23671 1.24039 1.25432 1.27302 Alpha virt. eigenvalues -- 1.27429 1.28255 1.29543 1.29596 1.30376 Alpha virt. eigenvalues -- 1.30717 1.31846 1.32578 1.33704 1.34861 Alpha virt. eigenvalues -- 1.35345 1.36755 1.37651 1.37927 1.39229 Alpha virt. eigenvalues -- 1.39881 1.41726 1.43183 1.44083 1.44215 Alpha virt. eigenvalues -- 1.45006 1.45847 1.46788 1.47670 1.48771 Alpha virt. eigenvalues -- 1.49432 1.49770 1.50389 1.50582 1.51004 Alpha virt. eigenvalues -- 1.51593 1.51974 1.52190 1.52573 1.53133 Alpha virt. eigenvalues -- 1.54168 1.55001 1.55270 1.55537 1.56050 Alpha virt. eigenvalues -- 1.56844 1.57534 1.58300 1.59333 1.59761 Alpha virt. eigenvalues -- 1.60134 1.60729 1.61073 1.61601 1.61903 Alpha virt. eigenvalues -- 1.62863 1.63678 1.64974 1.65464 1.66804 Alpha virt. eigenvalues -- 1.67229 1.67963 1.68067 1.68408 1.68862 Alpha virt. eigenvalues -- 1.69621 1.69923 1.71055 1.71994 1.72452 Alpha virt. eigenvalues -- 1.73251 1.73936 1.74196 1.74710 1.75211 Alpha virt. eigenvalues -- 1.75648 1.76162 1.76364 1.77697 1.78499 Alpha virt. eigenvalues -- 1.78900 1.79516 1.80186 1.81508 1.82294 Alpha virt. eigenvalues -- 1.83088 1.83754 1.84814 1.86185 1.87929 Alpha virt. eigenvalues -- 1.88289 1.89166 1.89286 1.90395 1.90760 Alpha virt. eigenvalues -- 1.91404 1.92305 1.93071 1.93560 1.94250 Alpha virt. eigenvalues -- 1.95135 1.95566 1.95917 1.96225 1.97139 Alpha virt. eigenvalues -- 1.97343 1.98188 1.98751 1.99324 1.99502 Alpha virt. eigenvalues -- 2.00141 2.01319 2.01684 2.03147 2.04933 Alpha virt. eigenvalues -- 2.05179 2.06290 2.07105 2.07913 2.08115 Alpha virt. eigenvalues -- 2.09043 2.09324 2.09734 2.10444 2.11566 Alpha virt. eigenvalues -- 2.12144 2.12684 2.13925 2.14356 2.15561 Alpha virt. eigenvalues -- 2.16542 2.17283 2.19630 2.21008 2.21270 Alpha virt. eigenvalues -- 2.22630 2.23961 2.25058 2.27294 2.28136 Alpha virt. eigenvalues -- 2.28854 2.31028 2.31772 2.32273 2.33719 Alpha virt. eigenvalues -- 2.34421 2.35318 2.35339 2.36390 2.38279 Alpha virt. eigenvalues -- 2.39936 2.41311 2.43523 2.43569 2.44736 Alpha virt. eigenvalues -- 2.44988 2.45865 2.46281 2.47017 2.47472 Alpha virt. eigenvalues -- 2.49513 2.51864 2.52967 2.55040 2.55899 Alpha virt. eigenvalues -- 2.58335 2.59445 2.60098 2.60268 2.61109 Alpha virt. eigenvalues -- 2.62293 2.62759 2.63174 2.63625 2.64171 Alpha virt. eigenvalues -- 2.65741 2.66344 2.67078 2.68704 2.69323 Alpha virt. eigenvalues -- 2.70061 2.71149 2.71261 2.71530 2.72408 Alpha virt. eigenvalues -- 2.72819 2.73868 2.74442 2.75351 2.75981 Alpha virt. eigenvalues -- 2.76498 2.76887 2.77917 2.79121 2.79351 Alpha virt. eigenvalues -- 2.79981 2.80621 2.81180 2.81910 2.82475 Alpha virt. eigenvalues -- 2.82792 2.84391 2.84597 2.85195 2.86311 Alpha virt. eigenvalues -- 2.86555 2.87316 2.88901 2.89772 2.90627 Alpha virt. eigenvalues -- 2.91322 2.91589 2.92628 2.93490 2.95438 Alpha virt. eigenvalues -- 2.95709 2.96253 2.97669 2.98088 2.98340 Alpha virt. eigenvalues -- 2.99036 3.01544 3.02829 3.03891 3.05584 Alpha virt. eigenvalues -- 3.06381 3.07835 3.08368 3.09095 3.10374 Alpha virt. eigenvalues -- 3.11659 3.13108 3.14210 3.14427 3.15087 Alpha virt. eigenvalues -- 3.17207 3.18934 3.19682 3.20342 3.20725 Alpha virt. eigenvalues -- 3.22725 3.25620 3.26230 3.27675 3.29854 Alpha virt. eigenvalues -- 3.33375 3.35500 3.37423 3.39323 3.43094 Alpha virt. eigenvalues -- 3.43393 3.47440 3.50190 3.52176 3.53851 Alpha virt. eigenvalues -- 3.54856 3.56215 3.57490 3.57985 3.61311 Alpha virt. eigenvalues -- 3.63585 3.67432 3.68855 3.71093 3.74469 Alpha virt. eigenvalues -- 3.77203 3.78133 3.79026 3.81752 3.82245 Alpha virt. eigenvalues -- 3.83243 3.84448 3.84974 3.89216 3.91043 Alpha virt. eigenvalues -- 3.92080 3.92678 3.93884 3.95196 3.97124 Alpha virt. eigenvalues -- 3.97265 3.99052 4.00631 4.01581 4.03359 Alpha virt. eigenvalues -- 4.05055 4.06262 4.07970 4.10382 4.11460 Alpha virt. eigenvalues -- 4.12678 4.15529 4.16572 4.19309 4.20612 Alpha virt. eigenvalues -- 4.24320 4.28048 4.33557 4.46925 4.47803 Alpha virt. eigenvalues -- 4.58964 4.60909 4.66491 4.80575 4.81661 Alpha virt. eigenvalues -- 4.82687 4.86085 4.87630 5.08014 5.09696 Alpha virt. eigenvalues -- 5.24090 5.42620 5.50113 5.72216 6.32091 Alpha virt. eigenvalues -- 6.39385 6.43076 6.51994 6.71076 6.80035 Alpha virt. eigenvalues -- 8.06604 17.31529 17.51642 17.54714 23.55719 Alpha virt. eigenvalues -- 23.58786 23.75900 23.77449 23.85928 23.87115 Alpha virt. eigenvalues -- 23.89095 23.90097 23.92548 23.93236 23.94135 Alpha virt. eigenvalues -- 23.94288 23.97513 24.00898 24.01212 24.06051 Alpha virt. eigenvalues -- 24.08593 24.08680 24.09662 24.16324 24.16981 Alpha virt. eigenvalues -- 24.44940 35.48124 35.52768 35.66408 35.68003 Alpha virt. eigenvalues -- 35.88298 50.00763 66.78754 66.82915 189.25515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.811062 -0.006174 0.000018 0.003094 -0.060889 0.472730 2 F -0.006174 8.989506 -0.000834 0.000184 0.012538 -0.000259 3 F 0.000018 -0.000834 9.165385 -0.000001 -0.000014 0.000000 4 O 0.003094 0.000184 -0.000001 7.869370 0.034121 0.011506 5 N -0.060889 0.012538 -0.000014 0.034121 7.888650 -0.019323 6 N 0.472730 -0.000259 0.000000 0.011506 -0.019323 7.095000 7 N -0.013363 -0.004052 -0.000068 0.068393 0.212316 -0.002985 8 N 0.000027 0.000178 0.000035 -0.000450 0.034979 -0.000504 9 N 0.000023 -0.000000 0.000000 -0.000000 -0.000000 -0.000009 10 C -0.577660 -0.076744 0.002399 0.629469 -0.735239 -0.214483 11 C 0.285622 -0.055211 0.001454 -0.090244 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-0.009031 0.002905 28 C 0.643726 0.001984 0.002143 -0.000084 0.001532 -0.000241 29 C -0.339342 -0.010327 -0.012210 -0.000641 -0.016515 0.001410 30 C -11.544532 -0.001988 0.000470 0.000389 -0.000209 -0.000164 31 C 23.142919 -0.000310 -0.000335 0.000099 -0.000698 -0.000046 32 H -0.000310 0.749305 -0.012447 -0.014592 0.009759 -0.034994 33 H -0.000335 -0.012447 0.639992 -0.052893 -0.000745 0.004871 34 H 0.000099 -0.014592 -0.052893 0.576253 -0.000281 -0.000847 35 H -0.000698 0.009759 -0.000745 -0.000281 0.492841 -0.034160 36 H -0.000046 -0.034994 0.004871 -0.000847 -0.034160 0.592306 37 H 0.000302 -0.010237 -0.002010 0.000505 -0.027823 -0.040572 38 H 0.000118 -0.009800 -0.002763 0.006789 0.003398 -0.002718 39 H 0.000001 -0.000553 0.003306 -0.003487 -0.004987 0.001861 40 H 0.000000 -0.002755 -0.000018 -0.000747 -0.000079 -0.000836 41 H 0.000000 0.001994 -0.000475 0.001047 0.000569 -0.003649 42 H -0.000003 0.002298 -0.001806 -0.019997 0.000041 -0.000390 43 H -0.000040 -0.000011 -0.003741 0.003818 -0.000284 0.000100 44 H 0.000001 -0.000154 -0.000266 0.000397 -0.000016 0.000045 45 H 0.043869 0.000305 -0.000644 -0.000512 0.000184 -0.000053 46 H 0.067476 -0.001343 -0.008059 -0.000055 -0.006029 -0.000735 47 H -0.119390 0.000011 0.000010 0.000018 -0.000040 0.000003 48 H -0.128978 0.000085 0.000132 -0.000017 0.000555 0.000062 37 38 39 40 41 42 1 S 0.016262 -0.002677 -0.000533 0.001143 -0.000148 0.004526 2 F -0.000912 -0.000523 0.000877 -0.014444 0.000549 0.000674 3 F -0.000001 -0.000096 0.001018 -0.017758 -0.023241 -0.000098 4 O -0.001708 0.191482 0.017118 -0.000110 0.000104 0.000106 5 N -0.001453 -0.036506 0.004058 -0.001352 -0.003053 -0.113279 6 N -0.004250 -0.012792 0.002812 -0.000132 -0.000078 0.000276 7 N -0.002690 0.016485 -0.017404 -0.001861 -0.000595 -0.000737 8 N 0.000018 0.005309 -0.000730 0.000280 0.000202 -0.057362 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.169266 0.164491 -0.065684 0.023271 0.049379 -0.020314 11 C 0.016554 -0.097293 0.055044 0.001157 0.008900 0.006481 12 C 0.022499 -0.145029 0.001418 0.007524 0.025896 0.054496 13 C -0.032896 0.127755 -0.086131 0.058760 -0.004208 -0.027296 14 C 0.429089 0.026153 0.002801 0.005765 -0.000146 -0.000825 15 C 0.114843 0.035895 0.023038 -0.008443 0.005496 -0.000778 16 C -0.002812 0.012584 0.064549 -0.291813 -0.025222 0.016868 17 C -0.024905 0.025342 0.349320 0.046839 -0.003688 -0.005328 18 C -0.016554 -0.051798 0.005563 -0.000740 -0.000274 0.004736 19 C 0.016895 -0.025894 0.100540 0.776424 -0.072925 0.009481 20 C 0.002140 0.020898 -0.168814 -0.041914 0.566384 0.000493 21 C 0.000623 -0.001992 0.008312 -0.001381 -0.000078 0.442498 22 C -0.012323 0.010422 -0.000947 -0.000330 0.000077 -0.001615 23 C -0.006624 0.014852 0.020565 -0.292325 -0.234186 0.004857 24 C -0.004886 -0.008269 -0.000724 -0.000019 -0.000000 -0.000121 25 C -0.000167 -0.009978 0.001860 -0.000014 -0.002110 0.026574 26 C -0.002520 -0.002072 0.000072 -0.000021 -0.000006 0.000129 27 C 0.012483 0.001116 0.000842 0.000047 0.000012 -0.000075 28 C -0.000726 -0.000242 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005111 0.000565 0.000860 0.000009 -0.000001 -0.000040 30 C 0.001257 0.001129 -0.000008 0.000000 0.000002 -0.000022 31 C 0.000302 0.000118 0.000001 0.000000 0.000000 -0.000003 32 H -0.010237 -0.009800 -0.000553 -0.002755 0.001994 0.002298 33 H -0.002010 -0.002763 0.003306 -0.000018 -0.000475 -0.001806 34 H 0.000505 0.006789 -0.003487 -0.000747 0.001047 -0.019997 35 H -0.027823 0.003398 -0.004987 -0.000079 0.000569 0.000041 36 H -0.040572 -0.002718 0.001861 -0.000836 -0.003649 -0.000390 37 H 0.551163 -0.001375 0.001724 0.000236 0.000179 -0.000036 38 H -0.001375 0.430541 -0.009785 -0.000041 0.000615 0.000424 39 H 0.001724 -0.009785 0.489963 0.002294 -0.018973 0.000737 40 H 0.000236 -0.000041 0.002294 0.488458 -0.001898 -0.000283 41 H 0.000179 0.000615 -0.018973 -0.001898 0.488311 -0.000274 42 H -0.000036 0.000424 0.000737 -0.000283 -0.000274 0.471703 43 H -0.000984 0.000107 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000013 -0.001047 0.000089 0.000007 -0.000093 0.000316 45 H 0.000304 0.000021 0.000012 0.000001 -0.000000 0.000009 46 H 0.002223 -0.004995 0.000653 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 -0.144192 -0.000038 0.045986 0.013324 -0.002829 -0.000701 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 -0.000293 -0.000885 0.000023 0.002371 -0.000002 -0.000146 5 N -0.000844 -0.000811 -0.000116 -0.001525 0.000004 -0.000058 6 N -0.011060 0.000101 0.002565 0.037976 -0.000142 -0.001472 7 N 0.000007 -0.063915 0.000060 -0.002366 -0.000003 0.000047 8 N 0.000012 -0.067547 -0.000004 -0.000050 0.000000 0.000000 9 N 0.000019 -0.000000 -0.000592 -0.001133 0.001686 0.002772 10 C 0.009090 0.018093 0.002099 0.011415 0.000094 0.000677 11 C -0.017677 0.001920 -0.000187 -0.007726 0.000124 0.000820 12 C -0.001821 -0.010339 -0.000882 0.005456 0.000008 -0.000734 13 C 0.005416 0.001453 -0.000217 -0.005141 0.000023 0.000126 14 C 0.002358 0.000453 -0.000266 -0.000297 0.000001 0.000811 15 C 0.169948 -0.000180 -0.053136 -0.000407 0.004173 -0.003412 16 C 0.000449 -0.002361 0.000064 -0.006453 -0.000002 0.000083 17 C -0.001780 -0.004606 0.000137 0.005289 -0.000005 -0.000222 18 C -0.186173 0.000281 0.018098 -0.056440 -0.007501 0.003733 19 C -0.000551 0.000160 0.000022 0.000300 0.000000 -0.000002 20 C -0.000156 -0.002541 -0.000004 0.001244 -0.000000 -0.000046 21 C -0.000632 0.027174 0.000040 0.000264 -0.000002 -0.000015 22 C 0.569597 -0.000034 -0.077263 0.012838 0.020555 0.000587 23 C 0.000068 -0.000318 -0.000002 -0.000207 -0.000000 0.000001 24 C -0.040346 0.000139 -0.026899 -0.232211 0.042206 0.094645 25 C -0.000010 0.436537 0.000009 0.000033 0.000001 0.000012 26 C -0.002640 0.000009 0.392957 -0.031731 -0.011703 0.026395 27 C -0.062601 -0.000078 0.004116 0.429228 0.016944 0.021187 28 C -0.015799 0.000006 0.087776 -0.050463 0.257423 0.068016 29 C -0.012523 -0.000092 -0.034799 0.241544 0.068938 0.203486 30 C -0.004896 -0.000006 -0.028146 -0.058414 0.021307 -0.003003 31 C -0.000040 0.000001 0.043869 0.067476 -0.119390 -0.128978 32 H -0.000011 -0.000154 0.000305 -0.001343 0.000011 0.000085 33 H -0.003741 -0.000266 -0.000644 -0.008059 0.000010 0.000132 34 H 0.003818 0.000397 -0.000512 -0.000055 0.000018 -0.000017 35 H -0.000284 -0.000016 0.000184 -0.006029 -0.000040 0.000555 36 H 0.000100 0.000045 -0.000053 -0.000735 0.000003 0.000062 37 H -0.000984 0.000013 0.000304 0.002223 -0.000029 -0.000123 38 H 0.000107 -0.001047 0.000021 -0.004995 -0.000017 0.000154 39 H -0.000025 0.000089 0.000012 0.000653 -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 0.000316 0.000009 0.000040 -0.000000 0.000000 43 H 0.423778 -0.000001 -0.020119 0.001434 0.004406 -0.000236 44 H -0.000001 0.464075 0.000000 0.000003 0.000000 0.000002 45 H -0.020119 0.000000 0.564945 -0.007093 -0.031935 0.003706 46 H 0.001434 0.000003 -0.007093 0.546914 0.004026 -0.033995 47 H 0.004406 0.000000 -0.031935 0.004026 0.498558 -0.004322 48 H -0.000236 0.000002 0.003706 -0.033995 -0.004322 0.504316 Mulliken charges: 1 1 S -0.122474 2 F -0.120612 3 F -0.177256 4 O -0.185694 5 N 0.192243 6 N 0.315941 7 N -0.165222 8 N -0.209506 9 N -0.250347 10 C 1.032353 11 C 0.030362 12 C -1.170820 13 C 0.785296 14 C -0.909550 15 C 0.308758 16 C -1.337688 17 C 0.056184 18 C -0.183314 19 C 0.317911 20 C -0.156534 21 C -0.017755 22 C -0.136166 23 C -0.821625 24 C 1.108226 25 C -0.092806 26 C -0.495738 27 C -0.244856 28 C -0.712846 29 C -0.761006 30 C 2.050554 31 C -1.818167 32 H 0.257156 33 H 0.327756 34 H 0.258797 35 H 0.189769 36 H 0.147072 37 H 0.173462 38 H 0.331057 39 H 0.217521 40 H 0.267107 41 H 0.245631 42 H 0.202957 43 H 0.338932 44 H 0.204021 45 H 0.115558 46 H 0.132872 47 H 0.237405 48 H 0.245081 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.122474 2 F -0.120612 3 F -0.177256 4 O 0.145363 5 N 0.192243 6 N 0.315941 7 N -0.165222 8 N -0.209506 9 N -0.250347 10 C 1.032353 11 C 0.287518 12 C -0.584267 13 C 0.785296 14 C -0.399247 15 C 0.308758 16 C -1.337688 17 C 0.273704 18 C -0.183314 19 C 0.585018 20 C 0.089097 21 C 0.185202 22 C 0.202766 23 C -0.821625 24 C 1.108226 25 C 0.111216 26 C -0.380180 27 C -0.111984 28 C -0.475441 29 C -0.515925 30 C 2.050554 31 C -1.818167 Electronic spatial extent (au): = 17594.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2452 Y= -3.8082 Z= 5.5952 Tot= 8.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.3028 YY= -196.8413 ZZ= -171.4535 XY= -6.3696 XZ= 27.5418 YZ= -6.7849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1036 YY= 15.3579 ZZ= 40.7457 XY= -6.3696 XZ= 27.5418 YZ= -6.7849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -637.7092 YYY= -2.7039 ZZZ= -37.4313 XYY= 19.8772 XXY= -152.3947 XXZ= 240.9295 XZZ= -25.9197 YZZ= 12.9651 YYZ= -38.9991 XYZ= 26.1456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27635.2373 YYYY= -3251.8562 ZZZZ= -1978.6402 XXXY= -942.8777 XXXZ= 1702.9854 YYYX= 368.0415 YYYZ= 2.6937 ZZZX= 49.0441 ZZZY= 136.8109 XXYY= -4126.3390 XXZZ= -3534.1105 YYZZ= -859.1299 XXYZ= 68.0867 YYXZ= 72.4264 ZZXY= -57.9498 N-N= 3.077250242013D+03 E-N=-1.036233535853D+04 KE= 1.789718373932D+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 0.001316018 0.000668219 -0.001504024 2 9 -0.000409260 -0.000258574 -0.001239731 3 9 -0.003619495 -0.000589725 -0.000860760 4 8 0.001539661 0.001663328 -0.002123815 5 7 -0.002207311 0.001441111 0.001289566 6 7 0.000910410 0.000483471 -0.001946791 7 7 -0.001055064 0.001650378 0.000468343 8 7 -0.000185318 0.001328237 -0.001217670 9 7 0.001779928 0.000602933 -0.000806511 10 6 -0.001540911 -0.001157553 0.002572510 11 6 -0.000406894 -0.000060132 0.000502136 12 6 0.000182584 -0.001262976 0.000739640 13 6 0.000171002 0.000090872 -0.000619404 14 6 -0.000319946 -0.000121730 0.000415101 15 6 -0.001850819 -0.000948241 0.002592964 16 6 0.000240680 -0.000219483 0.001399204 17 6 0.000605848 0.000018786 0.000378587 18 6 0.000455887 -0.000035320 0.000728129 19 6 -0.000743652 -0.000132729 -0.000103733 20 6 -0.001214487 -0.000026005 -0.000750896 21 6 0.001838242 -0.004953475 0.002541429 22 6 -0.000247654 -0.000272201 0.000052880 23 6 0.005230238 0.000821206 0.001395862 24 6 -0.000805437 -0.000146612 0.000361918 25 6 0.001534337 0.001388276 -0.003326781 26 6 0.000692538 -0.000372388 0.001186250 27 6 0.000552637 0.000201899 -0.000355906 28 6 0.001157484 -0.000165239 0.000945805 29 6 -0.000353296 0.000654715 -0.002161536 30 6 0.000001741 -0.000009992 0.000050894 31 6 -0.003039453 -0.000946167 0.001206606 32 1 0.000439772 0.000099404 -0.000549626 33 1 -0.000428421 0.000375031 0.000529842 34 1 0.000358011 0.000354263 -0.000356393 35 1 -0.000042530 -0.000507622 -0.000424842 36 1 0.000136191 -0.000034147 0.000016656 37 1 -0.000149676 0.000161012 0.000046613 38 1 -0.000843722 -0.000131967 -0.000315816 39 1 -0.000745162 0.000073419 -0.000330901 40 1 0.000106182 -0.000022090 0.000237521 41 1 0.000360858 0.000071754 -0.000251058 42 1 0.000353196 -0.000087393 -0.000077809 43 1 0.000002602 -0.000095691 0.000224345 44 1 0.000054425 0.000063415 -0.000256791 45 1 0.000166826 0.000246025 -0.000295870 46 1 0.000852377 0.000364003 -0.000418204 47 1 -0.000407060 -0.000207102 0.000429668 48 1 -0.000424106 -0.000057203 -0.000017602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005230238 RMS 0.001159800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003954496 RMS 0.000722130 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=-9.98102083D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10138283 RMS(Int)= 0.00317753 Iteration 2 RMS(Cart)= 0.00590848 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00114 0.00000 -0.00380 -0.00380 3.33479 R2 3.25930 -0.00118 0.00000 -0.00407 -0.00407 3.25522 R3 2.58359 -0.00126 0.00000 -0.00245 -0.00245 2.58115 R4 2.55235 0.00377 0.00000 0.00685 0.00685 2.55920 R5 2.67242 0.00284 0.00000 0.00654 0.00654 2.67895 R6 1.84084 -0.00000 0.00000 -0.00000 -0.00000 1.84084 R7 2.56966 0.00194 0.00000 0.00327 0.00327 2.57293 R8 2.75425 0.00067 0.00000 0.00179 0.00179 2.75604 R9 2.54916 -0.00277 0.00000 -0.00515 -0.00515 2.54401 R10 2.44569 0.00271 0.00000 0.00417 0.00418 2.44987 R11 2.61087 0.00165 0.00000 0.00358 0.00358 2.61445 R12 2.50364 -0.00120 0.00000 -0.00203 -0.00203 2.50161 R13 2.49827 0.00395 0.00000 0.00667 0.00666 2.50494 R14 2.56360 0.00152 0.00000 0.00315 0.00315 2.56674 R15 2.18461 0.00204 0.00000 0.00157 0.00157 2.18618 R16 2.97409 0.00070 0.00000 0.00270 0.00270 2.97679 R17 2.93613 0.00049 0.00000 0.00179 0.00179 2.93792 R18 2.91728 0.00019 0.00000 0.00066 0.00066 2.91794 R19 2.90811 0.00025 0.00000 0.00085 0.00085 2.90896 R20 2.85573 0.00080 0.00000 0.00255 0.00255 2.85828 R21 2.06436 -0.00068 0.00000 -0.00196 -0.00196 2.06240 R22 2.06092 -0.00029 0.00000 -0.00083 -0.00083 2.06008 R23 2.05614 -0.00056 0.00000 -0.00160 -0.00160 2.05455 R24 2.63559 0.00041 0.00000 0.00091 0.00091 2.63650 R25 2.64390 0.00047 0.00000 0.00107 0.00107 2.64497 R26 2.05756 0.00008 0.00000 0.00022 0.00022 2.05777 R27 2.06279 -0.00012 0.00000 -0.00036 -0.00036 2.06244 R28 2.06386 -0.00018 0.00000 -0.00053 -0.00053 2.06333 R29 2.61702 -0.00011 0.00000 -0.00024 -0.00023 2.61679 R30 2.63115 0.00005 0.00000 0.00012 0.00012 2.63127 R31 2.04390 -0.00021 0.00000 -0.00059 -0.00059 2.04331 R32 2.59389 -0.00024 0.00000 -0.00065 -0.00065 2.59324 R33 2.78567 0.00014 0.00000 0.00041 0.00041 2.78608 R34 2.61831 -0.00023 0.00000 -0.00052 -0.00052 2.61780 R35 2.04407 0.00011 0.00000 0.00032 0.00032 2.04439 R36 2.61666 -0.00019 0.00000 -0.00042 -0.00042 2.61624 R37 2.04522 0.00012 0.00000 0.00032 0.00032 2.04554 R38 2.03952 -0.00017 0.00000 -0.00047 -0.00047 2.03905 R39 2.03722 0.00018 0.00000 0.00050 0.00050 2.03772 R40 2.65322 0.00106 0.00000 0.00235 0.00235 2.65557 R41 2.65239 0.00152 0.00000 0.00336 0.00336 2.65575 R42 2.03919 0.00022 0.00000 0.00062 0.00062 2.03981 R43 2.61902 -0.00046 0.00000 -0.00095 -0.00095 2.61808 R44 2.04709 -0.00037 0.00000 -0.00102 -0.00102 2.04606 R45 2.62186 -0.00057 0.00000 -0.00119 -0.00119 2.62067 R46 2.04462 -0.00047 0.00000 -0.00131 -0.00131 2.04330 R47 2.65202 0.00107 0.00000 0.00238 0.00238 2.65439 R48 2.04652 -0.00009 0.00000 -0.00026 -0.00026 2.04626 R49 2.64939 0.00075 0.00000 0.00167 0.00167 2.65106 R50 2.04675 -0.00002 0.00000 -0.00006 -0.00006 2.04669 R51 2.70188 -0.00136 0.00000 -0.00330 -0.00330 2.69858 A1 1.55521 0.00110 0.00000 0.00327 0.00327 1.55848 A2 1.89343 -0.00034 0.00000 -0.00212 -0.00212 1.89132 A3 2.10266 -0.00024 0.00000 -0.00059 -0.00059 2.10206 A4 1.90360 0.00060 0.00000 0.00169 0.00168 1.90529 A5 2.27691 -0.00036 0.00000 -0.00107 -0.00107 2.27583 A6 1.96900 -0.00085 0.00000 -0.00184 -0.00184 1.96716 A7 1.79505 0.00174 0.00000 0.00601 0.00601 1.80106 A8 1.79622 0.00139 0.00000 0.00777 0.00776 1.80397 A9 1.87065 0.00085 0.00000 0.00722 0.00722 1.87787 A10 1.90324 -0.00035 0.00000 -0.00234 -0.00235 1.90089 A11 1.92677 -0.00051 0.00000 -0.00537 -0.00537 1.92140 A12 1.92234 -0.00026 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00034 0.00000 -0.00170 -0.00169 1.90204 A14 1.93604 0.00061 0.00000 0.00215 0.00215 1.93819 A15 1.94475 0.00034 0.00000 0.00486 0.00482 1.94957 A16 1.97876 0.00027 0.00000 0.00615 0.00611 1.98486 A17 1.85505 -0.00019 0.00000 -0.00422 -0.00421 1.85084 A18 1.91929 -0.00006 0.00000 0.00347 0.00341 1.92270 A19 1.89576 -0.00040 0.00000 -0.00877 -0.00876 1.88700 A20 1.86573 -0.00003 0.00000 -0.00289 -0.00287 1.86286 A21 1.96147 -0.00032 0.00000 -0.00110 -0.00110 1.96036 A22 1.88892 -0.00055 0.00000 -0.00732 -0.00732 1.88160 A23 1.87384 0.00033 0.00000 0.00371 0.00371 1.87754 A24 1.89014 0.00063 0.00000 0.00363 0.00362 1.89376 A25 1.94382 0.00016 0.00000 0.00338 0.00337 1.94719 A26 1.90439 -0.00028 0.00000 -0.00276 -0.00276 1.90163 A27 2.15451 -0.00025 0.00000 -0.00110 -0.00110 2.15340 A28 2.10633 0.00030 0.00000 0.00108 0.00108 2.10741 A29 2.02225 -0.00006 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00102 0.00000 0.00724 0.00724 1.93211 A31 1.93360 -0.00007 0.00000 -0.00074 -0.00075 1.93285 A32 1.91642 -0.00032 0.00000 -0.00258 -0.00259 1.91383 A33 1.90156 -0.00038 0.00000 -0.00126 -0.00126 1.90030 A34 1.89690 -0.00027 0.00000 -0.00102 -0.00102 1.89588 A35 1.88973 -0.00000 0.00000 -0.00180 -0.00181 1.88792 A36 1.97713 -0.00050 0.00000 -0.00130 -0.00131 1.97582 A37 2.10382 -0.00028 0.00000 -0.00159 -0.00160 2.10222 A38 2.20181 0.00078 0.00000 0.00263 0.00261 2.20442 A39 2.08437 0.00016 0.00000 0.00061 0.00060 2.08497 A40 2.03276 -0.00013 0.00000 -0.00057 -0.00059 2.03217 A41 2.16605 -0.00003 0.00000 -0.00002 -0.00003 2.16602 A42 2.13520 0.00010 0.00000 0.00068 0.00068 2.13588 A43 2.05721 0.00074 0.00000 0.00459 0.00459 2.06180 A44 2.09073 -0.00084 0.00000 -0.00523 -0.00523 2.08550 A45 1.99547 0.00016 0.00000 0.00065 0.00064 1.99611 A46 2.07692 0.00171 0.00000 0.00680 0.00680 2.08372 A47 2.21079 -0.00186 0.00000 -0.00743 -0.00743 2.20336 A48 2.04518 -0.00032 0.00000 -0.00150 -0.00150 2.04368 A49 2.11382 -0.00008 0.00000 -0.00073 -0.00073 2.11309 A50 2.12418 0.00040 0.00000 0.00224 0.00223 2.12641 A51 2.06758 -0.00054 0.00000 -0.00241 -0.00241 2.06517 A52 2.12107 -0.00017 0.00000 -0.00151 -0.00151 2.11956 A53 2.09453 0.00071 0.00000 0.00392 0.00392 2.09845 A54 1.92894 -0.00147 0.00000 -0.00602 -0.00603 1.92292 A55 2.14657 0.00044 0.00000 0.00118 0.00119 2.14776 A56 2.20766 0.00103 0.00000 0.00483 0.00484 2.21250 A57 1.92792 0.00009 0.00000 -0.00075 -0.00076 1.92716 A58 2.10363 -0.00021 0.00000 -0.00064 -0.00063 2.10300 A59 2.25162 0.00012 0.00000 0.00138 0.00139 2.25301 A60 2.06792 -0.00028 0.00000 -0.00107 -0.00107 2.06686 A61 2.08516 -0.00056 0.00000 -0.00221 -0.00221 2.08296 A62 2.13010 0.00084 0.00000 0.00327 0.00327 2.13337 A63 2.12608 -0.00159 0.00000 -0.00636 -0.00636 2.11972 A64 2.08879 0.00152 0.00000 0.00600 0.00600 2.09480 A65 2.06831 0.00007 0.00000 0.00036 0.00036 2.06866 A66 2.00094 -0.00226 0.00000 -0.00944 -0.00944 1.99150 A67 2.12537 0.00099 0.00000 0.00383 0.00383 2.12920 A68 2.15687 0.00128 0.00000 0.00561 0.00561 2.16248 A69 2.11223 -0.00008 0.00000 -0.00026 -0.00026 2.11197 A70 2.09953 0.00022 0.00000 0.00126 0.00126 2.10080 A71 2.07139 -0.00014 0.00000 -0.00099 -0.00099 2.07040 A72 2.10947 0.00036 0.00000 0.00172 0.00172 2.11119 A73 2.07340 0.00074 0.00000 0.00485 0.00485 2.07824 A74 2.10031 -0.00110 0.00000 -0.00657 -0.00657 2.09375 A75 2.09489 -0.00057 0.00000 -0.00243 -0.00243 2.09247 A76 2.10004 -0.00035 0.00000 -0.00274 -0.00274 2.09730 A77 2.08825 0.00092 0.00000 0.00517 0.00517 2.09341 A78 2.09716 -0.00099 0.00000 -0.00436 -0.00436 2.09280 A79 2.09830 0.00006 0.00000 -0.00054 -0.00054 2.09777 A80 2.08772 0.00093 0.00000 0.00490 0.00490 2.09262 A81 2.08429 0.00122 0.00000 0.00497 0.00498 2.08927 A82 2.09760 -0.00039 0.00000 -0.00160 -0.00160 2.09600 A83 2.10129 -0.00083 0.00000 -0.00337 -0.00337 2.09792 A84 3.14024 0.00004 0.00000 0.00219 0.00219 3.14243 A85 3.14117 -0.00001 0.00000 -0.00074 -0.00074 3.14043 D1 0.00873 -0.00004 0.00000 -0.00120 -0.00120 0.00753 D2 3.12069 -0.00014 0.00000 -0.01017 -0.01015 3.11054 D3 -0.00681 0.00007 0.00000 0.00336 0.00336 -0.00345 D4 3.13155 0.00003 0.00000 0.00167 0.00166 3.13321 D5 -2.73815 -0.00058 0.00000 -0.03359 -0.03360 -2.77175 D6 -0.65750 -0.00059 0.00000 -0.03055 -0.03056 -0.68806 D7 1.47368 -0.00039 0.00000 -0.03285 -0.03283 1.44084 D8 3.13525 -0.00001 0.00000 0.00067 0.00064 3.13590 D9 -0.00072 -0.00012 0.00000 -0.00585 -0.00588 -0.00660 D10 -1.02239 -0.00006 0.00000 -0.00066 -0.00066 -1.02305 D11 1.06404 0.00016 0.00000 -0.00166 -0.00165 1.06239 D12 3.11753 -0.00028 0.00000 -0.00677 -0.00677 3.11076 D13 2.11223 0.00008 0.00000 0.00745 0.00744 2.11967 D14 -2.08453 0.00030 0.00000 0.00645 0.00645 -2.07808 D15 -0.03105 -0.00014 0.00000 0.00134 0.00134 -0.02971 D16 -0.00305 0.00013 0.00000 0.00631 0.00629 0.00324 D17 -3.13993 0.00015 0.00000 0.00680 0.00679 -3.13314 D18 -3.13828 0.00001 0.00000 -0.00108 -0.00110 -3.13938 D19 0.00802 0.00003 0.00000 -0.00059 -0.00060 0.00742 D20 -0.00810 0.00000 0.00000 -0.00132 -0.00132 -0.00942 D21 -3.11808 0.00013 0.00000 0.00833 0.00834 -3.10974 D22 0.00273 0.00006 0.00000 0.00409 0.00409 0.00682 D23 -3.13428 0.00000 0.00000 0.00025 0.00023 -3.13405 D24 0.00430 0.00007 0.00000 0.00371 0.00369 0.00800 D25 3.14113 0.00009 0.00000 0.00369 0.00369 -3.13837 D26 0.00529 -0.00008 0.00000 -0.00373 -0.00374 0.00155 D27 -3.14122 -0.00010 0.00000 -0.00426 -0.00428 3.13769 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00008 -0.00618 D29 3.14036 -0.00001 0.00000 -0.00007 -0.00007 3.14029 D30 -0.87591 -0.00037 0.00000 -0.06290 -0.06290 -0.93881 D31 1.30047 0.00003 0.00000 -0.04961 -0.04959 1.25087 D32 -2.93822 0.00003 0.00000 -0.05244 -0.05243 -2.99066 D33 -2.94422 -0.00031 0.00000 -0.06441 -0.06443 -3.00865 D34 -0.76785 0.00010 0.00000 -0.05113 -0.05112 -0.81897 D35 1.27665 0.00009 0.00000 -0.05395 -0.05396 1.22269 D36 1.21029 -0.00068 0.00000 -0.06610 -0.06611 1.14418 D37 -2.89652 -0.00028 0.00000 -0.05282 -0.05280 -2.94932 D38 -0.85202 -0.00028 0.00000 -0.05564 -0.05564 -0.90767 D39 1.15626 -0.00086 0.00000 -0.07640 -0.07640 1.07986 D40 -0.92946 -0.00040 0.00000 -0.06902 -0.06901 -0.99847 D41 -3.02357 -0.00055 0.00000 -0.06999 -0.06999 -3.09356 D42 -3.07873 -0.00019 0.00000 -0.06893 -0.06893 3.13553 D43 1.11874 0.00028 0.00000 -0.06154 -0.06154 1.05720 D44 -0.97537 0.00012 0.00000 -0.06252 -0.06253 -1.03789 D45 -0.96931 -0.00039 0.00000 -0.06952 -0.06953 -1.03884 D46 -3.05503 0.00008 0.00000 -0.06214 -0.06214 -3.11717 D47 1.13405 -0.00008 0.00000 -0.06312 -0.06312 1.07093 D48 -3.07895 -0.00010 0.00000 -0.11382 -0.11381 3.09043 D49 0.07866 -0.00006 0.00000 -0.11060 -0.11059 -0.03193 D50 1.15317 -0.00063 0.00000 -0.11845 -0.11845 1.03472 D51 -1.97241 -0.00059 0.00000 -0.11523 -0.11523 -2.08764 D52 -0.96720 -0.00048 0.00000 -0.11893 -0.11893 -1.08613 D53 2.19041 -0.00043 0.00000 -0.11571 -0.11571 2.07470 D54 1.12500 0.00032 0.00000 0.01337 0.01338 1.13838 D55 -0.98177 0.00016 0.00000 0.01065 0.01066 -0.97111 D56 -3.06828 0.00041 0.00000 0.01501 0.01502 -3.05326 D57 -1.08433 -0.00025 0.00000 -0.00091 -0.00091 -1.08524 D58 3.09208 -0.00040 0.00000 -0.00363 -0.00363 3.08845 D59 1.00557 -0.00015 0.00000 0.00074 0.00073 1.00630 D60 -3.12050 0.00005 0.00000 0.00567 0.00568 -3.11483 D61 1.05591 -0.00011 0.00000 0.00295 0.00295 1.05887 D62 -1.03060 0.00014 0.00000 0.00732 0.00731 -1.02328 D63 1.92568 -0.00017 0.00000 -0.00013 -0.00013 1.92554 D64 -1.24964 -0.00030 0.00000 -0.01041 -0.01042 -1.26006 D65 -2.16744 0.00045 0.00000 0.01369 0.01370 -2.15374 D66 0.94043 0.00031 0.00000 0.00341 0.00341 0.94384 D67 -0.11256 -0.00007 0.00000 0.00345 0.00346 -0.10911 D68 2.99531 -0.00020 0.00000 -0.00683 -0.00683 2.98848 D69 0.01345 -0.00024 0.00000 -0.00958 -0.00958 0.00387 D70 -3.13028 -0.00001 0.00000 0.00008 0.00008 -3.13020 D71 3.13974 -0.00028 0.00000 -0.01264 -0.01264 3.12710 D72 -0.00400 -0.00005 0.00000 -0.00298 -0.00298 -0.00698 D73 3.13012 0.00003 0.00000 0.00092 0.00092 3.13104 D74 -0.00183 -0.00008 0.00000 -0.00436 -0.00438 -0.00620 D75 0.00338 0.00008 0.00000 0.00391 0.00392 0.00730 D76 -3.12857 -0.00004 0.00000 -0.00137 -0.00138 -3.12995 D77 -3.14152 0.00022 0.00000 0.00967 0.00967 -3.13185 D78 0.00101 0.00018 0.00000 0.00788 0.00788 0.00890 D79 0.00216 0.00000 0.00000 0.00027 0.00028 0.00244 D80 -3.13849 -0.00004 0.00000 -0.00152 -0.00151 -3.14001 D81 -0.00106 -0.00004 0.00000 -0.00216 -0.00216 -0.00321 D82 -3.14135 -0.00003 0.00000 -0.00151 -0.00151 3.14033 D83 3.13071 0.00008 0.00000 0.00328 0.00326 3.13397 D84 -0.00958 0.00009 0.00000 0.00392 0.00391 -0.00567 D85 0.00398 -0.00009 0.00000 -0.00491 -0.00491 -0.00094 D86 -3.13403 -0.00005 0.00000 -0.00303 -0.00302 -3.13705 D87 3.14056 -0.00002 0.00000 -0.00068 -0.00069 3.13987 D88 0.00256 0.00002 0.00000 0.00121 0.00120 0.00376 D89 -3.02069 -0.00001 0.00000 -0.00095 -0.00095 -3.02164 D90 0.12211 0.00001 0.00000 -0.00031 -0.00031 0.12180 D91 0.12611 -0.00007 0.00000 -0.00534 -0.00535 0.12077 D92 -3.01427 -0.00006 0.00000 -0.00470 -0.00471 -3.01897 D93 3.14139 0.00002 0.00000 0.00071 0.00071 -3.14109 D94 0.00047 0.00004 0.00000 0.00172 0.00173 0.00220 D95 -0.00115 0.00006 0.00000 0.00251 0.00251 0.00136 D96 3.14112 0.00008 0.00000 0.00352 0.00353 -3.13854 D97 3.14129 0.00000 0.00000 0.00020 0.00020 3.14150 D98 -0.00098 -0.00002 0.00000 -0.00082 -0.00082 -0.00180 D99 -0.00158 -0.00001 0.00000 -0.00043 -0.00044 -0.00202 D100 3.13933 -0.00003 0.00000 -0.00145 -0.00146 3.13787 D101 -3.13491 -0.00001 0.00000 -0.00018 -0.00018 -3.13509 D102 0.01606 -0.00005 0.00000 -0.00217 -0.00217 0.01389 D103 0.00549 -0.00002 0.00000 -0.00081 -0.00081 0.00468 D104 -3.12673 -0.00006 0.00000 -0.00279 -0.00279 -3.12952 D105 3.13560 0.00001 0.00000 0.00064 0.00064 3.13624 D106 -0.00550 0.00003 0.00000 0.00127 0.00127 -0.00424 D107 -0.00483 0.00003 0.00000 0.00127 0.00127 -0.00356 D108 3.13726 0.00004 0.00000 0.00189 0.00189 3.13915 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13950 -0.00002 0.00000 -0.00088 -0.00088 -3.14039 D111 3.12978 0.00004 0.00000 0.00194 0.00194 3.13172 D112 -0.00714 0.00002 0.00000 0.00108 0.00108 -0.00606 D113 0.00127 -0.00002 0.00000 -0.00089 -0.00089 0.00038 D114 -3.13979 0.00000 0.00000 0.00019 0.00019 -3.13961 D115 -3.14082 -0.00003 0.00000 -0.00152 -0.00152 3.14085 D116 0.00130 -0.00001 0.00000 -0.00044 -0.00044 0.00086 D117 -0.00108 0.00001 0.00000 0.00041 0.00041 -0.00067 D118 -3.14122 -0.00002 0.00000 -0.00074 -0.00075 3.14122 D119 3.13587 0.00002 0.00000 0.00125 0.00125 3.13712 D120 -0.00427 0.00000 0.00000 0.00009 0.00009 -0.00417 D121 0.00173 0.00000 0.00000 0.00004 0.00004 0.00177 D122 -3.14132 0.00003 0.00000 0.00120 0.00120 -3.14012 D123 -3.14039 -0.00002 0.00000 -0.00104 -0.00104 -3.14142 D124 -0.00025 0.00000 0.00000 0.00012 0.00012 -0.00013 Item Value Threshold Converged? Maximum Force 0.003954 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.621373 0.001800 NO RMS Displacement 0.102388 0.001200 NO Predicted change in Energy=-5.774214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756712 -1.684519 2.585532 2 9 0 -3.554006 -1.367026 1.702077 3 9 0 -7.046697 -1.279426 -1.429000 4 8 0 -0.938531 0.309534 -1.272630 5 7 0 -2.118049 2.108153 0.697519 6 7 0 1.548839 -1.006069 0.238188 7 7 0 -1.713373 2.819760 -0.390430 8 7 0 -3.377489 3.900774 0.671687 9 7 0 8.688922 0.922231 -1.650971 10 6 0 -1.605969 -0.198321 -0.129688 11 6 0 -0.899852 -1.547400 0.273795 12 6 0 -1.485442 0.835556 1.025132 13 6 0 -3.085667 -0.486420 -0.463981 14 6 0 -0.832104 -2.530327 -0.908949 15 6 0 0.475523 -1.358533 0.874156 16 6 0 -3.982321 -1.049544 0.444544 17 6 0 -3.599323 -0.207585 -1.735771 18 6 0 2.663014 -0.957066 1.056908 19 6 0 -5.308297 -1.326127 0.156775 20 6 0 -4.924315 -0.465091 -2.077664 21 6 0 -3.110478 2.774156 1.317083 22 6 0 2.420085 -1.295068 2.364541 23 6 0 -5.754127 -1.020537 -1.118705 24 6 0 3.963722 -0.562590 0.485777 25 6 0 -2.502020 3.882726 -0.366630 26 6 0 5.147609 -0.634694 1.239426 27 6 0 4.038698 -0.100023 -0.839156 28 6 0 6.363905 -0.254384 0.695922 29 6 0 5.250894 0.282076 -1.393944 30 6 0 6.424473 0.208624 -0.628836 31 6 0 7.675801 0.602177 -1.193245 32 1 0 -1.523237 -1.993584 1.050588 33 1 0 -0.428121 1.026553 1.209576 34 1 0 -1.942746 0.467588 1.940293 35 1 0 -0.195821 -2.137078 -1.700316 36 1 0 -1.827935 -2.715133 -1.315531 37 1 0 -0.419943 -3.483363 -0.571286 38 1 0 -1.118188 1.265007 -1.333660 39 1 0 -2.932861 0.219423 -2.472414 40 1 0 -5.961699 -1.762663 0.900337 41 1 0 -5.306020 -0.242307 -3.065781 42 1 0 -3.592085 2.413134 2.212625 43 1 0 3.106035 -1.332971 3.195684 44 1 0 -2.437385 4.659637 -1.113208 45 1 0 5.125918 -0.997228 2.259427 46 1 0 3.133519 -0.043113 -1.427846 47 1 0 7.267997 -0.316571 1.288610 48 1 0 5.294035 0.638467 -2.415779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411755 0.000000 3 F 8.784860 4.691504 0.000000 4 O 4.662136 4.301214 6.313393 0.000000 5 N 5.119884 3.892040 6.347389 2.916809 0.000000 6 N 2.568615 5.320929 8.759993 3.193805 4.832746 7 N 5.936850 5.029482 6.806343 2.771261 1.361535 8 N 7.207629 5.370528 6.686587 4.756667 2.190969 9 N 9.362856 12.898562 15.890446 9.654346 11.122610 10 C 3.894029 2.918232 5.697239 1.417641 2.503262 11 C 2.847303 3.019446 6.383966 2.416843 3.876418 12 C 3.716569 3.096543 6.436107 2.419818 1.458433 13 C 5.049638 2.384663 4.153297 2.428507 3.002861 14 C 3.930792 3.947085 6.360533 2.865031 5.074435 15 C 1.764693 4.113712 7.867311 3.064423 4.333098 16 C 5.238841 1.365884 3.599085 3.749725 3.675671 17 C 6.311104 3.628381 3.623167 2.749859 3.671200 18 C 2.549483 6.263836 10.028068 4.472376 5.690632 19 C 6.543060 2.338198 2.353487 4.879901 4.718513 20 C 7.450266 4.120397 2.363982 4.139396 4.711512 21 C 6.036879 4.182622 6.282222 4.183100 1.346230 22 C 1.722591 6.011139 10.198586 5.204235 5.912321 23 C 7.520190 3.594078 1.354269 4.998274 5.129175 24 C 3.994072 7.657854 11.198641 5.280595 6.645724 25 C 7.094280 5.739871 6.959205 4.004127 2.104508 26 C 4.711063 8.744624 12.499491 6.651549 7.785028 27 C 5.001055 8.106313 11.163552 5.012829 6.718851 28 C 6.087407 10.030716 13.616543 7.584113 8.804835 29 C 6.316756 9.477929 12.396381 6.190675 7.874650 30 C 6.785254 10.367539 13.576708 7.391785 8.851108 31 C 8.208650 11.763044 14.844122 8.619667 10.087738 32 H 2.765817 2.222844 6.096474 3.323187 4.159652 33 H 3.262974 3.967736 7.489003 2.633625 2.070729 34 H 3.512118 2.453306 6.360385 3.369911 2.065593 35 H 4.413685 4.842176 6.909681 2.592383 5.240855 36 H 4.791749 3.728629 5.413835 3.153013 5.234561 37 H 3.819144 4.412416 7.036113 3.891900 5.979840 38 H 5.251192 4.698563 6.452166 0.974130 2.415845 39 H 6.543757 4.508770 4.500989 2.329153 3.778848 40 H 6.926979 2.568327 2.614680 5.852179 5.458754 41 H 8.412730 5.202597 2.604731 4.753407 5.463537 42 H 5.986807 3.814671 6.231435 4.859371 2.135730 43 H 2.452589 6.825552 11.156547 6.246773 6.735965 44 H 8.008198 6.744874 7.524490 4.603843 3.144960 45 H 4.434938 8.705657 12.722291 7.138669 8.034800 46 H 4.944758 7.501477 10.255012 4.090238 6.060041 47 H 6.778652 10.880724 14.602156 8.619691 9.712186 48 H 7.141195 9.963260 12.527797 6.345066 8.172612 6 7 8 9 10 6 N 0.000000 7 N 5.066966 0.000000 8 N 6.966615 2.250770 0.000000 9 N 7.633351 10.648818 12.643763 0.000000 10 C 3.277285 3.031226 4.536856 10.466839 0.000000 11 C 2.508066 4.491669 5.998300 10.087041 1.575250 12 C 3.635618 2.448026 3.619437 10.520776 1.554682 13 C 4.716113 3.580422 4.541186 11.917810 1.544105 14 C 3.050930 5.446919 7.094819 10.154836 2.577667 15 C 1.296416 4.883500 6.522807 8.890336 2.585808 16 C 5.535179 4.562546 4.992301 12.993825 2.588701 17 C 5.571145 3.812029 4.766935 12.340366 2.559892 18 C 1.383506 5.959191 7.761101 6.868474 4.495321 19 C 6.865084 5.514643 5.595860 14.291438 3.880881 20 C 6.896198 4.893583 5.386314 13.690397 3.857097 21 C 6.096175 2.206713 1.325556 12.307104 3.632123 22 C 2.316024 6.450360 7.967082 7.767823 4.861393 23 C 7.427965 5.621918 5.750932 14.582843 4.342972 24 C 2.467719 6.666141 8.593577 5.394247 5.615420 25 C 6.377740 1.323793 1.358261 11.646941 4.184972 26 C 3.753871 7.852563 9.673164 4.829007 6.904760 27 C 2.860243 6.466282 8.560891 4.829972 5.689927 28 C 4.894835 8.710507 10.590594 3.506856 8.012718 29 C 4.245985 7.479832 9.581795 3.506551 6.988969 30 C 5.098924 8.549819 10.554705 2.584903 8.056224 31 C 6.494237 9.680845 11.684773 1.156876 9.376737 32 H 3.327586 5.028017 6.190741 10.958494 2.150085 33 H 2.997252 2.725340 4.153220 9.555841 2.163623 34 H 4.154515 3.319276 3.931236 11.231040 2.200380 35 H 2.842678 5.346869 7.225308 9.396833 2.866038 36 H 4.091155 5.612840 7.079575 11.133159 2.791028 37 H 3.266242 6.437005 8.050934 10.175775 3.520394 38 H 3.839469 1.913422 4.009130 9.818228 1.956733 39 H 5.379110 3.547331 4.861626 11.671956 2.724614 40 H 7.577536 6.380671 6.229362 15.111537 4.741361 41 H 7.647786 5.425944 5.903644 14.114399 4.723659 42 H 6.482164 3.235862 2.152583 12.960452 4.031227 43 H 3.358349 7.302881 8.706247 7.729465 5.877798 44 H 7.058078 2.105172 2.155346 11.749557 5.025765 45 H 4.108647 8.268436 9.940789 5.627658 7.187797 46 H 2.492823 5.724040 7.896551 5.643064 4.916508 47 H 5.855559 9.660267 11.467038 3.492105 8.987370 48 H 4.875913 7.613398 9.765777 3.491520 7.316862 11 12 13 14 15 11 C 0.000000 12 C 2.566301 0.000000 13 C 2.539248 2.554564 0.000000 14 C 1.539357 3.936584 3.074752 0.000000 15 C 1.512535 2.946559 3.902982 2.502490 0.000000 16 C 3.127080 3.181995 1.395176 3.734773 4.489145 17 C 3.622237 3.630319 1.399657 3.706247 4.974010 18 C 3.695372 4.519313 5.965060 4.307620 2.231522 19 C 4.415545 4.476733 2.455714 4.756277 5.828230 20 C 4.785087 4.810912 2.446437 4.730464 6.218499 21 C 4.964994 2.546399 3.715395 6.187387 5.489509 22 C 3.931523 4.646151 6.242416 4.776854 2.450836 23 C 5.077462 5.124723 2.799039 5.152647 6.549372 24 C 4.966804 5.651469 7.113489 5.368166 3.598874 25 C 5.697662 3.500811 4.409031 6.649059 6.154357 26 C 6.191710 6.797420 8.408949 6.630680 4.741915 27 C 5.265249 5.904829 7.144693 5.443892 4.149157 28 C 7.390010 7.931493 9.523320 7.716091 5.993659 29 C 6.630235 7.178892 8.423400 6.719204 5.535345 30 C 7.585783 8.105270 9.536930 7.761329 6.332849 31 C 8.961848 9.428893 10.840944 9.070714 7.743548 32 H 1.091373 2.829507 2.647008 2.146053 2.104628 33 H 2.779110 1.090149 3.486033 4.159657 2.572492 34 H 2.815141 1.087220 2.827885 4.282429 3.212381 35 H 2.177268 4.234117 3.550269 1.088927 2.772137 36 H 2.179655 4.266544 2.697071 1.091394 3.455577 37 H 2.166202 4.726193 4.012390 1.091866 2.721409 38 H 3.246724 2.425531 2.773952 3.829723 3.781181 39 H 3.846616 3.835032 2.134330 3.797200 5.030563 40 H 5.105016 5.177181 3.429537 5.493230 6.449949 41 H 5.680700 5.700366 3.429128 5.468353 7.084865 42 H 5.166528 2.887359 3.978454 6.465256 5.706349 43 H 4.962917 5.522270 7.242028 5.812969 3.508523 44 H 6.543324 4.483557 5.227204 7.369819 6.975172 45 H 6.368307 6.970844 8.666488 6.920045 4.865767 46 H 4.628882 5.303203 6.309028 4.709740 3.754263 47 H 8.322173 8.832866 10.502323 8.679955 6.884414 48 H 7.097609 7.605262 8.677228 7.059842 6.166825 16 17 18 19 20 16 C 0.000000 17 C 2.368407 0.000000 18 C 6.674131 6.897654 0.000000 19 C 1.384745 2.784503 8.030457 0.000000 20 C 2.755080 1.392410 8.224059 2.425189 0.000000 21 C 4.017726 4.295307 6.879166 4.794689 5.030609 22 C 6.688608 7.363997 1.372284 8.037604 8.623355 23 C 2.363024 2.384290 8.693996 1.385279 1.384453 24 C 7.961057 7.890561 1.474329 9.309220 9.250835 25 C 5.213117 4.450760 7.219946 5.939806 5.262952 26 C 9.173853 9.248948 2.512061 10.534523 10.605447 27 C 8.178400 7.691219 2.494412 9.479532 9.055539 28 C 10.379781 10.255790 3.784266 11.733695 11.625880 29 C 9.508182 8.870341 3.773496 10.792940 10.225489 30 C 10.537386 10.093316 4.283590 11.858775 11.460715 31 C 11.887907 11.317176 5.711608 13.195745 12.676126 32 H 2.702886 3.906881 4.312668 3.946020 4.867194 33 H 4.186620 4.500520 3.676026 5.519022 5.765995 34 H 2.949376 4.088220 4.901330 4.210140 5.089559 35 H 4.485615 3.912548 4.143386 5.499440 5.029572 36 H 3.242442 3.098744 5.374745 4.026157 3.902705 37 H 4.432372 4.711179 4.305556 5.392564 5.627478 38 H 4.089305 2.913116 4.994989 5.147075 4.246573 39 H 3.349669 1.081272 6.719677 3.865754 2.142493 40 H 2.152725 3.866284 8.663670 1.081843 3.410036 41 H 3.837472 2.164012 9.000719 3.399932 1.082454 42 H 3.907498 4.738993 7.198625 4.599345 5.335316 43 H 7.608804 8.399260 2.216288 8.946284 9.646136 44 H 6.116222 5.042572 7.891186 6.759020 5.777355 45 H 9.287441 9.628862 2.741088 10.649045 10.959047 46 H 7.426570 6.741886 2.688994 8.684550 8.095000 47 H 11.305723 11.280842 4.655083 12.667416 12.649361 48 H 9.853000 8.959354 4.639779 11.085445 10.283328 21 22 23 24 25 21 C 0.000000 22 C 6.945710 0.000000 23 C 5.227011 8.889663 0.000000 24 C 7.865701 2.539507 9.860054 0.000000 25 C 2.105715 7.648265 5.931594 7.892607 0.000000 26 C 8.934332 3.023470 11.160533 1.405267 9.027919 27 C 8.001312 3.783083 9.839965 1.405361 7.672455 28 C 9.966034 4.406930 12.277074 2.428997 9.841205 29 C 9.136338 4.962568 11.085262 2.429738 8.609746 30 C 10.063988 5.220778 12.250270 2.809347 9.656607 31 C 11.285524 6.624193 13.527812 4.237373 10.725359 32 H 5.032067 4.214758 4.853151 5.698550 6.123523 33 H 3.203235 3.851772 6.162613 4.726262 3.865644 34 H 2.659370 4.724536 5.108679 6.169542 4.159068 35 H 6.459114 4.906629 5.699096 4.955786 6.582957 36 H 6.221565 5.796998 4.280815 6.435950 6.699743 37 H 7.068343 4.633948 5.900737 5.372599 7.657428 38 H 3.643239 5.722766 5.173185 5.698796 3.114898 39 H 4.573674 7.371828 3.365942 7.544886 4.247321 40 H 5.374558 8.521552 2.161103 10.006299 6.741291 41 H 5.755775 9.502074 2.144189 9.931982 5.671308 42 H 1.079018 7.065411 5.249980 8.302239 3.162357 43 H 7.683923 1.078315 9.859718 2.944946 8.446529 44 H 3.148715 8.434943 6.577628 8.414426 1.079419 45 H 9.107666 2.724205 11.392440 2.164588 9.428444 46 H 7.379644 4.056918 8.946573 2.149662 6.949654 47 H 10.828950 5.061357 13.261465 3.409296 10.762302 48 H 9.440935 5.903355 11.247069 3.410469 8.689228 26 27 28 29 30 26 C 0.000000 27 C 2.415794 0.000000 28 C 1.385426 2.790497 0.000000 29 C 2.790300 1.386798 2.427781 0.000000 30 C 2.414947 2.414833 1.404645 1.402881 0.000000 31 C 3.720147 3.721153 2.454327 2.454163 1.428027 32 H 6.810465 6.171858 8.084405 7.552696 8.416429 33 H 5.818024 5.041721 6.930819 6.291564 7.141906 34 H 7.209673 6.620060 8.430312 7.930953 8.756589 35 H 6.281042 4.777273 7.233014 5.967652 7.104835 36 H 7.714548 6.440739 8.786778 7.687603 8.781922 37 H 6.510855 5.603412 7.619233 6.856653 7.776896 38 H 7.034902 5.357361 7.899966 6.444765 7.648821 39 H 8.933156 7.167442 9.833245 8.254749 9.537222 40 H 11.171573 10.285823 12.419227 11.626132 12.634936 41 H 11.312256 9.607386 12.261227 10.701330 11.989434 42 H 9.306913 8.594079 10.418147 9.785042 10.642613 43 H 2.912484 4.320875 4.245689 5.317282 5.292967 44 H 9.544472 8.041711 10.241252 8.851637 9.928678 45 H 1.082730 3.404151 2.128139 3.872901 3.388567 46 H 3.394240 1.081269 3.871746 2.142469 3.395905 47 H 2.144683 3.873326 1.082834 3.409279 2.159621 48 H 3.873358 2.146387 3.409470 1.083061 2.157735 31 32 33 34 35 31 C 0.000000 32 H 9.818099 0.000000 33 H 8.463285 3.216486 0.000000 34 H 10.116997 2.650458 1.772139 0.000000 35 H 8.350034 3.057793 4.304648 4.805212 0.000000 36 H 10.066802 2.492387 4.726083 4.554479 1.773698 37 H 9.089529 2.463164 4.848802 4.923106 1.771277 38 H 8.820051 4.057969 2.645959 3.469083 3.543922 39 H 10.692356 4.392719 4.525729 4.529226 3.693322 40 H 13.998463 4.447004 6.204501 4.712484 6.336319 41 H 13.143333 5.858405 6.609279 6.072589 5.618611 42 H 11.909861 5.004960 3.597135 2.565080 6.895662 43 H 6.624972 5.144707 4.690655 5.505290 5.959837 44 H 10.897059 7.055708 4.757285 5.209780 7.180852 45 H 4.580496 6.831199 6.003768 7.225895 6.730507 46 H 4.593883 5.624265 4.559108 6.113399 3.942516 47 H 2.677687 8.952923 7.812840 9.267006 8.243573 48 H 2.677445 8.088176 6.785048 8.448406 6.193065 36 37 38 39 40 36 H 0.000000 37 H 1.768197 0.000000 38 H 4.042967 4.859607 0.000000 39 H 3.342284 4.862065 2.383913 0.000000 40 H 4.785946 5.986447 6.133280 4.947522 0.000000 41 H 4.612518 6.371868 4.775999 2.489410 4.297847 42 H 6.469872 7.251299 4.473757 5.215030 4.977394 43 H 6.826822 5.589881 6.716287 8.426478 9.363603 44 H 7.402675 8.406676 3.648615 4.669950 7.597440 45 H 8.005473 6.704504 7.550950 9.424144 11.196798 46 H 5.636341 5.019573 4.449389 6.161252 9.544647 47 H 9.760668 8.520106 8.927810 10.885316 13.314158 48 H 7.948562 7.282938 6.533004 8.237756 11.977212 41 42 43 44 45 41 H 0.000000 42 H 6.152277 0.000000 43 H 10.543157 7.737217 0.000000 44 H 6.005886 4.176275 9.230785 0.000000 45 H 11.736826 9.361429 2.251495 10.028875 0.000000 46 H 8.599322 8.032431 4.800158 7.297248 4.298369 47 H 13.306846 11.235946 4.689555 11.168071 2.448322 48 H 10.656427 10.175200 6.337383 8.811432 4.955937 46 47 48 46 H 0.000000 47 H 4.954576 0.000000 48 H 2.471515 4.304779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651655 0.0620559 0.0586609 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 3071.0098782040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.014511 -0.015846 -0.014455 Rot= 0.999999 0.000870 0.000285 -0.001035 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= 43001388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2363 2277. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2860 2665. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82415272 A.U. after 15 cycles NFock= 15 Conv=0.89D-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 0.000223523 -0.000026700 -0.000517805 2 9 -0.001061486 0.001667148 0.000120350 3 9 -0.001475844 -0.000318908 -0.000359047 4 8 0.000766964 -0.002962942 -0.000101142 5 7 -0.000924068 0.000771264 0.000444138 6 7 0.000942046 0.000500367 -0.000601496 7 7 -0.000290532 0.000291969 -0.000741740 8 7 -0.001023937 0.001972569 0.000226249 9 7 0.000308040 0.000056877 -0.000089347 10 6 -0.000097725 -0.001523328 -0.000402415 11 6 0.000053259 0.000552300 0.000363724 12 6 0.000855726 -0.000845304 -0.000771113 13 6 -0.000107540 0.000154637 -0.000238049 14 6 0.000160681 0.000455412 0.000131935 15 6 -0.000604391 -0.000064368 0.000573819 16 6 0.000154211 -0.000155569 0.000771090 17 6 0.000302371 0.000724471 0.000969361 18 6 -0.000071016 -0.000259097 -0.000464788 19 6 -0.000609705 0.000019538 -0.000251544 20 6 -0.000878317 -0.000073009 -0.000227560 21 6 0.000881454 -0.000550559 -0.001441542 22 6 -0.000352187 0.000005209 0.000364299 23 6 0.002253131 0.000474498 0.000559288 24 6 -0.000477545 0.000073402 -0.000270235 25 6 -0.000536655 -0.001336288 0.001998306 26 6 0.000032102 -0.000019150 0.000079530 27 6 -0.000151029 -0.000378846 0.000811738 28 6 0.000187384 0.000092746 -0.000179546 29 6 0.000221303 0.000150417 -0.000247987 30 6 0.000131458 -0.000051592 0.000209328 31 6 -0.000352859 -0.000028955 -0.000000194 32 1 0.001250162 0.000206266 -0.000639741 33 1 0.000008056 -0.000057691 0.000399277 34 1 -0.000631346 -0.000256691 0.000405405 35 1 0.000062629 -0.000068786 -0.000391383 36 1 0.000098585 -0.000015775 -0.000068773 37 1 0.000091422 -0.000012514 -0.000043396 38 1 0.001228127 0.001375292 0.000217082 39 1 -0.000407268 -0.000503214 -0.000420967 40 1 0.000082279 -0.000042189 -0.000020634 41 1 0.000155739 0.000017960 0.000040052 42 1 -0.000048689 0.000053740 -0.000155366 43 1 -0.000169994 0.000027123 0.000024256 44 1 -0.000078144 -0.000149713 0.000131702 45 1 0.000053589 0.000052299 -0.000120066 46 1 -0.000064772 0.000062634 -0.000153901 47 1 -0.000062335 -0.000004317 -0.000032812 48 1 -0.000026855 -0.000052630 0.000111661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962942 RMS 0.000638126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003527235 RMS 0.000745472 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= 3.46D-04 DEPred=-5.77D-04 R=-5.98D-01 Trust test=-5.98D-01 RLast= 3.96D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00213 0.00230 0.00251 0.00618 0.00674 Eigenvalues --- 0.00931 0.01108 0.01164 0.01339 0.01564 Eigenvalues --- 0.01595 0.01627 0.01695 0.01696 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 0.02435 Eigenvalues --- 0.02452 0.02491 0.02534 0.03497 0.04546 Eigenvalues --- 0.04825 0.04930 0.05378 0.05484 0.05623 Eigenvalues --- 0.05775 0.06308 0.06953 0.09356 0.12755 Eigenvalues --- 0.14786 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 0.17001 Eigenvalues --- 0.17131 0.18326 0.18682 0.21381 0.22026 Eigenvalues --- 0.22323 0.22698 0.23252 0.23605 0.23711 Eigenvalues --- 0.23918 0.23997 0.24489 0.24635 0.24986 Eigenvalues --- 0.24995 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25671 0.26654 0.27322 0.28308 Eigenvalues --- 0.28454 0.28614 0.31207 0.32149 0.34494 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35086 Eigenvalues --- 0.35259 0.35585 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36107 Eigenvalues --- 0.36230 0.37289 0.40731 0.41383 0.42121 Eigenvalues --- 0.42289 0.42740 0.43158 0.44815 0.45110 Eigenvalues --- 0.46387 0.46422 0.46722 0.46951 0.47349 Eigenvalues --- 0.47617 0.47894 0.48199 0.48454 0.50487 Eigenvalues --- 0.51282 0.52582 0.53201 0.54068 0.56799 Eigenvalues --- 0.60559 0.65425 1.30073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.43264584D-03. DidBck=T Rises=T En-DIIS coefs: 0.43613 0.56387 Iteration 1 RMS(Cart)= 0.08396329 RMS(Int)= 0.00212754 Iteration 2 RMS(Cart)= 0.00377761 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33479 -0.00050 0.00214 -0.00472 -0.00258 3.33220 R2 3.25522 -0.00042 0.00230 -0.00490 -0.00260 3.25262 R3 2.58115 -0.00061 0.00138 -0.00308 -0.00170 2.57945 R4 2.55920 0.00155 -0.00386 0.00844 0.00458 2.56378 R5 2.67895 0.00028 -0.00369 0.00728 0.00360 2.68255 R6 1.84084 0.00111 0.00000 0.00079 0.00079 1.84163 R7 2.57293 -0.00043 -0.00184 0.00324 0.00140 2.57433 R8 2.75604 0.00170 -0.00101 0.00363 0.00262 2.75866 R9 2.54401 -0.00007 0.00290 -0.00560 -0.00269 2.54131 R10 2.44987 0.00081 -0.00236 0.00496 0.00261 2.45248 R11 2.61445 -0.00028 -0.00202 0.00366 0.00164 2.61609 R12 2.50161 0.00042 0.00114 -0.00193 -0.00078 2.50082 R13 2.50494 0.00001 -0.00376 0.00718 0.00342 2.50836 R14 2.56674 -0.00072 -0.00177 0.00288 0.00110 2.56785 R15 2.18618 0.00032 -0.00088 0.00178 0.00090 2.18708 R16 2.97679 -0.00069 -0.00152 0.00190 0.00038 2.97717 R17 2.93792 0.00014 -0.00101 0.00212 0.00111 2.93904 R18 2.91794 0.00096 -0.00037 0.00197 0.00160 2.91954 R19 2.90896 0.00007 -0.00048 0.00101 0.00053 2.90950 R20 2.85828 -0.00038 -0.00144 0.00228 0.00085 2.85912 R21 2.06240 -0.00125 0.00111 -0.00347 -0.00236 2.06003 R22 2.06008 0.00006 0.00047 -0.00083 -0.00036 2.05973 R23 2.05455 0.00069 0.00090 -0.00098 -0.00008 2.05447 R24 2.63650 0.00083 -0.00051 0.00168 0.00117 2.63767 R25 2.64497 0.00007 -0.00060 0.00123 0.00063 2.64559 R26 2.05777 0.00030 -0.00012 0.00055 0.00043 2.05820 R27 2.06244 -0.00006 0.00020 -0.00045 -0.00025 2.06219 R28 2.06333 0.00003 0.00030 -0.00054 -0.00024 2.06309 R29 2.61679 0.00023 0.00013 -0.00007 0.00007 2.61686 R30 2.63127 0.00028 -0.00007 0.00034 0.00028 2.63155 R31 2.04331 -0.00016 0.00033 -0.00080 -0.00047 2.04284 R32 2.59324 0.00035 0.00037 -0.00045 -0.00009 2.59316 R33 2.78608 -0.00025 -0.00023 0.00018 -0.00005 2.78603 R34 2.61780 -0.00048 0.00029 -0.00095 -0.00066 2.61714 R35 2.04439 -0.00005 -0.00018 0.00029 0.00011 2.04450 R36 2.61624 -0.00053 0.00024 -0.00090 -0.00066 2.61557 R37 2.04554 -0.00009 -0.00018 0.00026 0.00007 2.04562 R38 2.03905 -0.00013 0.00027 -0.00064 -0.00038 2.03867 R39 2.03772 -0.00009 -0.00028 0.00044 0.00016 2.03788 R40 2.65557 0.00020 -0.00133 0.00270 0.00138 2.65695 R41 2.65575 -0.00052 -0.00190 0.00319 0.00129 2.65704 R42 2.03981 -0.00020 -0.00035 0.00046 0.00011 2.03992 R43 2.61808 0.00020 0.00053 -0.00086 -0.00032 2.61775 R44 2.04606 -0.00013 0.00058 -0.00124 -0.00066 2.04540 R45 2.62067 0.00028 0.00067 -0.00107 -0.00040 2.62027 R46 2.04330 0.00014 0.00074 -0.00127 -0.00053 2.04278 R47 2.65439 -0.00018 -0.00134 0.00242 0.00108 2.65547 R48 2.04626 -0.00007 0.00015 -0.00035 -0.00021 2.04605 R49 2.65106 -0.00002 -0.00094 0.00178 0.00084 2.65190 R50 2.04669 -0.00013 0.00003 -0.00020 -0.00016 2.04653 R51 2.69858 0.00000 0.00186 -0.00356 -0.00169 2.69689 A1 1.55848 0.00006 -0.00184 0.00354 0.00170 1.56018 A2 1.89132 0.00106 0.00119 0.00019 0.00139 1.89270 A3 2.10206 0.00257 0.00034 0.00320 0.00354 2.10560 A4 1.90529 -0.00054 -0.00095 0.00096 0.00002 1.90531 A5 2.27583 -0.00203 0.00061 -0.00417 -0.00356 2.27228 A6 1.96716 -0.00042 0.00104 -0.00251 -0.00147 1.96569 A7 1.80106 -0.00071 -0.00339 0.00536 0.00197 1.80304 A8 1.80397 -0.00179 -0.00437 0.00541 0.00105 1.80502 A9 1.87787 -0.00321 -0.00407 -0.00043 -0.00451 1.87336 A10 1.90089 0.00246 0.00132 0.00264 0.00397 1.90486 A11 1.92140 0.00089 0.00303 -0.00187 0.00116 1.92256 A12 1.92252 0.00021 -0.00010 -0.00067 -0.00077 1.92175 A13 1.90204 0.00318 0.00095 0.00549 0.00644 1.90848 A14 1.93819 -0.00353 -0.00121 -0.00504 -0.00625 1.93194 A15 1.94957 -0.00029 -0.00272 0.00400 0.00130 1.95087 A16 1.98486 -0.00018 -0.00344 0.00499 0.00157 1.98644 A17 1.85084 0.00050 0.00237 -0.00117 0.00119 1.85203 A18 1.92270 0.00008 -0.00192 0.00236 0.00047 1.92316 A19 1.88700 0.00011 0.00494 -0.00789 -0.00296 1.88404 A20 1.86286 -0.00019 0.00162 -0.00362 -0.00201 1.86085 A21 1.96036 0.00221 0.00062 0.00274 0.00334 1.96371 A22 1.88160 0.00037 0.00413 -0.00135 0.00275 1.88435 A23 1.87754 -0.00175 -0.00209 -0.00421 -0.00630 1.87124 A24 1.89376 -0.00021 -0.00204 0.00765 0.00560 1.89936 A25 1.94719 -0.00088 -0.00190 -0.00166 -0.00355 1.94364 A26 1.90163 0.00027 0.00156 -0.00346 -0.00189 1.89974 A27 2.15340 0.00049 0.00062 -0.00041 0.00017 2.15357 A28 2.10741 0.00006 -0.00061 0.00130 0.00065 2.10806 A29 2.02223 -0.00055 0.00001 -0.00066 -0.00067 2.02156 A30 1.93211 0.00034 -0.00408 0.00854 0.00446 1.93657 A31 1.93285 0.00007 0.00042 -0.00066 -0.00023 1.93262 A32 1.91383 -0.00002 0.00146 -0.00280 -0.00134 1.91249 A33 1.90030 -0.00022 0.00071 -0.00192 -0.00121 1.89909 A34 1.89588 -0.00015 0.00057 -0.00144 -0.00086 1.89502 A35 1.88792 -0.00002 0.00102 -0.00198 -0.00096 1.88696 A36 1.97582 0.00020 0.00074 -0.00107 -0.00033 1.97549 A37 2.10222 -0.00037 0.00090 -0.00232 -0.00141 2.10080 A38 2.20442 0.00017 -0.00147 0.00302 0.00155 2.20597 A39 2.08497 0.00056 -0.00034 0.00147 0.00111 2.08609 A40 2.03217 -0.00057 0.00033 -0.00150 -0.00118 2.03098 A41 2.16602 0.00002 0.00002 0.00007 0.00009 2.16611 A42 2.13588 0.00031 -0.00038 0.00125 0.00087 2.13675 A43 2.06180 0.00043 -0.00259 0.00602 0.00343 2.06522 A44 2.08550 -0.00075 0.00295 -0.00727 -0.00432 2.08118 A45 1.99611 0.00011 -0.00036 0.00084 0.00048 1.99659 A46 2.08372 -0.00030 -0.00383 0.00688 0.00305 2.08676 A47 2.20336 0.00018 0.00419 -0.00772 -0.00353 2.19983 A48 2.04368 0.00004 0.00085 -0.00158 -0.00073 2.04295 A49 2.11309 -0.00007 0.00041 -0.00092 -0.00051 2.11258 A50 2.12641 0.00003 -0.00126 0.00250 0.00124 2.12765 A51 2.06517 -0.00007 0.00136 -0.00282 -0.00147 2.06370 A52 2.11956 -0.00010 0.00085 -0.00183 -0.00098 2.11859 A53 2.09845 0.00018 -0.00221 0.00465 0.00244 2.10090 A54 1.92292 0.00146 0.00340 -0.00416 -0.00076 1.92215 A55 2.14776 -0.00065 -0.00067 0.00028 -0.00039 2.14737 A56 2.21250 -0.00080 -0.00273 0.00386 0.00113 2.21363 A57 1.92716 0.00005 0.00043 -0.00082 -0.00039 1.92677 A58 2.10300 -0.00016 0.00036 -0.00099 -0.00064 2.10236 A59 2.25301 0.00011 -0.00078 0.00181 0.00103 2.25404 A60 2.06686 -0.00013 0.00060 -0.00128 -0.00068 2.06617 A61 2.08296 -0.00012 0.00124 -0.00250 -0.00126 2.08170 A62 2.13337 0.00025 -0.00185 0.00379 0.00194 2.13531 A63 2.11972 0.00038 0.00359 -0.00626 -0.00268 2.11704 A64 2.09480 -0.00023 -0.00339 0.00613 0.00275 2.09755 A65 2.06866 -0.00016 -0.00020 0.00013 -0.00007 2.06859 A66 1.99150 0.00159 0.00532 -0.00760 -0.00227 1.98923 A67 2.12920 -0.00075 -0.00216 0.00294 0.00078 2.12997 A68 2.16248 -0.00083 -0.00316 0.00466 0.00150 2.16398 A69 2.11197 0.00008 0.00015 -0.00014 0.00000 2.11197 A70 2.10080 0.00001 -0.00071 0.00141 0.00070 2.10150 A71 2.07040 -0.00009 0.00056 -0.00125 -0.00070 2.06970 A72 2.11119 0.00014 -0.00097 0.00205 0.00108 2.11227 A73 2.07824 0.00004 -0.00273 0.00536 0.00262 2.08087 A74 2.09375 -0.00018 0.00370 -0.00741 -0.00370 2.09004 A75 2.09247 0.00001 0.00137 -0.00258 -0.00121 2.09125 A76 2.09730 -0.00002 0.00154 -0.00298 -0.00144 2.09586 A77 2.09341 0.00001 -0.00291 0.00556 0.00265 2.09606 A78 2.09280 0.00004 0.00246 -0.00464 -0.00218 2.09062 A79 2.09777 -0.00004 0.00030 -0.00065 -0.00035 2.09742 A80 2.09262 0.00000 -0.00276 0.00529 0.00253 2.09515 A81 2.08927 -0.00011 -0.00281 0.00519 0.00239 2.09165 A82 2.09600 0.00013 0.00090 -0.00154 -0.00063 2.09536 A83 2.09792 -0.00002 0.00190 -0.00366 -0.00176 2.09617 A84 3.14243 -0.00012 -0.00124 -0.00017 -0.00141 3.14102 A85 3.14043 0.00004 0.00042 0.00003 0.00045 3.14088 D1 0.00753 0.00007 0.00068 0.00033 0.00101 0.00854 D2 3.11054 0.00004 0.00572 -0.00953 -0.00381 3.10673 D3 -0.00345 -0.00011 -0.00190 0.00125 -0.00065 -0.00409 D4 3.13321 -0.00006 -0.00094 0.00051 -0.00043 3.13278 D5 -2.77175 0.00169 0.01894 -0.01329 0.00566 -2.76609 D6 -0.68806 0.00146 0.01723 -0.01287 0.00436 -0.68369 D7 1.44084 -0.00075 0.01851 -0.01859 -0.00008 1.44077 D8 3.13590 0.00013 -0.00036 0.00234 0.00199 3.13789 D9 -0.00660 0.00022 0.00332 -0.00246 0.00087 -0.00573 D10 -1.02305 -0.00065 0.00037 -0.00556 -0.00518 -1.02824 D11 1.06239 0.00065 0.00093 0.00468 0.00561 1.06800 D12 3.11076 0.00025 0.00382 -0.00230 0.00151 3.11227 D13 2.11967 -0.00077 -0.00420 0.00040 -0.00380 2.11587 D14 -2.07808 0.00054 -0.00364 0.01063 0.00699 -2.07109 D15 -0.02971 0.00013 -0.00076 0.00365 0.00290 -0.02681 D16 0.00324 -0.00028 -0.00355 0.00197 -0.00157 0.00167 D17 -3.13314 -0.00011 -0.00383 0.00508 0.00125 -3.13189 D18 -3.13938 -0.00017 0.00062 -0.00346 -0.00283 3.14097 D19 0.00742 -0.00001 0.00034 -0.00036 -0.00001 0.00741 D20 -0.00942 -0.00001 0.00074 -0.00181 -0.00106 -0.01049 D21 -3.10974 0.00004 -0.00470 0.00889 0.00418 -3.10556 D22 0.00682 -0.00008 -0.00231 0.00287 0.00057 0.00738 D23 -3.13405 0.00000 -0.00013 0.00058 0.00046 -3.13359 D24 0.00800 -0.00008 -0.00208 0.00215 0.00007 0.00807 D25 -3.13837 -0.00003 -0.00208 0.00328 0.00120 -3.13717 D26 0.00155 0.00021 0.00211 -0.00060 0.00151 0.00306 D27 3.13769 0.00004 0.00241 -0.00387 -0.00145 3.13624 D28 -0.00618 -0.00008 0.00005 -0.00102 -0.00098 -0.00716 D29 3.14029 -0.00013 0.00004 -0.00217 -0.00214 3.13816 D30 -0.93881 0.00028 0.03547 -0.04916 -0.01369 -0.95250 D31 1.25087 0.00000 0.02796 -0.03867 -0.01071 1.24016 D32 -2.99066 -0.00001 0.02957 -0.04111 -0.01154 -3.00220 D33 -3.00865 -0.00090 0.03633 -0.05171 -0.01537 -3.02403 D34 -0.81897 -0.00117 0.02882 -0.04122 -0.01240 -0.83137 D35 1.22269 -0.00118 0.03043 -0.04366 -0.01323 1.20946 D36 1.14418 0.00128 0.03728 -0.04859 -0.01131 1.13287 D37 -2.94932 0.00101 0.02977 -0.03810 -0.00833 -2.95766 D38 -0.90767 0.00100 0.03138 -0.04054 -0.00916 -0.91683 D39 1.07986 0.00264 0.04308 0.01674 0.05982 1.13968 D40 -0.99847 0.00097 0.03891 0.01172 0.05062 -0.94785 D41 -3.09356 0.00131 0.03947 0.01205 0.05152 -3.04205 D42 3.13553 0.00032 0.03887 0.01740 0.05627 -3.09139 D43 1.05720 -0.00134 0.03470 0.01238 0.04706 1.10426 D44 -1.03789 -0.00100 0.03526 0.01271 0.04796 -0.98993 D45 -1.03884 0.00215 0.03920 0.02053 0.05975 -0.97909 D46 -3.11717 0.00048 0.03504 0.01551 0.05054 -3.06663 D47 1.07093 0.00082 0.03559 0.01584 0.05144 1.12237 D48 3.09043 0.00076 0.06418 0.04850 0.11268 -3.08008 D49 -0.03193 0.00005 0.06236 0.03375 0.09611 0.06418 D50 1.03472 0.00224 0.06679 0.04685 0.11363 1.14835 D51 -2.08764 0.00154 0.06497 0.03210 0.09706 -1.99057 D52 -1.08613 0.00213 0.06706 0.04727 0.11434 -0.97179 D53 2.07470 0.00142 0.06525 0.03252 0.09777 2.17247 D54 1.13838 -0.00034 -0.00754 0.00769 0.00014 1.13852 D55 -0.97111 -0.00033 -0.00601 0.00484 -0.00117 -0.97228 D56 -3.05326 -0.00033 -0.00847 0.00948 0.00101 -3.05225 D57 -1.08524 0.00006 0.00051 -0.00382 -0.00331 -1.08855 D58 3.08845 0.00007 0.00205 -0.00667 -0.00462 3.08384 D59 1.00630 0.00007 -0.00041 -0.00203 -0.00244 1.00387 D60 -3.11483 0.00018 -0.00320 0.00373 0.00053 -3.11430 D61 1.05887 0.00019 -0.00167 0.00088 -0.00078 1.05808 D62 -1.02328 0.00019 -0.00412 0.00552 0.00140 -1.02188 D63 1.92554 0.00032 0.00007 0.00285 0.00293 1.92847 D64 -1.26006 0.00028 0.00588 -0.00851 -0.00263 -1.26269 D65 -2.15374 -0.00015 -0.00773 0.01402 0.00629 -2.14746 D66 0.94384 -0.00018 -0.00192 0.00266 0.00073 0.94457 D67 -0.10911 -0.00008 -0.00195 0.00384 0.00189 -0.10722 D68 2.98848 -0.00011 0.00385 -0.00753 -0.00367 2.98481 D69 0.00387 0.00076 0.00540 -0.00176 0.00365 0.00752 D70 -3.13020 -0.00029 -0.00005 -0.00804 -0.00808 -3.13828 D71 3.12710 0.00144 0.00713 0.01234 0.01948 -3.13661 D72 -0.00698 0.00039 0.00168 0.00607 0.00774 0.00076 D73 3.13104 0.00019 -0.00052 0.00716 0.00664 3.13768 D74 -0.00620 0.00060 0.00247 0.00877 0.01125 0.00505 D75 0.00730 -0.00048 -0.00221 -0.00653 -0.00874 -0.00144 D76 -3.12995 -0.00007 0.00078 -0.00492 -0.00412 -3.13407 D77 -3.13185 -0.00108 -0.00545 -0.00794 -0.01339 3.13795 D78 0.00890 -0.00089 -0.00444 -0.00627 -0.01070 -0.00181 D79 0.00244 -0.00005 -0.00016 -0.00182 -0.00198 0.00045 D80 -3.14001 0.00014 0.00085 -0.00015 0.00070 -3.13931 D81 -0.00321 0.00023 0.00122 0.00287 0.00409 0.00088 D82 3.14033 0.00024 0.00085 0.00319 0.00404 -3.13882 D83 3.13397 -0.00018 -0.00184 0.00127 -0.00055 3.13343 D84 -0.00567 -0.00017 -0.00220 0.00159 -0.00060 -0.00627 D85 -0.00094 0.00013 0.00277 -0.00257 0.00020 -0.00074 D86 -3.13705 0.00007 0.00170 -0.00173 -0.00003 -3.13709 D87 3.13987 0.00004 0.00039 -0.00008 0.00032 3.14019 D88 0.00376 -0.00002 -0.00068 0.00076 0.00008 0.00384 D89 -3.02164 -0.00006 0.00054 -0.00247 -0.00194 -3.02358 D90 0.12180 -0.00007 0.00017 -0.00204 -0.00186 0.11994 D91 0.12077 0.00003 0.00301 -0.00507 -0.00206 0.11871 D92 -3.01897 0.00002 0.00265 -0.00464 -0.00199 -3.02096 D93 -3.14109 -0.00001 -0.00040 0.00075 0.00035 -3.14074 D94 0.00220 -0.00022 -0.00097 -0.00231 -0.00328 -0.00109 D95 0.00136 -0.00021 -0.00142 -0.00094 -0.00235 -0.00099 D96 -3.13854 -0.00042 -0.00199 -0.00399 -0.00599 3.13866 D97 3.14150 -0.00008 -0.00011 -0.00130 -0.00141 3.14009 D98 -0.00180 0.00013 0.00046 0.00179 0.00226 0.00045 D99 -0.00202 -0.00008 0.00025 -0.00161 -0.00136 -0.00338 D100 3.13787 0.00013 0.00082 0.00147 0.00230 3.14017 D101 -3.13509 -0.00001 0.00010 -0.00036 -0.00026 -3.13535 D102 0.01389 -0.00001 0.00122 -0.00240 -0.00118 0.01271 D103 0.00468 0.00000 0.00046 -0.00078 -0.00033 0.00435 D104 -3.12952 0.00000 0.00158 -0.00283 -0.00125 -3.13077 D105 3.13624 0.00001 -0.00036 0.00077 0.00041 3.13665 D106 -0.00424 0.00001 -0.00071 0.00158 0.00087 -0.00337 D107 -0.00356 -0.00001 -0.00071 0.00120 0.00048 -0.00307 D108 3.13915 0.00000 -0.00107 0.00201 0.00094 3.14009 D109 -0.00260 0.00000 0.00001 -0.00002 -0.00001 -0.00261 D110 -3.14039 0.00000 0.00050 -0.00084 -0.00034 -3.14073 D111 3.13172 -0.00000 -0.00109 0.00200 0.00090 3.13263 D112 -0.00606 0.00000 -0.00061 0.00118 0.00057 -0.00549 D113 0.00038 0.00001 0.00050 -0.00081 -0.00030 0.00008 D114 -3.13961 -0.00000 -0.00011 0.00014 0.00004 -3.13957 D115 3.14085 -0.00000 0.00086 -0.00161 -0.00076 3.14009 D116 0.00086 -0.00001 0.00025 -0.00066 -0.00042 0.00044 D117 -0.00067 0.00000 -0.00023 0.00043 0.00019 -0.00047 D118 3.14122 0.00001 0.00042 -0.00060 -0.00018 3.14104 D119 3.13712 -0.00000 -0.00071 0.00123 0.00052 3.13764 D120 -0.00417 0.00001 -0.00005 0.00020 0.00015 -0.00403 D121 0.00177 -0.00000 -0.00002 -0.00002 -0.00004 0.00173 D122 -3.14012 -0.00001 -0.00068 0.00101 0.00034 -3.13978 D123 -3.14142 0.00001 0.00059 -0.00097 -0.00038 3.14138 D124 -0.00013 -0.00000 -0.00007 0.00006 -0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.505681 0.001800 NO RMS Displacement 0.084883 0.001200 NO Predicted change in Energy=-7.787727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.779661 -1.677431 2.571031 2 9 0 -3.620956 -1.099431 1.753482 3 9 0 -7.038491 -1.223045 -1.457873 4 8 0 -0.913014 0.318459 -1.277600 5 7 0 -2.178704 2.089159 0.728114 6 7 0 1.569466 -1.002414 0.222363 7 7 0 -1.839035 2.835218 -0.359920 8 7 0 -3.515674 3.824131 0.767063 9 7 0 8.731631 0.884149 -1.643890 10 6 0 -1.590557 -0.189438 -0.138264 11 6 0 -0.883068 -1.537700 0.266325 12 6 0 -1.480977 0.840910 1.021583 13 6 0 -3.070619 -0.470715 -0.480577 14 6 0 -0.822183 -2.526787 -0.912016 15 6 0 0.494961 -1.349692 0.861981 16 6 0 -4.006127 -0.909421 0.457828 17 6 0 -3.550276 -0.295776 -1.784146 18 6 0 2.685551 -0.958946 1.040262 19 6 0 -5.334738 -1.169570 0.166736 20 6 0 -4.875862 -0.543425 -2.131571 21 6 0 -3.180358 2.698994 1.386363 22 6 0 2.443212 -1.295944 2.348216 23 6 0 -5.741979 -0.977151 -1.142905 24 6 0 3.989382 -0.571281 0.471659 25 6 0 -2.671909 3.861738 -0.297411 26 6 0 5.169871 -0.649633 1.231350 27 6 0 4.073371 -0.109651 -0.853785 28 6 0 6.390750 -0.276860 0.693364 29 6 0 5.289568 0.265051 -1.404323 30 6 0 6.458599 0.184653 -0.632169 31 6 0 7.713636 0.570648 -1.191267 32 1 0 -1.501857 -1.981930 1.046151 33 1 0 -0.429157 1.074419 1.186389 34 1 0 -1.901658 0.446129 1.943065 35 1 0 -0.190649 -2.141821 -1.711527 36 1 0 -1.820402 -2.713887 -1.311271 37 1 0 -0.409502 -3.477990 -0.570248 38 1 0 -1.087280 1.275341 -1.338821 39 1 0 -2.858067 0.036242 -2.545211 40 1 0 -6.018520 -1.506309 0.934565 41 1 0 -5.228189 -0.404910 -3.145707 42 1 0 -3.617158 2.303194 2.289911 43 1 0 3.129589 -1.337541 3.178941 44 1 0 -2.664339 4.650979 -1.033829 45 1 0 5.141895 -1.010161 2.251538 46 1 0 3.172986 -0.046185 -1.448612 47 1 0 7.290687 -0.344005 1.291612 48 1 0 5.338089 0.620452 -2.426170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.513081 0.000000 3 F 8.806931 4.691229 0.000000 4 O 4.654104 4.304743 6.319035 0.000000 5 N 5.131810 3.646721 6.274293 2.959770 0.000000 6 N 2.568206 5.412413 8.773186 3.187052 4.884914 7 N 5.984317 4.808656 6.686505 2.834384 1.362276 8 N 7.209119 5.022506 6.544812 4.821227 2.190693 9 N 9.357407 12.963916 15.911367 9.668161 11.230042 10 C 3.895168 2.920498 5.699974 1.419545 2.507694 11 C 2.845323 3.146386 6.400085 2.414524 3.878921 12 C 3.722004 2.979951 6.426007 2.425238 1.459820 13 C 5.058966 2.385199 4.155131 2.431728 2.968063 14 C 3.926694 4.120116 6.374966 2.870074 5.083024 15 C 1.763326 4.218789 7.883569 3.056620 4.357993 16 C 5.287650 1.364984 3.600486 3.753232 3.521933 17 C 6.294831 3.628452 3.624075 2.754819 3.725664 18 C 2.547919 6.348264 10.043278 4.466981 5.748858 19 C 6.589722 2.336607 2.354780 4.883848 4.571106 20 C 7.442135 4.120385 2.364893 4.144427 4.731062 21 C 6.019825 3.841475 6.193324 4.231370 1.344805 22 C 1.721214 6.096429 10.217354 5.197797 5.953634 23 C 7.537606 3.592040 1.356692 5.001564 5.059633 24 C 3.991646 7.735583 11.214360 5.280628 6.722276 25 C 7.129074 5.451610 6.802112 4.075452 2.106416 26 C 4.703728 8.817799 12.514185 6.650829 7.858485 27 C 5.003581 8.184142 11.183830 5.022642 6.813634 28 C 6.080424 10.101224 13.633327 7.588417 8.890152 29 C 6.317906 9.551490 12.417662 6.204106 7.978079 30 C 6.780721 10.437318 13.595397 7.401024 8.948772 31 C 8.202972 11.829357 14.863165 8.630767 10.190598 32 H 2.761034 2.402020 6.123753 3.322400 4.139207 33 H 3.309253 3.903178 7.480224 2.622372 2.073795 34 H 3.477546 2.319629 6.382755 3.371409 2.062137 35 H 4.415594 4.985967 6.913858 2.600593 5.273083 36 H 4.786109 3.903994 5.428863 3.165376 5.230365 37 H 3.811005 4.622845 7.058056 3.894469 5.984059 38 H 5.243212 4.649881 6.455465 0.974546 2.475020 39 H 6.507356 4.511155 4.499340 2.338742 3.923093 40 H 6.994467 2.566026 2.616169 5.855736 5.264427 41 H 8.390153 5.202654 2.606784 4.757502 5.525054 42 H 5.937712 3.444652 6.179463 4.896805 2.134050 43 H 2.450967 6.903512 11.176001 6.240652 6.776932 44 H 8.056360 6.461535 7.336019 4.679455 3.146936 45 H 4.424524 8.777448 12.734475 7.133160 8.094306 46 H 4.954442 7.584219 10.279073 4.105802 6.159417 47 H 6.768189 10.947508 14.617035 8.622088 9.793221 48 H 7.143636 10.034538 12.550530 6.362916 8.283042 6 7 8 9 10 6 N 0.000000 7 N 5.165690 0.000000 8 N 7.032133 2.249257 0.000000 9 N 7.637972 10.825628 12.823910 0.000000 10 C 3.282793 3.042929 4.542514 10.486517 0.000000 11 C 2.510655 4.519787 5.994213 10.097362 1.575450 12 C 3.652643 2.452350 3.619997 10.554808 1.555271 13 C 4.723052 3.529951 4.494484 11.936585 1.544953 14 C 3.054589 5.485426 7.099885 10.170815 2.579204 15 C 1.297796 4.945104 6.546957 8.894501 2.587675 16 C 5.581338 4.403104 4.768929 13.033978 2.590113 17 C 5.544112 3.841861 4.845978 12.339252 2.561394 18 C 1.384375 6.068614 7.836304 6.867077 4.501796 19 C 6.906451 5.341876 5.348499 14.330347 3.882342 20 C 6.877058 4.876094 5.415509 13.690860 3.858991 21 C 6.133200 2.206175 1.327367 12.424635 3.632491 22 C 2.317076 6.537441 8.013959 7.761052 4.866028 23 C 7.437864 5.511823 5.626430 14.601397 4.343282 24 C 2.470631 6.801927 8.702458 5.392842 5.626146 25 C 6.474520 1.323378 1.358845 11.862536 4.196031 26 C 3.755719 7.987559 9.781044 4.827589 6.913104 27 C 2.867867 6.623647 8.700310 4.828176 5.709502 28 C 4.898270 8.861365 10.721978 3.505769 8.024992 29 C 4.253437 7.649412 9.742395 3.505492 7.010390 30 C 5.103231 8.714949 10.709331 2.584482 8.072966 31 C 6.497976 9.852560 11.854013 1.157352 9.394389 32 H 3.327327 5.029477 6.151722 10.962436 2.150287 33 H 3.039256 2.734820 4.154917 9.589928 2.168153 34 H 4.136157 3.318947 3.924147 11.230536 2.198331 35 H 2.852400 5.414328 7.265796 9.421685 2.871707 36 H 4.095410 5.630096 7.066760 11.153560 2.793138 37 H 3.266959 6.476449 8.047215 10.185345 3.520806 38 H 3.831940 1.989120 4.102216 9.831434 1.959643 39 H 5.323657 3.694346 5.074615 11.655574 2.729635 40 H 7.637976 6.163817 5.891170 15.163432 4.742570 41 H 7.609798 5.453935 6.010596 14.099422 4.724776 42 H 6.488672 3.235177 2.154672 13.037678 4.026954 43 H 3.359709 7.390716 8.753259 7.718710 5.882327 44 H 7.173840 2.105296 2.156772 12.017875 5.038322 45 H 4.108511 8.386897 10.026343 5.625741 7.191012 46 H 2.505555 5.882864 8.039076 5.639343 4.942557 47 H 5.857402 9.807488 11.594220 3.493115 8.996939 48 H 4.883742 7.790102 9.942304 3.492510 7.341427 11 12 13 14 15 11 C 0.000000 12 C 2.566261 0.000000 13 C 2.545918 2.550256 0.000000 14 C 1.539639 3.938807 3.077180 0.000000 15 C 1.512984 2.954410 3.910042 2.503495 0.000000 16 C 3.191380 3.123758 1.395795 3.824899 4.540592 17 C 3.586196 3.666902 1.399988 3.630498 4.947391 18 C 3.697159 4.538699 5.973677 4.309723 2.232297 19 C 4.467975 4.429928 2.456348 4.834138 5.873772 20 C 4.762446 4.835701 2.447441 4.674757 6.201384 21 C 4.947889 2.544295 3.680294 6.176757 5.493160 22 C 3.931521 4.661047 6.251832 4.775656 2.451013 23 C 5.090103 5.113364 2.798449 5.163242 6.561842 24 C 4.971609 5.676401 7.124639 5.374916 3.601284 25 C 5.715915 3.504778 4.354615 6.679258 6.207436 26 C 6.193385 6.819054 8.418337 6.634941 4.741445 27 C 5.278283 5.938969 7.162838 5.460073 4.157713 28 C 7.394628 7.957463 9.535892 7.724366 5.994975 29 C 6.643976 7.215047 8.443186 6.737227 5.543625 30 C 7.594331 8.136488 9.552931 7.774317 6.336534 31 C 8.970676 9.461007 10.857701 9.084729 7.746793 32 H 1.090123 2.823024 2.660015 2.143185 2.102600 33 H 2.806372 1.089960 3.484758 4.186462 2.614488 34 H 2.790083 1.087177 2.842730 4.260866 3.183944 35 H 2.180896 4.246354 3.549939 1.089152 2.778575 36 H 2.179637 4.265442 2.699058 1.091262 3.456148 37 H 2.165374 4.725979 4.016626 1.091740 2.720108 38 H 3.245212 2.432125 2.778297 3.835182 3.773303 39 H 3.779239 3.907159 2.136562 3.658042 4.977205 40 H 5.178841 5.109433 3.430044 5.608311 6.515768 41 H 5.639614 5.741078 3.429629 5.376303 7.050435 42 H 5.130557 2.882741 3.958393 6.433734 5.682612 43 H 4.962340 5.536891 7.251624 5.810915 3.508520 44 H 6.569862 4.487950 5.167485 7.411391 7.041543 45 H 6.365497 6.985821 8.671842 6.919426 4.862113 46 H 4.649430 5.343049 6.332450 4.733149 3.769587 47 H 8.323845 8.855451 10.512534 8.685572 6.883158 48 H 7.114067 7.644296 8.699560 7.081435 6.176511 16 17 18 19 20 16 C 0.000000 17 C 2.368714 0.000000 18 C 6.717161 6.877690 0.000000 19 C 1.384781 2.784557 8.070468 0.000000 20 C 2.755972 1.392555 8.210247 2.425869 0.000000 21 C 3.816377 4.376941 6.921647 4.592890 5.075813 22 C 6.731786 7.348378 1.372239 8.079067 8.614152 23 C 2.362226 2.383069 8.705734 1.384929 1.384102 24 C 8.002668 7.874707 1.474302 9.348269 9.239596 25 C 5.011435 4.501870 7.330126 5.711406 5.256140 26 C 9.212208 9.233602 2.510784 10.571213 10.594209 27 C 8.224248 7.682462 2.496951 9.522469 9.050396 28 C 10.418766 10.245117 3.783395 11.771208 11.618427 29 C 9.552850 8.865756 3.775588 10.835231 10.223428 30 C 10.578071 10.086399 4.282608 11.897687 11.456365 31 C 11.927404 11.312733 5.709730 13.233767 12.673625 32 H 2.787071 3.879396 4.310560 4.015504 4.852949 33 H 4.154653 4.521382 3.722544 5.489982 5.779227 34 H 2.910710 4.142519 4.881781 4.189494 5.140794 35 H 4.558815 3.834091 4.152598 5.561905 4.968151 36 H 3.341138 3.010537 5.377094 4.113389 3.836617 37 H 4.537643 4.632979 4.303334 5.489070 5.567564 38 H 4.064579 2.955178 4.988620 5.126909 4.276648 39 H 3.351204 1.081023 6.676655 3.865558 2.139768 40 H 2.152505 3.866394 8.721905 1.081902 3.410866 41 H 3.838415 2.163597 8.969759 3.401225 1.082493 42 H 3.718698 4.832914 7.206062 4.417923 5.407132 43 H 7.648934 8.386782 2.216856 8.985901 9.639471 44 H 5.911302 5.081166 8.024615 6.515457 5.751322 45 H 9.322761 9.609940 2.739240 10.683242 10.944631 46 H 7.477925 6.736255 2.695407 8.732280 8.093061 47 H 11.341644 11.268944 4.652805 12.702293 12.640524 48 H 9.898097 8.958499 4.641832 11.128188 10.284268 21 22 23 24 25 21 C 0.000000 22 C 6.964856 0.000000 23 C 5.145205 8.904319 0.000000 24 C 7.933256 2.537173 9.872736 0.000000 25 C 2.108457 7.730814 5.792671 8.038403 0.000000 26 C 8.997981 3.016584 11.171966 1.405996 9.175135 27 C 8.094649 3.783851 9.857852 1.406044 7.847311 28 C 10.046993 4.400015 12.290866 2.429487 10.012064 29 C 9.244006 4.961855 11.104342 2.430894 8.806050 30 C 10.163949 5.215189 12.266406 2.808363 9.848817 31 C 11.395312 6.617362 13.544430 4.235492 10.931139 32 H 4.984391 4.210644 4.876492 5.698568 6.109225 33 H 3.201303 3.901149 6.153099 4.768926 3.873080 34 H 2.649602 4.698602 5.128059 6.156664 4.156851 35 H 6.478331 4.912662 5.700618 4.970469 6.648240 36 H 6.198870 5.794896 4.292244 6.443849 6.707594 37 H 7.047063 4.627822 5.917553 5.374449 7.685345 38 H 3.719461 5.715778 5.174778 5.697398 3.207029 39 H 4.759348 7.336478 3.363090 7.507206 4.440910 40 H 5.093512 8.581583 2.161565 10.062140 6.444649 41 H 5.862379 9.477738 2.145380 9.903365 5.731635 42 H 1.078819 7.048778 5.201898 8.332352 3.164931 43 H 7.702102 1.078401 9.874864 2.942070 8.530821 44 H 3.151802 8.537635 6.415576 8.591304 1.079477 45 H 9.152391 2.715495 11.400967 2.165380 9.554480 46 H 7.479176 4.063296 8.968654 2.151667 7.124600 47 H 10.904659 5.051793 13.273210 3.409192 10.930077 48 H 9.561364 5.903190 11.267963 3.411254 8.899304 26 27 28 29 30 26 C 0.000000 27 C 2.416957 0.000000 28 C 1.385256 2.791393 0.000000 29 C 2.792445 1.386588 2.430342 0.000000 30 C 2.414447 2.413512 1.405217 1.403325 0.000000 31 C 3.718723 3.718633 2.453595 2.452527 1.427131 32 H 6.805974 6.180482 8.082387 7.561561 8.419008 33 H 5.858626 5.083020 6.969947 6.330140 7.179138 34 H 7.191228 6.620592 8.417155 7.934200 8.751806 35 H 6.294627 4.800761 7.250958 5.993345 7.126710 36 H 7.719455 6.459714 8.796629 7.709371 8.797987 37 H 6.509590 5.614468 7.621508 6.869165 7.783931 38 H 7.033011 5.365238 7.903166 6.456714 7.656973 39 H 8.898350 7.136318 9.804438 8.230305 9.512203 40 H 11.225065 10.343844 12.472358 11.682506 12.688282 41 H 11.284422 9.584316 12.237427 10.681970 11.968562 42 H 9.330146 8.651525 10.457718 9.855514 10.702693 43 H 2.903288 4.319875 4.235364 5.314144 5.284311 44 H 9.726376 8.251833 10.452819 9.090559 10.165501 45 H 1.082380 3.405245 2.127269 3.874699 3.387780 46 H 3.396159 1.080990 3.872374 2.139801 3.393393 47 H 2.143571 3.874115 1.082726 3.412256 2.161662 48 H 3.875418 2.145915 3.412441 1.082975 2.159607 31 32 33 34 35 31 C 0.000000 32 H 9.820744 0.000000 33 H 8.497771 3.242163 0.000000 34 H 10.114022 2.619115 1.770754 0.000000 35 H 8.372925 3.057715 4.335782 4.793859 0.000000 36 H 10.084664 2.488909 4.746065 4.536849 1.773009 37 H 9.097390 2.458492 4.879610 4.893054 1.770808 38 H 8.830316 4.058297 2.617285 3.481606 3.552444 39 H 10.671441 4.337073 4.571898 4.607315 3.543177 40 H 14.050090 4.543006 6.161538 4.666651 6.431933 41 H 13.124877 5.826166 6.632208 6.138866 5.518201 42 H 11.979449 4.937987 3.590403 2.551849 6.892795 43 H 6.614635 5.139487 4.738406 5.479263 5.965528 44 H 11.152411 7.047919 4.766255 5.208105 7.260892 45 H 4.578833 6.821785 6.042900 7.199138 6.739627 46 H 4.589576 5.641375 4.601567 6.123550 3.971757 47 H 2.679583 8.947172 7.849776 9.249211 8.259623 48 H 2.677815 8.100263 6.820395 8.457810 6.221560 36 37 38 39 40 36 H 0.000000 37 H 1.767373 0.000000 38 H 4.056127 4.862534 0.000000 39 H 3.187878 4.716542 2.475163 0.000000 40 H 4.911844 6.132949 6.101065 4.947400 0.000000 41 H 4.506611 6.268696 4.820292 2.484490 4.299572 42 H 6.431791 7.203586 4.541416 5.393857 4.702745 43 H 6.823397 5.582392 6.709643 8.396739 9.420913 44 H 7.418251 8.448629 3.738324 4.859795 7.282672 45 H 8.004366 6.698557 7.544323 9.386328 11.248798 46 H 5.662987 5.038157 4.461878 6.130491 9.607043 47 H 9.767460 8.519465 8.929265 10.856472 13.364633 48 H 7.975262 7.299073 6.549547 8.217812 12.032880 41 42 43 44 45 41 H 0.000000 42 H 6.282928 0.000000 43 H 10.522520 7.717767 0.000000 44 H 6.049411 4.179379 9.336992 0.000000 45 H 11.706205 9.364871 2.239784 10.187220 0.000000 46 H 8.578378 8.099518 4.804553 7.503984 4.300809 47 H 13.282159 11.268777 4.675881 11.378053 2.445920 48 H 10.640269 10.260091 6.334704 9.067669 4.957655 46 47 48 46 H 0.000000 47 H 4.955096 0.000000 48 H 2.467325 4.308680 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694599 0.0612436 0.0584541 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 3069.6567792633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.005400 0.017191 0.002916 Rot= 0.999999 -0.000856 -0.000089 0.000844 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2802 2555. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2436 659. Error on total polarization charges = 0.02178 SCF Done: E(RB3LYP) = -1795.82466909 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 -0.000446686 -0.000129901 0.000021708 2 9 0.000371514 -0.000494153 -0.000152021 3 9 -0.000094962 -0.000088800 0.000048501 4 8 0.000257891 -0.000179163 0.000450254 5 7 0.000676112 0.000853428 -0.001304695 6 7 0.000575235 0.000313027 0.000231377 7 7 0.001528409 -0.001885607 -0.001407299 8 7 -0.001550783 0.001017380 0.001042109 9 7 -0.000615681 -0.000188219 0.000253272 10 6 -0.000165142 0.000005960 0.000185322 11 6 -0.000282060 0.001068786 -0.000854581 12 6 0.000558799 -0.000160641 -0.000395863 13 6 -0.000180302 0.000604881 -0.000104091 14 6 0.000104436 0.000219111 0.000112969 15 6 0.000504900 0.000355344 0.000039382 16 6 0.000386886 0.000049590 0.000108830 17 6 0.000411287 -0.000235527 0.000376027 18 6 -0.000404401 -0.000145569 -0.000921864 19 6 -0.000483275 -0.000068402 -0.000442172 20 6 -0.000423346 -0.000148681 0.000148952 21 6 0.000277565 0.001980175 -0.002081539 22 6 -0.000330334 0.000009844 0.000370767 23 6 0.000232760 0.000125136 0.000041432 24 6 -0.000121469 0.000174059 -0.000534832 25 6 -0.000521468 -0.002668100 0.003280915 26 6 -0.000311086 0.000159167 -0.000527830 27 6 -0.000475902 -0.000544293 0.001150610 28 6 -0.000364207 0.000193373 -0.000694115 29 6 0.000453896 -0.000150240 0.000810388 30 6 0.000082889 -0.000022129 0.000140840 31 6 0.001265854 0.000349613 -0.000487214 32 1 -0.000866782 -0.000147517 0.000651636 33 1 0.000323394 -0.000178129 -0.000146779 34 1 -0.000069662 -0.000038968 0.000089598 35 1 0.000108934 0.000202264 -0.000040518 36 1 0.000040160 0.000004199 0.000030153 37 1 0.000189774 -0.000084105 -0.000050178 38 1 -0.000193985 -0.000285834 0.000382493 39 1 0.000229122 0.000022417 0.000035350 40 1 0.000057571 0.000041339 -0.000104674 41 1 0.000028304 0.000000660 0.000176568 42 1 -0.000287950 0.000252509 -0.000054975 43 1 -0.000209816 0.000049146 -0.000089885 44 1 -0.000059726 -0.000115094 0.000280669 45 1 -0.000015730 -0.000059958 0.000031492 46 1 -0.000498098 -0.000095068 0.000022597 47 1 0.000134603 0.000095243 -0.000251751 48 1 0.000172556 -0.000032554 0.000132663 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280915 RMS 0.000635929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928132 RMS 0.000528434 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= -5.16D-04 DEPred=-7.79D-04 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.5227D-01 9.2746D-01 Trust test= 6.63D-01 RLast= 3.09D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00285 0.00618 0.00747 Eigenvalues --- 0.00926 0.01106 0.01172 0.01398 0.01571 Eigenvalues --- 0.01596 0.01625 0.01695 0.01696 0.01753 Eigenvalues --- 0.01925 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 0.02566 0.03546 0.04626 Eigenvalues --- 0.04823 0.04951 0.05389 0.05459 0.05629 Eigenvalues --- 0.05857 0.06363 0.06893 0.09393 0.12829 Eigenvalues --- 0.14371 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 0.16970 Eigenvalues --- 0.17189 0.18435 0.19201 0.21764 0.22116 Eigenvalues --- 0.22539 0.22781 0.23264 0.23645 0.23866 Eigenvalues --- 0.23945 0.24331 0.24620 0.24817 0.24984 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25359 0.26360 0.27212 0.28192 0.28275 Eigenvalues --- 0.28599 0.30233 0.31558 0.31940 0.34567 Eigenvalues --- 0.34620 0.34738 0.34851 0.34984 0.35088 Eigenvalues --- 0.35298 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35787 0.35799 0.35840 0.36072 0.36136 Eigenvalues --- 0.36254 0.37237 0.40790 0.41391 0.41884 Eigenvalues --- 0.42212 0.42720 0.43158 0.44974 0.45280 Eigenvalues --- 0.46341 0.46443 0.46645 0.47055 0.47398 Eigenvalues --- 0.47646 0.48020 0.48206 0.48895 0.50642 Eigenvalues --- 0.50914 0.52445 0.52702 0.54136 0.58294 Eigenvalues --- 0.60784 0.65196 1.30031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.83108601D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42132 0.21799 0.36069 Iteration 1 RMS(Cart)= 0.03592560 RMS(Int)= 0.00023352 Iteration 2 RMS(Cart)= 0.00043420 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33220 -0.00024 0.00286 -0.00323 -0.00037 3.33183 R2 3.25262 0.00006 0.00297 -0.00271 0.00027 3.25289 R3 2.57945 0.00003 0.00187 -0.00181 0.00006 2.57950 R4 2.56378 0.00010 -0.00512 0.00508 -0.00004 2.56374 R5 2.68255 -0.00080 -0.00444 0.00327 -0.00117 2.68138 R6 1.84163 -0.00027 -0.00046 0.00035 -0.00011 1.84152 R7 2.57433 -0.00194 -0.00199 0.00003 -0.00196 2.57237 R8 2.75866 -0.00045 -0.00216 0.00180 -0.00036 2.75829 R9 2.54131 0.00107 0.00342 -0.00220 0.00121 2.54252 R10 2.45248 -0.00049 -0.00302 0.00252 -0.00050 2.45198 R11 2.61609 -0.00123 -0.00224 0.00075 -0.00149 2.61460 R12 2.50082 0.00062 0.00119 -0.00053 0.00065 2.50147 R13 2.50836 -0.00199 -0.00438 0.00243 -0.00195 2.50641 R14 2.56785 -0.00056 -0.00177 0.00096 -0.00081 2.56704 R15 2.18708 -0.00069 -0.00109 0.00077 -0.00032 2.18676 R16 2.97717 -0.00206 -0.00119 -0.00307 -0.00426 2.97290 R17 2.93904 -0.00111 -0.00129 -0.00075 -0.00204 2.93700 R18 2.91954 -0.00051 -0.00117 0.00048 -0.00068 2.91886 R19 2.90950 -0.00025 -0.00062 0.00017 -0.00045 2.90905 R20 2.85912 -0.00062 -0.00141 0.00023 -0.00118 2.85795 R21 2.06003 0.00102 0.00208 -0.00078 0.00129 2.06133 R22 2.05973 0.00025 0.00051 -0.00010 0.00041 2.06013 R23 2.05447 0.00012 0.00062 -0.00025 0.00037 2.05484 R24 2.63767 -0.00032 -0.00100 0.00076 -0.00025 2.63742 R25 2.64559 -0.00060 -0.00075 0.00006 -0.00069 2.64490 R26 2.05820 0.00016 -0.00032 0.00060 0.00028 2.05848 R27 2.06219 -0.00005 0.00027 -0.00034 -0.00007 2.06212 R28 2.06309 0.00013 0.00033 -0.00011 0.00022 2.06331 R29 2.61686 0.00037 0.00005 0.00038 0.00042 2.61728 R30 2.63155 0.00033 -0.00020 0.00059 0.00038 2.63193 R31 2.04284 0.00013 0.00048 -0.00031 0.00017 2.04301 R32 2.59316 0.00057 0.00028 0.00038 0.00066 2.59382 R33 2.78603 -0.00032 -0.00012 -0.00039 -0.00051 2.78552 R34 2.61714 -0.00034 0.00057 -0.00096 -0.00039 2.61674 R35 2.04450 -0.00012 -0.00018 -0.00001 -0.00019 2.04430 R36 2.61557 -0.00021 0.00054 -0.00081 -0.00027 2.61530 R37 2.04562 -0.00017 -0.00016 -0.00011 -0.00027 2.04534 R38 2.03867 -0.00003 0.00039 -0.00043 -0.00004 2.03863 R39 2.03788 -0.00020 -0.00027 -0.00004 -0.00032 2.03756 R40 2.65695 -0.00030 -0.00165 0.00124 -0.00041 2.65654 R41 2.65704 -0.00137 -0.00196 0.00021 -0.00175 2.65529 R42 2.03992 -0.00027 -0.00029 -0.00015 -0.00044 2.03948 R43 2.61775 0.00046 0.00053 0.00002 0.00055 2.61831 R44 2.04540 0.00005 0.00075 -0.00066 0.00009 2.04549 R45 2.62027 0.00063 0.00066 0.00009 0.00074 2.62102 R46 2.04278 0.00040 0.00078 -0.00014 0.00063 2.04341 R47 2.65547 -0.00076 -0.00148 0.00052 -0.00096 2.65452 R48 2.04605 -0.00003 0.00021 -0.00026 -0.00005 2.04601 R49 2.65190 -0.00041 -0.00109 0.00056 -0.00053 2.65137 R50 2.04653 -0.00013 0.00012 -0.00032 -0.00020 2.04632 R51 2.69689 0.00071 0.00217 -0.00117 0.00100 2.69789 A1 1.56018 -0.00054 -0.00216 0.00112 -0.00105 1.55914 A2 1.89270 -0.00081 -0.00004 -0.00188 -0.00192 1.89078 A3 2.10560 -0.00094 -0.00183 0.00072 -0.00111 2.10450 A4 1.90531 0.00052 -0.00062 0.00140 0.00078 1.90608 A5 2.27228 0.00042 0.00245 -0.00212 0.00033 2.27260 A6 1.96569 -0.00011 0.00151 -0.00200 -0.00050 1.96520 A7 1.80304 -0.00231 -0.00331 -0.00179 -0.00511 1.79793 A8 1.80502 -0.00243 -0.00340 -0.00284 -0.00624 1.79878 A9 1.87336 0.00027 0.00000 -0.00230 -0.00230 1.87106 A10 1.90486 -0.00065 -0.00145 -0.00053 -0.00198 1.90289 A11 1.92256 0.00020 0.00126 0.00135 0.00262 1.92518 A12 1.92175 -0.00022 0.00038 -0.00184 -0.00147 1.92028 A13 1.90848 -0.00038 -0.00311 0.00433 0.00122 1.90970 A14 1.93194 0.00076 0.00284 -0.00107 0.00177 1.93372 A15 1.95087 0.00038 -0.00249 0.00232 -0.00016 1.95071 A16 1.98644 -0.00063 -0.00311 -0.00061 -0.00370 1.98274 A17 1.85203 -0.00008 0.00083 -0.00012 0.00069 1.85272 A18 1.92316 0.00000 -0.00150 0.00041 -0.00106 1.92210 A19 1.88404 0.00013 0.00487 -0.00135 0.00352 1.88756 A20 1.86085 0.00023 0.00220 -0.00091 0.00129 1.86214 A21 1.96371 -0.00128 -0.00154 -0.00081 -0.00234 1.96137 A22 1.88435 0.00049 0.00105 0.00046 0.00152 1.88587 A23 1.87124 0.00047 0.00231 -0.00183 0.00048 1.87172 A24 1.89936 -0.00012 -0.00454 0.00290 -0.00164 1.89772 A25 1.94364 0.00058 0.00084 0.00047 0.00131 1.94495 A26 1.89974 -0.00010 0.00209 -0.00129 0.00080 1.90055 A27 2.15357 -0.00030 0.00030 -0.00074 -0.00042 2.15315 A28 2.10806 0.00012 -0.00076 0.00093 0.00018 2.10824 A29 2.02156 0.00019 0.00040 -0.00019 0.00021 2.02177 A30 1.93657 -0.00028 -0.00519 0.00394 -0.00125 1.93532 A31 1.93262 0.00004 0.00040 -0.00010 0.00031 1.93293 A32 1.91249 0.00013 0.00171 -0.00112 0.00059 1.91308 A33 1.89909 0.00009 0.00115 -0.00107 0.00009 1.89919 A34 1.89502 0.00002 0.00087 -0.00109 -0.00023 1.89479 A35 1.88696 0.00001 0.00121 -0.00070 0.00051 1.88748 A36 1.97549 0.00061 0.00066 0.00058 0.00124 1.97673 A37 2.10080 -0.00019 0.00140 -0.00172 -0.00031 2.10049 A38 2.20597 -0.00043 -0.00184 0.00100 -0.00082 2.20515 A39 2.08609 -0.00027 -0.00086 0.00044 -0.00042 2.08567 A40 2.03098 0.00035 0.00090 -0.00034 0.00056 2.03154 A41 2.16611 -0.00008 -0.00004 -0.00009 -0.00013 2.16598 A42 2.13675 -0.00012 -0.00075 0.00054 -0.00021 2.13654 A43 2.06522 -0.00014 -0.00364 0.00317 -0.00046 2.06476 A44 2.08118 0.00026 0.00439 -0.00372 0.00067 2.08185 A45 1.99659 0.00001 -0.00051 0.00051 0.00000 1.99659 A46 2.08676 -0.00119 -0.00422 0.00149 -0.00273 2.08404 A47 2.19983 0.00118 0.00472 -0.00200 0.00272 2.20255 A48 2.04295 -0.00001 0.00097 -0.00089 0.00007 2.04302 A49 2.11258 0.00003 0.00056 -0.00047 0.00009 2.11268 A50 2.12765 -0.00002 -0.00152 0.00136 -0.00016 2.12749 A51 2.06370 0.00008 0.00172 -0.00147 0.00025 2.06394 A52 2.11859 -0.00002 0.00111 -0.00110 0.00001 2.11860 A53 2.10090 -0.00006 -0.00283 0.00257 -0.00026 2.10064 A54 1.92215 0.00130 0.00262 0.00077 0.00338 1.92553 A55 2.14737 -0.00026 -0.00020 -0.00019 -0.00040 2.14697 A56 2.21363 -0.00103 -0.00240 -0.00060 -0.00299 2.21064 A57 1.92677 0.00003 0.00050 -0.00021 0.00029 1.92706 A58 2.10236 -0.00011 0.00060 -0.00104 -0.00044 2.10192 A59 2.25404 0.00007 -0.00110 0.00125 0.00015 2.25420 A60 2.06617 -0.00008 0.00078 -0.00093 -0.00015 2.06603 A61 2.08170 0.00014 0.00152 -0.00118 0.00034 2.08204 A62 2.13531 -0.00005 -0.00230 0.00211 -0.00019 2.13512 A63 2.11704 0.00123 0.00384 -0.00100 0.00285 2.11989 A64 2.09755 -0.00100 -0.00376 0.00147 -0.00229 2.09526 A65 2.06859 -0.00022 -0.00009 -0.00047 -0.00056 2.06803 A66 1.98923 0.00293 0.00472 0.00248 0.00720 1.99643 A67 2.12997 -0.00134 -0.00183 -0.00132 -0.00315 2.12682 A68 2.16398 -0.00159 -0.00289 -0.00115 -0.00405 2.15993 A69 2.11197 0.00014 0.00009 0.00022 0.00032 2.11229 A70 2.10150 -0.00009 -0.00086 0.00061 -0.00025 2.10124 A71 2.06970 -0.00005 0.00076 -0.00083 -0.00007 2.06964 A72 2.11227 -0.00002 -0.00124 0.00109 -0.00015 2.11212 A73 2.08087 -0.00032 -0.00327 0.00214 -0.00113 2.07974 A74 2.09004 0.00033 0.00451 -0.00323 0.00128 2.09133 A75 2.09125 0.00030 0.00158 -0.00080 0.00078 2.09203 A76 2.09586 0.00015 0.00182 -0.00110 0.00072 2.09658 A77 2.09606 -0.00046 -0.00340 0.00190 -0.00150 2.09456 A78 2.09062 0.00054 0.00284 -0.00147 0.00137 2.09199 A79 2.09742 -0.00009 0.00039 -0.00040 -0.00001 2.09741 A80 2.09515 -0.00046 -0.00323 0.00187 -0.00136 2.09379 A81 2.09165 -0.00075 -0.00318 0.00142 -0.00176 2.08990 A82 2.09536 0.00031 0.00094 -0.00021 0.00073 2.09610 A83 2.09617 0.00044 0.00223 -0.00121 0.00102 2.09719 A84 3.14102 0.00004 0.00003 0.00041 0.00044 3.14146 A85 3.14088 0.00001 0.00001 0.00053 0.00054 3.14142 D1 0.00854 0.00004 -0.00015 0.00134 0.00119 0.00973 D2 3.10673 0.00009 0.00587 -0.00184 0.00401 3.11074 D3 -0.00409 -0.00009 -0.00084 -0.00203 -0.00287 -0.00696 D4 3.13278 -0.00005 -0.00035 -0.00120 -0.00155 3.13123 D5 -2.76609 0.00010 0.00884 -0.00223 0.00661 -2.75948 D6 -0.68369 -0.00037 0.00850 -0.00604 0.00246 -0.68123 D7 1.44077 0.00028 0.01189 -0.00685 0.00504 1.44581 D8 3.13789 0.00006 -0.00139 0.00238 0.00099 3.13888 D9 -0.00573 0.00018 0.00162 0.00356 0.00517 -0.00056 D10 -1.02824 0.00053 0.00324 0.00921 0.01245 -1.01579 D11 1.06800 -0.00009 -0.00265 0.01263 0.00998 1.07798 D12 3.11227 0.00029 0.00156 0.01040 0.01196 3.12424 D13 2.11587 0.00038 -0.00049 0.00776 0.00727 2.12314 D14 -2.07109 -0.00024 -0.00637 0.01118 0.00481 -2.06628 D15 -0.02681 0.00014 -0.00216 0.00895 0.00679 -0.02002 D16 0.00167 -0.00016 -0.00136 -0.00369 -0.00506 -0.00339 D17 -3.13189 -0.00013 -0.00317 -0.00060 -0.00377 -3.13567 D18 3.14097 -0.00002 0.00203 -0.00237 -0.00034 3.14063 D19 0.00741 0.00001 0.00022 0.00072 0.00094 0.00836 D20 -0.01049 0.00003 0.00109 -0.00024 0.00085 -0.00964 D21 -3.10556 -0.00004 -0.00543 0.00325 -0.00219 -3.10775 D22 0.00738 -0.00010 -0.00180 -0.00139 -0.00320 0.00419 D23 -3.13359 -0.00002 -0.00035 0.00010 -0.00024 -3.13383 D24 0.00807 -0.00013 -0.00137 -0.00233 -0.00370 0.00437 D25 -3.13717 -0.00009 -0.00203 -0.00011 -0.00213 -3.13930 D26 0.00306 0.00007 0.00047 0.00212 0.00259 0.00565 D27 3.13624 0.00004 0.00238 -0.00112 0.00126 3.13750 D28 -0.00716 0.00004 0.00060 0.00020 0.00080 -0.00636 D29 3.13816 -0.00000 0.00126 -0.00207 -0.00080 3.13735 D30 -0.95250 0.00004 0.03061 -0.00015 0.03047 -0.92203 D31 1.24016 -0.00016 0.02409 0.00184 0.02592 1.26608 D32 -3.00220 -0.00028 0.02559 0.00031 0.02591 -2.97629 D33 -3.02403 0.00078 0.03214 0.00285 0.03499 -2.98903 D34 -0.83137 0.00059 0.02561 0.00484 0.03045 -0.80092 D35 1.20946 0.00047 0.02712 0.00332 0.03044 1.23989 D36 1.13287 0.00022 0.03039 0.00255 0.03294 1.16581 D37 -2.95766 0.00003 0.02387 0.00454 0.02840 -2.92926 D38 -0.91683 -0.00009 0.02537 0.00301 0.02838 -0.88845 D39 1.13968 -0.00004 -0.00706 0.01503 0.00797 1.14765 D40 -0.94785 0.00023 -0.00440 0.01302 0.00862 -0.93923 D41 -3.04205 0.00008 -0.00456 0.01245 0.00788 -3.03417 D42 -3.09139 -0.00023 -0.00770 0.01086 0.00316 -3.08823 D43 1.10426 0.00004 -0.00504 0.00885 0.00382 1.10808 D44 -0.98993 -0.00011 -0.00520 0.00827 0.00307 -0.98686 D45 -0.97909 -0.00035 -0.00950 0.01438 0.00488 -0.97422 D46 -3.06663 -0.00008 -0.00683 0.01236 0.00553 -3.06109 D47 1.12237 -0.00023 -0.00700 0.01179 0.00479 1.12715 D48 -3.08008 -0.00036 -0.02415 -0.00798 -0.03213 -3.11221 D49 0.06418 -0.00010 -0.01573 -0.01082 -0.02655 0.03763 D50 1.14835 -0.00058 -0.02303 -0.00858 -0.03161 1.11675 D51 -1.99057 -0.00031 -0.01461 -0.01142 -0.02602 -2.01660 D52 -0.97179 -0.00055 -0.02327 -0.00844 -0.03172 -1.00351 D53 2.17247 -0.00028 -0.01484 -0.01129 -0.02613 2.14634 D54 1.13852 -0.00028 -0.00491 -0.00566 -0.01057 1.12795 D55 -0.97228 -0.00023 -0.00317 -0.00689 -0.01006 -0.98234 D56 -3.05225 -0.00035 -0.00600 -0.00525 -0.01126 -3.06350 D57 -1.08855 0.00026 0.00224 -0.00697 -0.00472 -1.09327 D58 3.08384 0.00031 0.00398 -0.00819 -0.00421 3.07962 D59 1.00387 0.00019 0.00115 -0.00656 -0.00541 0.99846 D60 -3.11430 -0.00008 -0.00235 -0.00533 -0.00768 -3.12198 D61 1.05808 -0.00004 -0.00061 -0.00656 -0.00717 1.05091 D62 -1.02188 -0.00016 -0.00345 -0.00493 -0.00837 -1.03025 D63 1.92847 -0.00019 -0.00165 -0.00126 -0.00290 1.92557 D64 -1.26269 -0.00010 0.00528 -0.00492 0.00037 -1.26232 D65 -2.14746 -0.00017 -0.00858 0.00172 -0.00686 -2.15432 D66 0.94457 -0.00008 -0.00165 -0.00194 -0.00360 0.94098 D67 -0.10722 0.00012 -0.00234 -0.00018 -0.00252 -0.10974 D68 2.98481 0.00021 0.00459 -0.00384 0.00075 2.98556 D69 0.00752 -0.00023 0.00134 -0.00238 -0.00104 0.00648 D70 -3.13828 0.00011 0.00465 -0.00203 0.00261 -3.13567 D71 -3.13661 -0.00049 -0.00671 0.00033 -0.00637 3.14020 D72 0.00076 -0.00014 -0.00341 0.00069 -0.00272 -0.00195 D73 3.13768 -0.00006 -0.00417 0.00236 -0.00182 3.13586 D74 0.00505 -0.00012 -0.00493 0.00315 -0.00179 0.00326 D75 -0.00144 0.00018 0.00364 -0.00028 0.00336 0.00192 D76 -3.13407 0.00012 0.00288 0.00051 0.00339 -3.13068 D77 3.13795 0.00034 0.00426 -0.00024 0.00402 -3.14122 D78 -0.00181 0.00027 0.00335 -0.00037 0.00298 0.00117 D79 0.00045 0.00001 0.00105 -0.00058 0.00047 0.00092 D80 -3.13931 -0.00006 0.00014 -0.00071 -0.00057 -3.13988 D81 0.00088 -0.00010 -0.00159 -0.00019 -0.00178 -0.00091 D82 -3.13882 -0.00007 -0.00179 0.00083 -0.00096 -3.13978 D83 3.13343 -0.00004 -0.00086 -0.00096 -0.00182 3.13161 D84 -0.00627 -0.00001 -0.00106 0.00007 -0.00099 -0.00726 D85 -0.00074 0.00013 0.00166 0.00236 0.00402 0.00328 D86 -3.13709 0.00008 0.00111 0.00145 0.00256 -3.13453 D87 3.14019 0.00004 0.00007 0.00076 0.00083 3.14102 D88 0.00384 -0.00001 -0.00048 -0.00016 -0.00064 0.00321 D89 -3.02358 -0.00005 0.00146 -0.00369 -0.00223 -3.02581 D90 0.11994 -0.00008 0.00119 -0.00426 -0.00307 0.11687 D91 0.11871 0.00004 0.00312 -0.00201 0.00111 0.11982 D92 -3.02096 0.00001 0.00285 -0.00258 0.00027 -3.02069 D93 -3.14074 -0.00003 -0.00046 -0.00039 -0.00085 -3.14158 D94 -0.00109 0.00009 0.00128 0.00005 0.00133 0.00024 D95 -0.00099 0.00004 0.00046 -0.00026 0.00020 -0.00079 D96 3.13866 0.00016 0.00219 0.00018 0.00238 3.14103 D97 3.14009 0.00008 0.00074 0.00076 0.00150 3.14159 D98 0.00045 -0.00005 -0.00101 0.00032 -0.00069 -0.00024 D99 -0.00338 0.00005 0.00095 -0.00026 0.00069 -0.00269 D100 3.14017 -0.00008 -0.00081 -0.00070 -0.00151 3.13866 D101 -3.13535 -0.00002 0.00022 -0.00070 -0.00048 -3.13583 D102 0.01271 0.00001 0.00147 -0.00139 0.00008 0.01279 D103 0.00435 0.00001 0.00048 -0.00013 0.00035 0.00469 D104 -3.13077 0.00003 0.00173 -0.00082 0.00091 -3.12987 D105 3.13665 0.00001 -0.00047 0.00077 0.00030 3.13695 D106 -0.00337 0.00001 -0.00096 0.00124 0.00028 -0.00309 D107 -0.00307 -0.00002 -0.00074 0.00022 -0.00052 -0.00360 D108 3.14009 -0.00002 -0.00123 0.00069 -0.00054 3.13955 D109 -0.00261 -0.00000 0.00001 -0.00007 -0.00006 -0.00267 D110 -3.14073 0.00001 0.00052 -0.00018 0.00034 -3.14039 D111 3.13263 -0.00002 -0.00122 0.00061 -0.00061 3.13202 D112 -0.00549 -0.00001 -0.00072 0.00050 -0.00021 -0.00570 D113 0.00008 0.00002 0.00050 -0.00009 0.00041 0.00049 D114 -3.13957 -0.00001 -0.00009 -0.00011 -0.00020 -3.13977 D115 3.14009 0.00002 0.00099 -0.00056 0.00042 3.14052 D116 0.00044 -0.00001 0.00040 -0.00058 -0.00018 0.00026 D117 -0.00047 -0.00000 -0.00026 0.00020 -0.00006 -0.00053 D118 3.14104 0.00002 0.00037 0.00020 0.00058 -3.14157 D119 3.13764 -0.00002 -0.00075 0.00030 -0.00045 3.13719 D120 -0.00403 0.00001 -0.00012 0.00030 0.00018 -0.00384 D121 0.00173 -0.00001 0.00001 -0.00012 -0.00011 0.00161 D122 -3.13978 -0.00003 -0.00063 -0.00012 -0.00075 -3.14054 D123 3.14138 0.00002 0.00060 -0.00010 0.00049 -3.14131 D124 -0.00013 -0.00000 -0.00004 -0.00010 -0.00014 -0.00028 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.142472 0.001800 NO RMS Displacement 0.035889 0.001200 NO Predicted change in Energy=-1.431677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754916 -1.692466 2.559739 2 9 0 -3.578932 -1.153179 1.751096 3 9 0 -7.063590 -1.202758 -1.389821 4 8 0 -0.921462 0.291729 -1.311716 5 7 0 -2.145279 2.083786 0.698923 6 7 0 1.563230 -1.008793 0.219187 7 7 0 -1.831553 2.810075 -0.408801 8 7 0 -3.471252 3.829558 0.755033 9 7 0 8.721102 0.911297 -1.611192 10 6 0 -1.588805 -0.201901 -0.160921 11 6 0 -0.886714 -1.551082 0.241220 12 6 0 -1.449193 0.834095 0.989180 13 6 0 -3.076161 -0.471732 -0.478304 14 6 0 -0.810713 -2.530467 -0.944016 15 6 0 0.485202 -1.362084 0.848969 16 6 0 -3.992260 -0.930664 0.469334 17 6 0 -3.581419 -0.271224 -1.768055 18 6 0 2.671427 -0.963275 1.046318 19 6 0 -5.327000 -1.183962 0.199984 20 6 0 -4.914463 -0.510134 -2.093158 21 6 0 -3.125992 2.709137 1.375210 22 6 0 2.418334 -1.301184 2.352368 23 6 0 -5.760878 -0.963220 -1.096348 24 6 0 3.976692 -0.568785 0.486469 25 6 0 -2.655306 3.843328 -0.330942 26 6 0 5.154468 -0.639670 1.250693 27 6 0 4.063922 -0.108187 -0.838144 28 6 0 6.375681 -0.260120 0.717473 29 6 0 5.280797 0.273362 -1.383446 30 6 0 6.447497 0.200834 -0.607507 31 6 0 7.703229 0.593172 -1.161967 32 1 0 -1.512389 -2.000306 1.013612 33 1 0 -0.392165 1.060912 1.129647 34 1 0 -1.853695 0.449039 1.922183 35 1 0 -0.177689 -2.132885 -1.736343 36 1 0 -1.804801 -2.722834 -1.350908 37 1 0 -0.391183 -3.480789 -0.607813 38 1 0 -1.084241 1.250586 -1.372757 39 1 0 -2.903528 0.074117 -2.536177 40 1 0 -5.994973 -1.537784 0.973878 41 1 0 -5.287177 -0.350972 -3.096767 42 1 0 -3.541765 2.327407 2.294569 43 1 0 3.096873 -1.339581 3.189443 44 1 0 -2.662556 4.623514 -1.076613 45 1 0 5.124437 -1.000200 2.270874 46 1 0 3.164973 -0.051097 -1.436391 47 1 0 7.273917 -0.321711 1.318823 48 1 0 5.332038 0.627915 -2.405341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441506 0.000000 3 F 8.773133 4.691551 0.000000 4 O 4.662127 4.304732 6.321814 0.000000 5 N 5.112127 3.693287 6.273277 2.958355 0.000000 6 N 2.568845 5.367441 8.777730 3.195108 4.852549 7 N 5.981214 4.840028 6.666291 2.825878 1.361240 8 N 7.184024 5.082461 6.544425 4.825879 2.192959 9 N 9.361430 12.917348 15.927170 9.667088 11.170927 10 C 3.888033 2.919134 5.699577 1.418925 2.504667 11 C 2.844375 3.112248 6.398079 2.410138 3.873724 12 C 3.702468 3.010908 6.428831 2.422144 1.459627 13 C 5.039548 2.384821 4.155100 2.433141 2.963626 14 C 3.928071 4.101656 6.407809 2.848203 5.076578 15 C 1.763131 4.168292 7.875394 3.063064 4.337738 16 C 5.242692 1.365015 3.600494 3.754489 3.542733 17 C 6.289159 3.627984 3.624408 2.756906 3.700615 18 C 2.548563 6.292834 10.038061 4.477076 5.710159 19 C 6.543449 2.337228 2.354480 4.885864 4.588079 20 C 7.428944 4.120125 2.364986 4.147010 4.710893 21 C 5.986541 3.906909 6.201048 4.233602 1.345446 22 C 1.721355 6.029148 10.194142 5.207409 5.917640 23 C 7.506953 3.592340 1.356673 5.004121 5.057648 24 C 3.992611 7.682984 11.216515 5.288276 6.675313 25 C 7.115523 5.491179 6.783596 4.072099 2.101604 26 C 4.709356 8.762783 12.512806 6.659607 7.810760 27 C 5.000507 8.136915 11.194818 5.023769 6.761767 28 C 6.085931 10.047898 13.636101 7.594105 8.837477 29 C 6.316389 9.505533 12.432331 6.202701 7.922153 30 C 6.783915 10.388727 13.606306 7.403089 8.893148 31 C 8.206965 11.782310 14.877373 8.631256 10.133013 32 H 2.761511 2.352043 6.101509 3.318098 4.144803 33 H 3.307876 3.929870 7.481967 2.613819 2.074898 34 H 3.434730 2.360682 6.390682 3.369259 2.062470 35 H 4.418149 4.968954 6.957071 2.571431 5.251880 36 H 4.786122 3.903048 5.474213 3.141562 5.236537 37 H 3.813795 4.598256 7.093798 3.874089 5.979039 38 H 5.244862 4.664764 6.463110 0.974489 2.472222 39 H 6.517161 4.510336 4.500074 2.339924 3.883244 40 H 6.935408 2.566951 2.615580 5.857608 5.292590 41 H 8.384662 5.202250 2.606693 4.760141 5.496074 42 H 5.889920 3.522957 6.200003 4.900537 2.134387 43 H 2.450677 6.831542 11.145554 6.250489 6.738122 44 H 8.049458 6.496604 7.308395 4.674510 3.141707 45 H 4.433440 8.720219 12.727518 7.145413 8.051756 46 H 4.946870 7.540220 10.293299 4.102685 6.108688 47 H 6.776150 10.893233 14.617698 8.629036 9.741249 48 H 7.140464 9.992680 12.571167 6.357303 8.225952 6 7 8 9 10 6 N 0.000000 7 N 5.148074 0.000000 8 N 7.003055 2.254433 0.000000 9 N 7.633621 10.789329 12.758086 0.000000 10 C 3.275803 3.031891 4.542602 10.470754 0.000000 11 C 2.509341 4.509427 5.991253 10.089840 1.573194 12 C 3.614391 2.450519 3.621649 10.497752 1.554191 13 C 4.722169 3.510575 4.492028 11.931958 1.544593 14 C 3.050269 5.463511 7.100363 10.156100 2.576992 15 C 1.297530 4.935205 6.528055 8.891046 2.582133 16 C 5.561668 4.408277 4.797164 13.013493 2.589384 17 C 5.564220 3.795261 4.816069 12.360218 2.560897 18 C 1.383589 6.052467 7.796704 6.868402 4.492961 19 C 6.892483 5.342387 5.374687 14.318507 3.881855 20 C 6.896093 4.833754 5.387761 13.717922 3.858568 21 C 6.094932 2.206458 1.326335 12.349270 3.632737 22 C 2.316712 6.525951 7.972654 7.767224 4.856151 23 C 7.441456 5.490908 5.625009 14.611866 4.342905 24 C 2.467761 6.778931 8.653867 5.394465 5.615022 25 C 6.453043 1.323724 1.358418 11.817720 4.186909 26 C 3.754630 7.966125 9.727421 4.828743 6.903335 27 C 2.860507 6.592208 8.650022 4.829729 5.693921 28 C 4.895762 8.834776 10.662502 3.506551 8.012990 29 C 4.246487 7.613827 9.685968 3.506356 6.993703 30 C 5.099283 8.682758 10.649213 2.584844 8.058771 31 C 6.494110 9.818043 11.790594 1.157183 9.379559 32 H 3.327708 5.026419 6.155593 10.958621 2.149333 33 H 2.989346 2.738290 4.157705 9.517680 2.166151 34 H 4.086667 3.317901 3.925129 11.159066 2.198456 35 H 2.849295 5.378706 7.252946 9.405913 2.863897 36 H 4.092281 5.612607 7.081376 11.138639 2.796038 37 H 3.257979 6.456720 8.048934 10.165183 3.519250 38 H 3.827294 1.979821 4.108090 9.814109 1.957766 39 H 5.358792 3.627716 5.025705 11.691385 2.728832 40 H 7.614185 6.176548 5.935101 15.140787 4.742010 41 H 7.639133 5.399881 5.967477 14.143272 4.724338 42 H 6.441926 3.235120 2.152115 12.947519 4.029997 43 H 3.359152 7.379457 8.705551 7.729457 5.871527 44 H 7.159557 2.103593 2.153899 11.985575 5.027530 45 H 4.109950 8.371657 9.975480 5.626745 7.184604 46 H 2.494735 5.848719 7.993829 5.641571 4.924224 47 H 5.856041 9.782757 11.532976 3.492799 8.986202 48 H 4.875538 7.750163 9.886172 3.492382 7.322847 11 12 13 14 15 11 C 0.000000 12 C 2.562205 0.000000 13 C 2.544874 2.550631 0.000000 14 C 1.539401 3.932580 3.096373 0.000000 15 C 1.512360 2.929974 3.903548 2.501861 0.000000 16 C 3.175117 3.138758 1.395663 3.831340 4.514190 17 C 3.596755 3.656563 1.399623 3.668791 4.957438 18 C 3.695141 4.495922 5.966645 4.306137 2.231048 19 C 4.455627 4.442158 2.456344 4.849604 5.851034 20 C 4.770288 4.828649 2.447158 4.716252 6.207923 21 C 4.944670 2.544888 3.681838 6.180031 5.467403 22 C 3.929725 4.623361 6.236198 4.775356 2.449676 23 C 5.088432 5.115701 2.798436 5.194574 6.554149 24 C 4.967673 5.626812 7.119195 5.367842 3.598782 25 C 5.705694 3.500416 4.338039 6.663606 6.192843 26 C 6.192382 6.771168 8.411949 6.631384 4.741868 27 C 5.268375 5.883999 7.158382 5.444329 4.150403 28 C 7.391602 7.905681 9.529532 7.717466 5.994110 29 C 6.633726 7.157970 8.438791 6.720197 5.536794 30 C 7.588162 8.081346 9.548251 7.762401 6.333482 31 C 8.964033 9.404909 10.853417 9.071485 7.743823 32 H 1.090808 2.835212 2.647213 2.146096 2.103522 33 H 2.802925 1.090176 3.484012 4.168125 2.592193 34 H 2.785888 1.087375 2.846855 4.263844 3.146807 35 H 2.179900 4.224709 3.569765 1.089300 2.778020 36 H 2.179623 4.272495 2.728598 1.091227 3.454737 37 H 2.165682 4.721017 4.034885 1.091856 2.716464 38 H 3.239333 2.425984 2.781037 3.815101 3.771639 39 H 3.797728 3.888547 2.136023 3.701177 5.000538 40 H 5.160549 5.127393 3.429980 5.616073 6.483759 41 H 5.652122 5.729700 3.429216 5.424322 7.064810 42 H 5.129153 2.883206 3.967467 6.445620 5.649652 43 H 4.960415 5.498431 7.232695 5.811447 3.507014 44 H 6.558653 4.483240 5.146900 7.390964 7.031617 45 H 6.368431 6.944062 8.665279 6.921217 4.865725 46 H 4.634707 5.287484 6.328240 4.711242 3.758022 47 H 8.322769 8.805521 10.506011 8.681030 6.884024 48 H 7.101070 7.586197 8.696005 7.060046 6.167856 16 17 18 19 20 16 C 0.000000 17 C 2.368451 0.000000 18 C 6.688699 6.891858 0.000000 19 C 1.385005 2.784478 8.046106 0.000000 20 C 2.755661 1.392758 8.222370 2.425434 0.000000 21 C 3.849569 4.355465 6.870578 4.624047 5.058844 22 C 6.691697 7.350899 1.372590 8.039695 8.611525 23 C 2.362293 2.383294 8.700275 1.384721 1.383957 24 C 7.977183 7.892810 1.474032 9.328408 9.257999 25 C 5.021841 4.455616 7.305776 5.717821 5.211700 26 C 9.184652 9.250097 2.512366 10.548053 10.610442 27 C 8.202929 7.703411 2.494277 9.509175 9.074580 28 C 10.392565 10.262641 3.784715 11.750490 11.637418 29 C 9.532684 8.887258 3.773835 10.823881 10.249921 30 C 10.555965 10.106872 4.283573 11.883118 11.480713 31 C 11.906623 11.333922 5.711224 13.221194 12.700021 32 H 2.755020 3.874052 4.310547 3.984930 4.842184 33 H 4.166902 4.510277 3.672856 5.500575 5.771120 34 H 2.930497 4.137833 4.820632 4.206723 5.139190 35 H 4.567417 3.879711 4.150741 5.582581 5.019727 36 H 3.363054 3.056268 5.373951 4.144789 3.888055 37 H 4.542151 4.671731 4.295766 5.503656 5.611693 38 H 4.075257 2.950942 4.985794 5.138243 4.276646 39 H 3.350824 1.081115 6.707501 3.865561 2.140438 40 H 2.152677 3.866214 8.685723 1.081799 3.410319 41 H 3.837959 2.163665 8.993300 3.400592 1.082349 42 H 3.761575 4.822796 7.140761 4.461397 5.402599 43 H 7.604079 8.385568 2.217114 8.939951 9.631996 44 H 5.916668 5.028008 8.010644 6.515807 5.697261 45 H 9.293253 9.624774 2.741927 10.656214 10.957392 46 H 7.458647 6.758126 2.690632 8.722082 8.119073 47 H 11.314557 11.285817 4.654973 12.679841 12.658345 48 H 9.881066 8.981331 4.639471 11.121408 10.314233 21 22 23 24 25 21 C 0.000000 22 C 6.912096 0.000000 23 C 5.151449 8.882982 0.000000 24 C 7.872913 2.538989 9.873254 0.000000 25 C 2.102115 7.707657 5.773502 8.007390 0.000000 26 C 8.932863 3.022866 11.169515 1.405781 9.142834 27 C 8.033126 3.782931 9.865315 1.405119 7.811514 28 C 9.976517 4.406506 12.291475 2.429771 9.974777 29 C 9.176998 4.962780 11.114412 2.430325 8.765509 30 C 10.093288 5.220256 12.273484 2.809622 9.808429 31 C 11.321952 6.623387 13.553923 4.237283 10.888221 32 H 4.991325 4.210892 4.855630 5.697117 6.104273 33 H 3.201680 3.869554 6.154286 4.707069 3.872592 34 H 2.650653 4.636655 5.135376 6.090209 4.152150 35 H 6.466794 4.914124 5.740183 4.964492 6.620336 36 H 6.219612 5.793979 4.337233 6.437510 6.699117 37 H 7.051719 4.626741 5.950667 5.362420 7.671089 38 H 3.721215 5.714553 5.181531 5.690332 3.205610 39 H 4.721416 7.356054 3.363574 7.542356 4.373971 40 H 5.140861 8.528771 2.161194 10.030484 6.466243 41 H 5.833829 9.485297 2.144975 9.935103 5.671744 42 H 1.078798 6.978022 5.220249 8.257381 3.158660 43 H 7.642487 1.078233 9.847305 2.945213 8.505482 44 H 3.145003 8.524987 6.388395 8.572211 1.079244 45 H 9.090159 2.724010 11.394281 2.165073 9.526469 46 H 7.422953 4.058926 8.978776 2.150413 7.089726 47 H 10.832697 5.060066 13.272168 3.409626 10.893059 48 H 9.495385 5.903125 11.282640 3.410516 8.856618 26 27 28 29 30 26 C 0.000000 27 C 2.415576 0.000000 28 C 1.385548 2.790566 0.000000 29 C 2.790747 1.386981 2.428422 0.000000 30 C 2.414804 2.414564 1.404709 1.403043 0.000000 31 C 3.719813 3.720393 2.454136 2.453469 1.427661 32 H 6.808415 6.172873 8.083167 7.553994 8.416224 33 H 5.802738 5.009562 6.907876 6.254468 7.109038 34 H 7.123941 6.553479 8.347266 7.865050 8.681631 35 H 6.291580 4.785126 7.243972 5.975754 7.114324 36 H 7.716173 6.445247 8.789962 7.693110 8.786404 37 H 6.502327 5.592447 7.610489 6.845920 7.766717 38 H 7.026880 5.351230 7.893145 6.439627 7.642949 39 H 8.932030 7.173695 9.838784 8.267506 9.548690 40 H 11.188979 10.320297 12.439101 11.661055 12.662489 41 H 11.314226 9.623064 12.271061 10.724147 12.008475 42 H 9.247578 8.578606 10.370066 9.776732 10.617425 43 H 2.912443 4.321224 4.245757 5.318122 5.293051 44 H 9.706870 8.227477 10.428728 9.061724 10.137714 45 H 1.082429 3.403876 2.127530 3.873042 3.387927 46 H 3.394838 1.081326 3.871881 2.141211 3.394920 47 H 2.144248 3.873263 1.082701 3.410116 2.160271 48 H 3.873614 2.146176 3.410243 1.082868 2.158437 31 32 33 34 35 31 C 0.000000 32 H 9.817682 0.000000 33 H 8.426487 3.261813 0.000000 34 H 10.043283 2.634632 1.771600 0.000000 35 H 8.358838 3.059617 4.296538 4.781228 0.000000 36 H 10.071456 2.489680 4.739770 4.558102 1.773159 37 H 9.078753 2.465350 4.862696 4.897282 1.770877 38 H 8.814548 4.055412 2.603262 3.477235 3.521634 39 H 10.707995 4.340450 4.551810 4.595617 3.597330 40 H 14.026529 4.506558 6.178101 4.690089 6.445171 41 H 13.167593 5.819325 6.619451 6.133407 5.579680 42 H 11.891388 4.948567 3.589015 2.552747 6.889082 43 H 6.624864 5.139659 4.709407 5.414169 5.967869 44 H 11.122070 7.040378 4.765962 5.203198 7.229020 45 H 4.579672 6.828498 5.998623 7.135559 6.741907 46 H 4.591966 5.628468 4.524859 6.059471 3.949330 47 H 2.678738 8.950419 7.792063 9.179945 8.254745 48 H 2.677635 8.089683 6.741672 8.390126 6.198925 36 37 38 39 40 36 H 0.000000 37 H 1.767767 0.000000 38 H 4.038285 4.842662 0.000000 39 H 3.230325 4.761073 2.459152 0.000000 40 H 4.936244 6.138360 6.115307 4.947297 0.000000 41 H 4.560778 6.321503 4.816831 2.485306 4.298796 42 H 6.466179 7.217002 4.544034 5.368497 4.764677 43 H 6.823092 5.583051 6.708528 8.413446 9.360004 44 H 7.401338 8.429629 3.735696 4.783870 7.298706 45 H 8.006192 6.697928 7.542531 9.418605 11.207697 46 H 5.643061 5.009549 4.444576 6.168623 9.587713 47 H 9.762989 8.511490 8.920511 10.890274 13.328962 48 H 7.954484 7.271026 6.528598 8.255202 12.017094 41 42 43 44 45 41 H 0.000000 42 H 6.267908 0.000000 43 H 10.525496 7.636695 0.000000 44 H 5.976217 4.172527 9.323560 0.000000 45 H 11.731785 9.283135 2.251659 10.171976 0.000000 46 H 8.618911 8.034779 4.802413 7.479407 4.299315 47 H 13.314629 11.178053 4.688600 11.354596 2.446837 48 H 10.686628 10.184390 6.337871 9.035700 4.955889 46 47 48 46 H 0.000000 47 H 4.954578 0.000000 48 H 2.469026 4.306051 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2707614 0.0615452 0.0585554 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 3072.5308801234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= -0.002881 -0.003997 0.003636 Rot= 1.000000 0.000087 -0.000014 -0.000020 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= 42865200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2894 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3153 340. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82480904 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.000221140 0.000104131 -0.000175750 2 9 0.000180706 0.000163994 -0.000061667 3 9 -0.000118852 -0.000028792 0.000012514 4 8 0.000088327 0.000324556 0.000012669 5 7 -0.000160931 -0.000156805 -0.000243994 6 7 0.000224128 0.000014536 0.000160606 7 7 0.000264299 -0.000068128 0.000187324 8 7 0.000008058 -0.000115727 -0.000143678 9 7 -0.000318595 -0.000087247 0.000149727 10 6 0.000077693 -0.000252685 0.000345019 11 6 -0.000078193 0.000237160 -0.000375341 12 6 -0.000243189 0.000015808 -0.000167248 13 6 0.000104459 0.000099108 -0.000360239 14 6 0.000029463 0.000105134 0.000046298 15 6 0.000205615 -0.000136138 0.000153226 16 6 0.000198257 -0.000056331 0.000235960 17 6 0.000259204 -0.000036072 0.000249514 18 6 -0.000152930 0.000178476 -0.000259203 19 6 -0.000197366 0.000006942 -0.000164044 20 6 -0.000260090 -0.000091263 0.000043083 21 6 0.000475087 0.000351554 -0.000044450 22 6 0.000022336 -0.000134554 0.000131815 23 6 0.000252016 0.000075259 -0.000018898 24 6 0.000033008 0.000038073 -0.000168379 25 6 -0.000248953 -0.000070902 0.000104963 26 6 -0.000104532 0.000090044 -0.000243921 27 6 -0.000171374 -0.000167469 0.000342718 28 6 -0.000228835 0.000046110 -0.000243428 29 6 0.000179413 -0.000075737 0.000348004 30 6 0.000017915 0.000002390 0.000032846 31 6 0.000571868 0.000152325 -0.000259730 32 1 -0.000098597 -0.000140864 0.000118607 33 1 0.000040414 -0.000061395 -0.000003284 34 1 -0.000150538 -0.000167793 0.000158221 35 1 -0.000025286 0.000067675 0.000096425 36 1 -0.000136283 0.000042068 -0.000036075 37 1 0.000030813 -0.000054420 -0.000008816 38 1 -0.000288819 -0.000185769 -0.000000112 39 1 0.000101793 -0.000013206 -0.000015240 40 1 0.000027768 0.000006640 -0.000034779 41 1 0.000015726 0.000003186 0.000069480 42 1 -0.000103525 -0.000040443 0.000020265 43 1 -0.000016593 -0.000001422 -0.000044384 44 1 -0.000016637 0.000059187 0.000021062 45 1 -0.000030479 -0.000041073 0.000067235 46 1 -0.000161472 -0.000037845 0.000023532 47 1 0.000062597 0.000037154 -0.000083601 48 1 0.000062248 0.000000572 0.000025149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571868 RMS 0.000163520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555650 RMS 0.000129346 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= -1.40D-04 DEPred=-1.43D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.2426D-01 3.7197D-01 Trust test= 9.78D-01 RLast= 1.24D-01 DXMaxT set to 3.72D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00236 0.00250 0.00353 0.00617 0.00766 Eigenvalues --- 0.00920 0.01104 0.01173 0.01410 0.01573 Eigenvalues --- 0.01584 0.01647 0.01696 0.01696 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 0.02640 0.03567 0.04621 Eigenvalues --- 0.04823 0.04946 0.05389 0.05470 0.05629 Eigenvalues --- 0.05856 0.06575 0.06883 0.09407 0.12832 Eigenvalues --- 0.14714 0.15946 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 0.17004 Eigenvalues --- 0.17101 0.18500 0.19128 0.21918 0.22211 Eigenvalues --- 0.22561 0.22759 0.23138 0.23647 0.23865 Eigenvalues --- 0.23954 0.24095 0.24682 0.24742 0.24887 Eigenvalues --- 0.24986 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25403 0.26305 0.27121 0.27334 0.28236 Eigenvalues --- 0.28596 0.29236 0.31352 0.32020 0.34564 Eigenvalues --- 0.34623 0.34682 0.34752 0.34961 0.35140 Eigenvalues --- 0.35238 0.35582 0.35619 0.35636 0.35716 Eigenvalues --- 0.35755 0.35792 0.35802 0.36079 0.36139 Eigenvalues --- 0.36232 0.37257 0.40838 0.41394 0.41939 Eigenvalues --- 0.42242 0.42720 0.43216 0.44940 0.45049 Eigenvalues --- 0.46102 0.46406 0.46656 0.46926 0.47298 Eigenvalues --- 0.47568 0.47897 0.48195 0.48546 0.50631 Eigenvalues --- 0.50806 0.52479 0.52662 0.53947 0.57863 Eigenvalues --- 0.60752 0.65224 1.30140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.87528063D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00074 0.33927 0.22815 0.43183 Iteration 1 RMS(Cart)= 0.01393438 RMS(Int)= 0.00003832 Iteration 2 RMS(Cart)= 0.00008316 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33183 -0.00021 0.00371 -0.00392 -0.00021 3.33162 R2 3.25289 0.00012 0.00321 -0.00300 0.00021 3.25310 R3 2.57950 -0.00003 0.00212 -0.00210 0.00002 2.57952 R4 2.56374 0.00012 -0.00594 0.00591 -0.00003 2.56371 R5 2.68138 -0.00005 -0.00403 0.00382 -0.00020 2.68118 R6 1.84152 -0.00014 -0.00041 0.00032 -0.00009 1.84143 R7 2.57237 -0.00010 -0.00038 0.00016 -0.00022 2.57215 R8 2.75829 -0.00011 -0.00214 0.00199 -0.00015 2.75815 R9 2.54252 -0.00012 0.00279 -0.00272 0.00007 2.54260 R10 2.45198 -0.00012 -0.00302 0.00287 -0.00016 2.45182 R11 2.61460 -0.00038 -0.00114 0.00075 -0.00039 2.61421 R12 2.50147 0.00010 0.00074 -0.00061 0.00013 2.50160 R13 2.50641 -0.00011 -0.00319 0.00292 -0.00027 2.50614 R14 2.56704 -0.00021 -0.00128 0.00107 -0.00021 2.56682 R15 2.18676 -0.00036 -0.00095 0.00082 -0.00013 2.18663 R16 2.97290 -0.00039 0.00285 -0.00362 -0.00077 2.97213 R17 2.93700 -0.00028 0.00053 -0.00101 -0.00048 2.93651 R18 2.91886 -0.00056 -0.00066 -0.00002 -0.00068 2.91817 R19 2.90905 -0.00019 -0.00027 0.00002 -0.00025 2.90880 R20 2.85795 -0.00003 -0.00048 0.00034 -0.00014 2.85781 R21 2.06133 0.00020 0.00111 -0.00082 0.00030 2.06162 R22 2.06013 0.00003 0.00019 -0.00013 0.00006 2.06019 R23 2.05484 0.00025 0.00037 -0.00010 0.00027 2.05511 R24 2.63742 -0.00022 -0.00092 0.00073 -0.00019 2.63724 R25 2.64490 -0.00034 -0.00019 -0.00011 -0.00030 2.64461 R26 2.05848 -0.00006 -0.00065 0.00061 -0.00004 2.05843 R27 2.06212 0.00013 0.00039 -0.00027 0.00012 2.06224 R28 2.06331 0.00006 0.00017 -0.00009 0.00007 2.06338 R29 2.61728 0.00011 -0.00037 0.00047 0.00010 2.61738 R30 2.63193 0.00018 -0.00062 0.00076 0.00014 2.63208 R31 2.04301 0.00007 0.00039 -0.00031 0.00008 2.04309 R32 2.59382 0.00015 -0.00033 0.00048 0.00015 2.59397 R33 2.78552 -0.00009 0.00037 -0.00049 -0.00012 2.78540 R34 2.61674 -0.00007 0.00105 -0.00111 -0.00006 2.61669 R35 2.04430 -0.00004 -0.00002 -0.00004 -0.00006 2.04425 R36 2.61530 -0.00009 0.00089 -0.00095 -0.00006 2.61524 R37 2.04534 -0.00007 0.00008 -0.00017 -0.00008 2.04526 R38 2.03863 0.00007 0.00049 -0.00043 0.00006 2.03870 R39 2.03756 -0.00004 -0.00000 -0.00006 -0.00006 2.03750 R40 2.65654 -0.00017 -0.00152 0.00134 -0.00018 2.65636 R41 2.65529 -0.00045 -0.00056 0.00009 -0.00047 2.65482 R42 2.03948 0.00003 0.00010 -0.00011 -0.00001 2.03947 R43 2.61831 0.00011 0.00007 0.00005 0.00012 2.61843 R44 2.04549 0.00008 0.00078 -0.00069 0.00009 2.04559 R45 2.62102 0.00022 0.00003 0.00018 0.00021 2.62122 R46 2.04341 0.00012 0.00028 -0.00012 0.00016 2.04357 R47 2.65452 -0.00025 -0.00078 0.00052 -0.00027 2.65425 R48 2.04601 0.00000 0.00029 -0.00029 0.00000 2.04601 R49 2.65137 -0.00018 -0.00074 0.00056 -0.00018 2.65119 R50 2.04632 -0.00002 0.00034 -0.00037 -0.00003 2.04629 R51 2.69789 0.00028 0.00154 -0.00122 0.00033 2.69821 A1 1.55914 -0.00008 -0.00149 0.00132 -0.00017 1.55896 A2 1.89078 -0.00030 0.00192 -0.00263 -0.00070 1.89007 A3 2.10450 -0.00020 -0.00097 0.00064 -0.00033 2.10417 A4 1.90608 -0.00003 -0.00152 0.00150 -0.00001 1.90607 A5 2.27260 0.00022 0.00248 -0.00215 0.00034 2.27294 A6 1.96520 0.00007 0.00226 -0.00223 0.00002 1.96522 A7 1.79793 -0.00004 0.00121 -0.00162 -0.00042 1.79751 A8 1.79878 -0.00002 0.00220 -0.00272 -0.00052 1.79826 A9 1.87106 0.00009 0.00215 -0.00197 0.00018 1.87125 A10 1.90289 -0.00009 0.00037 -0.00059 -0.00021 1.90268 A11 1.92518 -0.00000 -0.00106 0.00104 -0.00002 1.92515 A12 1.92028 0.00016 0.00190 -0.00153 0.00037 1.92065 A13 1.90970 -0.00014 -0.00474 0.00450 -0.00024 1.90946 A14 1.93372 -0.00002 0.00142 -0.00149 -0.00007 1.93365 A15 1.95071 -0.00019 -0.00278 0.00223 -0.00053 1.95018 A16 1.98274 -0.00003 0.00002 -0.00051 -0.00048 1.98226 A17 1.85272 0.00010 0.00034 0.00004 0.00038 1.85310 A18 1.92210 0.00016 -0.00072 0.00074 0.00005 1.92215 A19 1.88756 0.00000 0.00222 -0.00184 0.00037 1.88793 A20 1.86214 -0.00003 0.00128 -0.00096 0.00032 1.86245 A21 1.96137 -0.00018 0.00061 -0.00104 -0.00043 1.96094 A22 1.88587 -0.00004 -0.00017 -0.00016 -0.00033 1.88554 A23 1.87172 0.00023 0.00208 -0.00119 0.00088 1.87261 A24 1.89772 0.00000 -0.00362 0.00306 -0.00056 1.89716 A25 1.94495 -0.00002 -0.00042 0.00063 0.00021 1.94516 A26 1.90055 0.00001 0.00164 -0.00141 0.00023 1.90077 A27 2.15315 -0.00052 0.00079 -0.00146 -0.00067 2.15248 A28 2.10824 0.00028 -0.00108 0.00143 0.00036 2.10860 A29 2.02177 0.00024 0.00024 0.00006 0.00031 2.02207 A30 1.93532 -0.00015 -0.00483 0.00428 -0.00054 1.93479 A31 1.93293 -0.00006 0.00017 -0.00028 -0.00010 1.93283 A32 1.91308 0.00008 0.00141 -0.00112 0.00029 1.91337 A33 1.89919 0.00007 0.00125 -0.00120 0.00006 1.89924 A34 1.89479 0.00004 0.00124 -0.00114 0.00009 1.89488 A35 1.88748 0.00003 0.00090 -0.00069 0.00022 1.88770 A36 1.97673 0.00010 -0.00046 0.00066 0.00020 1.97694 A37 2.10049 0.00001 0.00193 -0.00189 0.00006 2.10055 A38 2.20515 -0.00011 -0.00133 0.00114 -0.00018 2.20496 A39 2.08567 -0.00025 -0.00058 0.00022 -0.00035 2.08531 A40 2.03154 0.00034 0.00048 -0.00000 0.00048 2.03202 A41 2.16598 -0.00009 0.00009 -0.00022 -0.00013 2.16585 A42 2.13654 -0.00014 -0.00066 0.00044 -0.00022 2.13632 A43 2.06476 0.00000 -0.00378 0.00365 -0.00013 2.06463 A44 2.08185 0.00013 0.00444 -0.00410 0.00035 2.08220 A45 1.99659 -0.00002 -0.00060 0.00056 -0.00003 1.99656 A46 2.08404 -0.00033 -0.00222 0.00155 -0.00068 2.08336 A47 2.20255 0.00035 0.00282 -0.00211 0.00071 2.20326 A48 2.04302 -0.00005 0.00106 -0.00109 -0.00003 2.04299 A49 2.11268 0.00003 0.00056 -0.00051 0.00005 2.11272 A50 2.12749 0.00002 -0.00162 0.00160 -0.00002 2.12747 A51 2.06394 -0.00000 0.00177 -0.00170 0.00006 2.06401 A52 2.11860 0.00001 0.00129 -0.00126 0.00002 2.11862 A53 2.10064 -0.00000 -0.00305 0.00296 -0.00009 2.10055 A54 1.92553 0.00007 -0.00027 0.00063 0.00036 1.92589 A55 2.14697 0.00000 0.00014 -0.00014 0.00000 2.14697 A56 2.21064 -0.00007 0.00015 -0.00050 -0.00035 2.21029 A57 1.92706 -0.00006 0.00030 -0.00032 -0.00002 1.92704 A58 2.10192 0.00004 0.00113 -0.00110 0.00003 2.10195 A59 2.25420 0.00002 -0.00143 0.00142 -0.00001 2.25418 A60 2.06603 -0.00007 0.00106 -0.00115 -0.00009 2.06593 A61 2.08204 0.00003 0.00144 -0.00136 0.00008 2.08212 A62 2.13512 0.00004 -0.00250 0.00251 0.00001 2.13513 A63 2.11989 0.00034 0.00167 -0.00097 0.00070 2.12059 A64 2.09526 -0.00028 -0.00212 0.00155 -0.00057 2.09469 A65 2.06803 -0.00006 0.00045 -0.00058 -0.00013 2.06790 A66 1.99643 0.00001 -0.00162 0.00221 0.00058 1.99702 A67 2.12682 0.00004 0.00098 -0.00114 -0.00016 2.12666 A68 2.15993 -0.00005 0.00063 -0.00106 -0.00043 2.15950 A69 2.11229 0.00004 -0.00021 0.00027 0.00007 2.11236 A70 2.10124 -0.00005 -0.00075 0.00063 -0.00012 2.10112 A71 2.06964 0.00001 0.00095 -0.00090 0.00005 2.06968 A72 2.11212 -0.00002 -0.00130 0.00123 -0.00008 2.11204 A73 2.07974 -0.00011 -0.00269 0.00234 -0.00035 2.07938 A74 2.09133 0.00013 0.00400 -0.00357 0.00043 2.09176 A75 2.09203 0.00013 0.00107 -0.00081 0.00026 2.09230 A76 2.09658 0.00004 0.00141 -0.00120 0.00021 2.09679 A77 2.09456 -0.00018 -0.00248 0.00201 -0.00048 2.09409 A78 2.09199 0.00020 0.00196 -0.00154 0.00042 2.09241 A79 2.09741 -0.00003 0.00047 -0.00047 -0.00000 2.09741 A80 2.09379 -0.00016 -0.00243 0.00201 -0.00042 2.09337 A81 2.08990 -0.00028 -0.00197 0.00143 -0.00054 2.08935 A82 2.09610 0.00012 0.00038 -0.00015 0.00023 2.09632 A83 2.09719 0.00016 0.00159 -0.00128 0.00032 2.09751 A84 3.14146 -0.00002 -0.00045 0.00017 -0.00028 3.14118 A85 3.14142 -0.00002 -0.00052 0.00012 -0.00039 3.14102 D1 0.00973 -0.00003 -0.00134 0.00058 -0.00076 0.00897 D2 3.11074 0.00003 0.00289 -0.00162 0.00126 3.11200 D3 -0.00696 0.00004 0.00184 -0.00114 0.00070 -0.00626 D4 3.13123 0.00001 0.00111 -0.00097 0.00014 3.13138 D5 -2.75948 -0.00026 0.00417 -0.00712 -0.00294 -2.76242 D6 -0.68123 -0.00007 0.00786 -0.01037 -0.00252 -0.68375 D7 1.44581 -0.00014 0.00919 -0.01194 -0.00275 1.44305 D8 3.13888 -0.00007 -0.00258 0.00177 -0.00080 3.13808 D9 -0.00056 -0.00013 -0.00320 0.00159 -0.00160 -0.00216 D10 -1.01579 0.00003 -0.00873 0.00992 0.00119 -1.01460 D11 1.07798 -0.00010 -0.01297 0.01298 0.00002 1.07800 D12 3.12424 0.00001 -0.01003 0.01062 0.00058 3.12482 D13 2.12314 0.00010 -0.00797 0.01015 0.00218 2.12532 D14 -2.06628 -0.00003 -0.01221 0.01321 0.00101 -2.06527 D15 -0.02002 0.00008 -0.00927 0.01085 0.00157 -0.01845 D16 -0.00339 0.00015 0.00338 -0.00160 0.00178 -0.00161 D17 -3.13567 -0.00000 0.00001 -0.00016 -0.00015 -3.13581 D18 3.14063 0.00008 0.00269 -0.00181 0.00088 3.14151 D19 0.00836 -0.00007 -0.00068 -0.00037 -0.00105 0.00731 D20 -0.00964 0.00001 0.00042 0.00017 0.00060 -0.00904 D21 -3.10775 -0.00007 -0.00418 0.00261 -0.00158 -3.10932 D22 0.00419 0.00003 0.00106 -0.00110 -0.00004 0.00414 D23 -3.13383 0.00001 -0.00016 0.00007 -0.00008 -3.13391 D24 0.00437 0.00008 0.00206 -0.00111 0.00095 0.00532 D25 -3.13930 0.00002 -0.00025 0.00038 0.00013 -3.13917 D26 0.00565 -0.00009 -0.00197 0.00085 -0.00112 0.00453 D27 3.13750 0.00007 0.00154 -0.00065 0.00090 3.13840 D28 -0.00636 0.00001 -0.00012 0.00020 0.00007 -0.00628 D29 3.13735 0.00006 0.00224 -0.00133 0.00092 3.13827 D30 -0.92203 -0.00000 0.00575 -0.00361 0.00215 -0.91988 D31 1.26608 0.00003 0.00259 -0.00118 0.00140 1.26748 D32 -2.97629 0.00004 0.00437 -0.00261 0.00176 -2.97453 D33 -2.98903 -0.00004 0.00300 -0.00092 0.00209 -2.98694 D34 -0.80092 -0.00001 -0.00017 0.00151 0.00134 -0.79958 D35 1.23989 0.00000 0.00162 0.00008 0.00170 1.24159 D36 1.16581 -0.00003 0.00309 -0.00100 0.00210 1.16791 D37 -2.92926 -0.00000 -0.00007 0.00142 0.00134 -2.92792 D38 -0.88845 0.00001 0.00172 -0.00001 0.00171 -0.88674 D39 1.14765 -0.00029 -0.01445 -0.00051 -0.01497 1.13268 D40 -0.93923 -0.00014 -0.01222 -0.00170 -0.01392 -0.95315 D41 -3.03417 -0.00014 -0.01165 -0.00233 -0.01397 -3.04814 D42 -3.08823 -0.00015 -0.01053 -0.00412 -0.01466 -3.10288 D43 1.10808 0.00001 -0.00830 -0.00531 -0.01361 1.09447 D44 -0.98686 0.00001 -0.00772 -0.00594 -0.01366 -1.00052 D45 -0.97422 -0.00022 -0.01428 -0.00047 -0.01475 -0.98897 D46 -3.06109 -0.00007 -0.01205 -0.00166 -0.01371 -3.07480 D47 1.12715 -0.00007 -0.01148 -0.00229 -0.01376 1.11339 D48 -3.11221 0.00015 0.00689 0.00574 0.01263 -3.09959 D49 0.03763 0.00015 0.01085 0.00215 0.01300 0.05063 D50 1.11675 0.00013 0.00774 0.00482 0.01256 1.12931 D51 -2.01660 0.00013 0.01170 0.00123 0.01294 -2.00366 D52 -1.00351 0.00003 0.00759 0.00472 0.01230 -0.99120 D53 2.14634 0.00003 0.01155 0.00113 0.01268 2.15902 D54 1.12795 -0.00004 0.00469 -0.00550 -0.00081 1.12714 D55 -0.98234 0.00001 0.00622 -0.00668 -0.00046 -0.98280 D56 -3.06350 -0.00004 0.00410 -0.00495 -0.00085 -3.06436 D57 -1.09327 0.00003 0.00730 -0.00711 0.00018 -1.09309 D58 3.07962 0.00008 0.00882 -0.00828 0.00054 3.08016 D59 0.99846 0.00003 0.00670 -0.00656 0.00014 0.99860 D60 -3.12198 -0.00003 0.00488 -0.00531 -0.00043 -3.12242 D61 1.05091 0.00002 0.00641 -0.00648 -0.00008 1.05084 D62 -1.03025 -0.00003 0.00428 -0.00476 -0.00047 -1.03073 D63 1.92557 0.00003 0.00103 -0.00237 -0.00135 1.92422 D64 -1.26232 0.00011 0.00587 -0.00490 0.00097 -1.26135 D65 -2.15432 -0.00012 -0.00321 0.00082 -0.00239 -2.15671 D66 0.94098 -0.00005 0.00164 -0.00171 -0.00007 0.94091 D67 -0.10974 -0.00005 -0.00022 -0.00153 -0.00174 -0.11149 D68 2.98556 0.00002 0.00463 -0.00405 0.00057 2.98613 D69 0.00648 0.00006 0.00277 -0.00185 0.00092 0.00740 D70 -3.13567 -0.00000 0.00269 -0.00252 0.00016 -3.13551 D71 3.14020 0.00006 -0.00102 0.00159 0.00056 3.14076 D72 -0.00195 -0.00000 -0.00111 0.00091 -0.00020 -0.00215 D73 3.13586 -0.00001 -0.00296 0.00275 -0.00022 3.13564 D74 0.00326 0.00002 -0.00375 0.00391 0.00016 0.00342 D75 0.00192 -0.00000 0.00071 -0.00058 0.00014 0.00206 D76 -3.13068 0.00002 -0.00007 0.00059 0.00052 -3.13016 D77 -3.14122 -0.00006 0.00064 -0.00125 -0.00061 3.14136 D78 0.00117 -0.00005 0.00068 -0.00123 -0.00055 0.00062 D79 0.00092 0.00001 0.00072 -0.00059 0.00013 0.00105 D80 -3.13988 0.00002 0.00076 -0.00057 0.00019 -3.13969 D81 -0.00091 0.00001 0.00001 -0.00003 -0.00001 -0.00092 D82 -3.13978 0.00000 -0.00105 0.00102 -0.00003 -3.13981 D83 3.13161 -0.00002 0.00077 -0.00117 -0.00040 3.13121 D84 -0.00726 -0.00002 -0.00030 -0.00012 -0.00042 -0.00768 D85 0.00328 -0.00005 -0.00203 0.00149 -0.00054 0.00275 D86 -3.13453 -0.00001 -0.00123 0.00131 0.00008 -3.13444 D87 3.14102 -0.00003 -0.00074 0.00024 -0.00050 3.14052 D88 0.00321 0.00001 0.00006 0.00006 0.00012 0.00333 D89 -3.02581 -0.00001 0.00391 -0.00453 -0.00062 -3.02642 D90 0.11687 -0.00001 0.00443 -0.00514 -0.00071 0.11616 D91 0.11982 -0.00003 0.00255 -0.00321 -0.00066 0.11916 D92 -3.02069 -0.00003 0.00307 -0.00382 -0.00075 -3.02144 D93 -3.14158 0.00000 0.00031 -0.00036 -0.00005 3.14155 D94 0.00024 -0.00000 0.00009 -0.00008 0.00001 0.00025 D95 -0.00079 -0.00001 0.00027 -0.00038 -0.00012 -0.00091 D96 3.14103 -0.00001 0.00005 -0.00011 -0.00005 3.14098 D97 3.14159 -0.00001 -0.00066 0.00066 -0.00000 3.14159 D98 -0.00024 -0.00000 -0.00044 0.00038 -0.00007 -0.00030 D99 -0.00269 -0.00000 0.00040 -0.00038 0.00002 -0.00268 D100 3.13866 0.00000 0.00062 -0.00066 -0.00005 3.13862 D101 -3.13583 0.00000 0.00073 -0.00076 -0.00003 -3.13587 D102 0.01279 0.00000 0.00164 -0.00156 0.00007 0.01286 D103 0.00469 0.00000 0.00022 -0.00016 0.00006 0.00475 D104 -3.12987 0.00001 0.00113 -0.00096 0.00016 -3.12970 D105 3.13695 -0.00000 -0.00085 0.00085 0.00001 3.13695 D106 -0.00309 -0.00000 -0.00140 0.00138 -0.00002 -0.00311 D107 -0.00360 -0.00000 -0.00035 0.00026 -0.00008 -0.00368 D108 3.13955 -0.00000 -0.00090 0.00079 -0.00011 3.13945 D109 -0.00267 -0.00000 0.00007 -0.00009 -0.00002 -0.00269 D110 -3.14039 0.00000 0.00027 -0.00022 0.00005 -3.14034 D111 3.13202 -0.00000 -0.00082 0.00070 -0.00012 3.13189 D112 -0.00570 -0.00000 -0.00063 0.00057 -0.00006 -0.00576 D113 0.00049 0.00000 0.00017 -0.00011 0.00007 0.00056 D114 -3.13977 -0.00000 0.00009 -0.00013 -0.00004 -3.13981 D115 3.14052 0.00000 0.00073 -0.00063 0.00009 3.14061 D116 0.00026 -0.00000 0.00065 -0.00066 -0.00002 0.00024 D117 -0.00053 0.00000 -0.00025 0.00025 0.00000 -0.00053 D118 -3.14157 0.00000 -0.00014 0.00023 0.00009 -3.14148 D119 3.13719 -0.00000 -0.00043 0.00037 -0.00006 3.13713 D120 -0.00384 0.00000 -0.00032 0.00035 0.00003 -0.00381 D121 0.00161 -0.00000 0.00012 -0.00015 -0.00003 0.00159 D122 -3.14054 -0.00000 0.00001 -0.00013 -0.00012 -3.14066 D123 -3.14131 0.00000 0.00021 -0.00012 0.00008 -3.14123 D124 -0.00028 0.00000 0.00010 -0.00010 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.101306 0.001800 NO RMS Displacement 0.013950 0.001200 NO Predicted change in Energy=-2.495982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751160 -1.704072 2.556199 2 9 0 -3.584522 -1.135988 1.758773 3 9 0 -7.066854 -1.207712 -1.384730 4 8 0 -0.925880 0.291256 -1.308640 5 7 0 -2.132352 2.082451 0.699560 6 7 0 1.559526 -1.011200 0.218367 7 7 0 -1.801623 2.806162 -0.404756 8 7 0 -3.440614 3.842043 0.746271 9 7 0 8.710998 0.931711 -1.609047 10 6 0 -1.591935 -0.206815 -0.159146 11 6 0 -0.889417 -1.556944 0.237432 12 6 0 -1.451934 0.825248 0.994096 13 6 0 -3.079091 -0.476107 -0.476162 14 6 0 -0.811894 -2.530222 -0.952556 15 6 0 0.482052 -1.369054 0.846351 16 6 0 -3.996704 -0.924956 0.474692 17 6 0 -3.582493 -0.286122 -1.768059 18 6 0 2.667100 -0.966217 1.046015 19 6 0 -5.331738 -1.178076 0.206361 20 6 0 -4.915771 -0.525437 -2.092233 21 6 0 -3.111258 2.718279 1.368736 22 6 0 2.414115 -1.309297 2.350822 23 6 0 -5.763966 -0.968007 -1.092261 24 6 0 3.971287 -0.566896 0.487247 25 6 0 -2.615834 3.847470 -0.332942 26 6 0 5.149711 -0.636625 1.250403 27 6 0 4.056510 -0.102642 -0.835957 28 6 0 6.369611 -0.252339 0.717407 29 6 0 5.272184 0.283664 -1.380865 30 6 0 6.439699 0.212351 -0.606211 31 6 0 7.694209 0.609486 -1.160465 32 1 0 -1.515140 -2.010340 1.007567 33 1 0 -0.393794 1.041096 1.143440 34 1 0 -1.868011 0.442407 1.923077 35 1 0 -0.179065 -2.127437 -1.742375 36 1 0 -1.805697 -2.721444 -1.360852 37 1 0 -0.391255 -3.481829 -0.621281 38 1 0 -1.091605 1.249733 -1.366882 39 1 0 -2.902883 0.050739 -2.538487 40 1 0 -6.001126 -1.523666 0.982707 41 1 0 -5.287310 -0.374540 -3.097506 42 1 0 -3.538748 2.340324 2.284314 43 1 0 3.092324 -1.349120 3.188055 44 1 0 -2.608948 4.628221 -1.078020 45 1 0 5.121267 -1.000093 2.269638 46 1 0 3.156805 -0.046566 -1.433316 47 1 0 7.268526 -0.313088 1.317832 48 1 0 5.321980 0.641027 -2.401835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444856 0.000000 3 F 8.769187 4.691843 0.000000 4 O 4.661629 4.302840 6.321729 0.000000 5 N 5.108768 3.686337 6.286394 2.949037 0.000000 6 N 2.568849 5.371187 8.776273 3.194587 4.840680 7 N 5.968766 4.837369 6.692846 2.812238 1.361122 8 N 7.183746 5.081994 6.571972 4.811926 2.193147 9 N 9.362459 12.915007 15.923820 9.662807 11.145945 10 C 3.886511 2.917564 5.698999 1.418817 2.504030 11 C 2.844261 3.123344 6.396414 2.409878 3.873454 12 C 3.700169 2.996516 6.427991 2.421667 1.459548 13 C 5.037255 2.384500 4.154876 2.432732 2.970666 14 C 3.928999 4.121003 6.407833 2.846143 5.074431 15 C 1.763019 4.174190 7.873357 3.063150 4.332383 16 C 5.242319 1.365026 3.600447 3.753586 3.545542 17 C 6.284134 3.627785 3.624506 2.757177 3.715130 18 C 2.548708 6.294412 10.035771 4.476063 5.696415 19 C 6.542175 2.337631 2.354374 4.885258 4.594600 20 C 7.423692 4.120102 2.364999 4.147316 4.726796 21 C 5.990453 3.902753 6.216247 4.223111 1.345486 22 C 1.721466 6.030274 10.190851 5.206630 5.907705 23 C 7.503327 3.592574 1.356655 5.003963 5.069964 24 C 3.992863 7.683156 11.214076 5.286197 6.657216 25 C 7.106575 5.490764 6.817089 4.056426 2.101216 26 C 4.710817 8.763254 12.510576 6.657512 7.792640 27 C 4.999664 8.135465 11.191584 5.020238 6.740508 28 C 6.087338 10.047390 13.633427 7.591084 8.816742 29 C 6.315951 9.503367 12.428841 6.198490 7.898795 30 C 6.784762 10.387309 13.603296 7.399418 8.870309 31 C 8.208050 11.780425 14.874189 8.627234 10.108938 32 H 2.761915 2.368786 6.098264 3.318039 4.150513 33 H 3.292834 3.911403 7.481879 2.618792 2.074616 34 H 3.445036 2.337678 6.379064 3.369637 2.063157 35 H 4.418405 4.983789 6.958121 2.568255 5.244191 36 H 4.787050 3.925551 5.474644 3.138976 5.237309 37 H 3.816008 4.622184 7.093524 3.872267 5.978064 38 H 5.245123 4.655751 6.460878 0.974440 2.459015 39 H 6.510547 4.509922 4.500390 2.340708 3.899553 40 H 6.935545 2.567596 2.615408 5.856820 5.296382 41 H 8.378255 5.202186 2.606636 4.760820 5.514370 42 H 5.902064 3.516110 6.204674 4.892348 2.134454 43 H 2.450772 6.831438 11.141780 6.249565 6.727966 44 H 8.037152 6.498095 7.350178 4.657806 3.141318 45 H 4.435712 8.721823 12.725871 7.144203 8.036306 46 H 4.944763 7.538021 10.289500 4.098534 6.087450 47 H 6.778234 10.893128 14.615311 8.626232 9.720976 48 H 7.139607 9.989706 12.567241 6.352414 8.201428 6 7 8 9 10 6 N 0.000000 7 N 5.124242 0.000000 8 N 6.988136 2.254818 0.000000 9 N 7.632686 10.746119 12.715314 0.000000 10 C 3.274333 3.030235 4.542097 10.466560 0.000000 11 C 2.509087 4.503467 5.993045 10.088154 1.572786 12 C 3.611535 2.450121 3.621784 10.491561 1.553937 13 C 4.720748 3.522827 4.502384 11.927765 1.544232 14 C 3.049938 5.454965 7.099433 10.153888 2.576080 15 C 1.297448 4.920657 6.523255 8.890334 2.581326 16 C 5.562808 4.417358 4.807002 13.010568 2.588512 17 C 5.559855 3.819988 4.835673 12.354688 2.560705 18 C 1.383382 6.025368 7.779035 6.868783 4.490933 19 C 6.893294 5.358108 5.391609 14.315911 3.881117 20 C 6.892336 4.862616 5.413693 13.712971 3.858268 21 C 6.086755 2.206387 1.326191 12.321718 3.633035 22 C 2.316581 6.504050 7.961705 7.768746 4.854260 23 C 7.439969 5.515177 5.649314 14.608236 4.342345 24 C 2.467042 6.745345 8.627984 5.394917 5.612212 25 C 6.429950 1.323790 1.358305 11.765510 4.185189 26 C 3.754308 7.931795 9.700840 4.828964 6.900822 27 C 2.858672 6.554753 8.618054 4.830302 5.689802 28 C 4.895083 8.796747 10.630396 3.506630 8.009784 29 C 4.244767 7.573278 9.648815 3.506775 6.989228 30 C 5.098343 8.642212 10.612468 2.584948 8.054981 31 C 6.493238 9.775854 11.750292 1.157114 9.375578 32 H 3.327864 5.027466 6.166531 10.957929 2.149376 33 H 2.980460 2.737581 4.157662 9.512381 2.165538 34 H 4.094755 3.318215 3.926255 11.163814 2.198490 35 H 2.848367 5.363051 7.243325 9.402626 2.862098 36 H 4.091893 5.609685 7.084652 11.135888 2.795202 37 H 3.258000 6.447856 8.050335 10.163957 3.518652 38 H 3.827967 1.962723 4.086971 9.810750 1.957164 39 H 5.351734 3.654850 5.045074 11.684271 2.728770 40 H 7.616449 6.189369 5.950038 15.139110 4.741190 41 H 7.634102 5.433027 5.997040 14.137695 4.724182 42 H 6.441525 3.235074 2.151829 12.930534 4.030942 43 H 3.358974 7.356995 8.694237 7.732003 5.869488 44 H 7.131610 2.103558 2.153551 11.920039 5.025556 45 H 4.110211 8.340645 9.953528 5.626920 7.182991 46 H 2.491962 5.812228 7.962275 5.642426 4.919321 47 H 5.855670 9.744980 11.501194 3.492401 8.983347 48 H 4.873538 7.708557 9.845818 3.492628 7.317835 11 12 13 14 15 11 C 0.000000 12 C 2.561992 0.000000 13 C 2.544032 2.550064 0.000000 14 C 1.539270 3.931703 3.096211 0.000000 15 C 1.512287 2.928667 3.902325 2.501735 0.000000 16 C 3.179770 3.131908 1.395565 3.841475 4.516040 17 C 3.590215 3.661137 1.399466 3.657492 4.952617 18 C 3.694804 4.492046 5.964557 4.306252 2.230824 19 C 4.458556 4.436971 2.456219 4.858021 5.852027 20 C 4.764753 4.831970 2.446939 4.707423 6.203504 21 C 4.949138 2.545050 3.689009 6.182414 5.467271 22 C 3.929512 4.619883 6.233888 4.775992 2.449463 23 C 5.086862 5.114907 2.798231 5.194521 6.552236 24 C 4.966794 5.621947 7.116476 5.367169 3.598217 25 C 5.702065 3.499932 4.350683 6.656808 6.180595 26 C 6.192266 6.766423 8.409517 6.631702 4.742019 27 C 5.265866 5.878182 7.154420 5.441332 4.148578 28 C 7.390931 7.900273 9.526419 7.716965 5.993916 29 C 6.631142 7.151749 8.434426 6.716950 5.535100 30 C 7.586704 8.075550 9.544541 7.760623 6.332798 31 C 8.962487 9.398969 10.849460 9.069443 7.743199 32 H 1.090965 2.836324 2.645990 2.146372 2.103809 33 H 2.795766 1.090208 3.483653 4.162010 2.581510 34 H 2.792213 1.087517 2.840199 4.268627 3.156506 35 H 2.179380 4.222181 3.569361 1.089277 2.777360 36 H 2.179482 4.271996 2.728690 1.091290 3.454635 37 H 2.165810 4.720740 4.034834 1.091895 2.716695 38 H 3.239157 2.425746 2.778850 3.812868 3.772644 39 H 3.787403 3.896698 2.135837 3.680866 4.993068 40 H 5.165860 5.119831 3.429864 5.629078 6.486455 41 H 5.644587 5.735051 3.428993 5.410834 7.058939 42 H 5.137838 2.883559 3.970365 6.452541 5.656328 43 H 4.960204 5.494689 7.230145 5.812279 3.506778 44 H 6.553126 4.482739 5.161146 7.381629 7.016038 45 H 6.369321 6.940161 8.663708 6.922877 4.866640 46 H 4.630826 5.281369 6.323531 4.706405 3.755017 47 H 8.322648 8.800400 10.503246 8.681218 6.884300 48 H 7.097764 7.579722 8.691041 7.055611 6.165714 16 17 18 19 20 16 C 0.000000 17 C 2.368461 0.000000 18 C 6.688378 6.887594 0.000000 19 C 1.385058 2.784559 8.045577 0.000000 20 C 2.755612 1.392835 8.218443 2.425386 0.000000 21 C 3.854412 4.368979 6.860691 4.632843 5.075063 22 C 6.690754 7.346521 1.372671 8.038293 8.607113 23 C 2.362288 2.383379 8.697994 1.384690 1.383925 24 C 7.976042 7.888271 1.473968 9.327309 9.253930 25 C 5.033401 4.481135 7.278908 5.737865 5.244723 26 C 9.183778 9.245828 2.512720 10.547225 10.606578 27 C 8.200503 7.697846 2.493600 9.506954 9.069663 28 C 10.390949 10.257829 3.784996 11.749031 11.633078 29 C 9.529751 8.881435 3.773382 10.821235 10.244760 30 C 10.553689 10.101619 4.283851 11.881090 11.476031 31 C 11.904021 11.328517 5.711674 13.218883 12.695189 32 H 2.760467 3.866649 4.310777 3.987608 4.835079 33 H 4.158551 4.517315 3.661676 5.494190 5.776840 34 H 2.915277 4.134572 4.829150 4.191716 5.133057 35 H 4.575557 3.869680 4.150206 5.590071 5.012503 36 H 3.375960 3.041976 5.373987 4.155852 3.876845 37 H 4.553902 4.659575 4.296710 5.513677 5.601356 38 H 4.069431 2.953695 4.986018 5.133037 4.278037 39 H 3.350771 1.081158 6.701311 3.865683 2.140756 40 H 2.152728 3.866266 8.686363 1.081770 3.410236 41 H 3.837866 2.163712 8.988409 3.400467 1.082306 42 H 3.761184 4.829271 7.139968 4.462268 5.409523 43 H 7.602406 8.381301 2.217152 8.937817 9.627537 44 H 5.930814 5.057144 7.977840 6.540359 5.736745 45 H 9.293270 9.621236 2.742505 10.656176 10.954147 46 H 7.455518 6.751857 2.689359 8.719186 8.113567 47 H 11.313297 11.281315 4.655490 12.678731 12.654277 48 H 9.877479 8.975016 4.638889 11.118161 10.308638 21 22 23 24 25 21 C 0.000000 22 C 6.907648 0.000000 23 C 5.165470 8.879882 0.000000 24 C 7.856961 2.539460 9.870708 0.000000 25 C 2.101482 7.687342 5.803113 7.971795 0.000000 26 C 8.917006 3.024384 11.167194 1.405686 9.105920 27 C 8.012188 3.782729 9.861860 1.404871 7.770237 28 C 9.956691 4.408079 12.288644 2.429790 9.932266 29 C 9.152582 4.963021 11.110652 2.430150 8.718928 30 C 10.069800 5.221570 12.270246 2.809971 9.761735 31 C 11.296105 6.624973 13.550484 4.237804 10.838189 32 H 5.003786 4.211275 4.852655 5.696941 6.109209 33 H 3.201298 3.855707 6.154153 4.697889 3.872067 34 H 2.651896 4.646293 5.124451 6.097352 4.152507 35 H 6.462023 4.914082 5.740910 4.963056 6.604836 36 H 6.224607 5.794609 4.337578 6.436698 6.698027 37 H 7.056906 4.628541 5.950390 5.362596 7.664888 38 H 3.703949 5.714896 5.179261 5.689536 3.184423 39 H 4.735566 7.350204 3.363809 7.535964 4.400226 40 H 5.147276 8.528421 2.161132 10.030449 6.483844 41 H 5.852184 9.479979 2.144857 9.930210 5.710076 42 H 1.078833 6.982888 5.224740 8.251182 3.158051 43 H 7.637937 1.078198 9.843791 2.945982 8.484400 44 H 3.144330 8.499543 6.424337 8.528704 1.079240 45 H 9.078126 2.725962 11.392615 2.164955 9.493947 46 H 7.401654 4.057804 8.974716 2.150043 7.049660 47 H 10.813496 5.062096 13.269639 3.409703 10.850617 48 H 9.468458 5.903151 11.278394 3.410314 8.807411 26 27 28 29 30 26 C 0.000000 27 C 2.415186 0.000000 28 C 1.385611 2.790303 0.000000 29 C 2.790251 1.387091 2.427836 0.000000 30 C 2.414922 2.414870 1.404569 1.402949 0.000000 31 C 3.720155 3.720926 2.454324 2.453760 1.427833 32 H 6.809280 6.170993 8.083567 7.552140 8.415705 33 H 5.792809 5.003135 6.899140 6.248931 7.102446 34 H 7.131986 6.558147 8.354324 7.869156 8.687248 35 H 6.290874 4.781368 7.242354 5.971617 7.111506 36 H 7.716399 6.441980 8.789272 7.689439 8.784258 37 H 6.503898 5.589955 7.611242 6.843278 7.765895 38 H 7.025849 5.349195 7.891149 6.436715 7.640375 39 H 8.925941 7.166260 9.832185 8.259908 9.541680 40 H 11.189265 10.319054 12.438722 11.659350 12.661459 41 H 11.309483 9.617458 12.265901 10.718350 12.003072 42 H 9.242321 8.566919 10.361114 9.761962 10.604377 43 H 2.914615 4.321577 4.248252 5.319098 5.295240 44 H 9.661104 8.177284 10.375835 9.004395 10.079708 45 H 1.082477 3.403504 2.127656 3.872593 3.388037 46 H 3.394435 1.081412 3.871702 2.141643 3.395370 47 H 2.144435 3.873002 1.082704 3.409466 2.159857 48 H 3.873102 2.146261 3.409590 1.082852 2.158084 31 32 33 34 35 31 C 0.000000 32 H 9.817125 0.000000 33 H 8.420812 3.253788 0.000000 34 H 10.048493 2.641712 1.771885 0.000000 35 H 8.355705 3.059573 4.291112 4.784577 0.000000 36 H 10.068935 2.489879 4.735151 4.560485 1.773227 37 H 9.077682 2.466078 4.855008 4.904508 1.770947 38 H 8.811530 4.055300 2.613846 3.475401 3.518380 39 H 10.700912 4.329939 4.564309 4.596729 3.577350 40 H 14.025182 4.512377 6.168145 4.672513 6.456547 41 H 13.162077 5.810054 6.628435 6.129051 5.568051 42 H 11.876095 4.965214 3.588916 2.554200 6.889309 43 H 6.627451 5.140084 4.695381 5.423528 5.967990 44 H 11.059479 7.043903 4.765423 5.203519 7.210035 45 H 4.579998 6.830469 5.987543 7.144992 6.742453 46 H 4.592700 5.625067 4.519893 6.062445 3.943801 47 H 2.678489 8.951520 7.783019 9.187677 8.253687 48 H 2.677586 8.087024 6.737886 8.392871 6.193607 36 37 38 39 40 36 H 0.000000 37 H 1.767991 0.000000 38 H 4.034874 4.840876 0.000000 39 H 3.205565 4.739513 2.467989 0.000000 40 H 4.952632 6.154497 6.108658 4.947389 0.000000 41 H 4.543739 6.305417 4.820504 2.485731 4.298623 42 H 6.473963 7.228185 4.528701 5.376423 4.763182 43 H 6.823960 5.585232 6.708707 8.408055 9.358678 44 H 7.398836 8.420194 3.714828 4.813802 7.321146 45 H 8.007891 6.701069 7.542266 9.413251 11.208833 46 H 5.637964 5.004913 4.442273 6.160413 9.585754 47 H 9.763045 8.513127 8.918626 10.883985 13.328971 48 H 7.949442 7.267005 6.525008 8.247150 12.014730 41 42 43 44 45 41 H 0.000000 42 H 6.276300 0.000000 43 H 10.520283 7.641980 0.000000 44 H 6.023252 4.171845 9.296908 0.000000 45 H 11.727575 9.281942 2.254311 10.131187 0.000000 46 H 8.612791 8.021748 4.801861 7.431270 4.298859 47 H 13.309696 11.170132 4.691669 11.301377 2.447169 48 H 10.680467 10.166617 6.338684 8.974955 4.955423 46 47 48 46 H 0.000000 47 H 4.954402 0.000000 48 H 2.469574 4.305264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702463 0.0616719 0.0586304 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 3073.0432226333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000228 0.000809 0.000782 Rot= 1.000000 -0.000050 -0.000069 0.000002 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= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1656 1452. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1641 723. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82481772 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000112001 0.000033022 -0.000181487 2 9 0.000085795 -0.000095995 -0.000095306 3 9 -0.000134340 -0.000021691 -0.000001937 4 8 0.000087350 -0.000315606 -0.000019463 5 7 -0.000202580 -0.000239117 0.000096506 6 7 0.000127912 -0.000041588 0.000088741 7 7 -0.000229623 0.000248901 0.000192018 8 7 0.000229894 -0.000088538 -0.000218244 9 7 -0.000197187 -0.000060068 0.000081811 10 6 0.000010072 -0.000036724 0.000144819 11 6 -0.000068898 0.000138526 -0.000257264 12 6 0.000115807 0.000056279 0.000022231 13 6 0.000073036 0.000152373 -0.000273436 14 6 -0.000006168 0.000018941 0.000034312 15 6 0.000092957 -0.000116945 0.000208250 16 6 0.000079609 -0.000045508 0.000205812 17 6 0.000171177 -0.000064189 0.000135618 18 6 -0.000093589 0.000121514 -0.000119992 19 6 -0.000121058 -0.000002201 -0.000069542 20 6 -0.000202201 -0.000069057 0.000022301 21 6 0.000285037 0.000000921 0.000050639 22 6 0.000048532 -0.000067628 0.000083252 23 6 0.000264367 0.000055861 -0.000016431 24 6 0.000044831 0.000004869 -0.000080301 25 6 -0.000203620 0.000280632 -0.000132333 26 6 -0.000039070 0.000065329 -0.000135879 27 6 -0.000085785 -0.000075105 0.000138636 28 6 -0.000153751 0.000007465 -0.000110327 29 6 0.000097120 -0.000045821 0.000191768 30 6 -0.000002324 0.000000281 -0.000010972 31 6 0.000330121 0.000103726 -0.000132120 32 1 -0.000121772 -0.000126437 0.000124209 33 1 -0.000028529 0.000030547 -0.000016329 34 1 -0.000006568 -0.000020769 -0.000011593 35 1 -0.000029594 0.000034717 0.000083166 36 1 -0.000080465 0.000022470 -0.000018456 37 1 0.000004913 -0.000032052 -0.000007856 38 1 -0.000045439 0.000169291 -0.000041680 39 1 0.000079195 0.000035988 0.000007975 40 1 0.000010152 0.000006543 -0.000017414 41 1 0.000009616 0.000004723 0.000036635 42 1 -0.000055867 -0.000048176 0.000022814 43 1 0.000010116 -0.000004582 -0.000025119 44 1 -0.000013204 0.000045787 -0.000012303 45 1 -0.000019275 -0.000025968 0.000053258 46 1 -0.000069249 -0.000017751 0.000015408 47 1 0.000036089 0.000017855 -0.000036108 48 1 0.000028461 0.000004954 0.000001712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330121 RMS 0.000114043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431044 RMS 0.000091197 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= -8.68D-06 DEPred=-2.50D-05 R= 3.48D-01 Trust test= 3.48D-01 RLast= 5.36D-02 DXMaxT set to 3.72D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00280 0.00613 0.00704 0.00830 Eigenvalues --- 0.00910 0.01100 0.01177 0.01455 0.01578 Eigenvalues --- 0.01597 0.01672 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 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02346 0.02443 Eigenvalues --- 0.02484 0.02528 0.02906 0.03635 0.04741 Eigenvalues --- 0.04827 0.04997 0.05432 0.05466 0.05620 Eigenvalues --- 0.05848 0.06600 0.07126 0.09371 0.12875 Eigenvalues --- 0.14285 0.15805 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16025 0.16059 0.16873 Eigenvalues --- 0.17211 0.18368 0.19272 0.21788 0.22070 Eigenvalues --- 0.22132 0.22551 0.22785 0.23354 0.23648 Eigenvalues --- 0.23954 0.24067 0.24428 0.24735 0.24909 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25017 Eigenvalues --- 0.25414 0.26730 0.27204 0.28046 0.28591 Eigenvalues --- 0.28775 0.30938 0.31808 0.32565 0.34469 Eigenvalues --- 0.34572 0.34676 0.34781 0.35025 0.35171 Eigenvalues --- 0.35229 0.35574 0.35616 0.35636 0.35707 Eigenvalues --- 0.35745 0.35791 0.35803 0.36077 0.36173 Eigenvalues --- 0.36236 0.38036 0.40530 0.41378 0.41700 Eigenvalues --- 0.42181 0.42706 0.43214 0.44535 0.45063 Eigenvalues --- 0.45954 0.46401 0.46693 0.47016 0.47236 Eigenvalues --- 0.47533 0.47881 0.48196 0.48474 0.50338 Eigenvalues --- 0.51131 0.52342 0.52959 0.53829 0.58136 Eigenvalues --- 0.61012 0.65223 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.81456669D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55594 0.43387 -0.00740 -0.00301 0.02060 Iteration 1 RMS(Cart)= 0.00769373 RMS(Int)= 0.00001290 Iteration 2 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000034 Iteration 3 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 3.33162 -0.00017 0.00022 -0.00102 -0.00079 3.33083 R2 3.25310 0.00008 0.00003 0.00021 0.00024 3.25334 R3 2.57952 -0.00005 0.00007 -0.00022 -0.00015 2.57937 R4 2.56371 0.00013 -0.00021 0.00063 0.00043 2.56413 R5 2.68118 0.00002 -0.00010 0.00012 0.00002 2.68120 R6 1.84143 0.00018 0.00003 0.00011 0.00014 1.84157 R7 2.57215 0.00022 0.00003 0.00004 0.00006 2.57221 R8 2.75815 0.00027 -0.00001 0.00044 0.00043 2.75857 R9 2.54260 -0.00015 0.00011 -0.00035 -0.00024 2.54236 R10 2.45182 -0.00003 -0.00006 0.00001 -0.00005 2.45177 R11 2.61421 -0.00017 0.00009 -0.00068 -0.00059 2.61362 R12 2.50160 0.00007 -0.00001 0.00019 0.00018 2.50178 R13 2.50614 0.00014 -0.00006 0.00007 0.00002 2.50615 R14 2.56682 -0.00024 0.00002 -0.00048 -0.00046 2.56637 R15 2.18663 -0.00022 0.00001 -0.00021 -0.00020 2.18643 R16 2.97213 -0.00007 0.00032 -0.00147 -0.00114 2.97099 R17 2.93651 0.00015 0.00018 -0.00037 -0.00019 2.93632 R18 2.91817 -0.00028 0.00027 -0.00160 -0.00134 2.91684 R19 2.90880 -0.00011 0.00009 -0.00058 -0.00049 2.90831 R20 2.85781 0.00005 0.00001 -0.00003 -0.00002 2.85779 R21 2.06162 0.00021 -0.00006 0.00069 0.00063 2.06225 R22 2.06019 -0.00002 -0.00001 0.00002 0.00001 2.06020 R23 2.05511 -0.00000 -0.00009 0.00037 0.00028 2.05539 R24 2.63724 -0.00001 0.00005 -0.00021 -0.00016 2.63707 R25 2.64461 -0.00020 0.00011 -0.00070 -0.00060 2.64401 R26 2.05843 -0.00007 0.00000 -0.00014 -0.00014 2.05830 R27 2.06224 0.00008 -0.00004 0.00029 0.00025 2.06249 R28 2.06338 0.00003 -0.00002 0.00014 0.00012 2.06351 R29 2.61738 0.00006 -0.00004 0.00025 0.00020 2.61758 R30 2.63208 0.00012 -0.00008 0.00043 0.00035 2.63243 R31 2.04309 0.00006 -0.00002 0.00018 0.00017 2.04326 R32 2.59397 0.00006 -0.00006 0.00033 0.00027 2.59424 R33 2.78540 -0.00003 0.00005 -0.00026 -0.00021 2.78519 R34 2.61669 -0.00004 0.00005 -0.00021 -0.00016 2.61652 R35 2.04425 -0.00002 0.00002 -0.00012 -0.00010 2.04415 R36 2.61524 -0.00008 0.00005 -0.00026 -0.00021 2.61503 R37 2.04526 -0.00004 0.00003 -0.00019 -0.00016 2.04510 R38 2.03870 0.00006 -0.00001 0.00016 0.00014 2.03884 R39 2.03750 -0.00001 0.00002 -0.00011 -0.00009 2.03741 R40 2.65636 -0.00010 0.00001 -0.00027 -0.00026 2.65610 R41 2.65482 -0.00020 0.00013 -0.00089 -0.00076 2.65406 R42 2.03947 0.00004 -0.00001 0.00007 0.00007 2.03954 R43 2.61843 0.00002 -0.00003 0.00019 0.00016 2.61858 R44 2.04559 0.00006 -0.00001 0.00018 0.00017 2.04575 R45 2.62122 0.00011 -0.00007 0.00043 0.00036 2.62159 R46 2.04357 0.00005 -0.00004 0.00029 0.00024 2.04382 R47 2.65425 -0.00011 0.00006 -0.00046 -0.00040 2.65385 R48 2.04601 0.00001 0.00001 0.00000 0.00001 2.04602 R49 2.65119 -0.00010 0.00004 -0.00032 -0.00029 2.65090 R50 2.04629 -0.00000 0.00002 -0.00007 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Maximum Force 0.000431 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.057193 0.001800 NO RMS Displacement 0.007691 0.001200 NO Predicted change in Energy=-9.064310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749853 -1.699591 2.559158 2 9 0 -3.577275 -1.141825 1.753946 3 9 0 -7.060009 -1.207825 -1.390019 4 8 0 -0.919909 0.292604 -1.308169 5 7 0 -2.137992 2.083842 0.700859 6 7 0 1.560917 -1.012749 0.220676 7 7 0 -1.817293 2.808782 -0.405648 8 7 0 -3.454722 3.837332 0.753768 9 7 0 8.710554 0.923562 -1.615626 10 6 0 -1.588058 -0.203290 -0.158935 11 6 0 -0.888868 -1.553923 0.239408 12 6 0 -1.449828 0.830086 0.993206 13 6 0 -3.074062 -0.472344 -0.478106 14 6 0 -0.813496 -2.527567 -0.950083 15 6 0 0.482787 -1.368542 0.848650 16 6 0 -3.990759 -0.926190 0.471133 17 6 0 -3.576564 -0.280149 -1.769684 18 6 0 2.667692 -0.966730 1.048814 19 6 0 -5.325419 -1.180526 0.201543 20 6 0 -4.909576 -0.520506 -2.094982 21 6 0 -3.114528 2.716686 1.376043 22 6 0 2.413661 -1.307680 2.354126 23 6 0 -5.757331 -0.966958 -1.096521 24 6 0 3.971849 -0.569275 0.488934 25 6 0 -2.637332 3.845411 -0.330733 26 6 0 5.150690 -0.635318 1.251522 27 6 0 4.056282 -0.110388 -0.835764 28 6 0 6.370188 -0.252545 0.716307 29 6 0 5.271766 0.274371 -1.382681 30 6 0 6.439925 0.206918 -0.608929 31 6 0 7.694220 0.602436 -1.165503 32 1 0 -1.516168 -2.005813 1.009615 33 1 0 -0.392294 1.051208 1.139121 34 1 0 -1.861189 0.445201 1.923617 35 1 0 -0.179037 -2.126088 -1.739161 36 1 0 -1.807798 -2.715414 -1.359083 37 1 0 -0.395787 -3.480554 -0.618854 38 1 0 -1.088010 1.250557 -1.369401 39 1 0 -2.896655 0.059457 -2.538765 40 1 0 -5.994470 -1.529932 0.976398 41 1 0 -5.280966 -0.367376 -3.099883 42 1 0 -3.534930 2.337528 2.294490 43 1 0 3.091258 -1.346604 3.191834 44 1 0 -2.639213 4.625470 -1.076616 45 1 0 5.122914 -0.994855 2.272263 46 1 0 3.155952 -0.057316 -1.432688 47 1 0 7.269616 -0.310387 1.316259 48 1 0 5.321020 0.627626 -2.405078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436610 0.000000 3 F 8.765374 4.692368 0.000000 4 O 4.659739 4.300666 6.321298 0.000000 5 N 5.109530 3.685845 6.279578 2.954396 0.000000 6 N 2.568672 5.363636 8.772272 3.193088 4.847822 7 N 5.975428 4.834116 6.677439 2.819750 1.361156 8 N 7.182994 5.080096 6.561061 4.820992 2.193468 9 N 9.363894 12.907772 15.915538 9.656007 11.153623 10 C 3.884942 2.914952 5.697974 1.418827 2.504526 11 C 2.843918 3.113066 6.392010 2.409485 3.873834 12 C 3.700009 2.998864 6.427050 2.421989 1.459775 13 C 5.035219 2.384006 4.154551 2.431979 2.966526 14 C 3.929933 4.107374 6.399546 2.844804 5.073952 15 C 1.762599 4.165941 7.869640 3.062488 4.336967 16 C 5.237499 1.364946 3.600486 3.752531 3.542007 17 C 6.282641 3.627459 3.624791 2.756603 3.709654 18 C 2.548790 6.287089 10.031660 4.473497 5.702777 19 C 6.537331 2.338260 2.354277 4.884450 4.589673 20 C 7.421617 4.120111 2.365109 4.147007 4.720280 21 C 5.986377 3.904491 6.214476 4.230546 1.345357 22 C 1.721595 6.023208 10.187198 5.204421 5.912128 23 C 7.499612 3.592824 1.356881 5.003194 5.063356 24 C 3.993081 7.675763 11.208929 5.282207 6.664391 25 C 7.111367 5.486520 6.798335 4.065386 2.101582 26 C 4.712744 8.757074 12.506265 6.653212 7.798843 27 C 4.998354 8.126602 11.184073 5.014783 6.748696 28 C 6.089188 10.040893 13.627890 7.585593 8.823156 29 C 6.315245 9.494713 12.420533 6.192151 7.906950 30 C 6.785902 10.380105 13.596316 7.393472 8.878009 31 C 8.209547 11.773369 14.866564 8.620880 10.116831 32 H 2.762193 2.355560 6.093374 3.318187 4.148166 33 H 3.299682 3.915546 7.480521 2.615930 2.075059 34 H 3.438254 2.343584 6.382821 3.369530 2.063226 35 H 4.418176 4.971779 6.950746 2.566070 5.245447 36 H 4.788120 3.911289 5.464384 3.136736 5.233092 37 H 3.818910 4.606702 7.083209 3.871250 5.978246 38 H 5.245444 4.655666 6.458238 0.974516 2.466334 39 H 6.510000 4.509290 4.501015 2.340139 3.894724 40 H 6.929633 2.568665 2.615159 5.855942 5.292231 41 H 8.376773 5.202115 2.606718 4.760738 5.507486 42 H 5.893026 3.521346 6.210581 4.898898 2.134350 43 H 2.450930 6.824866 11.138261 6.247119 6.731863 44 H 8.044316 6.492591 7.325912 4.667264 3.141737 45 H 4.438763 8.716853 12.723257 7.140921 8.041669 46 H 4.941782 7.527758 10.280629 4.092749 6.096099 47 H 6.781003 10.887511 14.610527 8.620878 9.726980 48 H 7.138288 9.980386 12.557432 6.345443 8.210011 6 7 8 9 10 6 N 0.000000 7 N 5.138937 0.000000 8 N 6.997436 2.254626 0.000000 9 N 7.631423 10.763534 12.731773 0.000000 10 C 3.273434 3.030841 4.543577 10.461986 0.000000 11 C 2.508918 4.506802 5.992813 10.086029 1.572181 12 C 3.613506 2.450931 3.622218 10.490382 1.553835 13 C 4.718407 3.514329 4.498413 11.921396 1.543525 14 C 3.050113 5.457163 7.098670 10.151885 2.574514 15 C 1.297423 4.930889 6.527948 8.889463 2.580976 16 C 5.557997 4.409390 4.801912 13.003826 2.586995 17 C 5.558053 3.807509 4.830767 12.346900 2.560191 18 C 1.383070 6.040285 7.787813 6.869398 4.489199 19 C 6.888406 5.346981 5.383619 14.308662 3.879794 20 C 6.889982 4.847703 5.405806 13.704855 3.857640 21 C 6.091251 2.205839 1.326200 12.328745 3.634905 22 C 2.316412 6.516331 7.966819 7.770987 4.852721 23 C 7.435984 5.500675 5.639750 14.600111 4.341094 24 C 2.466014 6.762078 8.639577 5.395652 5.609478 25 C 6.444460 1.323887 1.358063 11.788243 4.185986 26 C 3.753873 7.947378 9.711100 4.829418 6.898315 27 C 2.856076 6.573084 8.632861 4.831095 5.685535 28 C 4.894145 8.812795 10.642244 3.506915 8.006382 29 C 4.242385 7.591613 9.664922 3.507274 6.984476 30 C 5.097112 8.659830 10.627365 2.585106 8.051041 31 C 6.492127 9.793580 11.766353 1.157008 9.371395 32 H 3.328221 5.027322 6.161639 10.957143 2.149364 33 H 2.986385 2.739708 4.158058 9.511402 2.165310 34 H 4.091019 3.318722 3.926124 11.158711 2.198218 35 H 2.847442 5.367968 7.246184 9.398961 2.860000 36 H 4.091815 5.605878 7.079194 11.133000 2.792742 37 H 3.259380 6.451502 8.049387 10.164410 3.517597 38 H 3.829844 1.971988 4.098851 9.807110 1.956769 39 H 5.351083 3.643350 5.042277 11.675880 2.728563 40 H 7.610681 6.179264 5.942004 15.131952 4.739771 41 H 7.632430 5.417002 5.988770 14.129125 4.723735 42 H 6.441484 3.234673 2.151666 12.932138 4.033034 43 H 3.358748 7.369055 8.698690 7.735749 5.867778 44 H 7.149376 2.103832 2.153259 11.950392 5.026330 45 H 4.110614 8.354958 9.961510 5.627359 7.181534 46 H 2.488091 5.831165 7.978088 5.643509 4.914202 47 H 5.855157 9.760434 11.512228 3.492116 8.980315 48 H 4.870707 7.727268 9.863781 3.492814 7.312383 11 12 13 14 15 11 C 0.000000 12 C 2.562496 0.000000 13 C 2.541596 2.549356 0.000000 14 C 1.539009 3.931300 3.091417 0.000000 15 C 1.512276 2.930846 3.900593 2.501825 0.000000 16 C 3.173243 3.132634 1.395480 3.831352 4.511187 17 C 3.589243 3.659125 1.399151 3.654747 4.951627 18 C 3.694463 4.492840 5.961849 4.307026 2.230545 19 C 4.452397 4.437284 2.456023 4.847495 5.847166 20 C 4.762711 4.830203 2.446573 4.702867 6.201751 21 C 4.948091 2.545005 3.689094 6.181245 5.468812 22 C 3.929296 4.620464 6.231727 4.777076 2.449170 23 C 5.082437 5.113796 2.797680 5.186371 6.548590 24 C 4.965719 5.622018 7.112624 5.367048 3.597468 25 C 5.703946 3.500738 4.342288 6.657689 6.189620 26 C 6.192291 6.766163 8.406230 6.633188 4.742282 27 C 5.262538 5.877659 7.148478 5.437882 4.146092 28 C 7.390191 7.899457 9.522017 7.717377 5.993702 29 C 6.627764 7.150768 8.427852 6.713301 5.532841 30 C 7.584949 8.074861 9.539101 7.759247 6.331991 31 C 8.960640 9.398163 10.843596 9.067776 7.742502 32 H 1.091297 2.836722 2.644215 2.146250 2.104245 33 H 2.800496 1.090213 3.482601 4.165311 2.589465 34 H 2.788990 1.087666 2.842748 4.265343 3.152688 35 H 2.178524 4.221339 3.564589 1.089205 2.776446 36 H 2.179144 4.269892 2.722298 1.091423 3.454697 37 H 2.166021 4.721372 4.030173 1.091961 2.717729 38 H 3.239295 2.426854 2.776184 3.811220 3.774497 39 H 3.788463 3.893841 2.135557 3.681869 4.993435 40 H 5.158576 5.120912 3.429702 5.616858 6.480527 41 H 5.643517 5.732793 3.428580 5.407990 7.057910 42 H 5.135017 2.883292 3.974301 6.450008 5.653977 43 H 4.959961 5.494853 7.227999 5.813541 3.506439 44 H 6.555954 4.483720 5.151215 7.383440 7.027212 45 H 6.370760 6.940268 8.661868 6.926303 4.867966 46 H 4.625614 5.280687 6.316371 4.700166 3.750950 47 H 8.322671 8.799644 10.499412 8.682678 6.884722 48 H 7.093319 7.578503 8.683350 7.050145 6.162787 16 17 18 19 20 16 C 0.000000 17 C 2.368583 0.000000 18 C 6.683587 6.885207 0.000000 19 C 1.385165 2.784763 8.040734 0.000000 20 C 2.755676 1.393022 8.215690 2.425403 0.000000 21 C 3.854503 4.369222 6.863578 4.632035 5.074409 22 C 6.686388 7.344687 1.372813 8.033874 8.604882 23 C 2.362198 2.383401 8.693876 1.384604 1.383812 24 C 7.970623 7.884383 1.473859 9.321770 9.249795 25 C 5.024235 4.469115 7.294048 5.724436 5.228471 26 C 9.179308 9.242229 2.513205 10.542701 10.602887 27 C 8.193192 7.691643 2.492617 9.499343 9.063137 28 C 10.385718 10.252746 3.785380 11.743652 11.627908 29 C 9.522203 8.874132 3.772758 10.813270 10.237135 30 C 10.547494 10.095278 4.284309 11.874560 11.469467 31 C 11.897647 11.321421 5.712395 13.212069 12.687813 32 H 2.753025 3.866219 4.311139 3.980511 4.833206 33 H 4.159959 4.513672 3.666572 5.495035 5.773694 34 H 2.919844 4.136317 4.823857 4.196356 5.135600 35 H 4.566659 3.866731 4.149794 5.580830 5.008243 36 H 3.363975 3.037703 5.374559 4.143077 3.870425 37 H 4.542760 4.656645 4.299457 5.501314 5.595992 38 H 4.068383 2.948930 4.986925 5.131633 4.274050 39 H 3.350828 1.081247 6.699683 3.865972 2.141297 40 H 2.152825 3.866419 8.680755 1.081718 3.410178 41 H 3.837846 2.163798 8.986217 3.400383 1.082222 42 H 3.766201 4.834406 7.137392 4.467995 5.415301 43 H 7.598285 8.379371 2.217261 8.933637 9.625290 44 H 5.919724 5.042229 7.997087 6.523724 5.716003 45 H 9.290200 9.619203 2.743306 10.653168 10.952109 46 H 7.446808 6.744627 2.687617 8.710106 8.105919 47 H 11.308824 11.276683 4.656180 12.674172 12.649642 48 H 9.868950 8.966315 4.638048 11.109030 10.299489 21 22 23 24 25 21 C 0.000000 22 C 6.907462 0.000000 23 C 5.164031 8.876270 0.000000 24 C 7.861377 2.540105 9.865534 0.000000 25 C 2.101148 7.699048 5.786167 7.990155 0.000000 26 C 8.919936 3.026406 11.162805 1.405549 9.123253 27 C 8.019037 3.782474 9.854376 1.404469 7.791526 28 C 9.960493 4.410201 12.283056 2.429825 9.951129 29 C 9.159989 4.963404 11.102422 2.429911 8.741439 30 C 10.076042 5.223457 12.263311 2.810548 9.783283 31 C 11.303033 6.627264 13.542968 4.238645 10.860695 32 H 4.999102 4.211728 4.847937 5.696761 6.106584 33 H 3.200079 3.861861 6.152619 4.700474 3.874047 34 H 2.651479 4.640288 5.127899 6.091947 4.152821 35 H 6.463286 4.913947 5.733579 4.961646 6.609515 36 H 6.220625 5.795719 4.327222 6.436257 6.692538 37 H 7.055278 4.631736 5.940748 5.364604 7.666636 38 H 3.713997 5.715848 5.176331 5.689233 3.195700 39 H 4.736461 7.349075 3.364085 7.532504 4.390456 40 H 5.146606 8.523156 2.161056 10.024370 6.470957 41 H 5.851394 9.478273 2.144734 9.926478 5.692501 42 H 1.078908 6.976878 5.230454 8.249926 3.157719 43 H 7.636701 1.078151 9.840308 2.947092 8.496013 44 H 3.144029 8.514916 6.402993 8.552337 1.079276 45 H 9.079327 2.728482 11.389873 2.164793 9.509215 46 H 7.409654 4.056398 8.965884 2.149517 7.071614 47 H 10.816524 5.064787 13.264763 3.409803 10.868802 48 H 9.477316 5.903234 11.268758 3.410006 8.831332 26 27 28 29 30 26 C 0.000000 27 C 2.414548 0.000000 28 C 1.385694 2.789856 0.000000 29 C 2.789484 1.387284 2.426917 0.000000 30 C 2.415112 2.415344 1.404358 1.402796 0.000000 31 C 3.720697 3.721752 2.454641 2.454195 1.428098 32 H 6.810563 6.168490 8.084219 7.549727 8.415181 33 H 5.794970 5.003930 6.899979 6.248563 7.102656 34 H 7.126407 6.552811 8.348654 7.863831 8.682112 35 H 6.290673 4.776725 7.240984 5.966619 7.108516 36 H 7.717682 6.437971 8.789337 7.685025 8.782237 37 H 6.508231 5.588022 7.614533 6.841348 7.766885 38 H 7.024751 5.347960 7.888867 6.434273 7.637886 39 H 8.922374 7.160475 9.826863 8.252626 9.535079 40 H 11.184392 10.310997 12.433187 11.651131 12.654805 41 H 11.306014 9.611269 12.260746 10.710779 11.996414 42 H 9.239350 8.568389 10.359079 9.764021 10.605050 43 H 2.917533 4.322158 4.251656 5.320561 5.298377 44 H 9.683941 8.204634 10.400910 9.033789 10.108070 45 H 1.082567 3.402913 2.127843 3.871913 3.388221 46 H 3.393825 1.081541 3.871384 2.142239 3.396009 47 H 2.144673 3.872559 1.082708 3.408463 2.159245 48 H 3.872307 2.146386 3.408592 1.082825 2.157566 31 32 33 34 35 31 C 0.000000 32 H 9.816585 0.000000 33 H 8.420475 3.259638 0.000000 34 H 10.043567 2.638543 1.772098 0.000000 35 H 8.352371 3.059110 4.292458 4.780910 0.000000 36 H 10.066477 2.489842 4.736256 4.557242 1.773310 37 H 9.078427 2.466176 4.860798 4.901337 1.771058 38 H 8.808473 4.055487 2.610832 3.477120 3.516345 39 H 10.693330 4.331523 4.558755 4.597156 3.577908 40 H 14.018380 4.503638 6.170344 4.677861 6.445845 41 H 13.154384 5.809144 6.624247 6.131126 5.565457 42 H 11.877538 4.958923 3.586873 2.553401 6.888848 43 H 6.631169 5.140527 4.700880 5.417165 5.968010 44 H 11.089299 7.041840 4.767965 5.203976 7.216299 45 H 4.580523 6.833280 5.990651 7.139538 6.744026 46 H 4.593750 5.620515 4.520296 6.057145 3.936483 47 H 2.678185 8.953128 7.783970 9.182124 8.253169 48 H 2.677547 8.083457 6.736671 8.387790 6.186843 36 37 38 39 40 36 H 0.000000 37 H 1.768377 0.000000 38 H 4.030772 4.840031 0.000000 39 H 3.205803 4.740473 2.461164 0.000000 40 H 4.938427 6.139626 6.107965 4.947624 0.000000 41 H 4.539445 6.301775 4.815927 2.486358 4.298452 42 H 6.470225 7.224394 4.537953 5.381204 4.769062 43 H 6.825339 5.588790 6.709425 8.406657 9.353728 44 H 7.393215 8.423190 3.725855 4.801316 7.304902 45 H 8.011352 6.707705 7.541827 9.411219 11.205436 46 H 5.631138 4.999573 4.441368 6.153949 9.576143 47 H 9.764275 8.517806 8.916234 10.878928 13.324368 48 H 7.942926 7.262893 6.521989 8.238379 12.005406 41 42 43 44 45 41 H 0.000000 42 H 6.282070 0.000000 43 H 10.518495 7.634424 0.000000 44 H 6.000082 4.171492 9.312552 0.000000 45 H 11.725800 9.277043 2.257645 10.151534 0.000000 46 H 8.605653 8.024652 4.801318 7.459169 4.298207 47 H 13.304987 11.167211 4.695764 11.325786 2.447605 48 H 10.671218 10.170426 6.339941 9.006269 4.954716 46 47 48 46 H 0.000000 47 H 4.954088 0.000000 48 H 2.470265 4.304096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701915 0.0616751 0.0586628 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 3073.5010052111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000197 -0.000551 -0.000278 Rot= 1.000000 -0.000021 0.000034 -0.000005 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 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2446 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1354 326. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82482353 A.U. after 11 cycles NFock= 11 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 0.000023421 -0.000051169 -0.000103841 2 9 -0.000098003 0.000008873 -0.000011268 3 9 -0.000017644 0.000010557 0.000000449 4 8 0.000113058 0.000202485 0.000027312 5 7 0.000050746 0.000134860 0.000112158 6 7 -0.000043608 -0.000055513 0.000015978 7 7 -0.000229892 -0.000104920 -0.000197228 8 7 0.000240285 -0.000125384 -0.000020202 9 7 -0.000006688 -0.000013915 -0.000009186 10 6 -0.000100340 0.000013223 0.000088696 11 6 0.000034795 -0.000122128 0.000005519 12 6 0.000113530 0.000080155 0.000103529 13 6 -0.000057161 -0.000016961 -0.000147074 14 6 0.000008781 -0.000080521 -0.000057427 15 6 -0.000100841 0.000073640 0.000133268 16 6 -0.000109664 -0.000025258 0.000088840 17 6 -0.000035152 0.000040262 0.000001759 18 6 -0.000015553 -0.000043242 0.000062695 19 6 0.000067188 0.000001734 0.000088814 20 6 -0.000025629 -0.000013660 0.000011253 21 6 -0.000219061 -0.000278753 0.000166154 22 6 0.000069222 0.000066439 0.000003058 23 6 0.000064029 0.000005361 -0.000058982 24 6 0.000073470 -0.000043787 0.000061508 25 6 0.000149517 0.000272433 -0.000110522 26 6 0.000054747 0.000018051 0.000033895 27 6 0.000050952 0.000078769 -0.000203583 28 6 -0.000025553 -0.000049930 0.000099305 29 6 -0.000044395 -0.000002785 -0.000035074 30 6 -0.000028159 0.000003543 -0.000064602 31 6 -0.000052635 0.000015479 0.000039169 32 1 0.000102330 0.000015351 -0.000047391 33 1 0.000004340 0.000002482 0.000027152 34 1 0.000003226 0.000028791 -0.000055786 35 1 -0.000005235 -0.000019126 0.000000355 36 1 0.000039640 -0.000013086 0.000002181 37 1 -0.000019257 0.000015352 -0.000009713 38 1 -0.000066660 -0.000015285 -0.000051770 39 1 -0.000020574 0.000009731 0.000013867 40 1 -0.000018385 -0.000007028 0.000002459 41 1 -0.000010502 0.000000243 -0.000015736 42 1 -0.000005038 -0.000020912 0.000006006 43 1 0.000041635 -0.000006066 0.000004367 44 1 0.000008786 -0.000001898 -0.000026917 45 1 -0.000001624 0.000004877 0.000018085 46 1 0.000063323 0.000008269 0.000011326 47 1 -0.000000767 -0.000011435 0.000031278 48 1 -0.000019000 0.000011799 -0.000034135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278753 RMS 0.000078173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260089 RMS 0.000061196 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.82D-06 DEPred=-9.06D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 6.2557D-01 9.4410D-02 Trust test= 6.42D-01 RLast= 3.15D-02 DXMaxT set to 3.72D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00276 0.00584 0.00670 0.00778 Eigenvalues --- 0.00888 0.01087 0.01201 0.01479 0.01559 Eigenvalues --- 0.01593 0.01643 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 0.02841 0.02913 0.03670 0.04738 Eigenvalues --- 0.04868 0.05081 0.05417 0.05497 0.05624 Eigenvalues --- 0.05841 0.06587 0.07580 0.09375 0.12893 Eigenvalues --- 0.14551 0.15868 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16024 0.16038 0.16066 0.16859 Eigenvalues --- 0.17214 0.18584 0.19251 0.21851 0.22088 Eigenvalues --- 0.22367 0.22552 0.23083 0.23619 0.23729 Eigenvalues --- 0.24050 0.24371 0.24619 0.24904 0.24971 Eigenvalues --- 0.24994 0.25000 0.25000 0.25012 0.25390 Eigenvalues --- 0.26095 0.26920 0.27767 0.28376 0.28584 Eigenvalues --- 0.30587 0.30933 0.31796 0.32752 0.34569 Eigenvalues --- 0.34669 0.34696 0.34809 0.35021 0.35185 Eigenvalues --- 0.35381 0.35574 0.35632 0.35641 0.35714 Eigenvalues --- 0.35790 0.35803 0.35897 0.36077 0.36181 Eigenvalues --- 0.36323 0.37905 0.40889 0.41411 0.41715 Eigenvalues --- 0.42262 0.42655 0.43413 0.44876 0.45359 Eigenvalues --- 0.45785 0.46452 0.46698 0.47077 0.47447 Eigenvalues --- 0.47592 0.48071 0.48336 0.48898 0.50275 Eigenvalues --- 0.51385 0.52334 0.52970 0.54021 0.58460 Eigenvalues --- 0.60945 0.65250 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.38026682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09261 0.14174 -0.07848 -0.08725 -0.02945 RFO-DIIS coefs: -0.03918 Iteration 1 RMS(Cart)= 0.00292445 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33083 -0.00004 -0.00051 0.00007 -0.00044 3.33039 R2 3.25334 0.00004 -0.00022 0.00022 -0.00001 3.25334 R3 2.57937 -0.00004 -0.00021 0.00004 -0.00018 2.57920 R4 2.56413 0.00002 0.00061 -0.00024 0.00037 2.56451 R5 2.68120 0.00011 0.00027 0.00005 0.00033 2.68152 R6 1.84157 -0.00000 0.00003 0.00003 0.00006 1.84162 R7 2.57221 0.00016 -0.00013 0.00035 0.00022 2.57243 R8 2.75857 -0.00008 0.00020 -0.00012 0.00008 2.75865 R9 2.54236 -0.00008 -0.00020 -0.00007 -0.00027 2.54208 R10 2.45177 0.00004 0.00022 -0.00007 0.00015 2.45193 R11 2.61362 0.00009 -0.00012 0.00014 0.00002 2.61364 R12 2.50178 -0.00006 0.00002 -0.00006 -0.00005 2.50174 R13 2.50615 0.00007 0.00013 0.00009 0.00022 2.50637 R14 2.56637 0.00008 -0.00002 0.00004 0.00002 2.56639 R15 2.18643 -0.00001 0.00002 -0.00004 -0.00001 2.18641 R16 2.97099 0.00026 -0.00082 0.00103 0.00021 2.97120 R17 2.93632 -0.00001 -0.00030 0.00022 -0.00008 2.93624 R18 2.91684 0.00026 -0.00025 0.00048 0.00022 2.91706 R19 2.90831 0.00011 -0.00010 0.00022 0.00011 2.90842 R20 2.85779 0.00007 -0.00006 0.00022 0.00016 2.85794 R21 2.06225 -0.00010 0.00009 -0.00014 -0.00005 2.06220 R22 2.06020 0.00001 0.00002 -0.00002 0.00001 2.06021 R23 2.05539 -0.00006 0.00008 -0.00013 -0.00005 2.05534 R24 2.63707 0.00020 0.00002 0.00024 0.00026 2.63733 R25 2.64401 0.00004 -0.00015 0.00005 -0.00009 2.64392 R26 2.05830 -0.00001 0.00006 -0.00009 -0.00003 2.05827 R27 2.06249 -0.00004 0.00001 -0.00002 -0.00001 2.06248 R28 2.06351 -0.00002 0.00003 -0.00004 -0.00001 2.06349 R29 2.61758 -0.00006 0.00010 -0.00011 -0.00000 2.61758 R30 2.63243 -0.00000 0.00015 -0.00004 0.00011 2.63254 R31 2.04326 -0.00002 0.00001 -0.00001 -0.00000 2.04326 R32 2.59424 -0.00006 0.00013 -0.00012 0.00001 2.59425 R33 2.78519 0.00007 -0.00011 0.00017 0.00006 2.78525 R34 2.61652 0.00004 -0.00016 0.00011 -0.00004 2.61648 R35 2.04415 0.00001 -0.00003 0.00003 0.00000 2.04415 R36 2.61503 -0.00005 -0.00014 -0.00002 -0.00016 2.61487 R37 2.04510 0.00002 -0.00006 0.00005 -0.00001 2.04509 R38 2.03884 0.00001 -0.00002 0.00006 0.00004 2.03888 R39 2.03741 0.00003 -0.00004 0.00007 0.00003 2.03744 R40 2.65610 0.00001 0.00006 -0.00004 0.00002 2.65612 R41 2.65406 0.00019 -0.00023 0.00032 0.00009 2.65415 R42 2.03954 0.00002 -0.00003 0.00008 0.00005 2.03959 R43 2.61858 -0.00010 0.00007 -0.00016 -0.00009 2.61849 R44 2.04575 0.00002 -0.00003 0.00007 0.00004 2.04579 R45 2.62159 -0.00009 0.00012 -0.00014 -0.00002 2.62157 R46 2.04382 -0.00006 0.00007 -0.00012 -0.00005 2.04376 R47 2.65385 0.00011 -0.00008 0.00016 0.00007 2.65393 R48 2.04602 0.00002 -0.00003 0.00005 0.00002 2.04604 R49 2.65090 0.00002 -0.00003 0.00002 -0.00001 2.65089 R50 2.04624 0.00003 -0.00006 0.00009 0.00003 2.04627 R51 2.69871 -0.00006 0.00003 -0.00007 -0.00003 2.69868 A1 1.55890 0.00007 0.00004 0.00018 0.00021 1.55911 A2 1.88939 0.00001 -0.00052 0.00033 -0.00019 1.88920 A3 2.10500 -0.00007 0.00005 0.00005 0.00010 2.10510 A4 1.90547 0.00011 0.00013 0.00004 0.00017 1.90565 A5 2.27271 -0.00004 -0.00018 -0.00009 -0.00027 2.27244 A6 1.96523 0.00004 -0.00024 0.00027 0.00003 1.96526 A7 1.79783 0.00005 -0.00049 0.00070 0.00021 1.79804 A8 1.79808 0.00025 -0.00074 0.00127 0.00053 1.79861 A9 1.87136 0.00004 -0.00033 0.00040 0.00007 1.87143 A10 1.90314 -0.00010 -0.00013 -0.00059 -0.00072 1.90241 A11 1.92495 -0.00001 0.00025 -0.00042 -0.00017 1.92479 A12 1.92186 -0.00001 -0.00008 0.00041 0.00033 1.92220 A13 1.90794 0.00005 0.00037 0.00002 0.00039 1.90833 A14 1.93360 0.00003 -0.00009 0.00019 0.00010 1.93370 A15 1.94921 0.00007 0.00004 0.00023 0.00027 1.94948 A16 1.98246 -0.00000 -0.00032 0.00051 0.00018 1.98264 A17 1.85346 -0.00001 0.00015 -0.00008 0.00007 1.85353 A18 1.92251 -0.00003 0.00004 0.00009 0.00013 1.92263 A19 1.88775 -0.00001 0.00007 -0.00034 -0.00027 1.88748 A20 1.86272 -0.00002 0.00005 -0.00050 -0.00045 1.86228 A21 1.96141 -0.00016 -0.00024 -0.00011 -0.00034 1.96107 A22 1.88587 0.00003 0.00009 -0.00008 0.00001 1.88589 A23 1.87229 0.00005 -0.00003 0.00002 -0.00001 1.87228 A24 1.89697 0.00004 0.00012 0.00001 0.00013 1.89711 A25 1.94475 0.00006 0.00010 0.00007 0.00017 1.94492 A26 1.90091 -0.00002 -0.00005 0.00008 0.00003 1.90094 A27 2.15132 0.00012 -0.00036 0.00031 -0.00005 2.15126 A28 2.10913 -0.00006 0.00025 -0.00021 0.00003 2.10916 A29 2.02269 -0.00006 0.00012 -0.00009 0.00003 2.02272 A30 1.93399 0.00002 0.00020 -0.00010 0.00010 1.93409 A31 1.93254 0.00003 -0.00005 0.00007 0.00002 1.93256 A32 1.91390 -0.00001 0.00002 0.00001 0.00002 1.91393 A33 1.89929 -0.00002 -0.00010 0.00005 -0.00005 1.89924 A34 1.89506 -0.00001 -0.00010 0.00006 -0.00004 1.89502 A35 1.88805 -0.00002 0.00003 -0.00009 -0.00006 1.88799 A36 1.97720 -0.00007 0.00019 -0.00029 -0.00010 1.97710 A37 2.10060 0.00005 -0.00019 0.00023 0.00004 2.10064 A38 2.20475 0.00002 0.00002 0.00000 0.00002 2.20477 A39 2.08481 0.00011 -0.00009 0.00025 0.00015 2.08496 A40 2.03286 -0.00011 0.00017 -0.00025 -0.00007 2.03278 A41 2.16552 -0.00000 -0.00008 -0.00000 -0.00008 2.16544 A42 2.13594 0.00004 -0.00003 0.00007 0.00003 2.13598 A43 2.06452 -0.00001 0.00030 -0.00021 0.00010 2.06462 A44 2.08268 -0.00002 -0.00027 0.00014 -0.00013 2.08256 A45 1.99653 -0.00000 0.00005 -0.00004 0.00001 1.99654 A46 2.08244 0.00015 -0.00019 0.00041 0.00021 2.08265 A47 2.20422 -0.00014 0.00015 -0.00037 -0.00022 2.20400 A48 2.04284 0.00000 -0.00012 0.00004 -0.00008 2.04276 A49 2.11280 0.00001 -0.00003 0.00007 0.00004 2.11284 A50 2.12755 -0.00001 0.00015 -0.00012 0.00003 2.12758 A51 2.06395 -0.00001 -0.00015 0.00002 -0.00013 2.06382 A52 2.11860 0.00001 -0.00012 0.00010 -0.00002 2.11858 A53 2.10063 -0.00000 0.00027 -0.00012 0.00015 2.10078 A54 1.92644 -0.00021 0.00037 -0.00078 -0.00041 1.92603 A55 2.14688 0.00010 -0.00005 0.00025 0.00020 2.14708 A56 2.20985 0.00012 -0.00032 0.00053 0.00020 2.21005 A57 1.92688 -0.00004 -0.00003 -0.00013 -0.00017 1.92672 A58 2.10207 0.00004 -0.00012 0.00026 0.00014 2.10221 A59 2.25422 -0.00001 0.00015 -0.00012 0.00003 2.25425 A60 2.06563 -0.00002 -0.00016 0.00001 -0.00015 2.06548 A61 2.08214 -0.00002 -0.00010 0.00002 -0.00008 2.08206 A62 2.13542 0.00003 0.00026 -0.00003 0.00023 2.13565 A63 2.12159 -0.00017 0.00027 -0.00049 -0.00023 2.12136 A64 2.09394 0.00013 -0.00014 0.00035 0.00021 2.09415 A65 2.06766 0.00003 -0.00013 0.00015 0.00001 2.06767 A66 1.99692 -0.00019 0.00073 -0.00121 -0.00049 1.99644 A67 2.12693 0.00007 -0.00030 0.00050 0.00020 2.12714 A68 2.15932 0.00012 -0.00043 0.00071 0.00029 2.15961 A69 2.11248 -0.00002 0.00007 -0.00008 -0.00001 2.11246 A70 2.10094 0.00001 0.00001 -0.00000 0.00001 2.10095 A71 2.06975 0.00001 -0.00008 0.00008 0.00000 2.06975 A72 2.11196 -0.00002 0.00009 -0.00008 0.00001 2.11197 A73 2.07894 0.00004 0.00007 0.00005 0.00012 2.07906 A74 2.09228 -0.00002 -0.00016 0.00004 -0.00012 2.09215 A75 2.09273 -0.00002 0.00005 -0.00005 -0.00000 2.09273 A76 2.09706 -0.00002 -0.00002 -0.00005 -0.00007 2.09698 A77 2.09339 0.00004 -0.00003 0.00010 0.00008 2.09347 A78 2.09304 -0.00005 0.00005 -0.00011 -0.00006 2.09298 A79 2.09736 0.00001 -0.00005 0.00001 -0.00004 2.09732 A80 2.09279 0.00005 0.00000 0.00009 0.00010 2.09288 A81 2.08850 0.00008 -0.00012 0.00017 0.00005 2.08855 A82 2.09670 -0.00004 0.00010 -0.00010 -0.00001 2.09670 A83 2.09798 -0.00004 0.00003 -0.00007 -0.00004 2.09794 A84 3.14107 0.00001 -0.00002 0.00046 0.00044 3.14151 A85 3.14065 0.00003 -0.00004 0.00097 0.00093 3.14158 D1 0.00806 0.00004 -0.00006 0.00137 0.00132 0.00937 D2 3.11364 0.00000 0.00041 -0.00039 0.00003 3.11367 D3 -0.00503 -0.00004 -0.00008 -0.00106 -0.00114 -0.00617 D4 3.13169 -0.00000 -0.00014 -0.00003 -0.00018 3.13151 D5 -2.76754 -0.00001 -0.00106 -0.00205 -0.00311 -2.77065 D6 -0.68711 -0.00005 -0.00142 -0.00166 -0.00307 -0.69018 D7 1.43981 -0.00009 -0.00145 -0.00207 -0.00352 1.43629 D8 3.13715 0.00010 0.00004 0.00251 0.00255 3.13970 D9 -0.00525 0.00013 -0.00003 0.00305 0.00303 -0.00222 D10 -1.01268 0.00005 0.00202 0.00093 0.00295 -1.00973 D11 1.08019 0.00002 0.00208 0.00083 0.00292 1.08311 D12 3.12718 0.00004 0.00206 0.00090 0.00296 3.13014 D13 2.12991 0.00002 0.00210 0.00026 0.00236 2.13227 D14 -2.06040 -0.00001 0.00217 0.00015 0.00232 -2.05808 D15 -0.01342 0.00001 0.00214 0.00022 0.00237 -0.01105 D16 0.00153 -0.00013 0.00006 -0.00296 -0.00290 -0.00137 D17 -3.13594 -0.00004 -0.00028 -0.00098 -0.00126 -3.13721 D18 -3.14097 -0.00010 -0.00002 -0.00234 -0.00236 3.13986 D19 0.00474 -0.00001 -0.00036 -0.00036 -0.00072 0.00402 D20 -0.00871 -0.00002 0.00018 -0.00129 -0.00111 -0.00982 D21 -3.11174 0.00001 -0.00032 0.00060 0.00028 -3.11146 D22 0.00480 -0.00000 -0.00025 0.00046 0.00021 0.00501 D23 -3.13386 -0.00000 -0.00001 0.00013 0.00012 -3.13374 D24 0.00744 -0.00010 -0.00001 -0.00225 -0.00226 0.00517 D25 -3.13875 -0.00003 -0.00004 -0.00057 -0.00061 -3.13936 D26 0.00281 0.00007 -0.00006 0.00148 0.00142 0.00423 D27 3.14010 -0.00003 0.00030 -0.00059 -0.00030 3.13981 D28 -0.00659 0.00002 0.00004 0.00055 0.00060 -0.00600 D29 3.13969 -0.00005 0.00007 -0.00116 -0.00109 3.13860 D30 -0.92052 -0.00004 0.00179 -0.00049 0.00130 -0.91922 D31 1.26669 -0.00002 0.00162 0.00022 0.00183 1.26853 D32 -2.97464 -0.00005 0.00159 -0.00016 0.00143 -2.97321 D33 -2.98886 0.00006 0.00219 -0.00025 0.00194 -2.98692 D34 -0.80165 0.00007 0.00201 0.00046 0.00248 -0.79917 D35 1.24020 0.00004 0.00199 0.00009 0.00208 1.24227 D36 1.16626 -0.00000 0.00211 -0.00076 0.00135 1.16761 D37 -2.92972 0.00001 0.00193 -0.00004 0.00189 -2.92783 D38 -0.88787 -0.00002 0.00191 -0.00042 0.00149 -0.88638 D39 1.14048 -0.00004 -0.00043 -0.00024 -0.00067 1.13982 D40 -0.94593 -0.00001 -0.00048 -0.00008 -0.00056 -0.94649 D41 -3.04072 -0.00004 -0.00057 -0.00023 -0.00080 -3.04151 D42 -3.09398 -0.00005 -0.00096 0.00014 -0.00082 -3.09479 D43 1.10279 -0.00002 -0.00101 0.00029 -0.00071 1.10208 D44 -0.99199 -0.00005 -0.00109 0.00014 -0.00095 -0.99294 D45 -0.98119 0.00002 -0.00060 0.00055 -0.00005 -0.98124 D46 -3.06761 0.00005 -0.00065 0.00071 0.00006 -3.06755 D47 1.12079 0.00002 -0.00074 0.00056 -0.00018 1.12062 D48 -3.10590 0.00008 0.00064 0.00097 0.00161 -3.10429 D49 0.04681 0.00006 0.00082 0.00016 0.00098 0.04779 D50 1.12389 0.00001 0.00067 0.00072 0.00139 1.12528 D51 -2.00659 -0.00001 0.00085 -0.00009 0.00076 -2.00583 D52 -0.99710 -0.00003 0.00058 0.00007 0.00065 -0.99644 D53 2.15561 -0.00005 0.00076 -0.00073 0.00003 2.15564 D54 1.12771 0.00001 -0.00125 0.00179 0.00054 1.12825 D55 -0.98156 -0.00000 -0.00122 0.00175 0.00052 -0.98104 D56 -3.06372 0.00001 -0.00124 0.00180 0.00057 -3.06315 D57 -1.09232 -0.00002 -0.00088 0.00088 -0.00000 -1.09232 D58 3.08160 -0.00003 -0.00086 0.00083 -0.00002 3.08158 D59 0.99944 -0.00002 -0.00087 0.00089 0.00002 0.99947 D60 -3.12206 0.00003 -0.00101 0.00162 0.00061 -3.12145 D61 1.05185 0.00002 -0.00098 0.00157 0.00060 1.05245 D62 -1.03030 0.00003 -0.00099 0.00163 0.00064 -1.02966 D63 1.92246 -0.00002 -0.00074 0.00026 -0.00048 1.92198 D64 -1.26019 -0.00006 -0.00020 -0.00176 -0.00196 -1.26214 D65 -2.15933 0.00005 -0.00090 0.00103 0.00012 -2.15920 D66 0.94121 0.00001 -0.00037 -0.00099 -0.00135 0.93986 D67 -0.11398 0.00001 -0.00077 0.00039 -0.00038 -0.11436 D68 2.98656 -0.00003 -0.00023 -0.00163 -0.00186 2.98470 D69 0.00747 0.00001 -0.00006 -0.00013 -0.00019 0.00728 D70 -3.13467 -0.00001 -0.00003 -0.00029 -0.00031 -3.13499 D71 3.13846 0.00003 -0.00023 0.00064 0.00041 3.13887 D72 -0.00369 0.00002 -0.00020 0.00048 0.00029 -0.00340 D73 3.13487 0.00000 0.00009 0.00009 0.00017 3.13505 D74 0.00242 0.00001 0.00027 -0.00002 0.00025 0.00267 D75 0.00361 -0.00002 0.00025 -0.00066 -0.00041 0.00320 D76 -3.12884 -0.00002 0.00044 -0.00077 -0.00034 -3.12918 D77 -3.14053 -0.00002 0.00006 -0.00019 -0.00013 -3.14066 D78 0.00153 -0.00001 -0.00001 -0.00012 -0.00012 0.00140 D79 0.00160 -0.00000 0.00003 -0.00004 -0.00001 0.00159 D80 -3.13953 0.00000 -0.00004 0.00004 -0.00001 -3.13953 D81 -0.00154 0.00001 -0.00014 0.00040 0.00026 -0.00129 D82 -3.14048 0.00001 -0.00000 0.00010 0.00010 -3.14037 D83 3.13082 0.00001 -0.00032 0.00051 0.00018 3.13100 D84 -0.00811 0.00000 -0.00018 0.00021 0.00003 -0.00808 D85 0.00141 0.00003 0.00020 0.00060 0.00079 0.00221 D86 -3.13476 -0.00001 0.00027 -0.00054 -0.00027 -3.13504 D87 3.13983 0.00003 -0.00006 0.00095 0.00089 3.14072 D88 0.00366 -0.00001 0.00001 -0.00019 -0.00018 0.00348 D89 -3.02816 -0.00003 -0.00082 -0.00110 -0.00193 -3.03009 D90 0.11437 -0.00002 -0.00095 -0.00077 -0.00172 0.11265 D91 0.11674 -0.00003 -0.00056 -0.00147 -0.00203 0.11471 D92 -3.02391 -0.00002 -0.00068 -0.00113 -0.00182 -3.02573 D93 3.14156 0.00001 -0.00009 0.00027 0.00018 -3.14145 D94 0.00075 -0.00001 0.00010 -0.00026 -0.00017 0.00058 D95 -0.00050 0.00000 -0.00002 0.00020 0.00018 -0.00033 D96 -3.14131 -0.00001 0.00017 -0.00034 -0.00017 -3.14148 D97 -3.14156 -0.00001 0.00015 -0.00045 -0.00030 3.14132 D98 -0.00076 0.00000 -0.00004 0.00009 0.00005 -0.00072 D99 -0.00260 -0.00001 0.00001 -0.00016 -0.00015 -0.00276 D100 3.13820 0.00001 -0.00018 0.00038 0.00020 3.13840 D101 -3.13591 0.00000 -0.00011 0.00013 0.00002 -3.13589 D102 0.01292 -0.00000 -0.00013 0.00002 -0.00011 0.01282 D103 0.00476 -0.00001 0.00001 -0.00020 -0.00019 0.00457 D104 -3.12959 -0.00001 -0.00001 -0.00031 -0.00031 -3.12991 D105 3.13695 -0.00000 0.00010 -0.00013 -0.00002 3.13693 D106 -0.00313 -0.00000 0.00015 -0.00021 -0.00006 -0.00319 D107 -0.00373 0.00001 -0.00002 0.00020 0.00018 -0.00355 D108 3.13937 0.00000 0.00002 0.00012 0.00014 3.13951 D109 -0.00267 0.00000 -0.00001 0.00012 0.00011 -0.00257 D110 -3.14031 -0.00000 0.00001 -0.00004 -0.00003 -3.14035 D111 3.13181 0.00001 0.00001 0.00022 0.00023 3.13204 D112 -0.00583 0.00000 0.00003 0.00006 0.00009 -0.00574 D113 0.00063 -0.00000 0.00003 -0.00012 -0.00009 0.00054 D114 -3.13987 -0.00000 -0.00004 0.00001 -0.00003 -3.13990 D115 3.14070 -0.00000 -0.00001 -0.00004 -0.00005 3.14065 D116 0.00020 0.00000 -0.00008 0.00009 0.00001 0.00021 D117 -0.00053 -0.00000 0.00002 -0.00003 -0.00001 -0.00054 D118 -3.14141 -0.00000 0.00008 -0.00020 -0.00012 -3.14154 D119 3.13712 0.00000 -0.00000 0.00013 0.00013 3.13725 D120 -0.00377 -0.00000 0.00005 -0.00004 0.00002 -0.00375 D121 0.00154 0.00000 -0.00003 0.00003 -0.00000 0.00154 D122 -3.14076 0.00000 -0.00008 0.00020 0.00011 -3.14065 D123 -3.14114 -0.00000 0.00004 -0.00010 -0.00006 -3.14120 D124 -0.00025 0.00000 -0.00002 0.00007 0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010649 0.001800 NO RMS Displacement 0.002924 0.001200 NO Predicted change in Energy=-2.678615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749497 -1.701206 2.556583 2 9 0 -3.576653 -1.141073 1.755179 3 9 0 -7.062627 -1.207298 -1.385058 4 8 0 -0.922420 0.293479 -1.310086 5 7 0 -2.137933 2.083351 0.699652 6 7 0 1.561491 -1.012808 0.219130 7 7 0 -1.820830 2.806402 -0.409270 8 7 0 -3.451596 3.838623 0.755557 9 7 0 8.712976 0.923059 -1.611612 10 6 0 -1.588914 -0.203656 -0.160216 11 6 0 -0.888413 -1.554228 0.236471 12 6 0 -1.449353 0.829710 0.991718 13 6 0 -3.075360 -0.472801 -0.477824 14 6 0 -0.812076 -2.526691 -0.953999 15 6 0 0.482924 -1.368555 0.846548 16 6 0 -3.991232 -0.925992 0.472725 17 6 0 -3.579263 -0.280702 -1.768818 18 6 0 2.667836 -0.966807 1.047861 19 6 0 -5.326246 -1.180028 0.204617 20 6 0 -4.912711 -0.520940 -2.092657 21 6 0 -3.112083 2.717198 1.377048 22 6 0 2.413162 -1.307950 2.353003 23 6 0 -5.759321 -0.966854 -1.093100 24 6 0 3.972433 -0.569303 0.488964 25 6 0 -2.637753 3.845258 -0.331634 26 6 0 5.150207 -0.633389 1.253381 27 6 0 4.058452 -0.112185 -0.836294 28 6 0 6.370185 -0.250653 0.719358 29 6 0 5.274460 0.272540 -1.382047 30 6 0 6.441517 0.206929 -0.606485 31 6 0 7.696321 0.602548 -1.161795 32 1 0 -1.515242 -2.007725 1.006077 33 1 0 -0.391684 1.050950 1.136493 34 1 0 -1.859767 0.445091 1.922624 35 1 0 -0.177591 -2.124172 -1.742503 36 1 0 -1.806116 -2.714718 -1.363538 37 1 0 -0.393981 -3.479783 -0.623583 38 1 0 -1.093645 1.250871 -1.371902 39 1 0 -2.900237 0.058670 -2.538778 40 1 0 -5.994645 -1.528894 0.980279 41 1 0 -5.285128 -0.367956 -3.097193 42 1 0 -3.530278 2.339111 2.296965 43 1 0 3.090367 -1.347153 3.191035 44 1 0 -2.640951 4.624850 -1.078038 45 1 0 5.121165 -0.991256 2.274696 46 1 0 3.159022 -0.060465 -1.434642 47 1 0 7.268742 -0.306967 1.320778 48 1 0 5.324891 0.624382 -2.404891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435265 0.000000 3 F 8.764118 4.692279 0.000000 4 O 4.661030 4.301017 6.321400 0.000000 5 N 5.109630 3.685236 6.279093 2.952992 0.000000 6 N 2.568445 5.364367 8.774204 3.196045 4.847973 7 N 5.976738 4.832216 6.673709 2.816627 1.361273 8 N 7.182102 5.080576 6.563771 4.819923 2.193129 9 N 9.363632 12.908559 15.920408 9.660649 11.154839 10 C 3.884819 2.915235 5.698164 1.419000 2.504236 11 C 2.843812 3.115094 6.393015 2.409775 3.873993 12 C 3.699903 2.998711 6.427077 2.421467 1.459815 13 C 5.034495 2.384153 4.154619 2.432076 2.966333 14 C 3.929900 4.111261 6.402812 2.844703 5.073948 15 C 1.762367 4.166236 7.870286 3.064052 4.336603 16 C 5.236214 1.364853 3.600549 3.752750 3.541519 17 C 6.282124 3.627505 3.624869 2.756616 3.709384 18 C 2.548647 6.286836 10.032888 4.476402 5.702642 19 C 6.535903 2.338126 2.354321 4.884591 4.589123 20 C 7.420853 4.120128 2.365148 4.147061 4.720034 21 C 5.985433 3.904493 6.215923 4.229625 1.345212 22 C 1.721591 6.021888 10.186943 5.206621 5.911595 23 C 7.498278 3.592643 1.357078 5.003112 5.062822 24 C 3.992939 7.675867 11.211224 5.285883 6.664648 25 C 7.111858 5.486330 6.798348 4.063849 2.101829 26 C 4.712198 8.756005 12.507759 6.656369 7.797709 27 C 4.998578 8.128295 11.188334 5.019774 6.750904 28 C 6.088648 10.040188 13.630267 7.589257 8.822474 29 C 6.315360 9.496457 12.425524 6.197333 7.909240 30 C 6.785651 10.380670 13.600298 7.397980 8.878846 31 C 8.209261 11.774077 14.871178 8.625555 10.117821 32 H 2.761714 2.358317 6.093578 3.318371 4.149524 33 H 3.300502 3.915580 7.480601 2.615567 2.075107 34 H 3.437551 2.343428 6.382860 3.369276 2.063233 35 H 4.418204 4.975327 6.955009 2.566474 5.245027 36 H 4.788080 3.916319 5.468426 3.135766 5.233386 37 H 3.818944 4.610583 7.086245 3.871439 5.978360 38 H 5.248326 4.654606 6.455348 0.974546 2.464731 39 H 6.510025 4.509433 4.501026 2.340209 3.894596 40 H 6.928050 2.568571 2.615116 5.856132 5.291625 41 H 8.376123 5.202126 2.606800 4.760722 5.507248 42 H 5.891353 3.522408 6.213839 4.898607 2.134349 43 H 2.451032 6.822999 11.137481 6.249338 6.731305 44 H 8.045159 6.492189 7.325260 4.665616 3.142041 45 H 4.437901 8.714607 12.723414 7.143257 8.039183 46 H 4.942440 7.530736 10.285902 4.098653 6.099909 47 H 6.780241 10.886094 14.612333 8.624217 9.725479 48 H 7.138544 9.983011 12.563667 6.351141 8.213435 6 7 8 9 10 6 N 0.000000 7 N 5.140170 0.000000 8 N 6.996798 2.254263 0.000000 9 N 7.631705 10.768178 12.731096 0.000000 10 C 3.274704 3.029234 4.544033 10.464462 0.000000 11 C 2.509077 4.505716 5.993513 10.086576 1.572294 12 C 3.613440 2.451137 3.621920 10.490899 1.553793 13 C 4.719930 3.511654 4.500128 11.924712 1.543643 14 C 3.049901 5.454924 7.099780 10.151839 2.574891 15 C 1.297504 4.930986 6.527130 8.889758 2.581293 16 C 5.559190 4.406736 4.803410 13.006166 2.587183 17 C 5.560150 3.804033 4.832971 12.352039 2.560278 18 C 1.383080 6.042223 7.786209 6.869360 4.490186 19 C 6.889782 5.343821 5.385602 14.311583 3.879956 20 C 6.892140 4.844040 5.408601 13.710429 3.857800 21 C 6.090651 2.205952 1.326316 12.328140 3.635190 22 C 2.316434 6.518031 7.964573 7.770664 4.853076 23 C 7.437631 5.496981 5.642317 14.604382 4.341087 24 C 2.466201 6.764917 8.638119 5.395582 5.611035 25 C 6.444983 1.323863 1.358075 11.790531 4.186066 26 C 3.753999 7.949334 9.707612 4.829497 6.899179 27 C 2.856546 6.577724 8.633869 4.830884 5.688427 28 C 4.894349 8.815448 10.639120 3.507091 8.007692 29 C 4.242879 7.596703 9.665938 3.507031 6.987528 30 C 5.097455 8.663863 10.626290 2.585081 8.053295 31 C 6.492493 9.797929 11.765393 1.157000 9.373831 32 H 3.327977 5.027167 6.163766 10.957108 2.149496 33 H 2.985891 2.741068 4.156837 9.511218 2.165375 34 H 4.090523 3.318891 3.925815 11.158054 2.198285 35 H 2.847374 5.365473 7.246677 9.399198 2.860742 36 H 4.091713 5.603000 7.081275 11.133115 2.792955 37 H 3.258835 6.449647 8.050473 10.163557 3.517895 38 H 3.834759 1.968536 4.096642 9.815026 1.956815 39 H 5.353610 3.640049 5.044273 11.682188 2.728725 40 H 7.611891 6.176275 5.943722 15.134202 4.739984 41 H 7.634791 5.413210 5.991730 14.135791 4.723858 42 H 6.440410 3.234854 2.151898 12.929789 4.033893 43 H 3.358790 7.371165 8.696040 7.735180 5.868061 44 H 7.150270 2.103949 2.153455 11.954062 5.026295 45 H 4.110607 8.355667 9.956292 5.627531 7.181523 46 H 2.488779 5.836886 7.981236 5.643141 4.918085 47 H 5.855301 9.762502 11.507868 3.492519 8.981208 48 H 4.871248 7.733372 9.866433 3.492508 7.316073 11 12 13 14 15 11 C 0.000000 12 C 2.562852 0.000000 13 C 2.542133 2.549507 0.000000 14 C 1.539068 3.931586 3.093164 0.000000 15 C 1.512359 2.930382 3.900989 2.502053 0.000000 16 C 3.174584 3.132570 1.395617 3.834686 4.511505 17 C 3.589390 3.659247 1.399101 3.655916 4.952264 18 C 3.694634 4.492424 5.962890 4.307025 2.230643 19 C 4.453696 4.437215 2.456092 4.851147 5.847570 20 C 4.763139 4.830370 2.446602 4.704762 6.202439 21 C 4.948808 2.544752 3.690256 6.182410 5.467987 22 C 3.929473 4.619709 6.231768 4.777421 2.449265 23 C 5.083160 5.113700 2.797552 5.189188 6.548985 24 C 4.966050 5.621900 7.114449 5.367033 3.597686 25 C 5.704155 3.501011 4.342637 6.657490 6.189554 26 C 6.192493 6.764859 8.407306 6.633697 4.742311 27 C 5.263248 5.879176 7.151910 5.437439 4.146665 28 C 7.390516 7.898515 9.523703 7.717859 5.993808 29 C 6.628551 7.152263 8.431645 6.713036 5.533412 30 C 7.585520 8.075143 9.541988 7.759385 6.332321 31 C 8.961277 9.398541 10.846810 9.067973 7.742854 32 H 1.091269 2.838237 2.644225 2.146081 2.103961 33 H 2.800666 1.090216 3.482808 4.164901 2.589018 34 H 2.789968 1.087639 2.842946 4.266628 3.152056 35 H 2.178633 4.221227 3.567002 1.089189 2.776764 36 H 2.179208 4.270537 2.724273 1.091418 3.454900 37 H 2.166084 4.721731 4.031499 1.091953 2.718001 38 H 3.239995 2.427056 2.774457 3.811024 3.777365 39 H 3.788256 3.894094 2.135570 3.681852 4.994314 40 H 5.160184 5.120823 3.429814 5.621036 6.480933 41 H 5.643728 5.732955 3.428580 5.409401 7.058662 42 H 5.136455 2.883090 3.976588 6.452396 5.652989 43 H 4.960143 5.494069 7.227808 5.813921 3.506543 44 H 6.555938 4.484069 5.151214 7.382731 7.027341 45 H 6.370739 6.937842 8.661881 6.927148 4.867776 46 H 4.626626 5.283630 6.320841 4.699245 3.751856 47 H 8.322893 8.798039 10.500615 8.683398 6.884708 48 H 7.094243 7.580863 8.688015 7.049590 6.163465 16 17 18 19 20 16 C 0.000000 17 C 2.368677 0.000000 18 C 6.683983 6.886992 0.000000 19 C 1.385164 2.784813 8.041261 0.000000 20 C 2.755789 1.393079 8.217441 2.425464 0.000000 21 C 3.855325 4.370599 6.862050 4.633086 5.076086 22 C 6.685627 7.345325 1.372819 8.033080 8.605329 23 C 2.362120 2.383286 8.694865 1.384581 1.383728 24 C 7.971666 7.887267 1.473889 9.323051 9.252723 25 C 5.024313 4.469394 7.294399 5.724426 5.228797 26 C 9.179376 9.244550 2.513080 10.542997 10.605231 27 C 8.195928 7.696277 2.492836 9.502439 9.067927 28 C 10.386332 10.255898 3.785259 11.744582 11.631175 29 C 9.525215 8.879419 3.772920 10.816766 10.242706 30 C 10.549429 10.099744 4.284296 11.876943 11.474188 31 C 11.899873 11.326402 5.712365 13.214837 12.693164 32 H 2.754114 3.865596 4.310846 3.981354 4.832750 33 H 4.160004 4.513844 3.666041 5.495049 5.773901 34 H 2.919798 4.136446 4.822640 4.196313 5.135773 35 H 4.570200 3.869165 4.149949 5.584920 5.011419 36 H 3.368403 3.038541 5.374596 4.147975 3.872365 37 H 4.545763 4.657435 4.299244 5.504728 5.597486 38 H 4.066619 2.946448 4.992203 5.129288 4.271307 39 H 3.350967 1.081244 6.702165 3.866020 2.141267 40 H 2.152850 3.866469 8.680961 1.081719 3.410203 41 H 3.837953 2.163833 8.988311 3.400456 1.082216 42 H 3.768451 4.836983 7.134842 4.470767 5.418468 43 H 7.597081 8.379822 2.217294 8.932301 9.625450 44 H 5.919457 5.042028 7.998080 6.523237 5.715724 45 H 9.289087 9.620412 2.743090 10.652195 10.953247 46 H 7.450726 6.750159 2.688037 8.714377 8.111589 47 H 11.308820 11.279428 4.655987 12.674454 12.652475 48 H 9.872917 8.972610 4.638246 11.113602 10.306200 21 22 23 24 25 21 C 0.000000 22 C 6.905262 0.000000 23 C 5.165437 8.875891 0.000000 24 C 7.860036 2.539993 9.867523 0.000000 25 C 2.101690 7.698998 5.786228 7.991013 0.000000 26 C 8.916679 3.025824 11.164003 1.405557 9.122657 27 C 8.020030 3.782651 9.858249 1.404516 7.794563 28 C 9.957616 4.409615 12.285067 2.429781 9.951082 29 C 9.160954 4.963424 11.106931 2.429950 8.744758 30 C 10.075075 5.223128 12.266825 2.810502 9.784995 31 C 11.302171 6.626883 13.547030 4.238582 10.862662 32 H 5.001242 4.211443 4.847903 5.696581 6.107938 33 H 3.199191 3.861536 6.152572 4.700003 3.874065 34 H 2.651116 4.638567 5.127836 6.090890 4.153080 35 H 6.463877 4.914406 5.737317 4.961831 6.608861 36 H 6.222707 5.796032 4.330819 6.436319 6.692513 37 H 7.056429 4.632168 5.943242 5.364162 7.666549 38 H 3.712268 5.720155 5.173448 5.695701 3.193316 39 H 4.737758 7.350468 3.363933 7.536257 4.390744 40 H 5.147415 8.521995 2.161057 10.025211 6.470807 41 H 5.853130 9.479024 2.144744 9.929930 5.692810 42 H 1.078927 6.973426 5.233601 8.247328 3.158261 43 H 7.634127 1.078166 9.839483 2.946910 8.495981 44 H 3.144606 8.515527 6.402470 8.554038 1.079302 45 H 9.074402 2.727582 11.389803 2.164825 9.507136 46 H 7.412677 4.056942 8.970787 2.149609 7.076291 47 H 10.812506 5.064002 13.266223 3.409749 10.867846 48 H 9.479740 5.903357 11.274422 3.410047 8.836070 26 27 28 29 30 26 C 0.000000 27 C 2.414606 0.000000 28 C 1.385646 2.789863 0.000000 29 C 2.789557 1.387276 2.426984 0.000000 30 C 2.415103 2.415293 1.404397 1.402791 0.000000 31 C 3.720661 3.721677 2.454654 2.454145 1.428081 32 H 6.810151 6.168749 8.083902 7.550020 8.415168 33 H 5.793376 5.004846 6.898626 6.249332 7.102322 34 H 7.123955 6.553435 8.346498 7.864339 8.681269 35 H 6.291517 4.776334 7.241837 5.966491 7.108949 36 H 7.718201 6.437727 8.789879 7.684960 8.782517 37 H 6.508684 5.586602 7.614770 6.840060 7.766349 38 H 7.030522 5.356203 7.895360 6.442826 7.645544 39 H 8.925753 7.165961 9.831168 8.258901 9.540655 40 H 11.184106 10.313669 12.433463 11.654119 12.656580 41 H 11.309030 9.616630 12.264834 10.717130 12.002013 42 H 9.234481 8.568255 10.354463 9.763670 10.602496 43 H 2.916659 4.322235 4.250730 5.320409 5.297786 44 H 9.684355 8.208529 10.402007 9.038183 10.110965 45 H 1.082588 3.402996 2.127821 3.872009 3.388242 46 H 3.393896 1.081514 3.871365 2.142134 3.395897 47 H 2.144595 3.872578 1.082719 3.408556 2.159337 48 H 3.872397 2.146368 3.408704 1.082841 2.157633 31 32 33 34 35 31 C 0.000000 32 H 9.816623 0.000000 33 H 8.420155 3.261117 0.000000 34 H 10.042772 2.641035 1.772099 0.000000 35 H 8.352887 3.059012 4.291369 4.781630 0.000000 36 H 10.066840 2.489884 4.736141 4.559182 1.773260 37 H 9.077890 2.465760 4.860599 4.902688 1.771013 38 H 8.816347 4.055980 2.612425 3.477086 3.516734 39 H 10.699482 4.330612 4.559066 4.597392 3.579337 40 H 14.020488 4.504997 6.170346 4.677803 6.450272 41 H 13.160762 5.808417 6.624439 6.131289 5.568340 42 H 11.874982 4.962030 3.585642 2.553046 6.890479 43 H 6.630481 5.140237 4.700715 5.415241 5.968510 44 H 11.092570 7.042855 4.768240 5.204287 7.215189 45 H 4.580515 6.832605 5.988122 7.135857 6.745235 46 H 4.593595 5.621180 4.522554 6.059296 3.935308 47 H 2.678285 8.952652 7.782032 9.179188 8.254320 48 H 2.677581 8.083941 6.738144 8.389210 6.186325 36 37 38 39 40 36 H 0.000000 37 H 1.768328 0.000000 38 H 4.029092 4.840310 0.000000 39 H 3.204679 4.740247 2.459008 0.000000 40 H 4.944030 6.143759 6.105706 4.947675 0.000000 41 H 4.540526 6.302820 4.813082 2.486271 4.298485 42 H 6.474041 7.226720 4.536742 5.383473 4.771606 43 H 6.825681 5.589285 6.713873 8.407999 9.351894 44 H 7.392410 8.422617 3.723472 4.801145 7.304279 45 H 8.012134 6.708921 7.546435 9.413542 11.203829 46 H 5.630515 4.997337 4.450698 6.160188 9.580070 47 H 9.765033 8.518488 8.922270 10.882922 13.323906 48 H 7.942624 7.261042 6.531245 8.245647 12.009491 41 42 43 44 45 41 H 0.000000 42 H 6.285272 0.000000 43 H 10.519010 7.630258 0.000000 44 H 5.999731 4.172068 9.313313 0.000000 45 H 11.727601 9.270345 2.256209 10.150464 0.000000 46 H 8.611753 8.026804 4.801788 7.464518 4.298322 47 H 13.308713 11.161250 4.694535 11.326038 2.447509 48 H 10.678789 10.171616 6.339908 9.012154 4.954829 46 47 48 46 H 0.000000 47 H 4.954080 0.000000 48 H 2.470099 4.304251 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703359 0.0616557 0.0586417 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 3073.3607957830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= -0.000126 -0.000194 0.000333 Rot= 1.000000 -0.000025 -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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1354 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2460. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3177 594. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82482604 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000011918 0.000033804 0.000024278 2 9 -0.000037702 -0.000005504 0.000009315 3 9 0.000088661 0.000018508 0.000018843 4 8 0.000129254 -0.000008695 0.000039549 5 7 -0.000089301 -0.000081561 -0.000143401 6 7 -0.000081471 0.000035248 0.000014517 7 7 0.000088253 0.000060915 0.000058192 8 7 0.000045144 -0.000066740 0.000015756 9 7 0.000013234 0.000020483 0.000009843 10 6 -0.000027778 0.000076755 -0.000043091 11 6 0.000021343 -0.000110137 0.000022070 12 6 0.000051407 0.000033745 0.000062641 13 6 -0.000043893 -0.000041620 -0.000012367 14 6 0.000003373 -0.000034630 -0.000052006 15 6 -0.000006066 -0.000030791 0.000000181 16 6 -0.000089613 -0.000012010 0.000000310 17 6 -0.000058320 0.000006728 -0.000040648 18 6 -0.000019950 -0.000021282 0.000042471 19 6 0.000102714 0.000000191 0.000082911 20 6 0.000046299 0.000006624 0.000016984 21 6 -0.000008068 0.000093332 0.000138216 22 6 0.000050824 -0.000017053 -0.000033564 23 6 -0.000127194 -0.000009262 -0.000075941 24 6 0.000049728 -0.000009173 0.000048195 25 6 -0.000063342 -0.000008339 -0.000026196 26 6 0.000032221 0.000003330 0.000035417 27 6 0.000043501 0.000050377 -0.000160660 28 6 -0.000000962 -0.000029761 0.000074923 29 6 -0.000042111 -0.000000662 -0.000025507 30 6 -0.000013947 0.000022817 -0.000021328 31 6 -0.000062802 -0.000044195 -0.000008564 32 1 0.000042800 0.000033958 -0.000025916 33 1 0.000000917 -0.000005209 0.000012691 34 1 -0.000003061 0.000030123 -0.000035486 35 1 -0.000002415 -0.000008468 -0.000001936 36 1 0.000024340 -0.000002854 0.000005835 37 1 -0.000016784 0.000016163 0.000003425 38 1 -0.000038479 0.000020184 -0.000031320 39 1 -0.000013518 0.000004964 0.000017110 40 1 -0.000017532 -0.000004102 0.000000741 41 1 -0.000017017 -0.000000889 -0.000013092 42 1 0.000002733 -0.000000288 -0.000007257 43 1 0.000019964 -0.000012806 -0.000002143 44 1 0.000006650 -0.000015743 -0.000000943 45 1 0.000004836 0.000007626 -0.000001115 46 1 0.000037108 0.000002687 0.000013069 47 1 -0.000000333 -0.000006074 0.000016464 48 1 -0.000011726 0.000009286 -0.000021463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160660 RMS 0.000045409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166885 RMS 0.000030294 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= -2.51D-06 DEPred=-2.68D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 6.2557D-01 4.1573D-02 Trust test= 9.38D-01 RLast= 1.39D-02 DXMaxT set to 3.72D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00287 0.00445 0.00639 0.00746 Eigenvalues --- 0.00879 0.01070 0.01199 0.01479 0.01500 Eigenvalues --- 0.01598 0.01646 0.01696 0.01734 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02146 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02355 0.02457 0.02475 Eigenvalues --- 0.02515 0.02909 0.03595 0.04015 0.04746 Eigenvalues --- 0.04875 0.05245 0.05476 0.05533 0.05633 Eigenvalues --- 0.05860 0.06827 0.07687 0.09430 0.12912 Eigenvalues --- 0.15001 0.15919 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16025 0.16039 0.16089 0.16872 Eigenvalues --- 0.17245 0.18643 0.19224 0.21935 0.22218 Eigenvalues --- 0.22619 0.23044 0.23133 0.23636 0.23926 Eigenvalues --- 0.24078 0.24446 0.24661 0.24946 0.24974 Eigenvalues --- 0.25000 0.25000 0.25010 0.25220 0.25437 Eigenvalues --- 0.26308 0.26914 0.27816 0.28492 0.29253 Eigenvalues --- 0.30381 0.30924 0.32005 0.32342 0.34569 Eigenvalues --- 0.34675 0.34762 0.34843 0.35009 0.35183 Eigenvalues --- 0.35362 0.35584 0.35630 0.35637 0.35722 Eigenvalues --- 0.35788 0.35802 0.35901 0.36085 0.36211 Eigenvalues --- 0.36258 0.38040 0.40974 0.41427 0.41886 Eigenvalues --- 0.42201 0.42683 0.43371 0.45006 0.45481 Eigenvalues --- 0.46009 0.46444 0.46780 0.47098 0.47458 Eigenvalues --- 0.47652 0.48087 0.48326 0.49097 0.50728 Eigenvalues --- 0.51127 0.52703 0.53276 0.54024 0.58811 Eigenvalues --- 0.61240 0.65284 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.87379034D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36933 -0.01614 -0.17094 -0.11823 -0.01141 RFO-DIIS coefs: -0.01272 -0.03989 Iteration 1 RMS(Cart)= 0.00254092 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33039 0.00002 -0.00079 0.00048 -0.00031 3.33008 R2 3.25334 0.00003 -0.00016 0.00025 0.00009 3.25342 R3 2.57920 -0.00000 -0.00030 0.00017 -0.00013 2.57907 R4 2.56451 -0.00009 0.00079 -0.00064 0.00016 2.56466 R5 2.68152 0.00004 0.00046 -0.00020 0.00026 2.68178 R6 1.84162 0.00003 0.00009 -0.00001 0.00008 1.84171 R7 2.57243 -0.00001 0.00014 -0.00009 0.00006 2.57249 R8 2.75865 -0.00001 0.00034 -0.00027 0.00007 2.75872 R9 2.54208 0.00006 -0.00044 0.00037 -0.00007 2.54201 R10 2.45193 -0.00001 0.00028 -0.00021 0.00007 2.45200 R11 2.61364 0.00005 -0.00014 0.00012 -0.00002 2.61362 R12 2.50174 -0.00000 -0.00001 0.00001 0.00000 2.50174 R13 2.50637 -0.00005 0.00036 -0.00034 0.00002 2.50639 R14 2.56639 0.00001 -0.00006 0.00001 -0.00005 2.56634 R15 2.18641 0.00001 -0.00001 -0.00001 -0.00003 2.18639 R16 2.97120 0.00011 -0.00061 0.00078 0.00017 2.97138 R17 2.93624 0.00007 -0.00019 0.00026 0.00007 2.93631 R18 2.91706 0.00017 -0.00045 0.00086 0.00042 2.91748 R19 2.90842 0.00005 -0.00014 0.00027 0.00013 2.90855 R20 2.85794 0.00001 0.00010 -0.00001 0.00009 2.85803 R21 2.06220 -0.00006 0.00014 -0.00020 -0.00006 2.06214 R22 2.06021 0.00000 -0.00001 0.00003 0.00002 2.06023 R23 2.05534 -0.00004 0.00009 -0.00016 -0.00008 2.05527 R24 2.63733 0.00008 0.00009 0.00018 0.00026 2.63760 R25 2.64392 0.00005 -0.00027 0.00022 -0.00005 2.64387 R26 2.05827 -0.00000 -0.00002 -0.00001 -0.00003 2.05824 R27 2.06248 -0.00002 0.00008 -0.00011 -0.00004 2.06244 R28 2.06349 -0.00002 0.00003 -0.00006 -0.00003 2.06346 R29 2.61758 -0.00006 0.00011 -0.00017 -0.00006 2.61752 R30 2.63254 -0.00002 0.00024 -0.00016 0.00007 2.63261 R31 2.04326 -0.00002 0.00003 -0.00006 -0.00002 2.04323 R32 2.59425 -0.00003 0.00014 -0.00013 0.00001 2.59426 R33 2.78525 0.00006 -0.00009 0.00022 0.00013 2.78537 R34 2.61648 0.00006 -0.00016 0.00020 0.00004 2.61652 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04416 R36 2.61487 -0.00001 -0.00021 0.00008 -0.00014 2.61473 R37 2.04509 0.00002 -0.00008 0.00009 0.00001 2.04510 R38 2.03888 -0.00001 0.00003 -0.00003 0.00001 2.03888 R39 2.03744 0.00001 -0.00002 0.00005 0.00002 2.03746 R40 2.65612 0.00002 0.00002 -0.00000 0.00002 2.65614 R41 2.65415 0.00013 -0.00023 0.00039 0.00016 2.65431 R42 2.03959 -0.00001 0.00004 -0.00004 0.00000 2.03959 R43 2.61849 -0.00006 0.00002 -0.00014 -0.00011 2.61838 R44 2.04579 -0.00000 0.00002 0.00001 0.00003 2.04583 R45 2.62157 -0.00007 0.00014 -0.00020 -0.00006 2.62151 R46 2.04376 -0.00004 0.00006 -0.00013 -0.00007 2.04369 R47 2.65393 0.00007 -0.00007 0.00018 0.00010 2.65403 R48 2.04604 0.00001 -0.00001 0.00004 0.00003 2.04607 R49 2.65089 0.00002 -0.00006 0.00005 -0.00001 2.65088 R50 2.04627 0.00002 -0.00004 0.00009 0.00005 2.04632 R51 2.69868 -0.00005 0.00007 -0.00011 -0.00005 2.69864 A1 1.55911 0.00001 0.00018 -0.00007 0.00010 1.55921 A2 1.88920 0.00001 -0.00057 0.00034 -0.00024 1.88896 A3 2.10510 0.00003 0.00036 -0.00019 0.00018 2.10528 A4 1.90565 0.00002 -0.00003 0.00019 0.00016 1.90580 A5 2.27244 -0.00005 -0.00033 -0.00001 -0.00034 2.27210 A6 1.96526 0.00002 -0.00016 0.00020 0.00004 1.96530 A7 1.79804 -0.00002 0.00013 -0.00020 -0.00007 1.79796 A8 1.79861 0.00003 0.00000 0.00016 0.00017 1.79878 A9 1.87143 -0.00002 0.00000 -0.00030 -0.00030 1.87113 A10 1.90241 -0.00001 -0.00015 -0.00038 -0.00053 1.90188 A11 1.92479 0.00002 -0.00012 0.00041 0.00028 1.92507 A12 1.92220 -0.00002 0.00049 -0.00046 0.00003 1.92223 A13 1.90833 0.00001 -0.00009 0.00029 0.00020 1.90853 A14 1.93370 0.00001 -0.00012 0.00042 0.00029 1.93399 A15 1.94948 0.00004 -0.00009 0.00032 0.00023 1.94971 A16 1.98264 -0.00003 0.00014 -0.00029 -0.00015 1.98250 A17 1.85353 -0.00001 0.00016 -0.00012 0.00005 1.85358 A18 1.92263 -0.00001 0.00028 -0.00020 0.00008 1.92271 A19 1.88748 -0.00000 -0.00038 0.00037 -0.00001 1.88747 A20 1.86228 0.00001 -0.00015 -0.00007 -0.00022 1.86206 A21 1.96107 0.00007 -0.00006 0.00013 0.00008 1.96115 A22 1.88589 -0.00001 0.00001 0.00011 0.00012 1.88601 A23 1.87228 -0.00005 -0.00011 -0.00020 -0.00031 1.87197 A24 1.89711 -0.00002 0.00021 -0.00022 -0.00000 1.89711 A25 1.94492 -0.00000 -0.00001 0.00010 0.00009 1.94501 A26 1.90094 0.00001 -0.00006 0.00007 0.00002 1.90096 A27 2.15126 0.00006 -0.00062 0.00058 -0.00004 2.15122 A28 2.10916 -0.00001 0.00035 -0.00028 0.00007 2.10923 A29 2.02272 -0.00004 0.00026 -0.00029 -0.00003 2.02269 A30 1.93409 0.00002 0.00010 -0.00003 0.00007 1.93416 A31 1.93256 0.00001 -0.00013 0.00016 0.00002 1.93258 A32 1.91393 -0.00002 0.00012 -0.00017 -0.00005 1.91388 A33 1.89924 -0.00001 -0.00010 0.00009 -0.00001 1.89924 A34 1.89502 0.00000 -0.00003 0.00005 0.00002 1.89504 A35 1.88799 -0.00000 0.00005 -0.00011 -0.00005 1.88793 A36 1.97710 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-0.00019 1.92584 A55 2.14708 0.00002 0.00004 0.00011 0.00015 2.14724 A56 2.21005 0.00002 -0.00008 0.00013 0.00004 2.21010 A57 1.92672 -0.00000 -0.00015 0.00005 -0.00010 1.92662 A58 2.10221 0.00001 0.00001 0.00012 0.00013 2.10234 A59 2.25425 -0.00001 0.00014 -0.00017 -0.00003 2.25422 A60 2.06548 0.00001 -0.00027 0.00017 -0.00010 2.06538 A61 2.08206 0.00000 -0.00014 0.00011 -0.00004 2.08202 A62 2.13565 -0.00001 0.00041 -0.00027 0.00013 2.13578 A63 2.12136 -0.00009 0.00018 -0.00043 -0.00024 2.12112 A64 2.09415 0.00007 -0.00005 0.00024 0.00018 2.09433 A65 2.06767 0.00003 -0.00013 0.00019 0.00006 2.06773 A66 1.99644 0.00000 -0.00014 0.00008 -0.00006 1.99637 A67 2.12714 -0.00002 0.00013 -0.00017 -0.00004 2.12710 A68 2.15961 0.00002 0.00001 0.00009 0.00010 2.15971 A69 2.11246 -0.00002 0.00006 -0.00010 -0.00004 2.11242 A70 2.10095 0.00001 -0.00001 0.00005 0.00004 2.10099 A71 2.06975 0.00000 -0.00005 0.00005 -0.00000 2.06975 A72 2.11197 -0.00001 0.00008 -0.00010 -0.00003 2.11194 A73 2.07906 0.00002 0.00008 -0.00002 0.00006 2.07912 A74 2.09215 -0.00000 -0.00016 0.00012 -0.00003 2.09212 A75 2.09273 -0.00002 0.00009 -0.00011 -0.00002 2.09270 A76 2.09698 -0.00001 -0.00003 -0.00001 -0.00004 2.09694 A77 2.09347 0.00003 -0.00005 0.00012 0.00007 2.09353 A78 2.09298 -0.00004 0.00008 -0.00014 -0.00006 2.09292 A79 2.09732 0.00001 -0.00007 0.00004 -0.00003 2.09730 A80 2.09288 0.00003 -0.00001 0.00010 0.00009 2.09297 A81 2.08855 0.00006 -0.00017 0.00027 0.00010 2.08865 A82 2.09670 -0.00003 0.00012 -0.00015 -0.00003 2.09666 A83 2.09794 -0.00003 0.00005 -0.00011 -0.00006 2.09788 A84 3.14151 -0.00003 0.00012 -0.00130 -0.00119 3.14033 A85 3.14158 -0.00003 0.00017 -0.00152 -0.00136 3.14023 D1 0.00937 -0.00003 0.00011 -0.00093 -0.00082 0.00855 D2 3.11367 -0.00002 0.00047 -0.00101 -0.00054 3.11313 D3 -0.00617 0.00002 0.00006 0.00063 0.00069 -0.00548 D4 3.13151 0.00001 0.00002 0.00068 0.00069 3.13220 D5 -2.77065 -0.00001 -0.00411 0.00042 -0.00369 -2.77434 D6 -0.69018 -0.00005 -0.00361 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0.00618 D25 -3.13936 0.00002 0.00002 0.00040 0.00042 -3.13894 D26 0.00423 -0.00001 -0.00019 -0.00002 -0.00021 0.00401 D27 3.13981 0.00001 0.00049 -0.00017 0.00032 3.14013 D28 -0.00600 -0.00002 0.00012 -0.00065 -0.00053 -0.00652 D29 3.13860 0.00001 0.00010 -0.00003 0.00007 3.13868 D30 -0.91922 -0.00002 -0.00063 0.00000 -0.00063 -0.91985 D31 1.26853 -0.00002 -0.00023 -0.00023 -0.00046 1.26807 D32 -2.97321 -0.00003 -0.00023 -0.00054 -0.00077 -2.97398 D33 -2.98692 0.00001 -0.00072 0.00088 0.00016 -2.98676 D34 -0.79917 0.00001 -0.00031 0.00065 0.00034 -0.79883 D35 1.24227 0.00000 -0.00032 0.00034 0.00002 1.24230 D36 1.16761 0.00000 -0.00083 0.00047 -0.00035 1.16726 D37 -2.92783 0.00000 -0.00042 0.00024 -0.00018 -2.92801 D38 -0.88638 -0.00001 -0.00042 -0.00007 -0.00049 -0.88687 D39 1.13982 0.00004 0.00039 0.00066 0.00105 1.14087 D40 -0.94649 0.00002 0.00027 0.00058 0.00085 -0.94564 D41 -3.04151 0.00003 0.00020 0.00057 0.00078 -3.04074 D42 -3.09479 -0.00000 0.00059 -0.00019 0.00039 -3.09440 D43 1.10208 -0.00002 0.00046 -0.00027 0.00019 1.10227 D44 -0.99294 -0.00002 0.00040 -0.00028 0.00012 -0.99282 D45 -0.98124 0.00001 0.00072 0.00014 0.00086 -0.98038 D46 -3.06755 -0.00001 0.00060 0.00006 0.00066 -3.06689 D47 1.12062 -0.00001 0.00054 0.00005 0.00058 1.12120 D48 -3.10429 -0.00000 -0.00000 0.00035 0.00035 -3.10394 D49 0.04779 -0.00001 0.00033 -0.00035 -0.00003 0.04776 D50 1.12528 0.00000 0.00012 0.00031 0.00043 1.12571 D51 -2.00583 -0.00000 0.00045 -0.00040 0.00005 -2.00578 D52 -0.99644 0.00001 -0.00036 0.00042 0.00007 -0.99638 D53 2.15564 0.00001 -0.00003 -0.00029 -0.00031 2.15532 D54 1.12825 -0.00000 0.00012 0.00055 0.00067 1.12892 D55 -0.98104 -0.00001 0.00027 0.00035 0.00062 -0.98042 D56 -3.06315 -0.00000 0.00021 0.00049 0.00070 -3.06245 D57 -1.09232 0.00001 -0.00021 0.00084 0.00063 -1.09169 D58 3.08158 0.00000 -0.00006 0.00063 0.00057 3.08215 D59 0.99947 0.00001 -0.00011 0.00077 0.00066 1.00013 D60 -3.12145 0.00001 0.00004 0.00081 0.00085 -3.12060 D61 1.05245 -0.00000 0.00018 0.00061 0.00080 1.05325 D62 -1.02966 0.00001 0.00013 0.00075 0.00088 -1.02878 D63 1.92198 -0.00002 -0.00108 -0.00016 -0.00124 1.92074 D64 -1.26214 -0.00001 -0.00067 -0.00025 -0.00091 -1.26306 D65 -2.15920 0.00000 -0.00088 -0.00011 -0.00099 -2.16019 D66 0.93986 0.00001 -0.00046 -0.00020 -0.00066 0.93920 D67 -0.11436 0.00000 -0.00126 0.00019 -0.00108 -0.11544 D68 2.98470 0.00001 -0.00085 0.00010 -0.00075 2.98395 D69 0.00728 0.00000 -0.00013 -0.00004 -0.00017 0.00711 D70 -3.13499 -0.00000 -0.00005 -0.00013 -0.00017 -3.13516 D71 3.13887 0.00001 -0.00045 0.00064 0.00019 3.13906 D72 -0.00340 0.00001 -0.00036 0.00055 0.00019 -0.00321 D73 3.13505 0.00000 0.00002 0.00006 0.00008 3.13513 D74 0.00267 -0.00000 0.00007 0.00000 0.00007 0.00274 D75 0.00320 -0.00001 0.00033 -0.00061 -0.00027 0.00293 D76 -3.12918 -0.00001 0.00038 -0.00066 -0.00028 -3.12946 D77 -3.14066 -0.00000 0.00024 -0.00026 -0.00003 -3.14068 D78 0.00140 -0.00000 0.00012 -0.00013 -0.00001 0.00139 D79 0.00159 -0.00000 0.00015 -0.00018 -0.00003 0.00157 D80 -3.13953 0.00000 0.00003 -0.00004 -0.00001 -3.13954 D81 -0.00129 0.00000 -0.00011 0.00031 0.00020 -0.00109 D82 -3.14037 0.00000 -0.00011 0.00018 0.00007 -3.14030 D83 3.13100 0.00001 -0.00016 0.00036 0.00021 3.13121 D84 -0.00808 0.00000 -0.00016 0.00024 0.00008 -0.00800 D85 0.00221 -0.00001 -0.00020 -0.00026 -0.00046 0.00175 D86 -3.13504 -0.00001 -0.00016 -0.00031 -0.00046 -3.13550 D87 3.14072 -0.00001 0.00004 -0.00013 -0.00009 3.14063 D88 0.00348 -0.00000 0.00009 -0.00018 -0.00009 0.00339 D89 -3.03009 -0.00002 -0.00172 -0.00097 -0.00269 -3.03278 D90 0.11265 -0.00002 -0.00170 -0.00089 -0.00259 0.11006 D91 0.11471 -0.00002 -0.00197 -0.00110 -0.00308 0.11164 D92 -3.02573 -0.00002 -0.00196 -0.00102 -0.00298 -3.02871 D93 -3.14145 0.00000 0.00005 0.00004 0.00010 -3.14135 D94 0.00058 -0.00000 0.00010 -0.00016 -0.00007 0.00052 D95 -0.00033 -0.00000 0.00018 -0.00009 0.00008 -0.00024 D96 -3.14148 -0.00000 0.00022 -0.00030 -0.00008 -3.14156 D97 3.14132 -0.00000 -0.00007 -0.00011 -0.00018 3.14114 D98 -0.00072 0.00000 -0.00011 0.00010 -0.00002 -0.00073 D99 -0.00276 -0.00000 -0.00007 0.00001 -0.00006 -0.00281 D100 3.13840 0.00000 -0.00012 0.00022 0.00010 3.13850 D101 -3.13589 -0.00000 -0.00007 -0.00001 -0.00008 -3.13597 D102 0.01282 -0.00000 -0.00015 -0.00008 -0.00023 0.01258 D103 0.00457 -0.00000 -0.00008 -0.00009 -0.00018 0.00440 D104 -3.12991 -0.00000 -0.00017 -0.00016 -0.00033 -3.13024 D105 3.13693 0.00000 0.00006 0.00001 0.00006 3.13699 D106 -0.00319 0.00000 0.00008 -0.00008 0.00000 -0.00319 D107 -0.00355 0.00000 0.00007 0.00009 0.00016 -0.00339 D108 3.13951 0.00000 0.00010 0.00000 0.00010 3.13961 D109 -0.00257 0.00000 0.00004 0.00005 0.00009 -0.00248 D110 -3.14035 -0.00000 -0.00002 -0.00001 -0.00003 -3.14038 D111 3.13204 0.00000 0.00012 0.00012 0.00024 3.13227 D112 -0.00574 0.00000 0.00006 0.00006 0.00012 -0.00562 D113 0.00054 -0.00000 -0.00002 -0.00003 -0.00005 0.00049 D114 -3.13990 0.00000 -0.00004 0.00002 -0.00003 -3.13993 D115 3.14065 0.00000 -0.00004 0.00005 0.00001 3.14066 D116 0.00021 0.00000 -0.00007 0.00010 0.00003 0.00024 D117 -0.00054 0.00000 0.00002 0.00000 0.00003 -0.00052 D118 -3.14154 -0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D119 3.13725 0.00000 0.00008 0.00006 0.00014 3.13739 D120 -0.00375 0.00000 0.00005 0.00003 0.00008 -0.00367 D121 0.00154 -0.00000 -0.00003 -0.00001 -0.00004 0.00150 D122 -3.14065 0.00000 0.00000 0.00002 0.00002 -3.14062 D123 -3.14120 -0.00000 -0.00000 -0.00006 -0.00007 -3.14126 D124 -0.00020 -0.00000 0.00003 -0.00003 -0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013811 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-9.319195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749567 -1.698961 2.556520 2 9 0 -3.577848 -1.141750 1.754415 3 9 0 -7.062766 -1.207241 -1.386805 4 8 0 -0.922084 0.294442 -1.309500 5 7 0 -2.139255 2.083080 0.700687 6 7 0 1.561611 -1.012126 0.218777 7 7 0 -1.824690 2.805826 -0.409194 8 7 0 -3.451399 3.839156 0.760189 9 7 0 8.714938 0.920761 -1.610161 10 6 0 -1.589210 -0.203454 -0.160155 11 6 0 -0.888158 -1.553982 0.236073 12 6 0 -1.449779 0.829717 0.992019 13 6 0 -3.075709 -0.472849 -0.478377 14 6 0 -0.811365 -2.526305 -0.954570 15 6 0 0.483062 -1.367776 0.846360 16 6 0 -3.991900 -0.926356 0.471918 17 6 0 -3.579362 -0.280276 -1.769369 18 6 0 2.668038 -0.965942 1.047372 19 6 0 -5.326789 -1.180386 0.203343 20 6 0 -4.912719 -0.520608 -2.093682 21 6 0 -3.110587 2.717844 1.381191 22 6 0 2.413466 -1.306638 2.352656 23 6 0 -5.759442 -0.966876 -1.094480 24 6 0 3.972880 -0.569161 0.488358 25 6 0 -2.641187 3.844877 -0.329684 26 6 0 5.149895 -0.630297 1.254200 27 6 0 4.059919 -0.115712 -0.838185 28 6 0 6.370137 -0.248451 0.720298 29 6 0 5.276227 0.268109 -1.383821 30 6 0 6.442498 0.205334 -0.606853 31 6 0 7.697609 0.600074 -1.162032 32 1 0 -1.514657 -2.007915 1.005645 33 1 0 -0.392161 1.051424 1.136523 34 1 0 -1.859753 0.444800 1.922951 35 1 0 -0.176502 -2.123792 -1.742749 36 1 0 -1.805213 -2.714224 -1.364573 37 1 0 -0.393547 -3.479467 -0.624061 38 1 0 -1.096515 1.251207 -1.372719 39 1 0 -2.900251 0.059571 -2.539027 40 1 0 -5.995481 -1.529485 0.978655 41 1 0 -5.284917 -0.367305 -3.098256 42 1 0 -3.526205 2.340347 2.302521 43 1 0 3.090858 -1.345984 3.190545 44 1 0 -2.646316 4.624136 -1.076427 45 1 0 5.120007 -0.985010 2.276609 46 1 0 3.161107 -0.066200 -1.437580 47 1 0 7.268102 -0.302434 1.322846 48 1 0 5.327448 0.617074 -2.407639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436257 0.000000 3 F 8.764939 4.692143 0.000000 4 O 4.659849 4.301547 6.322104 0.000000 5 N 5.108154 3.685027 6.278917 2.953232 0.000000 6 N 2.568307 5.365541 8.774728 3.195543 4.848603 7 N 5.976233 4.830955 6.670672 2.816433 1.361304 8 N 7.179531 5.080738 6.566405 4.821415 2.192959 9 N 9.363296 12.910729 15.922130 9.662032 11.158158 10 C 3.884166 2.915589 5.698427 1.419138 2.504363 11 C 2.843878 3.116044 6.393727 2.409693 3.874187 12 C 3.698514 2.999435 6.427568 2.421151 1.459852 13 C 5.034550 2.384310 4.154660 2.432612 2.966464 14 C 3.930492 4.112058 6.403653 2.845145 5.074406 15 C 1.762203 4.167331 7.870980 3.063517 4.336609 16 C 5.236793 1.364783 3.600551 3.753341 3.541375 17 C 6.282166 3.627560 3.624876 2.757337 3.709519 18 C 2.548602 6.288236 10.033543 4.475756 5.703226 19 C 6.536702 2.337972 2.354338 4.885206 4.588892 20 C 7.421211 4.120139 2.365131 4.147820 4.720147 21 C 5.982504 3.905649 6.219953 4.231104 1.345175 22 C 1.721638 6.023365 10.187857 5.205837 5.911552 23 C 7.498863 3.592511 1.357160 5.003717 5.062668 24 C 3.992930 7.677516 11.211997 5.285715 6.666158 25 C 7.110663 5.485185 6.796452 4.064596 2.101792 26 C 4.711790 8.757014 12.508272 6.655572 7.797467 27 C 4.998913 8.130794 11.189573 5.021028 6.755188 28 C 6.088226 10.041404 13.630923 7.588894 8.823048 29 C 6.315560 9.498993 12.426883 6.198813 7.913827 30 C 6.785480 10.382561 13.601319 7.398563 8.881558 31 C 8.209048 11.776058 14.872309 8.626370 10.120915 32 H 2.761771 2.359588 6.094786 3.318417 4.149621 33 H 3.299174 3.916683 7.481024 2.614740 2.075236 34 H 3.435939 2.344653 6.383970 3.369061 2.063010 35 H 4.418349 4.976316 6.956105 2.567383 5.246003 36 H 4.788803 3.917014 5.469310 3.136083 5.233641 37 H 3.820080 4.611056 7.086838 3.871894 5.978660 38 H 5.248851 4.654270 6.452931 0.974588 2.465427 39 H 6.509855 4.509541 4.500995 2.340950 3.894798 40 H 6.929218 2.568480 2.615023 5.856767 5.291349 41 H 8.376443 5.202141 2.606781 4.761498 5.507408 42 H 5.887508 3.525349 6.221236 4.900395 2.134407 43 H 2.451168 6.824649 11.138558 6.248609 6.731416 44 H 8.044369 6.490521 7.321633 4.666213 3.142007 45 H 4.437208 8.714926 12.723598 7.141711 8.037013 46 H 4.943103 7.533867 10.287475 4.101088 6.106179 47 H 6.779641 10.886934 14.612825 8.623494 9.725025 48 H 7.138900 9.986013 12.565335 6.353476 8.219642 6 7 8 9 10 6 N 0.000000 7 N 5.141803 0.000000 8 N 6.997024 2.254199 0.000000 9 N 7.632244 10.774022 12.734023 0.000000 10 C 3.274938 3.028735 4.545050 10.466224 0.000000 11 C 2.509040 4.505706 5.994234 10.087239 1.572385 12 C 3.613692 2.451318 3.621733 10.492907 1.553831 13 C 4.720338 3.509920 4.502063 11.926544 1.543865 14 C 3.049672 5.454895 7.101358 10.151971 2.575223 15 C 1.297542 4.931642 6.526834 8.890201 2.581285 16 C 5.559940 4.404809 4.804721 13.008099 2.587474 17 C 5.560390 3.801706 4.835779 12.353851 2.560503 18 C 1.383070 6.044205 7.785817 6.869289 4.490397 19 C 6.890472 5.341328 5.387297 14.313410 3.880209 20 C 6.892460 4.841340 5.411799 13.712198 3.858085 21 C 6.090428 2.206071 1.326325 12.329668 3.636525 22 C 2.316426 6.519366 7.963152 7.770056 4.853107 23 C 7.438045 5.494103 5.644892 14.606053 4.341268 24 C 2.466396 6.768158 8.638697 5.395439 5.611699 25 C 6.446302 1.323865 1.358050 11.796256 4.186213 26 C 3.754155 7.951016 9.705788 4.829066 6.899140 27 C 2.856968 6.583923 8.638037 4.831089 5.690350 28 C 4.894552 8.818138 10.638266 3.506592 8.008023 29 C 4.243311 7.603481 9.670606 3.507409 6.989561 30 C 5.097738 8.668796 10.628390 2.585042 8.054501 31 C 6.492787 9.803381 11.768049 1.156987 9.375203 32 H 3.327790 5.026926 6.164370 10.957381 2.149587 33 H 2.986255 2.742135 4.155962 9.513180 2.165414 34 H 4.090547 3.318821 3.925176 11.159458 2.198353 35 H 2.846827 5.366193 7.248890 9.399180 2.861476 36 H 4.091411 5.602149 7.083172 11.133149 2.793070 37 H 3.258955 6.449747 8.051636 10.163607 3.518107 38 H 3.836818 1.968618 4.097835 9.819887 1.956809 39 H 5.353712 3.637985 5.047164 11.684051 2.728927 40 H 7.612800 6.173860 5.944946 15.136119 4.740303 41 H 7.635015 5.410451 5.995306 14.137520 4.724144 42 H 6.439483 3.235000 2.151932 12.929419 4.035796 43 H 3.358789 7.372806 8.694449 7.734028 5.868186 44 H 7.152039 2.103930 2.153488 11.961519 5.026197 45 H 4.110667 8.355404 9.951940 5.626942 7.180685 46 H 2.489313 5.845022 7.987943 5.643484 4.920993 47 H 5.855481 9.764226 11.505523 3.491715 8.981150 48 H 4.871743 7.741931 9.873455 3.493320 7.318785 11 12 13 14 15 11 C 0.000000 12 C 2.562986 0.000000 13 C 2.542571 2.549979 0.000000 14 C 1.539137 3.931879 3.093655 0.000000 15 C 1.512405 2.930200 3.901369 2.502215 0.000000 16 C 3.175335 3.133158 1.395756 3.835428 4.512244 17 C 3.589805 3.659573 1.399075 3.656549 4.952574 18 C 3.694662 4.492647 5.963362 4.306826 2.230694 19 C 4.454445 4.437762 2.456158 4.851939 5.848329 20 C 4.763686 4.830826 2.446650 4.705476 6.202902 21 C 4.949644 2.544554 3.693200 6.184117 5.467417 22 C 3.929608 4.619525 6.232254 4.777537 2.449311 23 C 5.083745 5.114139 2.797511 5.189880 6.549537 24 C 4.966207 5.622791 7.115228 5.366699 3.597885 25 C 5.704460 3.501077 4.342081 6.658130 6.189973 26 C 6.192566 6.764324 8.407567 6.634014 4.742314 27 C 5.263661 5.882199 7.153615 5.436351 4.147199 28 C 7.390652 7.898568 9.524242 7.718016 5.993866 29 C 6.629006 7.155361 8.433486 6.712063 5.533919 30 C 7.585793 8.076775 9.543203 7.758950 6.332565 31 C 8.961588 9.400393 10.848176 9.067520 7.743110 32 H 1.091236 2.838407 2.644926 2.146111 2.103814 33 H 2.800886 1.090225 3.483208 4.165158 2.588965 34 H 2.790104 1.087600 2.843766 4.266933 3.151709 35 H 2.178733 4.221779 3.567864 1.089172 2.776701 36 H 2.179270 4.270759 2.724567 1.091398 3.455047 37 H 2.166094 4.721907 4.031745 1.091936 2.718421 38 H 3.240480 2.427846 2.772981 3.811268 3.778684 39 H 3.788568 3.894263 2.135541 3.682486 4.994494 40 H 5.161083 5.121467 3.429940 5.621928 6.481912 41 H 5.644239 5.733367 3.428630 5.410114 7.059074 42 H 5.137635 2.882874 3.981257 6.454712 5.651974 43 H 4.960317 5.494050 7.228410 5.813991 3.506605 44 H 6.556135 4.484170 5.149883 7.383136 7.028024 45 H 6.370680 6.935812 8.661525 6.928007 4.867584 46 H 4.627220 5.288279 6.323236 4.697441 3.752653 47 H 8.322982 8.797310 10.500851 8.683894 6.884675 48 H 7.094820 7.585098 8.690399 7.048211 6.164107 16 17 18 19 20 16 C 0.000000 17 C 2.368749 0.000000 18 C 6.684870 6.887247 0.000000 19 C 1.385132 2.784832 8.042116 0.000000 20 C 2.755873 1.393118 8.217811 2.425507 0.000000 21 C 3.857938 4.374300 6.861065 4.636278 5.080353 22 C 6.686591 7.345644 1.372824 8.034116 8.605855 23 C 2.362085 2.383200 8.695398 1.384601 1.383654 24 C 7.972803 7.887785 1.473956 9.324091 9.253278 25 C 5.023112 4.468752 7.295761 5.722747 5.227714 26 C 9.179980 9.244697 2.512977 10.543615 10.605496 27 C 8.197884 7.697584 2.493101 9.504136 9.069093 28 C 10.387159 10.256315 3.785143 11.745375 11.631655 29 C 9.527261 8.880925 3.773093 10.818557 10.244052 30 C 10.550884 10.100740 4.284262 11.878247 11.475130 31 C 11.901445 11.327575 5.712307 13.216248 12.694261 32 H 2.755244 3.866322 4.310729 3.982567 4.833708 33 H 4.160701 4.513965 3.666405 5.495667 5.774162 34 H 2.920894 4.137151 4.822626 4.197454 5.136726 35 H 4.571200 3.870235 4.149313 5.585942 5.012495 36 H 3.369090 3.039007 5.374379 4.148796 3.873001 37 H 4.546173 4.657893 4.299395 5.505201 5.597995 38 H 4.065430 2.944028 4.994442 5.127556 4.268785 39 H 3.351050 1.081231 6.702222 3.866028 2.141253 40 H 2.152878 3.866496 8.682100 1.081725 3.410200 41 H 3.838043 2.163893 8.988553 3.400501 1.082221 42 H 3.773504 4.842600 7.132713 4.477076 5.425318 43 H 7.598190 8.380234 2.217296 8.933509 9.626087 44 H 5.917426 5.040237 8.000115 6.520369 5.713123 45 H 9.289090 9.620062 2.742907 10.652330 10.953113 46 H 7.453292 6.752025 2.688427 8.716560 8.113176 47 H 11.309332 11.279617 4.655826 12.674989 12.652772 48 H 9.875438 8.974625 4.638481 11.115793 10.307954 21 22 23 24 25 21 C 0.000000 22 C 6.903286 0.000000 23 C 5.169385 8.876632 0.000000 24 C 7.859838 2.539931 9.868214 0.000000 25 C 2.101817 7.699517 5.784582 7.993674 0.000000 26 C 8.914131 3.025242 11.164373 1.405566 9.123422 27 C 8.023143 3.782932 9.859514 1.404602 7.800619 28 C 9.955893 4.409036 12.285611 2.429710 9.952978 29 C 9.164341 4.963516 11.108326 2.429977 8.751567 30 C 10.076034 5.222820 12.267812 2.810399 9.789609 31 C 11.303540 6.626518 13.548140 4.238455 10.867946 32 H 5.002081 4.211458 4.848967 5.696549 6.107974 33 H 3.197914 3.861473 6.152935 4.701064 3.874437 34 H 2.650437 4.638166 5.128869 6.091452 4.152773 35 H 6.466011 4.914063 5.738286 4.961057 6.610328 36 H 6.224996 5.796235 4.331524 6.435916 6.692656 37 H 7.057619 4.632639 5.943672 5.364051 7.667108 38 H 3.713694 5.721971 5.171092 5.698782 3.193909 39 H 4.741178 7.350556 3.363819 7.536597 4.390541 40 H 5.150189 8.523375 2.161049 10.026507 6.468910 41 H 5.857585 9.479445 2.144709 9.930325 5.691816 42 H 1.078931 6.970129 5.240676 8.245769 3.158381 43 H 7.631932 1.078178 9.840375 2.946733 8.496670 44 H 3.144739 8.516694 6.399319 8.557607 1.079303 45 H 9.069485 2.726645 11.389775 2.164872 9.505614 46 H 7.418255 4.057529 8.972465 2.149693 7.084531 47 H 10.809378 5.063242 13.266568 3.409692 10.868535 48 H 9.485194 5.903589 11.276188 3.410103 8.845098 26 27 28 29 30 26 C 0.000000 27 C 2.414730 0.000000 28 C 1.385586 2.789910 0.000000 29 C 2.789668 1.387243 2.427095 0.000000 30 C 2.415082 2.415216 1.404453 1.402786 0.000000 31 C 3.720596 3.721560 2.454657 2.454074 1.428056 32 H 6.809983 6.168958 8.083756 7.550228 8.415162 33 H 5.792790 5.008262 6.898666 6.252706 7.104069 34 H 7.123077 6.555956 8.346141 7.866903 8.682432 35 H 6.291482 4.774713 7.241684 5.965088 7.108182 36 H 7.718437 6.436546 8.789942 7.683845 8.781954 37 H 6.509638 5.585164 7.615391 6.838706 7.765924 38 H 7.032667 5.361251 7.898139 6.448136 7.649649 39 H 8.925769 7.167116 9.831489 8.260314 9.541568 40 H 11.184985 10.315558 12.434481 11.656074 12.658071 41 H 11.309215 9.617545 12.265226 10.718246 12.002803 42 H 9.230299 8.570037 10.350985 9.765557 10.601782 43 H 2.915694 4.322420 4.249749 5.320334 5.297198 44 H 9.686165 8.215626 10.405131 9.046333 10.116959 45 H 1.082605 3.403146 2.127780 3.872139 3.388253 46 H 3.393989 1.081475 3.871373 2.142052 3.395787 47 H 2.144529 3.872642 1.082736 3.408684 2.159441 48 H 3.872535 2.146344 3.408860 1.082868 2.157707 31 32 33 34 35 31 C 0.000000 32 H 9.816633 0.000000 33 H 8.422081 3.261392 0.000000 34 H 10.044122 2.641279 1.772086 0.000000 35 H 8.352143 3.059046 4.291703 4.782088 0.000000 36 H 10.066242 2.490227 4.736274 4.559630 1.773225 37 H 9.077382 2.465419 4.860928 4.902744 1.770996 38 H 8.820713 4.056271 2.613871 3.477681 3.517665 39 H 10.700603 4.331174 4.558942 4.597857 3.580495 40 H 14.022064 4.506374 6.171159 4.679075 6.451338 41 H 13.161716 5.809343 6.624591 6.132192 5.569430 42 H 11.874581 4.963425 3.583728 2.552299 6.892987 43 H 6.629798 5.140303 4.700851 5.415003 5.968084 44 H 11.099423 7.042710 4.768924 5.204017 7.216543 45 H 4.580478 6.832309 5.985887 7.133475 6.745744 46 H 4.593440 5.621599 4.527781 6.063277 3.932741 47 H 2.678361 8.952437 7.781213 9.178029 8.254534 48 H 2.677590 8.084274 6.742675 8.392827 6.184488 36 37 38 39 40 36 H 0.000000 37 H 1.768264 0.000000 38 H 4.028270 4.840860 0.000000 39 H 3.205056 4.740828 2.456366 0.000000 40 H 4.944964 6.144330 6.104185 4.947690 0.000000 41 H 4.541147 6.303387 4.810381 2.486280 4.298462 42 H 6.477505 7.228323 4.538393 5.388353 4.777609 43 H 6.825885 5.589638 6.715868 8.408150 9.353486 44 H 7.392023 8.423062 3.723750 4.799889 7.301186 45 H 8.012931 6.710848 7.547410 9.413078 11.204249 46 H 5.628650 4.994774 4.457254 6.161905 9.582406 47 H 9.765449 8.519674 8.924499 10.883038 13.324667 48 H 7.941057 7.258966 6.537621 8.247612 12.011804 41 42 43 44 45 41 H 0.000000 42 H 6.292284 0.000000 43 H 10.519527 7.626477 0.000000 44 H 5.997040 4.172192 9.314749 0.000000 45 H 11.727453 9.263673 2.254556 10.149932 0.000000 46 H 8.613004 8.031187 4.802325 7.473677 4.298453 47 H 13.308968 11.156214 4.693256 11.327986 2.447424 48 H 10.680274 10.175582 6.340000 9.022726 4.954986 46 47 48 46 H 0.000000 47 H 4.954105 0.000000 48 H 2.470002 4.304434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703492 0.0616320 0.0586358 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 3073.2060441918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= -0.000082 0.000102 0.000046 Rot= 1.000000 -0.000042 0.000011 0.000014 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= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3429 3246. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2160 1065. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82482695 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000019167 -0.000049730 0.000077067 2 9 0.000014768 -0.000000112 0.000023730 3 9 0.000131944 0.000020455 0.000024697 4 8 0.000003686 -0.000038096 0.000026790 5 7 0.000052518 -0.000091631 -0.000095927 6 7 -0.000051438 -0.000017191 -0.000010230 7 7 -0.000030527 -0.000026052 0.000030370 8 7 -0.000040128 -0.000029212 0.000019063 9 7 0.000029231 -0.000006890 -0.000062590 10 6 0.000021062 0.000094731 -0.000104722 11 6 0.000006601 -0.000065301 0.000038991 12 6 0.000001935 0.000017240 0.000057204 13 6 -0.000001510 -0.000025979 0.000094437 14 6 -0.000000620 0.000006107 -0.000017416 15 6 0.000022282 0.000041921 -0.000073005 16 6 -0.000033342 0.000011133 -0.000060320 17 6 -0.000047822 -0.000006760 -0.000045270 18 6 0.000000894 -0.000023484 0.000024874 19 6 0.000093794 0.000002951 0.000046382 20 6 0.000090882 0.000025924 0.000007086 21 6 -0.000037904 0.000113306 0.000021031 22 6 0.000005769 0.000021186 -0.000031574 23 6 -0.000220918 -0.000026881 -0.000053363 24 6 0.000005682 0.000002167 0.000020289 25 6 0.000017344 0.000024779 0.000048414 26 6 0.000002011 -0.000000092 0.000030040 27 6 0.000020568 0.000014119 -0.000067926 28 6 0.000045330 -0.000012796 0.000031904 29 6 -0.000031707 -0.000003018 -0.000019451 30 6 -0.000018256 -0.000008572 -0.000059730 31 6 -0.000043759 0.000019355 0.000121077 32 1 -0.000001150 0.000027915 -0.000020126 33 1 -0.000004909 -0.000016110 -0.000001612 34 1 -0.000009701 0.000004716 -0.000001097 35 1 0.000002059 0.000001275 -0.000005988 36 1 0.000009347 0.000001606 0.000006668 37 1 -0.000006243 0.000009319 0.000008105 38 1 -0.000003847 -0.000003894 -0.000002961 39 1 -0.000006184 0.000000082 0.000001860 40 1 -0.000009077 -0.000001840 0.000000506 41 1 -0.000013009 0.000000242 -0.000007985 42 1 0.000009511 -0.000002758 -0.000011252 43 1 -0.000006286 -0.000005776 -0.000000545 44 1 0.000001737 -0.000010763 0.000006006 45 1 0.000010407 0.000012971 -0.000017667 46 1 0.000007465 0.000000902 0.000007759 47 1 -0.000003777 -0.000002996 -0.000000744 48 1 -0.000003880 0.000001532 -0.000002848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220918 RMS 0.000041581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135605 RMS 0.000020249 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= -9.02D-07 DEPred=-9.32D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.31D-02 DXMaxT set to 3.72D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00224 0.00261 0.00304 0.00630 0.00741 Eigenvalues --- 0.00877 0.01056 0.01197 0.01449 0.01485 Eigenvalues --- 0.01611 0.01647 0.01699 0.01753 0.01922 Eigenvalues --- 0.02042 0.02052 0.02111 0.02118 0.02125 Eigenvalues --- 0.02142 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02192 0.02199 0.02228 0.02242 0.02280 Eigenvalues --- 0.02284 0.02298 0.02360 0.02471 0.02478 Eigenvalues --- 0.02717 0.02908 0.03664 0.04516 0.04788 Eigenvalues --- 0.04948 0.05343 0.05483 0.05561 0.05637 Eigenvalues --- 0.05879 0.06950 0.07819 0.09443 0.12872 Eigenvalues --- 0.14919 0.15930 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16015 0.16024 0.16050 0.16090 0.16946 Eigenvalues --- 0.17431 0.18648 0.19305 0.21949 0.22242 Eigenvalues --- 0.22592 0.23080 0.23358 0.23647 0.24015 Eigenvalues --- 0.24110 0.24417 0.24638 0.24946 0.24968 Eigenvalues --- 0.25000 0.25008 0.25061 0.25136 0.25539 Eigenvalues --- 0.26199 0.26964 0.27834 0.28562 0.29753 Eigenvalues --- 0.30703 0.31230 0.31952 0.32574 0.34568 Eigenvalues --- 0.34682 0.34752 0.34835 0.35010 0.35203 Eigenvalues --- 0.35299 0.35623 0.35624 0.35638 0.35730 Eigenvalues --- 0.35782 0.35795 0.35843 0.36088 0.36220 Eigenvalues --- 0.36293 0.38199 0.40945 0.41413 0.42052 Eigenvalues --- 0.42649 0.42870 0.43779 0.45037 0.45387 Eigenvalues --- 0.46428 0.46623 0.46970 0.47091 0.47415 Eigenvalues --- 0.47661 0.48052 0.48136 0.48719 0.50717 Eigenvalues --- 0.51641 0.52924 0.53781 0.54182 0.59819 Eigenvalues --- 0.61652 0.65277 1.30402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.28033531D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99963 0.44409 -0.22476 -0.15612 -0.05914 RFO-DIIS coefs: 0.02379 -0.00524 -0.02226 Iteration 1 RMS(Cart)= 0.00239377 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33008 0.00007 -0.00054 0.00046 -0.00007 3.33001 R2 3.25342 0.00000 -0.00010 0.00017 0.00007 3.25349 R3 2.57907 0.00003 -0.00021 0.00017 -0.00004 2.57902 R4 2.56466 -0.00014 0.00053 -0.00057 -0.00003 2.56463 R5 2.68178 -0.00003 0.00038 -0.00030 0.00008 2.68186 R6 1.84171 -0.00000 0.00007 -0.00004 0.00003 1.84174 R7 2.57249 -0.00005 0.00020 -0.00022 -0.00001 2.57248 R8 2.75872 -0.00000 0.00023 -0.00020 0.00003 2.75875 R9 2.54201 0.00009 -0.00035 0.00039 0.00003 2.54205 R10 2.45200 -0.00003 0.00021 -0.00021 0.00000 2.45200 R11 2.61362 0.00002 -0.00003 -0.00000 -0.00003 2.61360 R12 2.50174 0.00002 -0.00004 0.00007 0.00003 2.50177 R13 2.50639 -0.00004 0.00032 -0.00035 -0.00004 2.50636 R14 2.56634 -0.00000 -0.00001 -0.00005 -0.00005 2.56629 R15 2.18639 0.00005 -0.00000 -0.00001 -0.00001 2.18638 R16 2.97138 0.00004 -0.00015 0.00026 0.00011 2.97149 R17 2.93631 0.00002 -0.00004 0.00007 0.00003 2.93634 R18 2.91748 -0.00001 -0.00018 0.00029 0.00011 2.91759 R19 2.90855 -0.00001 -0.00004 0.00006 0.00002 2.90857 R20 2.85803 0.00000 0.00013 -0.00008 0.00005 2.85808 R21 2.06214 -0.00002 0.00003 -0.00005 -0.00002 2.06212 R22 2.06023 -0.00001 -0.00002 0.00002 0.00000 2.06023 R23 2.05527 -0.00000 0.00002 -0.00004 -0.00002 2.05525 R24 2.63760 -0.00004 0.00012 -0.00005 0.00007 2.63767 R25 2.64387 0.00004 -0.00015 0.00013 -0.00002 2.64384 R26 2.05824 0.00000 -0.00003 0.00001 -0.00002 2.05822 R27 2.06244 -0.00001 0.00004 -0.00006 -0.00002 2.06242 R28 2.06346 -0.00001 0.00001 -0.00002 -0.00002 2.06344 R29 2.61752 -0.00004 0.00005 -0.00010 -0.00006 2.61746 R30 2.63261 -0.00004 0.00015 -0.00013 0.00002 2.63263 R31 2.04323 -0.00000 0.00001 -0.00002 -0.00001 2.04323 R32 2.59426 -0.00002 0.00006 -0.00005 0.00000 2.59426 R33 2.78537 0.00002 -0.00002 0.00010 0.00008 2.78545 R34 2.61652 0.00005 -0.00009 0.00016 0.00007 2.61658 R35 2.04416 0.00001 -0.00001 0.00002 0.00001 2.04417 R36 2.61473 0.00004 -0.00015 0.00011 -0.00004 2.61469 R37 2.04510 0.00001 -0.00004 0.00005 0.00001 2.04511 R38 2.03888 -0.00002 0.00003 -0.00004 -0.00000 2.03888 R39 2.03746 -0.00000 0.00000 -0.00000 0.00000 2.03746 R40 2.65614 0.00003 0.00003 -0.00001 0.00002 2.65615 R41 2.65431 0.00005 -0.00005 0.00013 0.00008 2.65440 R42 2.03959 -0.00001 0.00005 -0.00006 -0.00000 2.03958 R43 2.61838 -0.00000 -0.00003 -0.00003 -0.00005 2.61833 R44 2.04583 -0.00002 0.00002 -0.00002 0.00000 2.04583 R45 2.62151 -0.00003 0.00005 -0.00009 -0.00004 2.62147 R46 2.04369 -0.00001 -0.00000 -0.00003 -0.00004 2.04366 R47 2.65403 0.00002 0.00001 0.00004 0.00005 2.65408 R48 2.04607 -0.00000 -0.00000 0.00001 0.00001 2.04609 R49 2.65088 0.00002 -0.00002 0.00002 -0.00000 2.65088 R50 2.04632 0.00000 -0.00001 0.00003 0.00003 2.04635 R51 2.69864 -0.00003 -0.00000 -0.00002 -0.00003 2.69861 A1 1.55921 -0.00002 0.00018 -0.00017 0.00001 1.55922 A2 1.88896 0.00000 -0.00029 0.00011 -0.00018 1.88878 A3 2.10528 0.00005 0.00029 -0.00011 0.00017 2.10545 A4 1.90580 -0.00003 -0.00002 0.00002 0.00000 1.90581 A5 2.27210 -0.00002 -0.00027 0.00009 -0.00018 2.27192 A6 1.96530 -0.00000 -0.00007 0.00009 0.00002 1.96532 A7 1.79796 0.00001 0.00030 -0.00032 -0.00001 1.79795 A8 1.79878 -0.00003 0.00034 -0.00031 0.00003 1.79881 A9 1.87113 -0.00002 0.00010 -0.00019 -0.00009 1.87103 A10 1.90188 0.00003 -0.00018 0.00007 -0.00011 1.90177 A11 1.92507 0.00001 -0.00020 0.00037 0.00017 1.92524 A12 1.92223 -0.00000 0.00041 -0.00036 0.00006 1.92228 A13 1.90853 0.00000 -0.00003 -0.00005 -0.00008 1.90845 A14 1.93399 -0.00002 -0.00009 0.00015 0.00006 1.93406 A15 1.94971 0.00000 0.00002 0.00003 0.00005 1.94975 A16 1.98250 0.00002 0.00026 -0.00026 0.00000 1.98250 A17 1.85358 -0.00002 0.00008 -0.00012 -0.00005 1.85353 A18 1.92271 -0.00002 0.00022 -0.00023 -0.00001 1.92271 A19 1.88747 0.00001 -0.00040 0.00042 0.00002 1.88749 A20 1.86206 0.00001 -0.00023 0.00022 -0.00001 1.86205 A21 1.96115 0.00002 -0.00002 0.00003 0.00001 1.96116 A22 1.88601 0.00001 -0.00002 0.00019 0.00017 1.88618 A23 1.87197 -0.00003 -0.00011 -0.00009 -0.00020 1.87177 A24 1.89711 -0.00002 0.00021 -0.00028 -0.00007 1.89704 A25 1.94501 -0.00000 -0.00002 0.00006 0.00005 1.94506 A26 1.90096 0.00001 -0.00005 0.00010 0.00005 1.90101 A27 2.15122 0.00000 -0.00034 0.00026 -0.00009 2.15114 A28 2.10923 0.00000 0.00019 -0.00013 0.00007 2.10930 A29 2.02269 -0.00000 0.00015 -0.00013 0.00002 2.02271 A30 1.93416 0.00001 0.00011 -0.00011 0.00000 1.93416 A31 1.93258 -0.00000 -0.00008 0.00008 -0.00001 1.93258 A32 1.91388 -0.00002 0.00005 -0.00011 -0.00006 1.91382 A33 1.89924 0.00000 -0.00007 0.00009 0.00003 1.89926 A34 1.89504 0.00001 -0.00002 0.00006 0.00004 1.89508 A35 1.88793 0.00001 -0.00000 -0.00001 -0.00001 1.88792 A36 1.97707 0.00000 -0.00001 0.00001 -0.00000 1.97707 A37 2.10085 0.00002 -0.00004 0.00019 0.00015 2.10100 A38 2.20459 -0.00003 0.00005 -0.00020 -0.00015 2.20443 A39 2.08510 -0.00002 -0.00002 0.00003 0.00001 2.08511 A40 2.03269 0.00000 0.00014 -0.00012 0.00002 2.03271 A41 2.16539 0.00001 -0.00011 0.00008 -0.00003 2.16536 A42 2.13603 0.00000 -0.00004 0.00005 0.00001 2.13604 A43 2.06462 0.00000 0.00020 -0.00021 -0.00001 2.06462 A44 2.08249 -0.00001 -0.00016 0.00016 0.00000 2.08250 A45 1.99653 0.00000 0.00002 -0.00003 -0.00000 1.99653 A46 2.08285 0.00001 0.00007 -0.00002 0.00006 2.08291 A47 2.20380 -0.00001 -0.00010 0.00005 -0.00005 2.20375 A48 2.04273 0.00001 -0.00012 0.00013 0.00001 2.04273 A49 2.11293 0.00000 0.00001 0.00005 0.00006 2.11298 A50 2.12753 -0.00001 0.00011 -0.00018 -0.00006 2.12747 A51 2.06374 0.00001 -0.00016 0.00014 -0.00002 2.06373 A52 2.11861 0.00001 -0.00007 0.00011 0.00004 2.11865 A53 2.10083 -0.00001 0.00023 -0.00025 -0.00002 2.10081 A54 1.92584 0.00003 -0.00018 0.00016 -0.00002 1.92582 A55 2.14724 -0.00002 0.00008 -0.00005 0.00003 2.14727 A56 2.21010 -0.00001 0.00010 -0.00011 -0.00001 2.21009 A57 1.92662 0.00002 -0.00014 0.00011 -0.00003 1.92658 A58 2.10234 -0.00002 0.00006 -0.00002 0.00004 2.10238 A59 2.25422 -0.00000 0.00008 -0.00009 -0.00001 2.25421 A60 2.06538 0.00002 -0.00018 0.00016 -0.00003 2.06535 A61 2.08202 0.00001 -0.00011 0.00012 0.00001 2.08203 A62 2.13578 -0.00003 0.00029 -0.00027 0.00002 2.13580 A63 2.12112 -0.00001 -0.00004 -0.00003 -0.00007 2.12105 A64 2.09433 -0.00000 0.00009 -0.00006 0.00003 2.09437 A65 2.06773 0.00001 -0.00005 0.00009 0.00003 2.06777 A66 1.99637 0.00003 -0.00045 0.00045 -0.00000 1.99637 A67 2.12710 -0.00002 0.00023 -0.00027 -0.00004 2.12706 A68 2.15971 -0.00001 0.00021 -0.00017 0.00004 2.15975 A69 2.11242 -0.00000 0.00002 -0.00003 -0.00001 2.11241 A70 2.10099 0.00001 0.00000 0.00004 0.00004 2.10103 A71 2.06975 -0.00001 -0.00002 -0.00000 -0.00003 2.06973 A72 2.11194 -0.00000 0.00005 -0.00008 -0.00003 2.11191 A73 2.07912 -0.00000 0.00011 -0.00012 -0.00001 2.07911 A74 2.09212 0.00000 -0.00016 0.00020 0.00004 2.09216 A75 2.09270 -0.00002 0.00003 -0.00005 -0.00002 2.09268 A76 2.09694 0.00001 -0.00006 0.00007 0.00001 2.09695 A77 2.09353 0.00001 0.00003 -0.00002 0.00001 2.09355 A78 2.09292 -0.00001 -0.00001 -0.00000 -0.00001 2.09290 A79 2.09730 0.00000 -0.00005 0.00004 -0.00001 2.09729 A80 2.09297 0.00001 0.00006 -0.00004 0.00002 2.09300 A81 2.08865 0.00003 -0.00003 0.00008 0.00005 2.08869 A82 2.09666 -0.00004 0.00004 -0.00011 -0.00007 2.09660 A83 2.09788 0.00000 -0.00001 0.00003 0.00002 2.09789 A84 3.14033 0.00008 0.00017 0.00198 0.00215 3.14247 A85 3.14023 0.00006 0.00031 0.00099 0.00130 3.14152 D1 0.00855 0.00002 0.00034 0.00002 0.00036 0.00892 D2 3.11313 0.00001 0.00013 -0.00003 0.00010 3.11323 D3 -0.00548 -0.00002 -0.00015 -0.00019 -0.00033 -0.00582 D4 3.13220 -0.00000 0.00002 0.00009 0.00010 3.13230 D5 -2.77434 -0.00001 -0.00325 0.00079 -0.00246 -2.77680 D6 -0.69430 -0.00000 -0.00281 0.00030 -0.00251 -0.69681 D7 1.43237 -0.00000 -0.00316 0.00076 -0.00240 1.42997 D8 3.14042 0.00001 0.00095 0.00002 0.00097 3.14139 D9 -0.00331 0.00001 0.00048 -0.00058 -0.00011 -0.00341 D10 -1.00796 -0.00000 0.00169 -0.00048 0.00121 -1.00675 D11 1.08501 -0.00000 0.00193 -0.00068 0.00124 1.08625 D12 3.13195 -0.00000 0.00180 -0.00052 0.00128 3.13324 D13 2.13627 0.00001 0.00228 0.00027 0.00254 2.13882 D14 -2.05395 0.00001 0.00251 0.00006 0.00257 -2.05137 D15 -0.00700 0.00001 0.00238 0.00023 0.00261 -0.00439 D16 -0.00052 0.00001 -0.00041 0.00072 0.00031 -0.00021 D17 -3.13687 -0.00000 -0.00043 0.00039 -0.00004 -3.13691 D18 3.13866 -0.00000 -0.00094 0.00004 -0.00090 3.13776 D19 0.00231 -0.00001 -0.00096 -0.00029 -0.00125 0.00107 D20 -0.00911 -0.00001 -0.00044 0.00016 -0.00028 -0.00939 D21 -3.11107 -0.00000 -0.00021 0.00020 -0.00001 -3.11108 D22 0.00484 0.00000 0.00033 -0.00031 0.00002 0.00486 D23 -3.13425 0.00000 0.00008 -0.00009 -0.00002 -3.13426 D24 0.00618 -0.00002 -0.00041 0.00028 -0.00013 0.00605 D25 -3.13894 0.00000 -0.00006 0.00027 0.00020 -3.13874 D26 0.00401 -0.00002 0.00015 -0.00051 -0.00036 0.00365 D27 3.14013 -0.00001 0.00017 -0.00017 -0.00000 3.14013 D28 -0.00652 0.00002 0.00018 0.00014 0.00031 -0.00621 D29 3.13868 -0.00000 -0.00018 0.00015 -0.00003 3.13864 D30 -0.91985 0.00001 -0.00109 0.00015 -0.00094 -0.92079 D31 1.26807 -0.00000 -0.00057 -0.00034 -0.00091 1.26716 D32 -2.97398 0.00001 -0.00067 -0.00029 -0.00096 -2.97494 D33 -2.98676 -0.00002 -0.00116 0.00038 -0.00078 -2.98754 D34 -0.79883 -0.00003 -0.00064 -0.00011 -0.00075 -0.79958 D35 1.24230 -0.00002 -0.00073 -0.00007 -0.00080 1.24150 D36 1.16726 0.00001 -0.00129 0.00045 -0.00084 1.16642 D37 -2.92801 -0.00000 -0.00077 -0.00004 -0.00081 -2.92882 D38 -0.88687 0.00001 -0.00086 0.00000 -0.00086 -0.88773 D39 1.14087 0.00003 0.00044 0.00043 0.00087 1.14175 D40 -0.94564 0.00000 0.00034 0.00036 0.00071 -0.94494 D41 -3.04074 0.00001 0.00028 0.00038 0.00066 -3.04007 D42 -3.09440 0.00002 0.00069 0.00004 0.00073 -3.09367 D43 1.10227 0.00000 0.00059 -0.00003 0.00056 1.10283 D44 -0.99282 0.00001 0.00053 -0.00001 0.00051 -0.99231 D45 -0.98038 0.00001 0.00087 -0.00017 0.00070 -0.97968 D46 -3.06689 -0.00001 0.00077 -0.00024 0.00053 -3.06636 D47 1.12120 -0.00001 0.00070 -0.00022 0.00049 1.12169 D48 -3.10394 -0.00001 0.00057 -0.00014 0.00043 -3.10350 D49 0.04776 -0.00001 0.00050 -0.00008 0.00041 0.04817 D50 1.12571 0.00000 0.00059 -0.00009 0.00050 1.12621 D51 -2.00578 0.00000 0.00052 -0.00004 0.00048 -2.00530 D52 -0.99638 0.00002 0.00015 0.00029 0.00044 -0.99593 D53 2.15532 0.00002 0.00008 0.00035 0.00042 2.15575 D54 1.12892 0.00001 0.00058 -0.00012 0.00046 1.12938 D55 -0.98042 0.00000 0.00064 -0.00021 0.00043 -0.97999 D56 -3.06245 0.00001 0.00066 -0.00018 0.00048 -3.06196 D57 -1.09169 -0.00000 0.00005 0.00038 0.00043 -1.09126 D58 3.08215 -0.00001 0.00011 0.00029 0.00040 3.08255 D59 1.00013 0.00000 0.00013 0.00032 0.00045 1.00058 D60 -3.12060 -0.00000 0.00044 0.00000 0.00044 -3.12016 D61 1.05325 -0.00001 0.00050 -0.00009 0.00041 1.05366 D62 -1.02878 -0.00000 0.00052 -0.00006 0.00046 -1.02832 D63 1.92074 0.00001 -0.00062 0.00019 -0.00043 1.92031 D64 -1.26306 -0.00000 -0.00086 0.00014 -0.00072 -1.26378 D65 -2.16019 0.00000 -0.00022 -0.00016 -0.00037 -2.16056 D66 0.93920 -0.00001 -0.00045 -0.00021 -0.00066 0.93854 D67 -0.11544 0.00001 -0.00070 0.00034 -0.00036 -0.11580 D68 2.98395 -0.00000 -0.00094 0.00029 -0.00065 2.98330 D69 0.00711 0.00000 -0.00013 0.00008 -0.00005 0.00706 D70 -3.13516 0.00000 -0.00016 0.00016 0.00001 -3.13516 D71 3.13906 0.00000 -0.00006 0.00003 -0.00003 3.13903 D72 -0.00321 0.00000 -0.00009 0.00011 0.00002 -0.00319 D73 3.13513 0.00000 0.00009 -0.00011 -0.00002 3.13511 D74 0.00274 0.00000 0.00011 -0.00015 -0.00004 0.00270 D75 0.00293 0.00000 0.00003 -0.00006 -0.00003 0.00290 D76 -3.12946 0.00000 0.00004 -0.00010 -0.00006 -3.12952 D77 -3.14068 -0.00000 0.00005 -0.00002 0.00003 -3.14065 D78 0.00139 -0.00000 0.00000 0.00004 0.00004 0.00143 D79 0.00157 -0.00000 0.00008 -0.00010 -0.00002 0.00155 D80 -3.13954 -0.00000 0.00003 -0.00004 -0.00001 -3.13956 D81 -0.00109 -0.00000 0.00003 0.00000 0.00004 -0.00105 D82 -3.14030 0.00000 -0.00003 0.00004 0.00001 -3.14028 D83 3.13121 -0.00000 0.00002 0.00004 0.00006 3.13127 D84 -0.00800 0.00000 -0.00004 0.00008 0.00004 -0.00796 D85 0.00175 0.00001 -0.00006 0.00032 0.00026 0.00200 D86 -3.13550 -0.00000 -0.00024 0.00002 -0.00023 -3.13573 D87 3.14063 0.00001 0.00021 0.00008 0.00029 3.14093 D88 0.00339 -0.00000 0.00003 -0.00022 -0.00019 0.00320 D89 -3.03278 -0.00002 -0.00136 -0.00092 -0.00228 -3.03506 D90 0.11006 -0.00002 -0.00127 -0.00101 -0.00228 0.10778 D91 0.11164 -0.00001 -0.00164 -0.00068 -0.00232 0.10932 D92 -3.02871 -0.00002 -0.00155 -0.00076 -0.00232 -3.03103 D93 -3.14135 -0.00000 0.00010 -0.00010 -0.00000 -3.14135 D94 0.00052 0.00000 -0.00001 0.00003 0.00002 0.00054 D95 -0.00024 -0.00000 0.00015 -0.00016 -0.00001 -0.00025 D96 -3.14156 -0.00000 0.00004 -0.00002 0.00001 -3.14155 D97 3.14114 0.00000 -0.00016 0.00015 -0.00001 3.14113 D98 -0.00073 0.00000 -0.00004 0.00001 -0.00003 -0.00076 D99 -0.00281 0.00000 -0.00009 0.00011 0.00002 -0.00280 D100 3.13850 -0.00000 0.00002 -0.00003 -0.00001 3.13849 D101 -3.13597 -0.00000 -0.00002 -0.00009 -0.00011 -3.13608 D102 0.01258 -0.00000 -0.00011 -0.00011 -0.00022 0.01236 D103 0.00440 -0.00000 -0.00010 -0.00001 -0.00011 0.00429 D104 -3.13024 -0.00000 -0.00020 -0.00002 -0.00022 -3.13046 D105 3.13699 0.00000 0.00002 0.00007 0.00008 3.13707 D106 -0.00319 0.00000 0.00002 0.00002 0.00004 -0.00315 D107 -0.00339 0.00000 0.00010 -0.00002 0.00008 -0.00331 D108 3.13961 0.00000 0.00011 -0.00006 0.00004 3.13965 D109 -0.00248 0.00000 0.00005 0.00005 0.00010 -0.00238 D110 -3.14038 -0.00000 -0.00003 0.00001 -0.00003 -3.14041 D111 3.13227 0.00000 0.00014 0.00007 0.00021 3.13248 D112 -0.00562 0.00000 0.00006 0.00002 0.00008 -0.00554 D113 0.00049 -0.00000 -0.00005 0.00000 -0.00004 0.00044 D114 -3.13993 0.00000 -0.00002 0.00002 -0.00001 -3.13993 D115 3.14066 -0.00000 -0.00005 0.00005 -0.00000 3.14066 D116 0.00024 0.00000 -0.00003 0.00006 0.00003 0.00028 D117 -0.00052 -0.00000 0.00001 -0.00007 -0.00006 -0.00057 D118 -3.14158 -0.00000 -0.00005 -0.00007 -0.00012 3.14148 D119 3.13739 0.00000 0.00009 -0.00002 0.00007 3.13746 D120 -0.00367 -0.00000 0.00003 -0.00002 0.00000 -0.00367 D121 0.00150 0.00000 -0.00001 0.00004 0.00003 0.00153 D122 -3.14062 0.00000 0.00005 0.00004 0.00010 -3.14052 D123 -3.14126 0.00000 -0.00003 0.00003 -0.00001 -3.14127 D124 -0.00020 0.00000 0.00003 0.00003 0.00006 -0.00014 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013065 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-5.070045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749964 -1.697749 2.556958 2 9 0 -3.578837 -1.141481 1.753516 3 9 0 -7.061539 -1.207893 -1.390092 4 8 0 -0.921122 0.295921 -1.308203 5 7 0 -2.141123 2.083020 0.702261 6 7 0 1.561894 -1.011981 0.218901 7 7 0 -1.828104 2.806003 -0.407894 8 7 0 -3.453040 3.839167 0.764079 9 7 0 8.714828 0.917399 -1.613824 10 6 0 -1.589088 -0.202688 -0.159601 11 6 0 -0.887924 -1.553274 0.236464 12 6 0 -1.450681 0.830059 0.993098 13 6 0 -3.075336 -0.472453 -0.478954 14 6 0 -0.811095 -2.525516 -0.954259 15 6 0 0.483318 -1.367061 0.846764 16 6 0 -3.992074 -0.926182 0.470765 17 6 0 -3.578146 -0.280026 -1.770282 18 6 0 2.668395 -0.965533 1.047357 19 6 0 -5.326679 -1.180558 0.201261 20 6 0 -4.911220 -0.520726 -2.095523 21 6 0 -3.111277 2.717816 1.384448 22 6 0 2.413878 -1.305449 2.352856 23 6 0 -5.758494 -0.967172 -1.096898 24 6 0 3.973338 -0.569345 0.488045 25 6 0 -2.644355 3.845153 -0.326892 26 6 0 5.149909 -0.627760 1.254796 27 6 0 4.060894 -0.119265 -0.839657 28 6 0 6.370240 -0.246655 0.720639 29 6 0 5.277304 0.263813 -1.385535 30 6 0 6.443116 0.203731 -0.607669 31 6 0 7.698335 0.597829 -1.163022 32 1 0 -1.514386 -2.007270 1.006015 33 1 0 -0.393237 1.052374 1.137943 34 1 0 -1.860674 0.444496 1.923743 35 1 0 -0.175909 -2.123123 -1.742225 36 1 0 -1.804885 -2.713123 -1.364518 37 1 0 -0.393664 -3.478809 -0.623669 38 1 0 -1.097675 1.252260 -1.372229 39 1 0 -2.898599 0.060026 -2.539460 40 1 0 -5.995875 -1.529820 0.976071 41 1 0 -5.282797 -0.367551 -3.100353 42 1 0 -3.525601 2.340160 2.306293 43 1 0 3.091384 -1.344629 3.190663 44 1 0 -2.650591 4.624495 -1.073536 45 1 0 5.119599 -0.979647 2.278170 46 1 0 3.162417 -0.071848 -1.439689 47 1 0 7.267869 -0.298480 1.323889 48 1 0 5.328946 0.610160 -2.410235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437733 0.000000 3 F 8.765772 4.692110 0.000000 4 O 4.659047 4.301592 6.322412 0.000000 5 N 5.108082 3.683689 6.278419 2.953657 0.000000 6 N 2.568271 5.366463 8.774442 3.194999 4.850258 7 N 5.976668 4.829015 6.668202 2.816680 1.361297 8 N 7.178934 5.079534 6.567689 4.822816 2.192944 9 N 9.363411 12.911707 15.920449 9.660806 11.161299 10 C 3.884079 2.915554 5.698444 1.419181 2.504398 11 C 2.843984 3.116413 6.393630 2.409693 3.874288 12 C 3.698420 2.999042 6.427641 2.421100 1.459866 13 C 5.034982 2.384331 4.154619 2.432836 2.966221 14 C 3.930744 4.111933 6.402666 2.845679 5.074607 15 C 1.762163 4.168236 7.871070 3.062979 4.337237 16 C 5.237791 1.364760 3.600523 3.753533 3.540467 17 C 6.282316 3.627569 3.624846 2.757718 3.709783 18 C 2.548610 6.289478 10.033520 4.474881 5.704755 19 C 6.537766 2.337942 2.354335 4.885427 4.587996 20 C 7.421588 4.120156 2.365102 4.148212 4.720225 21 C 5.981737 3.904996 6.222044 4.232343 1.345193 22 C 1.721675 6.024843 10.188362 5.204802 5.912210 23 C 7.499629 3.592513 1.357143 5.004020 5.062215 24 C 3.992973 7.678809 11.211764 5.284972 6.668400 25 C 7.110679 5.483418 6.795232 4.065655 2.101787 26 C 4.711689 8.758062 12.508056 6.654289 7.798254 27 C 4.999086 8.132340 11.189129 5.021194 6.759628 28 C 6.088123 10.042494 13.630549 7.587789 8.824456 29 C 6.315677 9.500512 12.426302 6.198991 7.918425 30 C 6.785459 10.383849 13.600756 7.398057 8.884638 31 C 8.209007 11.777352 14.871654 8.625965 10.124229 32 H 2.761975 2.360150 6.095182 3.318471 4.149161 33 H 3.299044 3.916629 7.481044 2.614290 2.075368 34 H 3.435929 2.344437 6.384426 3.369022 2.062869 35 H 4.418275 4.976318 6.955109 2.568169 5.246829 36 H 4.789177 3.916516 5.467978 3.136647 5.233318 37 H 3.820529 4.610795 7.085551 3.872387 5.978765 38 H 5.249270 4.653648 6.451383 0.974605 2.466262 39 H 6.509629 4.509544 4.500971 2.341379 3.895514 40 H 6.930638 2.568520 2.614959 5.856992 5.290245 41 H 8.376683 5.202162 2.606739 4.761954 5.507748 42 H 5.886256 3.525652 6.225335 4.901715 2.134437 43 H 2.451229 6.826310 11.139294 6.247512 6.732017 44 H 8.044565 6.488477 7.319387 4.667193 3.141991 45 H 4.437015 8.715747 12.723537 7.139990 8.036262 46 H 4.943346 7.535594 10.286998 4.102174 6.112196 47 H 6.779490 10.887895 14.612483 8.622110 9.725589 48 H 7.139084 9.987676 12.564638 6.354256 8.225501 6 7 8 9 10 6 N 0.000000 7 N 5.144119 0.000000 8 N 6.998601 2.254189 0.000000 9 N 7.631898 10.778428 12.737667 0.000000 10 C 3.275196 3.028365 4.545777 10.466138 0.000000 11 C 2.508966 4.505822 5.994716 10.086657 1.572445 12 C 3.614983 2.451445 3.621688 10.494820 1.553846 13 C 4.720381 3.508406 4.503095 11.925921 1.543921 14 C 3.049290 5.455082 7.102236 10.150464 2.575322 15 C 1.297542 4.932676 6.527370 8.889938 2.581357 16 C 5.560338 4.402728 4.804700 13.008062 2.587498 17 C 5.559912 3.800306 4.838015 12.352147 2.560591 18 C 1.383056 6.046548 7.787000 6.869255 4.490529 19 C 6.890657 5.338892 5.387479 14.312927 3.880211 20 C 6.891958 4.839506 5.414082 13.710194 3.858173 21 C 6.091667 2.206082 1.326306 12.332392 3.637374 22 C 2.316412 6.520751 7.963166 7.770301 4.853068 23 C 7.437836 5.491771 5.646172 14.604653 4.341302 24 C 2.466461 6.771441 8.640733 5.395368 5.611993 25 C 6.448423 1.323880 1.358023 11.800804 4.186476 26 C 3.754273 7.952857 9.705925 4.829611 6.898934 27 C 2.857007 6.589681 8.642937 4.830436 5.691373 28 C 4.894657 8.820723 10.639204 3.507396 8.007975 29 C 4.243364 7.609555 9.675893 3.506546 6.990556 30 C 5.097794 8.673223 10.631650 2.585024 8.054951 31 C 6.492852 9.808124 11.771710 1.156981 9.375709 32 H 3.327708 5.026445 6.164231 10.956919 2.149595 33 H 2.988099 2.742930 4.155524 9.515634 2.165378 34 H 4.091673 3.318781 3.924823 11.161509 2.198393 35 H 2.846157 5.367166 7.250521 9.397153 2.861790 36 H 4.091002 5.601466 7.083774 11.131362 2.792970 37 H 3.258737 6.450041 8.052229 10.162267 3.518148 38 H 3.838201 1.969158 4.099225 9.821188 1.956738 39 H 5.352920 3.637296 5.050018 11.681763 2.729022 40 H 7.613233 6.171307 5.944491 15.136090 4.740338 41 H 7.634300 5.408853 5.998194 14.134864 4.724266 42 H 6.440238 3.235014 2.151908 12.931345 4.036929 43 H 3.358774 7.374193 8.694224 7.734532 5.868145 44 H 7.154389 2.103919 2.153484 11.966922 5.026306 45 H 4.110828 8.355637 9.950055 5.627795 7.180034 46 H 2.489266 5.852514 7.994805 5.642536 4.922656 47 H 5.855616 9.765941 11.505277 3.493166 8.980846 48 H 4.871795 7.749481 9.880589 3.491829 7.320196 11 12 13 14 15 11 C 0.000000 12 C 2.563097 0.000000 13 C 2.542591 2.550094 0.000000 14 C 1.539149 3.932067 3.093181 0.000000 15 C 1.512431 2.930717 3.901522 2.502240 0.000000 16 C 3.175514 3.133032 1.395795 3.834995 4.512748 17 C 3.589636 3.659873 1.399062 3.655775 4.952380 18 C 3.694644 4.493761 5.963490 4.306607 2.230700 19 C 4.454514 4.437673 2.456145 4.851251 5.848720 20 C 4.763531 4.831100 2.446649 4.704539 6.202772 21 C 4.950088 2.544476 3.694777 6.184894 5.467763 22 C 3.929686 4.619973 6.232537 4.777659 2.449321 23 C 5.083682 5.114233 2.797487 5.188982 6.549653 24 C 4.966214 5.624357 7.115356 5.366344 3.597953 25 C 5.704860 3.501146 4.341726 6.658817 6.190878 26 C 6.192658 6.764726 8.407418 6.634378 4.742376 27 C 5.263574 5.885377 7.154064 5.435021 4.147295 28 C 7.390712 7.899390 9.524123 7.718165 5.993919 29 C 6.628931 7.158513 8.433894 6.710809 5.534004 30 C 7.585761 8.078785 9.543308 7.758382 6.332610 31 C 8.961566 9.402515 10.848293 9.066933 7.743158 32 H 1.091226 2.838073 2.645253 2.146129 2.103818 33 H 2.801211 1.090226 3.483262 4.165719 2.589749 34 H 2.790025 1.087590 2.844144 4.266789 3.152130 35 H 2.178739 4.222359 3.567526 1.089161 2.776522 36 H 2.179269 4.270592 2.723761 1.091388 3.455072 37 H 2.166057 4.722029 4.031189 1.091927 2.718593 38 H 3.240819 2.428505 2.771952 3.811616 3.779459 39 H 3.788312 3.894661 2.135522 3.681788 4.994042 40 H 5.161272 5.121338 3.429966 5.621345 6.482527 41 H 5.644041 5.733736 3.428647 5.409127 7.058813 42 H 5.138128 2.882738 3.983859 6.455583 5.652004 43 H 4.960415 5.494444 7.228778 5.814140 3.506619 44 H 6.556517 4.484251 5.149059 7.383808 7.029059 45 H 6.370867 6.935058 8.661175 6.929029 4.867660 46 H 4.627026 5.292689 6.324006 4.695202 3.752734 47 H 8.323098 8.797507 10.500591 8.684429 6.884739 48 H 7.094712 7.589096 8.691022 7.046449 6.164215 16 17 18 19 20 16 C 0.000000 17 C 2.368786 0.000000 18 C 6.685497 6.886820 0.000000 19 C 1.385102 2.784835 8.042594 0.000000 20 C 2.755913 1.393127 8.217428 2.425531 0.000000 21 C 3.858671 4.376910 6.861873 4.637376 5.083123 22 C 6.687477 7.345483 1.372826 8.034997 8.605866 23 C 2.362093 2.383177 8.695418 1.384636 1.383632 24 C 7.973420 7.887247 1.473998 9.324491 9.252705 25 C 5.021776 4.469053 7.297710 5.721152 5.227583 26 C 9.180394 9.243970 2.512973 10.543928 10.604830 27 C 8.198696 7.697197 2.493199 9.504545 9.068472 28 C 10.387577 10.255545 3.785127 11.745631 11.630874 29 C 9.528027 8.880472 3.773150 10.818899 10.243320 30 C 10.551441 10.100068 4.284250 11.878497 11.474297 31 C 11.901998 11.326890 5.712283 13.216464 12.693369 32 H 2.755755 3.866563 4.310752 3.983046 4.834029 33 H 4.160702 4.514057 3.667935 5.495653 5.774263 34 H 2.921091 4.137688 4.823765 4.197730 5.137313 35 H 4.570898 3.869498 4.148717 5.585337 5.011553 36 H 3.368266 3.037937 5.374146 4.147704 3.871730 37 H 4.545574 4.657023 4.299429 5.504280 5.596867 38 H 4.064453 2.942632 4.995627 5.126299 4.267289 39 H 3.351082 1.081228 6.701377 3.866028 2.141261 40 H 2.152889 3.866504 8.682919 1.081729 3.410197 41 H 3.838088 2.163928 8.987911 3.400524 1.082227 42 H 3.775679 4.846297 7.132890 4.480011 5.429603 43 H 7.599232 8.380155 2.217295 8.934608 9.626227 44 H 5.915611 5.039855 8.002388 6.518067 5.712110 45 H 9.289358 9.619263 2.742900 10.652635 10.952494 46 H 7.454291 6.751875 2.688518 8.717035 8.112658 47 H 11.309648 11.278753 4.655812 12.675211 12.651955 48 H 9.876332 8.974311 4.638564 11.116156 10.307228 21 22 23 24 25 21 C 0.000000 22 C 6.903029 0.000000 23 C 5.171458 8.877100 0.000000 24 C 7.861344 2.539938 9.868073 0.000000 25 C 2.101806 7.700355 5.783532 7.996610 0.000000 26 C 8.913859 3.025040 11.164181 1.405575 9.124650 27 C 8.027185 3.783098 9.859284 1.404646 7.806400 28 C 9.956299 4.408852 12.285307 2.429685 9.955055 29 C 9.168600 4.963603 11.107991 2.429976 8.757819 30 C 10.078470 5.222747 12.267422 2.810345 9.793921 31 C 11.306267 6.626414 13.547688 4.238387 10.872693 32 H 5.001970 4.211626 4.849382 5.696581 6.107726 33 H 3.197218 3.862026 6.152972 4.703118 3.874646 34 H 2.650062 4.638777 5.129335 6.093013 4.152587 35 H 6.467392 4.913785 5.737414 4.960300 6.611861 36 H 6.225638 5.796411 4.330241 6.435498 6.692709 37 H 7.058052 4.633086 5.942530 5.363915 7.667730 38 H 3.715065 5.722687 5.169615 5.700354 3.195002 39 H 4.744063 7.349945 3.363796 7.535609 4.391729 40 H 5.150736 8.524660 2.161048 10.027257 6.466895 41 H 5.860754 9.479238 2.144683 9.929419 5.692130 42 H 1.078929 6.969222 5.244613 8.246535 3.158364 43 H 7.631440 1.078179 9.841036 2.946702 8.497395 44 H 3.144732 8.517819 6.397370 8.561013 1.079301 45 H 9.067375 2.726289 11.389651 2.164905 9.504947 46 H 7.424096 4.057768 8.972277 2.149711 7.092235 47 H 10.808717 5.063001 13.266253 3.409683 10.869542 48 H 9.491006 5.903746 11.275822 3.410122 8.853192 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.385559 2.789952 0.000000 29 C 2.789710 1.387222 2.427150 0.000000 30 C 2.415064 2.415187 1.404478 1.402784 0.000000 31 C 3.720536 3.721528 2.454622 2.454073 1.428043 32 H 6.810123 6.168858 8.083844 7.550124 8.415125 33 H 5.793356 5.012277 6.899728 6.256581 7.106551 34 H 7.123588 6.558900 8.347042 7.869860 8.684408 35 H 6.291470 4.772900 7.241471 5.963407 7.107247 36 H 7.718725 6.435133 8.789995 7.682447 8.781251 37 H 6.510631 5.583571 7.616061 6.837217 7.765495 38 H 7.033352 5.364284 7.899152 6.451168 7.651633 39 H 8.924568 7.166311 9.830243 8.259446 9.540445 40 H 11.185701 10.316255 12.435134 11.656709 12.658669 41 H 11.308245 9.616494 12.264089 10.717040 12.001536 42 H 9.229230 8.573254 10.350536 9.768928 10.603340 43 H 2.915306 4.322609 4.249408 5.320425 5.297061 44 H 9.687885 8.222042 10.407812 9.053419 10.122039 45 H 1.082607 3.403228 2.127742 3.872183 3.388237 46 H 3.394027 1.081457 3.871396 2.142043 3.395760 47 H 2.144516 3.872692 1.082744 3.408739 2.159479 48 H 3.872590 2.146330 3.408929 1.082882 2.157731 31 32 33 34 35 31 C 0.000000 32 H 9.816593 0.000000 33 H 8.424642 3.261258 0.000000 34 H 10.046208 2.640700 1.772109 0.000000 35 H 8.351215 3.059046 4.292596 4.782303 0.000000 36 H 10.065496 2.490391 4.736458 4.559203 1.773224 37 H 9.076912 2.465221 4.861573 4.902423 1.771008 38 H 8.822803 4.056381 2.614794 3.478229 3.518488 39 H 10.699478 4.331299 4.559044 4.598401 3.579771 40 H 14.022625 4.506950 6.171181 4.679304 6.450825 41 H 13.160358 5.809635 6.624737 6.132854 5.568379 42 H 11.876389 4.963452 3.582616 2.551836 6.894333 43 H 6.629610 5.140515 4.701263 5.415620 5.967801 44 H 11.105058 7.042428 4.769311 5.203848 7.218140 45 H 4.580406 6.832580 5.985031 7.132883 6.746371 46 H 4.593427 5.621371 4.533292 6.067185 3.929844 47 H 2.678321 8.952597 7.781512 9.178351 8.254708 48 H 2.677629 8.084114 6.747481 8.396514 6.182274 36 37 38 39 40 36 H 0.000000 37 H 1.768241 0.000000 38 H 4.027961 4.841382 0.000000 39 H 3.204224 4.740074 2.455031 0.000000 40 H 4.943982 6.143492 6.103019 4.947696 0.000000 41 H 4.539901 6.302183 4.808893 2.486328 4.298440 42 H 6.478533 7.228700 4.539810 5.391982 4.780009 43 H 6.826119 5.590117 6.716549 8.407572 9.355051 44 H 7.391923 8.423754 3.724612 4.800502 7.298452 45 H 8.013900 6.712864 7.547273 9.411800 11.204995 46 H 5.626373 4.991891 4.461636 6.161395 9.583104 47 H 9.765905 8.520948 8.925031 10.881684 13.325316 48 H 7.939098 7.256704 6.541499 8.246929 12.012416 41 42 43 44 45 41 H 0.000000 42 H 6.296925 0.000000 43 H 10.519434 7.625239 0.000000 44 H 5.996418 4.172178 9.315799 0.000000 45 H 11.726595 9.260746 2.253777 10.149689 0.000000 46 H 8.612019 8.036153 4.802623 7.482029 4.298505 47 H 13.307814 11.154664 4.692792 11.329570 2.447387 48 H 10.679011 10.180449 6.340185 9.031869 4.955043 46 47 48 46 H 0.000000 47 H 4.954136 0.000000 48 H 2.470009 4.304501 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702825 0.0616161 0.0586381 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 3073.1186765114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= -0.000011 -0.000021 -0.000157 Rot= 1.000000 -0.000041 -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= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1468 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1651 1446. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482723 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000025966 -0.000021297 0.000097928 2 9 0.000020399 -0.000004027 0.000030890 3 9 0.000120501 0.000018967 0.000021595 4 8 -0.000055020 -0.000031234 0.000025367 5 7 0.000075836 -0.000065713 -0.000073617 6 7 -0.000040555 -0.000001792 -0.000013461 7 7 -0.000025760 -0.000018269 0.000041807 8 7 -0.000034513 0.000009300 0.000047183 9 7 0.000075901 0.000023402 0.000024103 10 6 0.000030522 0.000073569 -0.000109856 11 6 0.000004780 -0.000039138 0.000044583 12 6 -0.000015726 -0.000003565 0.000040452 13 6 0.000011197 -0.000017054 0.000126703 14 6 -0.000003833 0.000017599 -0.000000834 15 6 0.000022567 0.000024831 -0.000109423 16 6 -0.000006660 0.000020902 -0.000085293 17 6 -0.000039899 -0.000004675 -0.000041001 18 6 0.000018254 -0.000003078 0.000025443 19 6 0.000065805 0.000004637 0.000020144 20 6 0.000096487 0.000031206 -0.000000209 21 6 -0.000051455 0.000077536 -0.000011224 22 6 -0.000009256 -0.000008411 -0.000039484 23 6 -0.000212961 -0.000035979 -0.000023412 24 6 -0.000017072 0.000005309 0.000013982 25 6 0.000011787 -0.000011774 0.000008835 26 6 -0.000013538 -0.000011166 0.000030358 27 6 0.000020344 -0.000010032 -0.000015559 28 6 0.000040489 0.000004620 0.000006891 29 6 -0.000016033 0.000014822 -0.000039346 30 6 0.000032521 0.000001208 0.000060720 31 6 -0.000120590 -0.000030445 -0.000071772 32 1 -0.000014373 0.000024596 -0.000017171 33 1 -0.000002155 -0.000010961 -0.000002305 34 1 -0.000003080 -0.000004790 0.000006146 35 1 0.000004914 0.000002192 -0.000012012 36 1 0.000007540 -0.000000493 0.000004662 37 1 0.000001422 0.000004990 0.000005022 38 1 0.000014674 -0.000018030 0.000011390 39 1 -0.000006651 -0.000001601 -0.000005560 40 1 -0.000004012 -0.000001222 0.000001229 41 1 -0.000007946 0.000001246 -0.000005010 42 1 0.000012147 -0.000004845 -0.000008678 43 1 -0.000014448 -0.000008453 0.000000894 44 1 0.000001745 -0.000005722 0.000008246 45 1 0.000009452 0.000011926 -0.000021358 46 1 -0.000001313 0.000001823 0.000000510 47 1 -0.000007903 -0.000000935 -0.000005133 48 1 -0.000000496 0.000000018 0.000006635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212961 RMS 0.000040565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123679 RMS 0.000019517 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= -2.86D-07 DEPred=-5.07D-07 R= 5.64D-01 Trust test= 5.64D-01 RLast= 9.50D-03 DXMaxT set to 3.72D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00145 0.00254 0.00300 0.00628 0.00750 Eigenvalues --- 0.00876 0.01043 0.01196 0.01469 0.01492 Eigenvalues --- 0.01616 0.01646 0.01746 0.01766 0.01943 Eigenvalues --- 0.02042 0.02052 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 0.02358 0.02458 0.02472 0.02536 Eigenvalues --- 0.02909 0.03618 0.04153 0.04754 0.04883 Eigenvalues --- 0.05322 0.05481 0.05530 0.05637 0.05831 Eigenvalues --- 0.06633 0.07108 0.07773 0.09425 0.12836 Eigenvalues --- 0.14807 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16016 0.16026 0.16045 0.16100 0.17083 Eigenvalues --- 0.17404 0.18675 0.19305 0.21827 0.22161 Eigenvalues --- 0.22543 0.23043 0.23356 0.23653 0.24009 Eigenvalues --- 0.24047 0.24417 0.24678 0.24943 0.24992 Eigenvalues --- 0.25002 0.25034 0.25094 0.25411 0.25653 Eigenvalues --- 0.26130 0.26977 0.27718 0.28555 0.29442 Eigenvalues --- 0.30844 0.31457 0.32182 0.32368 0.34569 Eigenvalues --- 0.34681 0.34726 0.34837 0.35014 0.35193 Eigenvalues --- 0.35307 0.35620 0.35633 0.35667 0.35724 Eigenvalues --- 0.35787 0.35793 0.35864 0.36092 0.36215 Eigenvalues --- 0.36300 0.38125 0.40964 0.41414 0.41936 Eigenvalues --- 0.42609 0.42764 0.43875 0.45075 0.45317 Eigenvalues --- 0.46244 0.46492 0.46973 0.47204 0.47471 Eigenvalues --- 0.47597 0.48115 0.48374 0.48666 0.50474 Eigenvalues --- 0.51819 0.52610 0.53527 0.54029 0.58856 Eigenvalues --- 0.61173 0.65306 1.30761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.63599633D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83451 0.32356 -0.00688 -0.12555 -0.04350 RFO-DIIS coefs: 0.00056 0.02000 -0.00072 -0.00198 Iteration 1 RMS(Cart)= 0.00119454 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33001 0.00008 -0.00013 0.00035 0.00022 3.33022 R2 3.25349 -0.00002 -0.00002 0.00006 0.00004 3.25353 R3 2.57902 0.00004 -0.00005 0.00012 0.00006 2.57909 R4 2.56463 -0.00012 0.00012 -0.00037 -0.00025 2.56438 R5 2.68186 -0.00006 0.00012 -0.00024 -0.00012 2.68174 R6 1.84174 -0.00002 0.00003 -0.00005 -0.00002 1.84171 R7 2.57248 -0.00006 0.00009 -0.00017 -0.00008 2.57240 R8 2.75875 -0.00001 0.00005 -0.00011 -0.00006 2.75869 R9 2.54205 0.00007 -0.00010 0.00025 0.00014 2.54219 R10 2.45200 -0.00003 0.00006 -0.00013 -0.00007 2.45193 R11 2.61360 0.00002 0.00003 -0.00002 0.00002 2.61361 R12 2.50177 0.00001 -0.00003 0.00005 0.00003 2.50180 R13 2.50636 -0.00003 0.00010 -0.00020 -0.00010 2.50626 R14 2.56629 0.00002 0.00002 -0.00003 -0.00001 2.56628 R15 2.18638 0.00006 0.00000 0.00001 0.00001 2.18639 R16 2.97149 0.00000 0.00011 0.00002 0.00013 2.97162 R17 2.93634 -0.00000 0.00004 -0.00002 0.00002 2.93637 R18 2.91759 -0.00004 0.00008 -0.00008 -0.00000 2.91759 R19 2.90857 -0.00002 0.00004 -0.00004 -0.00001 2.90856 R20 2.85808 -0.00001 0.00006 -0.00007 -0.00001 2.85807 R21 2.06212 -0.00001 -0.00004 0.00001 -0.00003 2.06209 R22 2.06023 -0.00000 -0.00001 0.00000 -0.00000 2.06022 R23 2.05525 0.00001 -0.00002 0.00002 -0.00000 2.05525 R24 2.63767 -0.00007 0.00008 -0.00014 -0.00006 2.63761 R25 2.64384 0.00004 -0.00001 0.00007 0.00005 2.64390 R26 2.05822 0.00001 -0.00001 0.00002 0.00000 2.05822 R27 2.06242 -0.00001 -0.00000 -0.00002 -0.00002 2.06240 R28 2.06344 -0.00000 -0.00001 -0.00000 -0.00001 2.06343 R29 2.61746 -0.00002 -0.00000 -0.00005 -0.00005 2.61741 R30 2.63263 -0.00004 0.00003 -0.00009 -0.00006 2.63256 R31 2.04323 -0.00000 -0.00001 0.00000 -0.00000 2.04322 R32 2.59426 -0.00001 -0.00001 -0.00002 -0.00003 2.59424 R33 2.78545 0.00000 0.00002 0.00002 0.00004 2.78549 R34 2.61658 0.00003 -0.00001 0.00009 0.00008 2.61667 R35 2.04417 0.00000 0.00000 0.00001 0.00001 2.04418 R36 2.61469 0.00005 -0.00004 0.00011 0.00006 2.61475 R37 2.04511 0.00001 0.00000 0.00002 0.00002 2.04514 R38 2.03888 -0.00001 0.00001 -0.00003 -0.00002 2.03886 R39 2.03746 -0.00001 0.00001 -0.00002 -0.00001 2.03746 R40 2.65615 0.00002 0.00001 0.00000 0.00001 2.65617 R41 2.65440 0.00001 0.00006 0.00001 0.00006 2.65446 R42 2.03958 -0.00001 0.00002 -0.00004 -0.00002 2.03957 R43 2.61833 0.00002 -0.00003 0.00003 0.00000 2.61833 R44 2.04583 -0.00002 0.00001 -0.00003 -0.00003 2.04580 R45 2.62147 -0.00001 -0.00002 -0.00002 -0.00004 2.62143 R46 2.04366 0.00000 -0.00003 0.00001 -0.00002 2.04364 R47 2.65408 0.00001 0.00004 -0.00001 0.00003 2.65411 R48 2.04609 -0.00001 0.00001 -0.00001 -0.00000 2.04609 R49 2.65088 0.00001 0.00001 0.00001 0.00001 2.65089 R50 2.04635 -0.00001 0.00001 -0.00001 0.00001 2.04635 R51 2.69861 -0.00002 -0.00003 -0.00000 -0.00003 2.69858 A1 1.55922 -0.00002 0.00008 -0.00015 -0.00007 1.55916 A2 1.88878 -0.00000 -0.00001 -0.00000 -0.00001 1.88877 A3 2.10545 0.00003 0.00007 -0.00001 0.00006 2.10551 A4 1.90581 -0.00003 0.00003 -0.00008 -0.00006 1.90575 A5 2.27192 -0.00000 -0.00009 0.00009 -0.00000 2.27192 A6 1.96532 -0.00001 0.00001 0.00002 0.00002 1.96535 A7 1.79795 0.00001 0.00014 -0.00015 -0.00000 1.79795 A8 1.79881 -0.00004 0.00023 -0.00029 -0.00006 1.79875 A9 1.87103 -0.00001 0.00002 0.00001 0.00003 1.87106 A10 1.90177 0.00004 -0.00012 0.00027 0.00015 1.90192 A11 1.92524 -0.00001 -0.00007 0.00014 0.00008 1.92532 A12 1.92228 -0.00002 0.00009 -0.00018 -0.00009 1.92219 A13 1.90845 0.00001 0.00006 -0.00018 -0.00012 1.90833 A14 1.93406 -0.00002 0.00001 -0.00005 -0.00004 1.93401 A15 1.94975 0.00001 0.00007 -0.00007 -0.00000 1.94975 A16 1.98250 0.00001 0.00010 -0.00009 0.00001 1.98251 A17 1.85353 -0.00002 0.00001 -0.00014 -0.00013 1.85340 A18 1.92271 -0.00002 0.00007 -0.00016 -0.00009 1.92261 A19 1.88749 0.00001 -0.00014 0.00025 0.00011 1.88760 A20 1.86205 0.00001 -0.00013 0.00025 0.00012 1.86217 A21 1.96116 -0.00001 0.00003 -0.00005 -0.00003 1.96113 A22 1.88618 0.00001 -0.00002 0.00014 0.00012 1.88629 A23 1.87177 -0.00000 -0.00006 0.00001 -0.00005 1.87172 A24 1.89704 -0.00001 0.00009 -0.00019 -0.00010 1.89694 A25 1.94506 0.00000 -0.00001 0.00003 0.00002 1.94508 A26 1.90101 -0.00000 -0.00003 0.00007 0.00005 1.90105 A27 2.15114 0.00001 -0.00001 0.00007 0.00005 2.15119 A28 2.10930 -0.00001 0.00001 -0.00005 -0.00003 2.10926 A29 2.02271 0.00000 0.00000 -0.00002 -0.00002 2.02269 A30 1.93416 0.00001 0.00006 -0.00007 -0.00001 1.93415 A31 1.93258 0.00000 -0.00000 0.00002 0.00002 1.93259 A32 1.91382 -0.00001 -0.00001 -0.00007 -0.00008 1.91375 A33 1.89926 -0.00000 -0.00002 0.00006 0.00004 1.89930 A34 1.89508 0.00000 -0.00001 0.00004 0.00003 1.89512 A35 1.88792 0.00000 -0.00003 0.00002 -0.00000 1.88792 A36 1.97707 0.00000 -0.00004 0.00004 -0.00000 1.97706 A37 2.10100 -0.00001 0.00001 0.00005 0.00007 2.10107 A38 2.20443 0.00000 0.00002 -0.00009 -0.00007 2.20436 A39 2.08511 -0.00002 0.00005 -0.00007 -0.00002 2.08509 A40 2.03271 0.00001 -0.00003 0.00003 0.00000 2.03271 A41 2.16536 0.00001 -0.00002 0.00004 0.00002 2.16538 A42 2.13604 0.00000 0.00001 -0.00001 0.00001 2.13604 A43 2.06462 0.00001 0.00004 -0.00008 -0.00004 2.06458 A44 2.08250 -0.00001 -0.00006 0.00009 0.00003 2.08253 A45 1.99653 0.00000 0.00000 -0.00001 -0.00001 1.99652 A46 2.08291 -0.00001 0.00011 -0.00012 -0.00000 2.08290 A47 2.20375 0.00001 -0.00012 0.00013 0.00001 2.20376 A48 2.04273 0.00001 -0.00003 0.00009 0.00006 2.04279 A49 2.11298 -0.00000 0.00001 0.00001 0.00002 2.11300 A50 2.12747 -0.00001 0.00002 -0.00010 -0.00008 2.12739 A51 2.06373 0.00001 -0.00004 0.00010 0.00005 2.06378 A52 2.11865 0.00000 -0.00001 0.00005 0.00004 2.11869 A53 2.10081 -0.00001 0.00006 -0.00015 -0.00009 2.10072 A54 1.92582 0.00004 -0.00015 0.00022 0.00006 1.92588 A55 2.14727 -0.00003 0.00006 -0.00012 -0.00006 2.14721 A56 2.21009 -0.00001 0.00010 -0.00010 -0.00000 2.21008 A57 1.92658 0.00002 -0.00005 0.00010 0.00005 1.92664 A58 2.10238 -0.00003 0.00004 -0.00009 -0.00005 2.10233 A59 2.25421 0.00000 0.00001 -0.00001 -0.00001 2.25421 A60 2.06535 0.00003 -0.00004 0.00011 0.00007 2.06542 A61 2.08203 0.00001 -0.00003 0.00008 0.00005 2.08208 A62 2.13580 -0.00004 0.00008 -0.00019 -0.00012 2.13568 A63 2.12105 0.00002 -0.00012 0.00013 0.00001 2.12106 A64 2.09437 -0.00002 0.00011 -0.00014 -0.00004 2.09433 A65 2.06777 -0.00000 0.00001 0.00002 0.00003 2.06779 A66 1.99637 0.00002 -0.00025 0.00030 0.00006 1.99643 A67 2.12706 -0.00002 0.00011 -0.00016 -0.00006 2.12700 A68 2.15975 -0.00001 0.00014 -0.00014 -0.00000 2.15975 A69 2.11241 -0.00000 -0.00001 -0.00000 -0.00001 2.11240 A70 2.10103 0.00001 0.00001 0.00003 0.00004 2.10107 A71 2.06973 -0.00001 0.00000 -0.00003 -0.00002 2.06970 A72 2.11191 0.00001 0.00001 -0.00002 -0.00001 2.11190 A73 2.07911 -0.00001 0.00006 -0.00011 -0.00005 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0.00004 0.00004 -3.13870 D26 0.00365 0.00000 0.00017 -0.00029 -0.00012 0.00353 D27 3.14013 -0.00000 -0.00000 -0.00013 -0.00013 3.14000 D28 -0.00621 0.00000 -0.00007 0.00028 0.00021 -0.00600 D29 3.13864 -0.00000 -0.00012 0.00008 -0.00004 3.13860 D30 -0.92079 0.00002 -0.00049 0.00014 -0.00035 -0.92114 D31 1.26716 0.00000 -0.00026 -0.00020 -0.00047 1.26669 D32 -2.97494 0.00001 -0.00036 -0.00003 -0.00040 -2.97534 D33 -2.98754 -0.00001 -0.00041 -0.00009 -0.00050 -2.98804 D34 -0.79958 -0.00003 -0.00019 -0.00043 -0.00062 -0.80020 D35 1.24150 -0.00002 -0.00029 -0.00026 -0.00055 1.24095 D36 1.16642 0.00001 -0.00052 0.00022 -0.00031 1.16611 D37 -2.92882 -0.00000 -0.00030 -0.00013 -0.00043 -2.92924 D38 -0.88773 0.00001 -0.00040 0.00004 -0.00036 -0.88809 D39 1.14175 0.00001 0.00026 0.00006 0.00032 1.14207 D40 -0.94494 -0.00000 0.00022 0.00004 0.00026 -0.94467 D41 -3.04007 0.00000 0.00020 0.00006 0.00026 -3.03982 D42 -3.09367 0.00001 0.00027 0.00013 0.00040 -3.09328 D43 1.10283 0.00000 0.00023 0.00011 0.00033 1.10316 D44 -0.99231 0.00001 0.00021 0.00012 0.00033 -0.99198 D45 -0.97968 0.00000 0.00042 -0.00026 0.00015 -0.97952 D46 -3.06636 -0.00001 0.00037 -0.00028 0.00009 -3.06627 D47 1.12169 -0.00000 0.00035 -0.00026 0.00009 1.12178 D48 -3.10350 -0.00001 0.00047 -0.00029 0.00018 -3.10332 D49 0.04817 -0.00001 0.00024 0.00002 0.00027 0.04844 D50 1.12621 -0.00001 0.00045 -0.00027 0.00018 1.12638 D51 -2.00530 -0.00000 0.00022 0.00004 0.00026 -2.00504 D52 -0.99593 0.00002 0.00029 0.00011 0.00040 -0.99554 D53 2.15575 0.00002 0.00006 0.00042 0.00048 2.15623 D54 1.12938 0.00001 0.00035 -0.00034 0.00001 1.12939 D55 -0.97999 0.00000 0.00034 -0.00038 -0.00005 -0.98004 D56 -3.06196 0.00001 0.00038 -0.00038 -0.00000 -3.06197 D57 -1.09126 0.00000 0.00011 -0.00004 0.00007 -1.09119 D58 3.08255 -0.00000 0.00010 -0.00009 0.00001 3.08256 D59 1.00058 0.00000 0.00014 -0.00008 0.00006 1.00063 D60 -3.12016 -0.00001 0.00032 -0.00040 -0.00008 -3.12024 D61 1.05366 -0.00001 0.00030 -0.00044 -0.00014 1.05352 D62 -1.02832 -0.00001 0.00034 -0.00044 -0.00010 -1.02842 D63 1.92031 -0.00000 -0.00016 0.00022 0.00006 1.92037 D64 -1.26378 -0.00000 -0.00034 0.00014 -0.00020 -1.26398 D65 -2.16056 -0.00000 0.00006 -0.00007 -0.00001 -2.16057 D66 0.93854 -0.00000 -0.00012 -0.00016 -0.00027 0.93826 D67 -0.11580 0.00001 -0.00015 0.00029 0.00014 -0.11566 D68 2.98330 0.00000 -0.00033 0.00020 -0.00013 2.98317 D69 0.00706 0.00000 -0.00005 0.00009 0.00003 0.00709 D70 -3.13516 0.00000 -0.00012 0.00021 0.00009 -3.13507 D71 3.13903 -0.00000 0.00017 -0.00021 -0.00005 3.13898 D72 -0.00319 0.00000 0.00009 -0.00008 0.00001 -0.00318 D73 3.13511 0.00000 0.00008 -0.00012 -0.00005 3.13507 D74 0.00270 0.00000 0.00008 -0.00015 -0.00007 0.00263 D75 0.00290 0.00000 -0.00014 0.00017 0.00003 0.00293 D76 -3.12952 0.00000 -0.00013 0.00014 0.00001 -3.12951 D77 -3.14065 -0.00000 -0.00007 0.00008 0.00001 -3.14064 D78 0.00143 -0.00000 -0.00006 0.00009 0.00004 0.00146 D79 0.00155 -0.00000 -0.00000 -0.00004 -0.00004 0.00151 D80 -3.13956 -0.00000 0.00001 -0.00003 -0.00002 -3.13958 D81 -0.00105 -0.00000 0.00009 -0.00012 -0.00004 -0.00109 D82 -3.14028 0.00000 0.00003 -0.00002 0.00001 -3.14027 D83 3.13127 -0.00000 0.00008 -0.00010 -0.00002 3.13125 D84 -0.00796 0.00000 0.00003 0.00000 0.00003 -0.00793 D85 0.00200 -0.00000 -0.00010 0.00027 0.00017 0.00218 D86 -3.13573 -0.00000 -0.00014 0.00005 -0.00009 -3.13582 D87 3.14093 -0.00000 0.00005 0.00008 0.00013 3.14106 D88 0.00320 -0.00000 0.00001 -0.00014 -0.00013 0.00307 D89 -3.03506 -0.00001 -0.00034 -0.00086 -0.00120 -3.03627 D90 0.10778 -0.00002 -0.00028 -0.00101 -0.00128 0.10649 D91 0.10932 -0.00001 -0.00050 -0.00067 -0.00116 0.10816 D92 -3.03103 -0.00002 -0.00043 -0.00081 -0.00124 -3.03227 D93 -3.14135 -0.00000 0.00006 -0.00012 -0.00006 -3.14142 D94 0.00054 0.00000 -0.00005 0.00009 0.00003 0.00057 D95 -0.00025 -0.00000 0.00005 -0.00013 -0.00008 -0.00034 D96 -3.14155 0.00000 -0.00007 0.00008 0.00001 -3.14153 D97 3.14113 0.00000 -0.00010 0.00021 0.00010 3.14124 D98 -0.00076 0.00000 0.00002 -0.00001 0.00000 -0.00076 D99 -0.00280 0.00000 -0.00005 0.00010 0.00005 -0.00274 D100 3.13849 -0.00000 0.00007 -0.00011 -0.00004 3.13845 D101 -3.13608 -0.00000 0.00002 -0.00012 -0.00010 -3.13618 D102 0.01236 -0.00000 -0.00002 -0.00014 -0.00016 0.01220 D103 0.00429 0.00000 -0.00005 0.00002 -0.00002 0.00427 D104 -3.13046 -0.00000 -0.00009 0.00000 -0.00008 -3.13054 D105 3.13707 0.00000 -0.00001 0.00009 0.00008 3.13715 D106 -0.00315 0.00000 -0.00002 0.00008 0.00007 -0.00308 D107 -0.00331 -0.00000 0.00005 -0.00005 0.00000 -0.00331 D108 3.13965 -0.00000 0.00005 -0.00006 -0.00001 3.13964 D109 -0.00238 -0.00000 0.00001 0.00002 0.00003 -0.00235 D110 -3.14041 0.00000 -0.00001 0.00001 -0.00001 -3.14041 D111 3.13248 0.00000 0.00005 0.00004 0.00009 3.13258 D112 -0.00554 0.00000 0.00003 0.00003 0.00005 -0.00548 D113 0.00044 0.00000 -0.00002 0.00003 0.00001 0.00046 D114 -3.13993 -0.00000 -0.00000 0.00001 0.00000 -3.13993 D115 3.14066 0.00000 -0.00002 0.00004 0.00003 3.14068 D116 0.00028 -0.00000 0.00000 0.00002 0.00002 0.00029 D117 -0.00057 0.00000 0.00001 -0.00003 -0.00002 -0.00059 D118 3.14148 0.00000 -0.00002 -0.00000 -0.00002 3.14147 D119 3.13746 0.00000 0.00004 -0.00002 0.00002 3.13748 D120 -0.00367 0.00000 0.00001 0.00001 0.00002 -0.00365 D121 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D122 -3.14052 -0.00000 0.00002 -0.00002 -0.00000 -3.14053 D123 -3.14127 -0.00000 -0.00003 0.00003 0.00000 -3.14126 D124 -0.00014 -0.00000 0.00000 0.00000 0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006571 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.723115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750264 -1.697373 2.557313 2 9 0 -3.579333 -1.141060 1.753163 3 9 0 -7.060746 -1.208440 -1.391827 4 8 0 -0.920708 0.296628 -1.307581 5 7 0 -2.142010 2.083013 0.703128 6 7 0 1.561948 -1.011936 0.218998 7 7 0 -1.829221 2.806383 -0.406789 8 7 0 -3.454138 3.839063 0.765735 9 7 0 8.715617 0.915650 -1.613681 10 6 0 -1.589001 -0.202189 -0.159338 11 6 0 -0.887868 -1.552848 0.236804 12 6 0 -1.451183 0.830245 0.993728 13 6 0 -3.075107 -0.472168 -0.479165 14 6 0 -0.811002 -2.525105 -0.953899 15 6 0 0.483411 -1.366691 0.847031 16 6 0 -3.992136 -0.925930 0.470208 17 6 0 -3.577457 -0.279980 -1.770738 18 6 0 2.668557 -0.965413 1.047323 19 6 0 -5.326560 -1.180579 0.200219 20 6 0 -4.910336 -0.520908 -2.096461 21 6 0 -3.112191 2.717574 1.385645 22 6 0 2.414147 -1.305005 2.352913 23 6 0 -5.758004 -0.967403 -1.098146 24 6 0 3.973483 -0.569431 0.487769 25 6 0 -2.645462 3.845514 -0.325236 26 6 0 5.149933 -0.626428 1.254828 27 6 0 4.061108 -0.121081 -0.840549 28 6 0 6.370234 -0.245642 0.720374 29 6 0 5.277465 0.261678 -1.386713 30 6 0 6.443149 0.203005 -0.608534 31 6 0 7.698316 0.596783 -1.164189 32 1 0 -1.514441 -2.006673 1.006345 33 1 0 -0.393818 1.052773 1.138811 34 1 0 -1.861273 0.444284 1.924164 35 1 0 -0.175747 -2.122735 -1.741825 36 1 0 -1.804761 -2.712731 -1.364189 37 1 0 -0.393610 -3.478371 -0.623199 38 1 0 -1.097517 1.252905 -1.371647 39 1 0 -2.897638 0.060087 -2.539667 40 1 0 -5.996010 -1.529884 0.974798 41 1 0 -5.281581 -0.367938 -3.101459 42 1 0 -3.526347 2.339569 2.307411 43 1 0 3.091755 -1.344136 3.190634 44 1 0 -2.651826 4.625082 -1.071631 45 1 0 5.119573 -0.976880 2.278679 46 1 0 3.162697 -0.074805 -1.440754 47 1 0 7.267783 -0.296341 1.323837 48 1 0 5.329194 0.606683 -2.411863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438644 0.000000 3 F 8.766222 4.692093 0.000000 4 O 4.658927 4.301557 6.322373 0.000000 5 N 5.108285 3.682814 6.278254 2.953930 0.000000 6 N 2.568341 5.366853 8.774066 3.194740 4.851020 7 N 5.976911 4.828105 6.667680 2.817036 1.361256 8 N 7.179058 5.078613 6.568103 4.823458 2.193014 9 N 9.363329 12.912455 15.920258 9.661038 11.163262 10 C 3.884319 2.915572 5.698383 1.419118 2.504359 11 C 2.844139 3.116552 6.393394 2.409724 3.874251 12 C 3.698651 2.998634 6.427621 2.421193 1.459836 13 C 5.035354 2.384313 4.154560 2.432850 2.966048 14 C 3.930815 4.111864 6.401929 2.845928 5.074650 15 C 1.762279 4.168678 7.870949 3.062766 4.337511 16 C 5.238462 1.364793 3.600466 3.753512 3.539910 17 C 6.282532 3.627581 3.624764 2.757772 3.710022 18 C 2.548663 6.290087 10.033337 4.474499 5.705517 19 C 6.538407 2.337947 2.354313 4.885400 4.587517 20 C 7.421865 4.120166 2.365053 4.148232 4.720353 21 C 5.981900 3.904145 6.222461 4.232853 1.345269 22 C 1.721696 6.025644 10.188523 5.204392 5.912615 23 C 7.500186 3.592593 1.357013 5.004105 5.062118 24 C 3.993045 7.679389 11.211397 5.284548 6.669415 25 C 7.110812 5.482497 6.795205 4.066248 2.101763 26 C 4.711738 8.758611 12.507766 6.653620 7.798581 27 C 4.999185 8.132898 11.188471 5.021064 6.761630 28 C 6.088180 10.043023 13.630099 7.587127 8.825034 29 C 6.315756 9.501020 12.425487 6.198777 7.920436 30 C 6.785497 10.384328 13.600034 7.397555 8.885935 31 C 8.209029 11.777794 14.870796 8.625441 10.125600 32 H 2.762256 2.360255 6.095072 3.318429 4.148653 33 H 3.299148 3.916355 7.480985 2.614231 2.075425 34 H 3.436233 2.343990 6.384498 3.369071 2.062808 35 H 4.418260 4.976247 6.954254 2.568434 5.247123 36 H 4.789289 3.916267 5.467087 3.137036 5.233231 37 H 3.820479 4.610744 7.084778 3.872574 5.978715 38 H 5.249301 4.653484 6.451258 0.974593 2.466726 39 H 6.509613 4.509530 4.500908 2.341418 3.896014 40 H 6.931423 2.568534 2.614938 5.856970 5.289627 41 H 8.376888 5.202184 2.606667 4.762023 5.508080 42 H 5.886320 3.524879 6.226131 4.902155 2.134463 43 H 2.451214 6.827224 11.139598 6.247072 6.732409 44 H 8.044681 6.487536 7.319227 4.667757 3.141941 45 H 4.437072 8.716312 12.723459 7.139193 8.035913 46 H 4.943390 7.536112 10.286220 4.102425 6.114926 47 H 6.779558 10.888425 14.612101 8.621331 9.725780 48 H 7.139187 9.988189 12.563669 6.354278 8.228099 6 7 8 9 10 6 N 0.000000 7 N 5.145017 0.000000 8 N 6.999445 2.254240 0.000000 9 N 7.632121 10.780773 12.740130 0.000000 10 C 3.275257 3.028274 4.546011 10.466606 0.000000 11 C 2.508885 4.505914 5.994849 10.086858 1.572513 12 C 3.615632 2.451425 3.621712 10.496175 1.553858 13 C 4.720282 3.508044 4.503349 11.926204 1.543920 14 C 3.048977 5.455352 7.102531 10.150398 2.575373 15 C 1.297506 4.933039 6.527693 8.890074 2.581421 16 C 5.560427 4.401987 4.804367 13.008497 2.587506 17 C 5.559523 3.800306 4.838948 12.352080 2.560590 18 C 1.383065 6.047387 7.787790 6.869227 4.490584 19 C 6.890598 5.338137 5.387260 14.313181 3.880190 20 C 6.891511 4.839331 5.414981 13.709974 3.858146 21 C 6.092446 2.206065 1.326255 12.334502 3.637595 22 C 2.316403 6.521168 7.963500 7.770052 4.853123 23 C 7.437644 5.491336 5.646589 14.604704 4.341370 24 C 2.466485 6.772572 8.641854 5.395312 5.612027 25 C 6.449288 1.323894 1.358019 11.803318 4.186590 26 C 3.754357 7.953223 9.706176 4.829125 6.898774 27 C 2.856932 6.591977 8.645335 4.830839 5.691604 28 C 4.894711 8.821361 10.639791 3.506741 8.007822 29 C 4.243284 7.611883 9.678409 3.507148 6.990707 30 C 5.097746 8.674698 10.633241 2.585013 8.054899 31 C 6.492780 9.809686 11.773454 1.156988 9.375625 32 H 3.327700 5.026086 6.163842 10.957125 2.149544 33 H 2.988997 2.743066 4.155497 9.517186 2.165313 34 H 4.092262 3.318717 3.924755 11.162846 2.198418 35 H 2.845749 5.367728 7.251120 9.397051 2.861826 36 H 4.090711 5.601592 7.083998 11.131296 2.793034 37 H 3.258344 6.450267 8.052379 10.162012 3.518166 38 H 3.838282 1.969679 4.100034 9.821911 1.956667 39 H 5.352324 3.637695 5.051340 11.681487 2.728971 40 H 7.613294 6.170424 5.943939 15.136474 4.740334 41 H 7.633745 5.408914 5.999466 14.134449 4.724266 42 H 6.440870 3.234971 2.151850 12.933221 4.037164 43 H 3.358763 7.374569 8.694504 7.734074 5.868206 44 H 7.155249 2.103892 2.153472 11.969649 5.026373 45 H 4.110987 8.355271 9.949413 5.627047 7.179766 46 H 2.489053 5.855730 7.998091 5.643211 4.923097 47 H 5.855706 9.766137 11.505330 3.492013 8.980606 48 H 4.871704 7.752542 9.883944 3.492909 7.320490 11 12 13 14 15 11 C 0.000000 12 C 2.563082 0.000000 13 C 2.542537 2.550064 0.000000 14 C 1.539145 3.932106 3.092910 0.000000 15 C 1.512427 2.930989 3.901540 2.502155 0.000000 16 C 3.175528 3.132837 1.395762 3.834717 4.512957 17 C 3.589472 3.660044 1.399090 3.655282 4.952202 18 C 3.694615 4.494387 5.963483 4.306374 2.230696 19 C 4.454426 4.437524 2.456104 4.850774 5.848826 20 C 4.763326 4.831214 2.446648 4.703913 6.202580 21 C 4.950147 2.544516 3.695044 6.185032 5.468060 22 C 3.929713 4.620329 6.232671 4.777576 2.449332 23 C 5.083607 5.114312 2.797558 5.188456 6.549687 24 C 4.966168 5.625130 7.115269 5.366038 3.597958 25 C 5.705028 3.501117 4.341736 6.659223 6.191215 26 C 6.192711 6.764968 8.407248 6.634470 4.742438 27 C 5.263365 5.886845 7.153980 5.434117 4.147214 28 C 7.390716 7.899798 9.523901 7.718115 5.993954 29 C 6.628699 7.159921 8.433720 6.709912 5.533910 30 C 7.585607 8.079675 9.543050 7.757871 6.332543 31 C 8.961376 9.403427 10.847975 9.066361 7.743068 32 H 1.091212 2.837651 2.645208 2.146195 2.103894 33 H 2.801243 1.090223 3.483189 4.165896 2.590071 34 H 2.789845 1.087589 2.844164 4.266566 3.152362 35 H 2.178729 4.222568 3.567208 1.089164 2.776377 36 H 2.179266 4.270535 2.723448 1.091375 3.455004 37 H 2.165995 4.721979 4.030934 1.091922 2.718443 38 H 3.240882 2.428728 2.771870 3.811819 3.779437 39 H 3.788077 3.894902 2.135524 3.681294 4.993687 40 H 5.161229 5.121135 3.429934 5.620912 6.482735 41 H 5.643822 5.733947 3.428675 5.408462 7.058556 42 H 5.138083 2.882729 3.984280 6.455563 5.652188 43 H 4.960451 5.494780 7.228966 5.814066 3.506629 44 H 6.556705 4.484200 5.148995 7.384286 7.029390 45 H 6.371055 6.934813 8.661018 6.929523 4.867810 46 H 4.626650 5.294686 6.323982 4.693749 3.752533 47 H 8.323166 8.797643 10.500338 8.684597 6.884816 48 H 7.094426 7.590886 8.690888 7.045265 6.164107 16 17 18 19 20 16 C 0.000000 17 C 2.368766 0.000000 18 C 6.685764 6.886507 0.000000 19 C 1.385073 2.784800 8.042747 0.000000 20 C 2.755889 1.393093 8.217091 2.425520 0.000000 21 C 3.858426 4.377735 6.862646 4.637269 5.083912 22 C 6.687954 7.345372 1.372812 8.035428 8.605799 23 C 2.362148 2.383216 8.695399 1.384680 1.383667 24 C 7.973612 7.886782 1.474020 9.324537 9.252180 25 C 5.021250 4.469653 7.298475 5.720664 5.228053 26 C 9.180563 9.243452 2.513005 10.544012 10.604305 27 C 8.198817 7.696634 2.493221 9.504422 9.067744 28 C 10.387689 10.254920 3.785153 11.745623 11.630202 29 C 9.528067 8.879781 3.773153 10.818679 10.242435 30 C 10.551462 10.099334 4.284228 11.878318 11.473430 31 C 11.901957 11.326062 5.712243 13.216203 12.692378 32 H 2.755797 3.866484 4.310844 3.983029 4.833943 33 H 4.160551 4.514118 3.668731 5.495521 5.774287 34 H 2.920968 4.137892 4.824464 4.197664 5.137490 35 H 4.570586 3.868877 4.148350 5.584807 5.010783 36 H 3.367830 3.037435 5.373926 4.147039 3.871034 37 H 4.545314 4.656547 4.299124 5.503804 5.596240 38 H 4.064304 2.942637 4.995564 5.126149 4.267242 39 H 3.351046 1.081227 6.700796 3.865992 2.141248 40 H 2.152878 3.866475 8.683238 1.081735 3.410184 41 H 3.838076 2.163930 8.987439 3.400513 1.082240 42 H 3.775680 4.847262 7.133552 4.480230 5.430639 43 H 7.599811 8.380098 2.217276 8.935175 9.626242 44 H 5.915018 5.040355 8.003129 6.517477 5.712474 45 H 9.289586 9.618825 2.742964 10.652849 10.952116 46 H 7.454383 6.751345 2.688472 8.716823 8.111894 47 H 11.309767 11.278115 4.655856 12.675246 12.651302 48 H 9.876357 8.973609 4.638582 11.115862 10.306256 21 22 23 24 25 21 C 0.000000 22 C 6.903417 0.000000 23 C 5.171905 8.877377 0.000000 24 C 7.862402 2.539953 9.867895 0.000000 25 C 2.101713 7.700647 5.783553 7.997697 0.000000 26 C 8.914155 3.025026 11.164042 1.405583 9.124859 27 C 8.029329 3.783167 9.858883 1.404679 7.808810 28 C 9.956888 4.408862 12.285036 2.429683 9.955583 29 C 9.170809 4.963656 11.107452 2.429978 8.760331 30 C 10.079898 5.222750 12.266936 2.810300 9.795457 31 C 11.307806 6.626406 13.547088 4.238325 10.874366 32 H 5.001519 4.211815 4.849411 5.696657 6.107407 33 H 3.197193 3.862360 6.153013 4.704118 3.874628 34 H 2.650028 4.639294 5.129496 6.093868 4.152484 35 H 6.467795 4.913564 5.736785 4.959834 6.612580 36 H 6.225687 5.796354 4.329559 6.435184 6.693040 37 H 7.058036 4.632953 5.941991 5.363551 7.668045 38 H 3.715754 5.722502 5.169595 5.700296 3.195737 39 H 4.745140 7.349549 3.363840 7.534850 4.392808 40 H 5.150350 8.525287 2.161048 10.027486 6.466156 41 H 5.861803 9.479055 2.144668 9.928714 5.692953 42 H 1.078918 6.969538 5.245395 8.247474 3.158268 43 H 7.631803 1.078175 9.841432 2.946709 8.497616 44 H 3.144635 8.518070 6.397260 8.562092 1.079292 45 H 9.066887 2.726263 11.389676 2.164924 9.504295 46 H 7.426987 4.057786 8.971790 2.149705 7.095632 47 H 10.808856 5.063021 13.266026 3.409692 10.869537 48 H 9.493889 5.903825 11.275175 3.410141 8.856590 26 27 28 29 30 26 C 0.000000 27 C 2.414854 0.000000 28 C 1.385559 2.789993 0.000000 29 C 2.789755 1.387200 2.427207 0.000000 30 C 2.415054 2.415157 1.404492 1.402791 0.000000 31 C 3.720504 3.721473 2.454600 2.454044 1.428026 32 H 6.810337 6.168729 8.084003 7.549975 8.415090 33 H 5.793647 5.014196 6.900244 6.258399 7.107703 34 H 7.124004 6.560325 8.347623 7.871266 8.685401 35 H 6.291401 4.771777 7.241255 5.962303 7.106560 36 H 7.718787 6.434226 8.789908 7.681507 8.780692 37 H 6.510870 5.582395 7.616122 6.836081 7.764922 38 H 7.032844 5.364822 7.898703 6.451601 7.651554 39 H 8.923726 7.165470 9.829282 8.258465 9.539392 40 H 11.186005 10.316290 12.435353 11.656658 12.658694 41 H 11.307543 9.615534 12.263204 10.715887 12.000415 42 H 9.229458 8.575192 10.351054 9.770941 10.604645 43 H 2.915227 4.322725 4.249388 5.320533 5.297091 44 H 9.688045 8.224534 10.408305 9.056061 10.123626 45 H 1.082593 3.403281 2.127716 3.872215 3.388212 46 H 3.394047 1.081448 3.871428 2.142052 3.395753 47 H 2.144530 3.872731 1.082742 3.408787 2.159496 48 H 3.872638 2.146326 3.408978 1.082884 2.157741 31 32 33 34 35 31 C 0.000000 32 H 9.816521 0.000000 33 H 8.425816 3.260913 0.000000 34 H 10.047235 2.640052 1.772134 0.000000 35 H 8.350468 3.059086 4.292956 4.782265 0.000000 36 H 10.064858 2.490429 4.736538 4.558860 1.773243 37 H 9.076277 2.465273 4.861681 4.902072 1.771027 38 H 8.822710 4.056294 2.614889 3.478442 3.518755 39 H 10.698328 4.331158 4.559138 4.598636 3.579099 40 H 14.022573 4.506971 6.171027 4.679176 6.450347 41 H 13.159082 5.809548 6.624842 6.133115 5.567536 42 H 11.877810 4.962898 3.582486 2.551756 6.894562 43 H 6.629635 5.140731 4.701528 5.416168 5.967574 44 H 11.106809 7.042145 4.769282 5.203733 7.218945 45 H 4.580357 6.832968 5.984670 7.132853 6.746692 46 H 4.593404 5.621034 4.535900 6.068970 3.928087 47 H 2.678303 8.952848 7.781675 9.178702 8.254704 48 H 2.677597 8.083880 6.749753 8.398233 6.180862 36 37 38 39 40 36 H 0.000000 37 H 1.768224 0.000000 38 H 4.028215 4.841552 0.000000 39 H 3.203849 4.739587 2.455101 0.000000 40 H 4.943335 6.143052 6.102864 4.947665 0.000000 41 H 4.539211 6.301494 4.808926 2.486363 4.298418 42 H 6.478444 7.228481 4.540431 5.393096 4.779933 43 H 6.826078 5.589996 6.716326 8.407201 9.355849 44 H 7.392335 8.424167 3.725248 4.801535 7.297606 45 H 8.014367 6.713683 7.546458 9.411027 11.205450 46 H 5.624958 4.989987 4.462848 6.160638 9.583009 47 H 9.766037 8.521338 8.924351 10.880693 13.325602 48 H 7.937849 7.255168 6.542345 8.245961 12.012271 41 42 43 44 45 41 H 0.000000 42 H 6.298199 0.000000 43 H 10.519323 7.625552 0.000000 44 H 5.997171 4.172083 9.315965 0.000000 45 H 11.726069 9.260216 2.253572 10.148951 0.000000 46 H 8.611022 8.038734 4.802707 7.485578 4.298521 47 H 13.306949 11.154760 4.692762 11.329489 2.447378 48 H 10.677733 10.183077 6.340332 9.035511 4.955078 46 47 48 46 H 0.000000 47 H 4.954167 0.000000 48 H 2.470059 4.304537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702536 0.0616091 0.0586395 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 3073.0860860675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000020 -0.000016 -0.000035 Rot= 1.000000 -0.000025 0.000004 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= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2063 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1637 967. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482749 A.U. after 9 cycles NFock= 9 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 0.000023458 0.000012564 0.000059946 2 9 0.000009775 -0.000005792 0.000019038 3 9 0.000048566 0.000009348 0.000008442 4 8 -0.000051113 -0.000009881 0.000015696 5 7 0.000026734 -0.000016655 -0.000036351 6 7 -0.000019665 0.000017016 -0.000010683 7 7 -0.000012589 0.000015129 0.000044732 8 7 -0.000008339 0.000022345 0.000036424 9 7 0.000034431 0.000036066 -0.000026975 10 6 0.000014262 0.000019526 -0.000055672 11 6 0.000001420 -0.000007357 0.000026352 12 6 -0.000012323 -0.000018714 0.000016499 13 6 0.000014903 -0.000004362 0.000082471 14 6 -0.000004908 0.000016526 0.000010851 15 6 0.000004104 -0.000006413 -0.000076859 16 6 0.000011493 0.000015399 -0.000057891 17 6 -0.000015151 0.000001281 -0.000016538 18 6 0.000028048 0.000014444 0.000018756 19 6 0.000014676 0.000004189 -0.000005925 20 6 0.000051739 0.000020214 -0.000006549 21 6 -0.000015498 0.000005773 0.000007568 22 6 -0.000013556 -0.000030903 -0.000031207 23 6 -0.000096425 -0.000025539 0.000011792 24 6 -0.000028352 0.000000704 -0.000000094 25 6 0.000005946 -0.000021504 -0.000046942 26 6 -0.000014728 -0.000004752 0.000012620 27 6 0.000007120 -0.000020905 0.000018043 28 6 0.000040415 0.000010240 -0.000006774 29 6 -0.000007863 0.000012001 -0.000025876 30 6 -0.000000482 0.000017260 0.000000093 31 6 -0.000035690 -0.000056829 0.000035438 32 1 -0.000010336 0.000009851 -0.000010729 33 1 -0.000000526 0.000001357 0.000004654 34 1 0.000002948 -0.000008823 0.000003368 35 1 0.000003143 -0.000000401 -0.000011385 36 1 0.000002478 -0.000001327 -0.000000166 37 1 0.000005192 -0.000000072 -0.000001282 38 1 0.000011267 -0.000014173 0.000011610 39 1 -0.000007884 -0.000000956 -0.000008701 40 1 0.000000847 -0.000001144 0.000001969 41 1 -0.000000317 0.000002601 -0.000000945 42 1 0.000007882 -0.000009221 -0.000001946 43 1 -0.000011845 -0.000009925 0.000001769 44 1 0.000001027 0.000000932 0.000005552 45 1 0.000007757 0.000008474 -0.000013318 46 1 -0.000003893 0.000003582 -0.000004071 47 1 -0.000007845 -0.000000446 -0.000005457 48 1 -0.000000304 -0.000000728 0.000008652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096425 RMS 0.000023066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050064 RMS 0.000011465 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= -2.55D-07 DEPred=-2.72D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 3.80D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00166 0.00253 0.00314 0.00625 0.00757 Eigenvalues --- 0.00877 0.00958 0.01210 0.01484 0.01552 Eigenvalues --- 0.01598 0.01648 0.01754 0.01901 0.02038 Eigenvalues --- 0.02047 0.02103 0.02117 0.02129 0.02142 Eigenvalues --- 0.02152 0.02156 0.02160 0.02168 0.02189 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02361 0.02469 0.02480 0.02862 Eigenvalues --- 0.03051 0.03676 0.04678 0.04814 0.05161 Eigenvalues --- 0.05351 0.05461 0.05522 0.05638 0.05839 Eigenvalues --- 0.07048 0.07715 0.08331 0.09437 0.12979 Eigenvalues --- 0.14915 0.15877 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16026 0.16064 0.16130 0.16940 Eigenvalues --- 0.17571 0.18572 0.19313 0.21078 0.22040 Eigenvalues --- 0.22448 0.22867 0.23245 0.23634 0.23949 Eigenvalues --- 0.24080 0.24419 0.24726 0.24940 0.24978 Eigenvalues --- 0.24996 0.25013 0.25308 0.25620 0.25960 Eigenvalues --- 0.26415 0.26972 0.27307 0.28532 0.29790 Eigenvalues --- 0.30837 0.31335 0.32519 0.32679 0.34574 Eigenvalues --- 0.34683 0.34697 0.34845 0.35035 0.35218 Eigenvalues --- 0.35380 0.35618 0.35633 0.35685 0.35709 Eigenvalues --- 0.35790 0.35800 0.35989 0.36092 0.36270 Eigenvalues --- 0.36303 0.38120 0.40916 0.40988 0.41448 Eigenvalues --- 0.42225 0.42688 0.43733 0.45040 0.45470 Eigenvalues --- 0.45732 0.46459 0.46947 0.47228 0.47509 Eigenvalues --- 0.47552 0.48116 0.48562 0.49584 0.50104 Eigenvalues --- 0.51631 0.52188 0.53426 0.54124 0.59491 Eigenvalues --- 0.61565 0.65318 1.30465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.23041136D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48815 -0.05306 -0.09211 -0.47010 -0.00140 RFO-DIIS coefs: 0.08534 0.04369 -0.01371 0.00023 0.01299 Iteration 1 RMS(Cart)= 0.00164377 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33022 0.00005 0.00022 -0.00001 0.00021 3.33043 R2 3.25353 -0.00003 0.00013 -0.00013 0.00000 3.25353 R3 2.57909 0.00002 0.00006 -0.00001 0.00005 2.57913 R4 2.56438 -0.00005 -0.00033 0.00011 -0.00022 2.56416 R5 2.68174 -0.00005 -0.00010 -0.00001 -0.00012 2.68163 R6 1.84171 -0.00002 -0.00000 -0.00002 -0.00002 1.84169 R7 2.57240 -0.00002 -0.00011 0.00004 -0.00007 2.57233 R8 2.75869 0.00000 -0.00011 0.00008 -0.00002 2.75866 R9 2.54219 0.00001 0.00023 -0.00012 0.00011 2.54230 R10 2.45193 -0.00000 -0.00011 0.00006 -0.00005 2.45188 R11 2.61361 0.00002 0.00001 0.00002 0.00004 2.61365 R12 2.50180 -0.00001 0.00004 -0.00003 0.00001 2.50181 R13 2.50626 0.00001 -0.00021 0.00015 -0.00005 2.50621 R14 2.56628 0.00003 -0.00003 0.00005 0.00002 2.56630 R15 2.18639 0.00005 -0.00001 0.00003 0.00003 2.18642 R16 2.97162 -0.00002 0.00028 -0.00018 0.00010 2.97172 R17 2.93637 -0.00001 0.00007 -0.00007 -0.00000 2.93637 R18 2.91759 -0.00004 0.00033 -0.00038 -0.00004 2.91754 R19 2.90856 -0.00001 0.00009 -0.00011 -0.00002 2.90855 R20 2.85807 -0.00001 -0.00001 0.00001 0.00000 2.85808 R21 2.06209 -0.00001 -0.00007 0.00004 -0.00004 2.06205 R22 2.06022 0.00000 0.00002 -0.00002 -0.00000 2.06022 R23 2.05525 0.00000 -0.00005 0.00005 -0.00000 2.05524 R24 2.63761 -0.00004 0.00006 -0.00013 -0.00007 2.63754 R25 2.64390 0.00002 0.00008 -0.00003 0.00005 2.64395 R26 2.05822 0.00001 -0.00000 0.00001 0.00001 2.05823 R27 2.06240 -0.00000 -0.00006 0.00003 -0.00003 2.06237 R28 2.06343 0.00000 -0.00003 0.00002 -0.00001 2.06343 R29 2.61741 0.00000 -0.00010 0.00005 -0.00005 2.61736 R30 2.63256 -0.00002 -0.00007 0.00000 -0.00006 2.63250 R31 2.04322 0.00000 -0.00002 0.00002 -0.00000 2.04322 R32 2.59424 -0.00001 -0.00004 0.00002 -0.00003 2.59421 R33 2.78549 -0.00001 0.00012 -0.00008 0.00003 2.78553 R34 2.61667 0.00000 0.00013 -0.00005 0.00008 2.61674 R35 2.04418 0.00000 0.00002 -0.00001 0.00001 2.04419 R36 2.61475 0.00003 0.00003 0.00004 0.00007 2.61482 R37 2.04514 0.00000 0.00004 -0.00002 0.00002 2.04516 R38 2.03886 -0.00000 -0.00002 0.00000 -0.00002 2.03884 R39 2.03746 -0.00000 0.00001 -0.00002 -0.00001 2.03744 R40 2.65617 0.00001 0.00001 0.00002 0.00003 2.65620 R41 2.65446 -0.00001 0.00017 -0.00011 0.00006 2.65451 R42 2.03957 -0.00000 -0.00003 0.00002 -0.00001 2.03956 R43 2.61833 0.00002 -0.00006 0.00007 0.00001 2.61834 R44 2.04580 -0.00001 -0.00001 -0.00003 -0.00004 2.04577 R45 2.62143 0.00001 -0.00009 0.00006 -0.00003 2.62140 R46 2.04364 0.00000 -0.00006 0.00004 -0.00002 2.04362 R47 2.65411 -0.00001 0.00008 -0.00005 0.00002 2.65413 R48 2.04609 -0.00001 0.00002 -0.00003 -0.00001 2.04607 R49 2.65089 0.00001 0.00002 0.00000 0.00002 2.65091 R50 2.04635 -0.00001 0.00004 -0.00004 -0.00000 2.04635 R51 2.69858 -0.00001 -0.00005 0.00000 -0.00005 2.69853 A1 1.55916 -0.00001 -0.00007 0.00001 -0.00006 1.55910 A2 1.88877 -0.00001 -0.00001 -0.00008 -0.00009 1.88868 A3 2.10551 0.00001 0.00002 0.00012 0.00014 2.10565 A4 1.90575 -0.00001 0.00006 -0.00012 -0.00006 1.90569 A5 2.27192 -0.00000 -0.00008 0.00000 -0.00008 2.27184 A6 1.96535 -0.00001 0.00007 -0.00006 0.00001 1.96536 A7 1.79795 0.00002 -0.00019 0.00024 0.00005 1.79800 A8 1.79875 -0.00001 -0.00010 0.00009 -0.00001 1.79874 A9 1.87106 0.00000 -0.00020 0.00024 0.00004 1.87110 A10 1.90192 0.00002 -0.00014 0.00025 0.00012 1.90204 A11 1.92532 -0.00001 0.00031 -0.00026 0.00005 1.92537 A12 1.92219 -0.00002 -0.00022 0.00013 -0.00009 1.92210 A13 1.90833 0.00001 0.00007 -0.00013 -0.00006 1.90827 A14 1.93401 -0.00000 0.00016 -0.00021 -0.00005 1.93396 A15 1.94975 0.00001 0.00013 -0.00009 0.00004 1.94979 A16 1.98251 -0.00000 -0.00017 0.00017 -0.00000 1.98251 A17 1.85340 -0.00001 -0.00010 -0.00006 -0.00016 1.85323 A18 1.92261 -0.00001 -0.00014 0.00006 -0.00007 1.92254 A19 1.88760 0.00000 0.00026 -0.00016 0.00009 1.88769 A20 1.86217 0.00001 0.00005 0.00005 0.00010 1.86227 A21 1.96113 -0.00002 -0.00001 -0.00007 -0.00008 1.96105 A22 1.88629 0.00000 0.00020 -0.00008 0.00012 1.88642 A23 1.87172 0.00001 -0.00017 0.00013 -0.00004 1.87168 A24 1.89694 0.00001 -0.00017 0.00010 -0.00006 1.89687 A25 1.94508 0.00000 0.00009 -0.00005 0.00003 1.94511 A26 1.90105 -0.00000 0.00008 -0.00004 0.00004 1.90109 A27 2.15119 0.00002 0.00017 -0.00011 0.00006 2.15125 A28 2.10926 -0.00002 -0.00007 0.00003 -0.00004 2.10923 A29 2.02269 -0.00000 -0.00010 0.00008 -0.00002 2.02267 A30 1.93415 0.00001 -0.00002 0.00005 0.00003 1.93418 A31 1.93259 0.00000 0.00006 -0.00004 0.00002 1.93261 A32 1.91375 -0.00000 -0.00011 0.00002 -0.00009 1.91366 A33 1.89930 -0.00000 0.00006 -0.00003 0.00003 1.89934 A34 1.89512 -0.00000 0.00004 -0.00003 0.00001 1.89513 A35 1.88792 0.00000 -0.00004 0.00003 -0.00001 1.88791 A36 1.97706 -0.00000 -0.00002 0.00001 -0.00001 1.97706 A37 2.10107 -0.00002 0.00020 -0.00015 0.00005 2.10112 A38 2.20436 0.00002 -0.00018 0.00014 -0.00004 2.20432 A39 2.08509 -0.00001 0.00008 -0.00010 -0.00002 2.08507 A40 2.03271 -0.00000 -0.00012 0.00012 0.00000 2.03271 A41 2.16538 0.00001 0.00004 -0.00002 0.00002 2.16541 A42 2.13604 0.00000 0.00006 -0.00005 0.00001 2.13605 A43 2.06458 0.00001 -0.00012 0.00014 0.00002 2.06460 A44 2.08253 -0.00001 0.00006 -0.00009 -0.00003 2.08250 A45 1.99652 -0.00000 -0.00002 0.00001 -0.00001 1.99651 A46 2.08290 -0.00001 0.00008 -0.00008 0.00000 2.08290 A47 2.20376 0.00001 -0.00007 0.00007 0.00001 2.20377 A48 2.04279 0.00001 0.00008 -0.00002 0.00006 2.04285 A49 2.11300 -0.00001 0.00006 -0.00004 0.00002 2.11302 A50 2.12739 -0.00000 -0.00014 0.00006 -0.00008 2.12732 A51 2.06378 0.00001 0.00006 -0.00001 0.00005 2.06383 A52 2.11869 -0.00000 0.00008 -0.00006 0.00002 2.11871 A53 2.10072 -0.00000 -0.00015 0.00008 -0.00007 2.10065 A54 1.92588 0.00001 0.00001 0.00002 0.00003 1.92591 A55 2.14721 -0.00001 0.00001 -0.00009 -0.00007 2.14713 A56 2.21008 0.00001 -0.00003 0.00007 0.00004 2.21013 A57 1.92664 0.00002 0.00003 0.00003 0.00006 1.92670 A58 2.10233 -0.00002 0.00002 -0.00011 -0.00009 2.10224 A59 2.25421 0.00001 -0.00005 0.00008 0.00003 2.25424 A60 2.06542 0.00002 0.00007 -0.00000 0.00007 2.06549 A61 2.08208 0.00001 0.00006 -0.00002 0.00005 2.08213 A62 2.13568 -0.00002 -0.00014 0.00002 -0.00012 2.13556 A63 2.12106 0.00002 -0.00012 0.00015 0.00003 2.12109 A64 2.09433 -0.00001 0.00004 -0.00008 -0.00004 2.09429 A65 2.06779 -0.00001 0.00008 -0.00007 0.00001 2.06780 A66 1.99643 -0.00001 0.00021 -0.00023 -0.00002 1.99642 A67 2.12700 0.00000 -0.00017 0.00015 -0.00003 2.12698 A68 2.15975 0.00000 -0.00004 0.00008 0.00004 2.15979 A69 2.11240 0.00000 -0.00004 0.00004 -0.00000 2.11240 A70 2.10107 0.00001 0.00005 0.00001 0.00006 2.10113 A71 2.06970 -0.00001 -0.00001 -0.00005 -0.00006 2.06964 A72 2.11190 0.00001 -0.00005 0.00006 0.00001 2.11191 A73 2.07907 -0.00000 -0.00005 0.00001 -0.00004 2.07903 A74 2.09222 -0.00001 0.00010 -0.00007 0.00003 2.09225 A75 2.09265 -0.00001 -0.00005 0.00001 -0.00004 2.09261 A76 2.09697 0.00000 0.00002 -0.00001 0.00002 2.09699 A77 2.09356 0.00000 0.00003 -0.00001 0.00003 2.09358 A78 2.09288 -0.00000 -0.00005 0.00001 -0.00003 2.09284 A79 2.09731 0.00000 0.00002 0.00000 0.00002 2.09733 A80 2.09300 0.00000 0.00003 -0.00001 0.00001 2.09301 A81 2.08875 0.00000 0.00011 -0.00005 0.00006 2.08881 A82 2.09657 -0.00001 -0.00008 0.00003 -0.00005 2.09652 A83 2.09786 0.00000 -0.00003 0.00002 -0.00001 2.09786 A84 3.14089 0.00003 -0.00028 0.00071 0.00042 3.14132 A85 3.14159 -0.00003 0.00008 -0.00112 -0.00104 3.14056 D1 0.00921 -0.00001 0.00000 -0.00019 -0.00018 0.00903 D2 3.11329 -0.00001 -0.00020 0.00005 -0.00015 3.11314 D3 -0.00607 0.00001 -0.00011 0.00035 0.00024 -0.00583 D4 3.13229 0.00000 0.00023 0.00002 0.00026 3.13254 D5 -2.77707 0.00001 -0.00092 0.00011 -0.00082 -2.77789 D6 -0.69708 0.00001 -0.00137 0.00053 -0.00083 -0.69792 D7 1.42979 0.00000 -0.00106 0.00027 -0.00079 1.42899 D8 -3.14134 -0.00001 0.00069 -0.00016 0.00053 -3.14081 D9 -0.00329 -0.00001 -0.00021 0.00014 -0.00007 -0.00335 D10 -1.00659 0.00000 0.00062 0.00011 0.00073 -1.00586 D11 1.08634 -0.00000 0.00054 0.00014 0.00068 1.08702 D12 3.13342 0.00000 0.00064 0.00013 0.00077 3.13418 D13 2.13938 0.00000 0.00173 -0.00026 0.00146 2.14084 D14 -2.05087 0.00000 0.00164 -0.00023 0.00141 -2.04946 D15 -0.00380 0.00000 0.00175 -0.00024 0.00150 -0.00230 D16 -0.00022 -0.00000 0.00025 -0.00028 -0.00004 -0.00025 D17 -3.13690 0.00000 0.00018 -0.00016 0.00002 -3.13689 D18 3.13739 -0.00000 -0.00076 0.00005 -0.00071 3.13668 D19 0.00070 0.00000 -0.00083 0.00017 -0.00066 0.00005 D20 -0.00964 0.00001 0.00010 -0.00004 0.00007 -0.00958 D21 -3.11108 0.00000 0.00031 -0.00028 0.00003 -3.11105 D22 0.00491 0.00000 -0.00020 0.00032 0.00013 0.00504 D23 -3.13417 -0.00000 -0.00017 0.00012 -0.00004 -3.13422 D24 0.00584 0.00001 0.00011 0.00004 0.00015 0.00599 D25 -3.13870 -0.00000 0.00020 -0.00018 0.00002 -3.13868 D26 0.00353 0.00001 -0.00017 0.00029 0.00012 0.00365 D27 3.14000 0.00001 -0.00010 0.00016 0.00006 3.14006 D28 -0.00600 -0.00001 0.00003 -0.00021 -0.00017 -0.00617 D29 3.13860 0.00000 -0.00006 0.00002 -0.00004 3.13856 D30 -0.92114 0.00001 0.00004 0.00011 0.00015 -0.92099 D31 1.26669 0.00001 -0.00017 0.00026 0.00009 1.26678 D32 -2.97534 0.00001 -0.00027 0.00038 0.00011 -2.97523 D33 -2.98804 -0.00000 0.00044 -0.00041 0.00003 -2.98800 D34 -0.80020 -0.00001 0.00023 -0.00025 -0.00003 -0.80023 D35 1.24095 -0.00000 0.00012 -0.00013 -0.00001 1.24094 D36 1.16611 0.00001 0.00034 -0.00014 0.00019 1.16630 D37 -2.92924 0.00000 0.00012 0.00001 0.00013 -2.92911 D38 -0.88809 0.00000 0.00002 0.00013 0.00016 -0.88794 D39 1.14207 -0.00001 0.00083 -0.00044 0.00039 1.14246 D40 -0.94467 -0.00000 0.00070 -0.00037 0.00034 -0.94434 D41 -3.03982 -0.00000 0.00066 -0.00035 0.00031 -3.03951 D42 -3.09328 -0.00000 0.00039 0.00007 0.00046 -3.09282 D43 1.10316 0.00000 0.00026 0.00014 0.00040 1.10356 D44 -0.99198 0.00000 0.00022 0.00016 0.00037 -0.99161 D45 -0.97952 0.00000 0.00044 -0.00015 0.00029 -0.97923 D46 -3.06627 0.00000 0.00031 -0.00007 0.00023 -3.06604 D47 1.12178 0.00000 0.00026 -0.00006 0.00020 1.12198 D48 -3.10332 -0.00000 0.00043 -0.00017 0.00026 -3.10306 D49 0.04844 -0.00000 0.00026 0.00006 0.00032 0.04876 D50 1.12638 -0.00001 0.00045 -0.00023 0.00022 1.12661 D51 -2.00504 -0.00001 0.00027 0.00000 0.00028 -2.00476 D52 -0.99554 0.00001 0.00057 -0.00016 0.00041 -0.99513 D53 2.15623 0.00001 0.00040 0.00006 0.00046 2.15669 D54 1.12939 0.00000 0.00015 -0.00033 -0.00019 1.12921 D55 -0.98004 -0.00000 0.00004 -0.00030 -0.00026 -0.98030 D56 -3.06197 -0.00000 0.00012 -0.00032 -0.00021 -3.06217 D57 -1.09119 0.00000 0.00038 -0.00055 -0.00016 -1.09136 D58 3.08256 -0.00000 0.00028 -0.00052 -0.00024 3.08232 D59 1.00063 0.00000 0.00035 -0.00054 -0.00018 1.00045 D60 -3.12024 -0.00000 0.00025 -0.00056 -0.00030 -3.12054 D61 1.05352 -0.00001 0.00015 -0.00053 -0.00038 1.05314 D62 -1.02842 -0.00001 0.00022 -0.00055 -0.00032 -1.02874 D63 1.92037 -0.00001 -0.00027 -0.00007 -0.00035 1.92002 D64 -1.26398 -0.00000 -0.00050 0.00019 -0.00031 -1.26429 D65 -2.16057 -0.00000 -0.00034 -0.00000 -0.00035 -2.16091 D66 0.93826 0.00000 -0.00057 0.00026 -0.00030 0.93796 D67 -0.11566 0.00000 -0.00008 -0.00013 -0.00021 -0.11587 D68 2.98317 0.00001 -0.00031 0.00014 -0.00017 2.98300 D69 0.00709 -0.00000 -0.00001 0.00001 -0.00000 0.00709 D70 -3.13507 0.00000 0.00002 0.00005 0.00007 -3.13500 D71 3.13898 -0.00000 0.00015 -0.00021 -0.00005 3.13893 D72 -0.00318 -0.00000 0.00019 -0.00017 0.00001 -0.00316 D73 3.13507 0.00000 -0.00002 -0.00000 -0.00002 3.13505 D74 0.00263 0.00000 -0.00003 0.00001 -0.00002 0.00261 D75 0.00293 0.00000 -0.00018 0.00021 0.00003 0.00296 D76 -3.12951 0.00000 -0.00019 0.00023 0.00003 -3.12947 D77 -3.14064 0.00000 -0.00006 0.00009 0.00003 -3.14061 D78 0.00146 0.00000 -0.00001 0.00005 0.00004 0.00150 D79 0.00151 -0.00000 -0.00009 0.00005 -0.00004 0.00147 D80 -3.13958 -0.00000 -0.00004 0.00001 -0.00003 -3.13960 D81 -0.00109 -0.00000 0.00009 -0.00013 -0.00004 -0.00114 D82 -3.14027 0.00000 0.00008 -0.00006 0.00002 -3.14025 D83 3.13125 -0.00000 0.00010 -0.00015 -0.00005 3.13120 D84 -0.00793 -0.00000 0.00009 -0.00007 0.00001 -0.00791 D85 0.00218 -0.00001 0.00020 -0.00046 -0.00026 0.00192 D86 -3.13582 -0.00000 -0.00019 -0.00009 -0.00028 -3.13609 D87 3.14106 -0.00001 0.00016 -0.00024 -0.00008 3.14098 D88 0.00307 0.00000 -0.00022 0.00012 -0.00010 0.00297 D89 -3.03627 -0.00001 -0.00197 -0.00039 -0.00236 -3.03863 D90 0.10649 -0.00001 -0.00200 -0.00046 -0.00246 0.10403 D91 0.10816 -0.00001 -0.00194 -0.00061 -0.00255 0.10561 D92 -3.03227 -0.00002 -0.00197 -0.00068 -0.00265 -3.03492 D93 -3.14142 -0.00000 -0.00003 -0.00002 -0.00005 -3.14147 D94 0.00057 0.00000 -0.00002 0.00004 0.00002 0.00059 D95 -0.00034 -0.00000 -0.00009 0.00003 -0.00006 -0.00040 D96 -3.14153 0.00000 -0.00007 0.00008 0.00001 -3.14152 D97 3.14124 0.00000 0.00004 0.00005 0.00009 3.14133 D98 -0.00076 0.00000 0.00002 -0.00000 0.00002 -0.00074 D99 -0.00274 0.00000 0.00005 -0.00002 0.00003 -0.00272 D100 3.13845 -0.00000 0.00003 -0.00007 -0.00004 3.13840 D101 -3.13618 -0.00000 -0.00011 -0.00005 -0.00017 -3.13635 D102 0.01220 -0.00000 -0.00021 -0.00010 -0.00031 0.01189 D103 0.00427 -0.00000 -0.00008 0.00001 -0.00007 0.00419 D104 -3.13054 -0.00000 -0.00018 -0.00003 -0.00021 -3.13075 D105 3.13715 0.00000 0.00009 0.00006 0.00014 3.13729 D106 -0.00308 0.00000 0.00003 0.00009 0.00013 -0.00296 D107 -0.00331 0.00000 0.00006 -0.00001 0.00005 -0.00326 D108 3.13964 0.00000 0.00001 0.00002 0.00003 3.13967 D109 -0.00235 -0.00000 0.00007 -0.00004 0.00003 -0.00232 D110 -3.14041 0.00000 -0.00001 -0.00000 -0.00001 -3.14043 D111 3.13258 0.00000 0.00017 0.00000 0.00017 3.13274 D112 -0.00548 0.00000 0.00008 0.00004 0.00012 -0.00536 D113 0.00046 0.00000 -0.00002 0.00004 0.00002 0.00047 D114 -3.13993 -0.00000 -0.00000 -0.00002 -0.00002 -3.13995 D115 3.14068 0.00000 0.00003 -0.00000 0.00003 3.14072 D116 0.00029 -0.00000 0.00005 -0.00005 -0.00000 0.00029 D117 -0.00059 0.00000 -0.00003 0.00006 0.00003 -0.00056 D118 3.14147 0.00000 -0.00006 0.00009 0.00003 3.14150 D119 3.13748 0.00000 0.00005 0.00003 0.00008 3.13755 D120 -0.00365 0.00000 0.00002 0.00005 0.00008 -0.00357 D121 0.00153 -0.00000 0.00000 -0.00006 -0.00006 0.00147 D122 -3.14053 -0.00000 0.00003 -0.00009 -0.00006 -3.14059 D123 -3.14126 -0.00000 -0.00001 -0.00001 -0.00002 -3.14128 D124 -0.00014 -0.00000 0.00002 -0.00004 -0.00002 -0.00016 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010625 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-1.832717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750119 -1.697083 2.557165 2 9 0 -3.579343 -1.140677 1.752884 3 9 0 -7.060488 -1.208453 -1.392369 4 8 0 -0.920709 0.297279 -1.307658 5 7 0 -2.142652 2.082804 0.703745 6 7 0 1.562043 -1.011844 0.218794 7 7 0 -1.831077 2.806320 -0.406373 8 7 0 -3.454407 3.839126 0.768236 9 7 0 8.715728 0.915086 -1.614000 10 6 0 -1.588956 -0.201818 -0.159586 11 6 0 -0.887767 -1.552582 0.236310 12 6 0 -1.451276 0.830235 0.993837 13 6 0 -3.075026 -0.471855 -0.479420 14 6 0 -0.810620 -2.524551 -0.954599 15 6 0 0.483440 -1.366500 0.846722 16 6 0 -3.992092 -0.925595 0.469876 17 6 0 -3.577306 -0.279781 -1.771066 18 6 0 2.668604 -0.965382 1.047219 19 6 0 -5.326451 -1.180349 0.199813 20 6 0 -4.910121 -0.520767 -2.096862 21 6 0 -3.111964 2.717471 1.387513 22 6 0 2.414086 -1.305078 2.352747 23 6 0 -5.757913 -0.967275 -1.098607 24 6 0 3.973631 -0.569551 0.487744 25 6 0 -2.647093 3.845551 -0.323753 26 6 0 5.149612 -0.623948 1.255741 27 6 0 4.061818 -0.124090 -0.841538 28 6 0 6.370010 -0.243508 0.721244 29 6 0 5.278244 0.258319 -1.387750 30 6 0 6.443445 0.202182 -0.608644 31 6 0 7.698699 0.595541 -1.164336 32 1 0 -1.514508 -2.006493 1.005635 33 1 0 -0.393943 1.053007 1.138770 34 1 0 -1.861100 0.443840 1.924207 35 1 0 -0.175416 -2.121889 -1.742424 36 1 0 -1.804301 -2.712379 -1.364946 37 1 0 -0.393006 -3.477752 -0.624005 38 1 0 -1.098229 1.253402 -1.371850 39 1 0 -2.897463 0.060243 -2.539993 40 1 0 -5.995949 -1.529665 0.974354 41 1 0 -5.281316 -0.367906 -3.101907 42 1 0 -3.525060 2.339352 2.309695 43 1 0 3.091643 -1.344508 3.190488 44 1 0 -2.654189 4.625198 -1.070053 45 1 0 5.118852 -0.971939 2.280398 46 1 0 3.163759 -0.079823 -1.442406 47 1 0 7.267185 -0.292163 1.325418 48 1 0 5.330423 0.601061 -2.413635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438547 0.000000 3 F 8.766023 4.692076 0.000000 4 O 4.658970 4.301508 6.322285 0.000000 5 N 5.107919 3.681794 6.277832 2.954147 0.000000 6 N 2.568414 5.366925 8.773969 3.194983 4.851472 7 N 5.977104 4.826760 6.666133 2.817157 1.361219 8 N 7.178295 5.077753 6.568872 4.824276 2.193064 9 N 9.363384 12.912429 15.920034 9.661079 11.164225 10 C 3.884305 2.915585 5.698309 1.419056 2.504280 11 C 2.844278 3.116767 6.393238 2.409753 3.874178 12 C 3.698307 2.998219 6.427556 2.421244 1.459822 13 C 5.035252 2.384290 4.154510 2.432823 2.965718 14 C 3.931042 4.112347 6.401922 2.845961 5.074655 15 C 1.762389 4.168733 7.870791 3.062867 4.337568 16 C 5.238371 1.364819 3.600419 3.753457 3.539150 17 C 6.282431 3.627584 3.624692 2.757762 3.710085 18 C 2.548706 6.290113 10.033239 4.474699 5.705926 19 C 6.538259 2.337946 2.354297 4.885327 4.586795 20 C 7.421725 4.120170 2.365016 4.148186 4.720261 21 C 5.980975 3.903492 6.223461 4.233542 1.345328 22 C 1.721696 6.025616 10.188364 5.204515 5.912767 23 C 7.500118 3.592664 1.356895 5.004132 5.061775 24 C 3.993101 7.679464 11.211369 5.284830 6.670124 25 C 7.110663 5.481239 6.794332 4.066781 2.101783 26 C 4.711779 8.758357 12.507624 6.653456 7.797969 27 C 4.999284 8.133377 11.188608 5.021991 6.764150 28 C 6.088239 10.042849 13.629994 7.587060 8.824819 29 C 6.315842 9.501453 12.425608 6.199593 7.922928 30 C 6.785536 10.384429 13.600011 7.397867 8.887078 31 C 8.209047 11.777897 14.870776 8.625758 10.126888 32 H 2.762520 2.360415 6.094684 3.318326 4.148259 33 H 3.299048 3.916141 7.480888 2.614119 2.075502 34 H 3.435499 2.343588 6.384621 3.369091 2.062766 35 H 4.418545 4.976612 6.954216 2.568434 5.247208 36 H 4.789451 3.916871 5.467179 3.137206 5.233330 37 H 3.820649 4.611319 7.084872 3.872558 5.978625 38 H 5.249658 4.653117 6.450556 0.974580 2.467148 39 H 6.509536 4.509541 4.500823 2.341450 3.896451 40 H 6.931288 2.568541 2.614918 5.856907 5.288767 41 H 8.376755 5.202200 2.606625 4.762005 5.508192 42 H 5.884828 3.524711 6.228278 4.902851 2.134466 43 H 2.451151 6.827174 11.139427 6.247220 6.732622 44 H 8.044703 6.486154 7.317844 4.668221 3.141941 45 H 4.437146 8.715810 12.723265 7.138723 8.034098 46 H 4.943455 7.536890 10.286473 4.104052 6.118898 47 H 6.779612 10.888061 14.611918 8.621029 9.724812 48 H 7.139292 9.988867 12.563916 6.355480 8.231675 6 7 8 9 10 6 N 0.000000 7 N 5.146112 0.000000 8 N 6.999898 2.254239 0.000000 9 N 7.631998 10.782867 12.741163 0.000000 10 C 3.275379 3.027940 4.546426 10.466580 0.000000 11 C 2.508840 4.505874 5.995089 10.086632 1.572565 12 C 3.615804 2.451478 3.621720 10.496474 1.553858 13 C 4.720328 3.507018 4.503902 11.926137 1.543897 14 C 3.048715 5.455279 7.103108 10.149739 2.575449 15 C 1.297482 4.933524 6.527736 8.889957 2.581466 16 C 5.560476 4.400567 4.804236 13.008432 2.587496 17 C 5.559530 3.799437 4.840305 12.351966 2.560563 18 C 1.383085 6.048619 7.787964 6.869203 4.490682 19 C 6.890581 5.336537 5.387279 14.313055 3.880150 20 C 6.891468 4.838158 5.416323 13.709798 3.858096 21 C 6.092621 2.206035 1.326228 12.334989 3.638038 22 C 2.316402 6.522097 7.963210 7.770129 4.853179 23 C 7.437694 5.489922 5.647365 14.604629 4.341415 24 C 2.466518 6.774259 8.642387 5.395272 5.612186 25 C 6.450230 1.323899 1.358027 11.805340 4.186622 26 C 3.754514 7.953577 9.704939 4.829205 6.898525 27 C 2.856796 6.595672 8.648242 4.830679 5.692306 28 C 4.894827 8.822176 10.639045 3.506864 8.007667 29 C 4.243164 7.615632 9.681407 3.506968 6.991319 30 C 5.097705 8.676991 10.634408 2.585003 8.055081 31 C 6.492710 9.812170 11.774866 1.157002 9.375811 32 H 3.327704 5.025649 6.163670 10.956999 2.149450 33 H 2.989289 2.743524 4.155261 9.517503 2.165265 34 H 4.092109 3.318707 3.924648 11.162897 2.198439 35 H 2.845582 5.367819 7.251820 9.396390 2.861842 36 H 4.090517 5.601395 7.084881 11.130657 2.793239 37 H 3.257795 6.450191 8.052776 10.161010 3.518199 38 H 3.839080 1.969966 4.100915 9.822772 1.956543 39 H 5.352333 3.637369 5.053170 11.681370 2.728956 40 H 7.613294 6.168738 5.943554 15.136374 4.740315 41 H 7.633694 5.407935 6.001227 14.134255 4.724232 42 H 6.440574 3.234913 2.151838 12.932934 4.037746 43 H 3.358766 7.375632 8.694144 7.734288 5.868283 44 H 7.156394 2.103877 2.153500 11.972293 5.026306 45 H 4.111289 8.354370 9.946545 5.627140 7.179227 46 H 2.488723 5.861021 8.002826 5.643017 4.924308 47 H 5.855869 9.766170 11.503501 3.492264 8.980236 48 H 4.871533 7.757535 9.888509 3.492608 7.321418 11 12 13 14 15 11 C 0.000000 12 C 2.563046 0.000000 13 C 2.542506 2.549997 0.000000 14 C 1.539136 3.932102 3.093039 0.000000 15 C 1.512428 2.930941 3.901503 2.502086 0.000000 16 C 3.175609 3.132606 1.395726 3.835042 4.512959 17 C 3.589318 3.660168 1.399117 3.655156 4.952114 18 C 3.694611 4.494496 5.963512 4.306191 2.230702 19 C 4.454414 4.437331 2.456061 4.851008 5.848760 20 C 4.763157 4.831277 2.446648 4.703809 6.202456 21 C 4.950320 2.544509 3.695755 6.185504 5.467925 22 C 3.929732 4.620305 6.232638 4.777486 2.449342 23 C 5.083592 5.114341 2.797627 5.188598 6.549670 24 C 4.966161 5.625402 7.115371 5.365765 3.597974 25 C 5.705150 3.501164 4.341354 6.659489 6.191585 26 C 6.192863 6.764242 8.407056 6.634927 4.742556 27 C 5.263149 5.888425 7.154482 5.432830 4.147119 28 C 7.390816 7.899350 9.523782 7.718358 5.994043 29 C 6.628471 7.161388 8.434176 6.708669 5.533809 30 C 7.585500 8.080162 9.543181 7.757333 6.332496 31 C 8.961230 9.403980 10.848115 9.065730 7.742991 32 H 1.091192 2.837457 2.644942 2.146244 2.103959 33 H 2.801319 1.090223 3.483094 4.165901 2.590194 34 H 2.789637 1.087588 2.844211 4.266424 3.152011 35 H 2.178748 4.222555 3.567286 1.089169 2.776397 36 H 2.179263 4.270667 2.723756 1.091360 3.454943 37 H 2.165920 4.721874 4.031073 1.091919 2.718195 38 H 3.240990 2.429029 2.771402 3.811790 3.779898 39 H 3.787867 3.895163 2.135560 3.680971 4.993590 40 H 5.161274 5.120894 3.429900 5.621236 6.482700 41 H 5.643618 5.734097 3.428697 5.408251 7.058420 42 H 5.138228 2.882620 3.985546 6.456109 5.651699 43 H 4.960460 5.494806 7.228938 5.813940 3.506628 44 H 6.556812 4.484236 5.148388 7.384509 7.029877 45 H 6.371414 6.933229 8.660619 6.930689 4.868074 46 H 4.626226 5.297361 6.324829 4.691517 3.752300 47 H 8.323344 8.796663 10.500050 8.685215 6.884950 48 H 7.094102 7.593077 8.691600 7.043482 6.163965 16 17 18 19 20 16 C 0.000000 17 C 2.368743 0.000000 18 C 6.685789 6.886521 0.000000 19 C 1.385045 2.784761 8.042712 0.000000 20 C 2.755868 1.393058 8.217055 2.425509 0.000000 21 C 3.858577 4.379119 6.862519 4.637628 5.085315 22 C 6.687923 7.345328 1.372799 8.035334 8.605706 23 C 2.362203 2.383253 8.695444 1.384721 1.383703 24 C 7.973695 7.886878 1.474038 9.324565 9.252222 25 C 5.020230 4.469718 7.299402 5.719506 5.227805 26 C 9.180377 9.243328 2.513058 10.543836 10.604189 27 C 8.199249 7.697044 2.493235 9.504720 9.068014 28 C 10.387568 10.254853 3.785204 11.745500 11.630130 29 C 9.528460 8.880160 3.773161 10.818950 10.242684 30 C 10.551564 10.099454 4.284217 11.878361 11.473487 31 C 11.902062 11.326191 5.712208 13.216249 12.692442 32 H 2.755685 3.866102 4.310924 3.982810 4.833535 33 H 4.160404 4.514119 3.668987 5.495376 5.774248 34 H 2.920883 4.138120 4.824233 4.197641 5.137703 35 H 4.570821 3.868726 4.148260 5.584975 5.010653 36 H 3.368323 3.037436 5.373771 4.147424 3.871044 37 H 4.545712 4.656451 4.298656 5.504146 5.596195 38 H 4.063794 2.942082 4.996391 5.125537 4.266595 39 H 3.351030 1.081227 6.700828 3.865952 2.141198 40 H 2.152868 3.866442 8.683213 1.081741 3.410171 41 H 3.838067 2.163921 8.987405 3.400508 1.082251 42 H 3.776630 4.849247 7.132782 4.481619 5.432902 43 H 7.599770 8.380068 2.217274 8.935066 9.626154 44 H 5.913769 5.040077 8.004345 6.515974 5.711788 45 H 9.289211 9.618556 2.743081 10.652542 10.951907 46 H 7.455089 6.752034 2.688424 8.717322 8.112353 47 H 11.309487 11.277915 4.655918 12.674997 12.651128 48 H 9.876973 8.974209 4.638592 11.116317 10.306677 21 22 23 24 25 21 C 0.000000 22 C 6.902884 0.000000 23 C 5.172929 8.877360 0.000000 24 C 7.862554 2.539963 9.868011 0.000000 25 C 2.101690 7.701180 5.782810 7.999102 0.000000 26 C 8.912692 3.024973 11.164001 1.405600 9.124683 27 C 8.031581 3.783281 9.859217 1.404708 7.812531 28 C 9.955859 4.408862 12.285039 2.429703 9.955931 29 C 9.173063 4.963762 11.107764 2.429993 8.764205 30 C 10.080534 5.222777 12.267063 2.810271 9.797611 31 C 11.308623 6.626414 13.547218 4.238271 10.876790 32 H 5.001353 4.211952 4.849154 5.696725 6.107081 33 H 3.196866 3.862555 6.153013 4.704491 3.874785 34 H 2.649925 4.638919 5.129698 6.093806 4.152439 35 H 6.468324 4.913565 5.736890 4.959636 6.613029 36 H 6.226499 5.796251 4.329823 6.434957 6.693343 37 H 7.058309 4.632637 5.942219 5.362940 7.668235 38 H 3.716545 5.723181 5.169015 5.701317 3.196361 39 H 4.746807 7.349527 3.363861 7.534969 4.393514 40 H 5.150363 8.525203 2.161044 10.027518 6.464740 41 H 5.863492 9.478964 2.144668 9.928762 5.693022 42 H 1.078908 6.968298 5.247470 8.246913 3.158245 43 H 7.631194 1.078169 9.841406 2.946741 8.498217 44 H 3.144615 8.518869 6.396067 8.563886 1.079287 45 H 9.063957 2.726166 11.389544 2.164961 9.502616 46 H 7.430881 4.057887 8.972290 2.149699 7.101123 47 H 10.806872 5.063001 13.265928 3.409713 10.868917 48 H 9.497464 5.903963 11.275645 3.410164 8.862002 26 27 28 29 30 26 C 0.000000 27 C 2.414899 0.000000 28 C 1.385566 2.790035 0.000000 29 C 2.789801 1.387183 2.427270 0.000000 30 C 2.415041 2.415127 1.404504 1.402802 0.000000 31 C 3.720453 3.721420 2.454553 2.454025 1.428001 32 H 6.810615 6.168542 8.084220 7.549778 8.415055 33 H 5.792829 5.016073 6.899734 6.260075 7.108251 34 H 7.122998 6.561467 8.346899 7.872338 8.685574 35 H 6.291959 4.770424 7.241586 5.961005 7.106059 36 H 7.719226 6.433083 8.790158 7.680365 8.780204 37 H 6.511394 5.580307 7.616325 6.834077 7.763968 38 H 7.033079 5.367011 7.899137 6.453669 7.652738 39 H 8.923628 7.165914 9.829241 8.258878 9.539540 40 H 11.185841 10.316578 12.435240 11.656922 12.658740 41 H 11.307472 9.615762 12.263171 10.716100 12.000475 42 H 9.227237 8.576685 10.349238 9.772407 10.604494 43 H 2.915080 4.322950 4.249360 5.320766 5.297191 44 H 9.688248 8.228772 10.409092 9.060576 10.126347 45 H 1.082573 3.403330 2.127667 3.872241 3.388166 46 H 3.394066 1.081440 3.871462 2.142049 3.395737 47 H 2.144540 3.872767 1.082736 3.408842 2.159518 48 H 3.872681 2.146320 3.409032 1.082882 2.157757 31 32 33 34 35 31 C 0.000000 32 H 9.816443 0.000000 33 H 8.426413 3.260971 0.000000 34 H 10.047481 2.639703 1.772159 0.000000 35 H 8.349868 3.059136 4.292900 4.782121 0.000000 36 H 10.064273 2.490364 4.736649 4.558890 1.773256 37 H 9.075206 2.465380 4.861600 4.901792 1.771036 38 H 8.823933 4.056185 2.615222 3.478700 3.518735 39 H 10.698487 4.330755 4.559220 4.598943 3.578736 40 H 14.022620 4.506845 6.170875 4.679094 6.450598 41 H 13.159150 5.809107 6.624859 6.133404 5.567304 42 H 11.877817 4.962787 3.581849 2.551535 6.895103 43 H 6.629725 5.140859 4.701801 5.415839 5.967547 44 H 11.109874 7.041780 4.769502 5.203685 7.219388 45 H 4.580261 6.833505 5.982862 7.130991 6.747944 46 H 4.593378 5.620600 4.539055 6.071039 3.925574 47 H 2.678264 8.953174 7.780566 9.177463 8.255414 48 H 2.677594 8.083553 6.752200 8.399976 6.178935 36 37 38 39 40 36 H 0.000000 37 H 1.768203 0.000000 38 H 4.028152 4.841532 0.000000 39 H 3.203619 4.739274 2.454675 0.000000 40 H 4.943789 6.143514 6.102277 4.947631 0.000000 41 H 4.539078 6.301327 4.808322 2.486326 4.298406 42 H 6.479505 7.228766 4.541207 5.395154 4.780975 43 H 6.825930 5.589621 6.717075 8.407207 9.355739 44 H 7.392517 8.424351 3.725734 4.801949 7.295841 45 H 8.015467 6.715298 7.546069 9.410785 11.205160 46 H 5.622986 4.986609 4.466208 6.161390 9.583476 47 H 9.766646 8.522133 8.924359 10.880517 13.325366 48 H 7.936178 7.252387 6.545108 8.246609 12.012708 41 42 43 44 45 41 H 0.000000 42 H 6.300724 0.000000 43 H 10.519241 7.624131 0.000000 44 H 5.996775 4.172074 9.316875 0.000000 45 H 11.725936 9.256496 2.253143 10.147592 0.000000 46 H 8.611401 8.041826 4.802951 7.491621 4.298550 47 H 13.306834 11.151960 4.692661 11.329271 2.447328 48 H 10.678091 10.185827 6.340629 9.041732 4.955102 46 47 48 46 H 0.000000 47 H 4.954195 0.000000 48 H 2.470085 4.304580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702486 0.0616019 0.0586410 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 3073.0682297273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= -0.000065 0.000021 0.000033 Rot= 1.000000 -0.000039 -0.000002 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1284 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2598 204. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482764 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 0.000022093 0.000000962 0.000013148 2 9 0.000002015 -0.000007300 0.000010312 3 9 -0.000016356 0.000000091 -0.000003382 4 8 -0.000038131 0.000001912 0.000007012 5 7 -0.000015025 0.000040624 0.000005528 6 7 -0.000005829 0.000015254 -0.000002806 7 7 -0.000002895 0.000015754 0.000017966 8 7 -0.000026752 0.000013403 0.000009131 9 7 0.000022168 -0.000012807 -0.000011697 10 6 0.000005610 -0.000027055 -0.000009006 11 6 0.000000084 0.000027745 0.000011444 12 6 -0.000009937 -0.000022528 -0.000016362 13 6 0.000014806 0.000000249 0.000034801 14 6 -0.000003368 0.000013919 0.000020562 15 6 -0.000009489 -0.000003279 -0.000040610 16 6 0.000026179 0.000008788 -0.000033406 17 6 0.000004386 0.000003694 0.000000801 18 6 0.000040551 0.000012381 0.000005356 19 6 -0.000036284 0.000002225 -0.000030758 20 6 0.000006208 0.000006465 -0.000009254 21 6 0.000028323 -0.000027924 0.000011825 22 6 -0.000024651 -0.000016149 -0.000014726 23 6 0.000012940 -0.000011908 0.000042231 24 6 -0.000028924 -0.000008643 -0.000011090 25 6 0.000031412 -0.000024325 -0.000034037 26 6 -0.000016044 0.000006937 -0.000003382 27 6 -0.000001517 -0.000022595 0.000047057 28 6 0.000013311 0.000005590 -0.000026282 29 6 0.000007684 0.000006285 -0.000016994 30 6 0.000014716 -0.000018921 0.000013903 31 6 -0.000023634 0.000036564 0.000005798 32 1 -0.000004147 -0.000008039 -0.000000390 33 1 0.000000204 0.000010883 0.000008082 34 1 0.000006657 -0.000009013 0.000001349 35 1 0.000000473 -0.000001353 -0.000006718 36 1 -0.000006345 0.000000463 -0.000005088 37 1 0.000006514 -0.000005350 -0.000007035 38 1 0.000011897 -0.000001963 0.000010275 39 1 -0.000006510 0.000000065 -0.000006768 40 1 0.000005759 -0.000000828 0.000002837 41 1 0.000005425 0.000003562 0.000003628 42 1 0.000002534 -0.000007902 0.000005893 43 1 -0.000007564 -0.000006341 0.000001791 44 1 -0.000002143 0.000004304 0.000005009 45 1 0.000003792 0.000003778 -0.000000641 46 1 -0.000006182 0.000004861 -0.000007824 47 1 -0.000005182 -0.000000983 -0.000004966 48 1 0.000001172 -0.000001552 0.000007484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047057 RMS 0.000016034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035784 RMS 0.000009198 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= -1.51D-07 DEPred=-1.83D-07 R= 8.23D-01 Trust test= 8.23D-01 RLast= 6.46D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00251 0.00316 0.00619 0.00729 Eigenvalues --- 0.00856 0.00895 0.01220 0.01484 0.01531 Eigenvalues --- 0.01620 0.01666 0.01757 0.01927 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 0.02390 0.02472 0.02497 0.02911 Eigenvalues --- 0.03621 0.03973 0.04732 0.04894 0.05210 Eigenvalues --- 0.05377 0.05491 0.05546 0.05643 0.05965 Eigenvalues --- 0.07079 0.07763 0.08380 0.09477 0.13121 Eigenvalues --- 0.15139 0.15747 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16008 Eigenvalues --- 0.16016 0.16026 0.16090 0.16148 0.16926 Eigenvalues --- 0.17614 0.18752 0.19324 0.21006 0.22024 Eigenvalues --- 0.22450 0.22813 0.23437 0.23643 0.23957 Eigenvalues --- 0.24171 0.24412 0.24720 0.24930 0.24987 Eigenvalues --- 0.24997 0.25050 0.25280 0.25685 0.25936 Eigenvalues --- 0.26740 0.27008 0.27687 0.28589 0.30008 Eigenvalues --- 0.30794 0.31270 0.32335 0.33102 0.34572 Eigenvalues --- 0.34687 0.34748 0.34848 0.35027 0.35247 Eigenvalues --- 0.35441 0.35632 0.35642 0.35655 0.35732 Eigenvalues --- 0.35789 0.35815 0.35991 0.36108 0.36273 Eigenvalues --- 0.36346 0.38207 0.40866 0.41030 0.41440 Eigenvalues --- 0.42164 0.42688 0.43911 0.45034 0.45612 Eigenvalues --- 0.45728 0.46457 0.46996 0.47277 0.47488 Eigenvalues --- 0.47557 0.48144 0.48566 0.49776 0.50718 Eigenvalues --- 0.51203 0.52833 0.53364 0.54255 0.60853 Eigenvalues --- 0.62669 0.65358 1.30014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.17531325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17619 0.39096 -0.30222 -0.25428 -0.19460 RFO-DIIS coefs: 0.09160 0.09159 0.02463 -0.02372 -0.00016 Iteration 1 RMS(Cart)= 0.00085114 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33043 0.00001 0.00028 -0.00014 0.00014 3.33057 R2 3.25353 -0.00002 0.00003 -0.00007 -0.00004 3.25349 R3 2.57913 0.00001 0.00008 -0.00004 0.00004 2.57917 R4 2.56416 0.00002 -0.00029 0.00019 -0.00010 2.56406 R5 2.68163 -0.00003 -0.00015 0.00006 -0.00009 2.68153 R6 1.84169 -0.00001 -0.00003 0.00002 -0.00002 1.84167 R7 2.57233 -0.00000 -0.00015 0.00011 -0.00004 2.57229 R8 2.75866 0.00001 -0.00009 0.00009 -0.00000 2.75866 R9 2.54230 -0.00003 0.00021 -0.00017 0.00004 2.54234 R10 2.45188 0.00000 -0.00008 0.00006 -0.00002 2.45186 R11 2.61365 0.00002 0.00003 0.00002 0.00004 2.61369 R12 2.50181 -0.00003 0.00003 -0.00005 -0.00002 2.50179 R13 2.50621 0.00002 -0.00016 0.00015 -0.00001 2.50620 R14 2.56630 0.00003 0.00000 0.00004 0.00004 2.56634 R15 2.18642 0.00002 0.00002 -0.00000 0.00002 2.18644 R16 2.97172 -0.00003 0.00009 -0.00008 0.00000 2.97172 R17 2.93637 -0.00001 0.00001 -0.00001 -0.00000 2.93636 R18 2.91754 -0.00002 0.00009 -0.00013 -0.00004 2.91750 R19 2.90855 -0.00001 0.00001 -0.00004 -0.00002 2.90852 R20 2.85808 -0.00001 -0.00004 0.00002 -0.00002 2.85805 R21 2.06205 0.00001 -0.00005 0.00003 -0.00002 2.06204 R22 2.06022 0.00000 0.00001 -0.00000 0.00000 2.06023 R23 2.05524 0.00000 -0.00002 0.00001 -0.00000 2.05524 R24 2.63754 -0.00002 -0.00006 0.00001 -0.00006 2.63749 R25 2.64395 0.00001 0.00009 -0.00005 0.00004 2.64399 R26 2.05823 0.00000 0.00002 -0.00001 0.00001 2.05824 R27 2.06237 0.00001 -0.00005 0.00004 -0.00001 2.06237 R28 2.06343 0.00001 -0.00002 0.00002 0.00000 2.06343 R29 2.61736 0.00002 -0.00006 0.00006 -0.00000 2.61735 R30 2.63250 -0.00000 -0.00009 0.00005 -0.00004 2.63246 R31 2.04322 0.00000 -0.00001 0.00001 -0.00000 2.04322 R32 2.59421 -0.00000 -0.00003 0.00001 -0.00002 2.59420 R33 2.78553 -0.00002 0.00005 -0.00006 -0.00001 2.78552 R34 2.61674 -0.00003 0.00009 -0.00009 0.00001 2.61675 R35 2.04419 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61482 0.00001 0.00008 -0.00002 0.00005 2.61487 R37 2.04516 -0.00000 0.00003 -0.00002 0.00001 2.04517 R38 2.03884 0.00000 -0.00004 0.00003 -0.00001 2.03883 R39 2.03744 -0.00000 -0.00001 0.00000 -0.00001 2.03744 R40 2.65620 -0.00000 0.00003 -0.00001 0.00002 2.65621 R41 2.65451 -0.00003 0.00008 -0.00008 -0.00000 2.65451 R42 2.03956 0.00000 -0.00004 0.00003 -0.00000 2.03955 R43 2.61834 0.00002 0.00000 0.00002 0.00003 2.61837 R44 2.04577 -0.00000 -0.00004 0.00002 -0.00002 2.04575 R45 2.62140 0.00002 -0.00005 0.00005 -0.00000 2.62139 R46 2.04362 0.00001 -0.00002 0.00002 0.00000 2.04363 R47 2.65413 -0.00002 0.00003 -0.00004 -0.00001 2.65412 R48 2.04607 -0.00001 -0.00001 -0.00001 -0.00001 2.04606 R49 2.65091 -0.00000 0.00003 -0.00001 0.00001 2.65092 R50 2.04635 -0.00001 0.00000 -0.00002 -0.00001 2.04634 R51 2.69853 0.00001 -0.00005 0.00003 -0.00002 2.69851 A1 1.55910 0.00000 -0.00010 0.00007 -0.00003 1.55907 A2 1.88868 -0.00000 -0.00002 0.00001 -0.00001 1.88867 A3 2.10565 -0.00002 -0.00001 0.00004 0.00003 2.10568 A4 1.90569 0.00001 0.00000 -0.00001 -0.00001 1.90568 A5 2.27184 0.00000 0.00001 -0.00003 -0.00002 2.27181 A6 1.96536 -0.00000 0.00000 -0.00000 0.00000 1.96536 A7 1.79800 0.00001 -0.00019 0.00021 0.00002 1.79802 A8 1.79874 -0.00001 -0.00026 0.00024 -0.00002 1.79872 A9 1.87110 0.00001 -0.00009 0.00011 0.00002 1.87112 A10 1.90204 -0.00000 0.00012 -0.00007 0.00005 1.90209 A11 1.92537 -0.00001 0.00021 -0.00022 -0.00001 1.92536 A12 1.92210 -0.00000 -0.00026 0.00020 -0.00006 1.92204 A13 1.90827 0.00000 0.00000 0.00002 0.00002 1.90829 A14 1.93396 0.00001 0.00001 -0.00003 -0.00002 1.93394 A15 1.94979 -0.00000 0.00006 -0.00005 0.00001 1.94980 A16 1.98251 -0.00001 -0.00013 0.00012 -0.00002 1.98249 A17 1.85323 0.00001 -0.00015 0.00010 -0.00005 1.85319 A18 1.92254 0.00001 -0.00015 0.00012 -0.00003 1.92251 A19 1.88769 -0.00000 0.00023 -0.00020 0.00003 1.88772 A20 1.86227 0.00000 0.00017 -0.00010 0.00006 1.86233 A21 1.96105 -0.00001 -0.00006 0.00003 -0.00003 1.96101 A22 1.88642 -0.00001 0.00014 -0.00014 -0.00001 1.88641 A23 1.87168 0.00002 -0.00005 0.00008 0.00004 1.87172 A24 1.89687 0.00002 -0.00013 0.00015 0.00002 1.89689 A25 1.94511 -0.00001 0.00007 -0.00007 -0.00001 1.94510 A26 1.90109 -0.00000 0.00005 -0.00005 -0.00000 1.90109 A27 2.15125 0.00002 0.00013 -0.00004 0.00008 2.15134 A28 2.10923 -0.00001 -0.00006 0.00001 -0.00005 2.10918 A29 2.02267 -0.00001 -0.00007 0.00003 -0.00004 2.02263 A30 1.93418 0.00001 0.00003 0.00000 0.00003 1.93422 A31 1.93261 -0.00000 0.00004 -0.00003 0.00001 1.93262 A32 1.91366 0.00001 -0.00011 0.00009 -0.00002 1.91364 A33 1.89934 -0.00000 0.00004 -0.00004 0.00000 1.89934 A34 1.89513 -0.00001 0.00002 -0.00004 -0.00002 1.89511 A35 1.88791 -0.00000 -0.00002 0.00001 -0.00000 1.88791 A36 1.97706 -0.00000 0.00002 -0.00003 -0.00001 1.97705 A37 2.10112 -0.00002 0.00007 -0.00010 -0.00003 2.10109 A38 2.20432 0.00003 -0.00009 0.00013 0.00004 2.20436 A39 2.08507 -0.00000 -0.00000 -0.00000 -0.00001 2.08506 A40 2.03271 -0.00001 -0.00004 0.00002 -0.00003 2.03269 A41 2.16541 0.00001 0.00005 -0.00002 0.00003 2.16544 A42 2.13605 0.00000 0.00003 -0.00002 0.00001 2.13606 A43 2.06460 0.00001 -0.00004 0.00007 0.00003 2.06464 A44 2.08250 -0.00001 0.00001 -0.00005 -0.00005 2.08245 A45 1.99651 -0.00001 -0.00001 -0.00001 -0.00002 1.99649 A46 2.08290 -0.00001 -0.00000 -0.00001 -0.00001 2.08289 A47 2.20377 0.00002 0.00001 0.00002 0.00003 2.20380 A48 2.04285 0.00000 0.00007 -0.00004 0.00003 2.04288 A49 2.11302 -0.00001 0.00002 -0.00003 -0.00001 2.11301 A50 2.12732 0.00001 -0.00009 0.00007 -0.00002 2.12730 A51 2.06383 0.00000 0.00007 -0.00003 0.00004 2.06387 A52 2.11871 -0.00001 0.00004 -0.00005 -0.00001 2.11870 A53 2.10065 0.00000 -0.00011 0.00008 -0.00003 2.10062 A54 1.92591 -0.00001 0.00014 -0.00013 0.00001 1.92592 A55 2.14713 -0.00000 -0.00008 0.00003 -0.00005 2.14708 A56 2.21013 0.00001 -0.00007 0.00011 0.00004 2.21017 A57 1.92670 0.00001 0.00008 -0.00003 0.00005 1.92675 A58 2.10224 -0.00002 -0.00008 -0.00001 -0.00009 2.10216 A59 2.25424 0.00000 -0.00000 0.00004 0.00003 2.25427 A60 2.06549 0.00000 0.00010 -0.00005 0.00005 2.06554 A61 2.08213 0.00000 0.00006 -0.00003 0.00003 2.08215 A62 2.13556 -0.00001 -0.00016 0.00008 -0.00008 2.13549 A63 2.12109 0.00002 0.00001 0.00005 0.00005 2.12114 A64 2.09429 -0.00001 -0.00004 0.00001 -0.00003 2.09426 A65 2.06780 -0.00001 0.00003 -0.00005 -0.00002 2.06778 A66 1.99642 -0.00001 0.00030 -0.00030 -0.00000 1.99641 A67 2.12698 0.00001 -0.00019 0.00018 -0.00001 2.12697 A68 2.15979 0.00000 -0.00011 0.00012 0.00001 2.15980 A69 2.11240 0.00001 -0.00001 0.00002 0.00001 2.11241 A70 2.10113 0.00000 0.00005 -0.00002 0.00004 2.10117 A71 2.06964 -0.00001 -0.00004 -0.00000 -0.00004 2.06960 A72 2.11191 0.00001 -0.00001 0.00004 0.00003 2.11193 A73 2.07903 -0.00000 -0.00004 0.00003 -0.00002 2.07901 A74 2.09225 -0.00001 0.00005 -0.00006 -0.00001 2.09224 A75 2.09261 0.00001 -0.00005 0.00004 -0.00001 2.09260 A76 2.09699 -0.00000 0.00002 -0.00003 -0.00000 2.09699 A77 2.09358 -0.00000 0.00003 -0.00002 0.00001 2.09360 A78 2.09284 0.00000 -0.00004 0.00002 -0.00002 2.09283 A79 2.09733 0.00000 0.00002 -0.00001 0.00002 2.09734 A80 2.09301 -0.00000 0.00002 -0.00002 0.00000 2.09301 A81 2.08881 -0.00001 0.00008 -0.00007 0.00001 2.08882 A82 2.09652 0.00001 -0.00006 0.00005 -0.00000 2.09651 A83 2.09786 0.00000 -0.00003 0.00002 -0.00001 2.09785 A84 3.14132 -0.00001 -0.00033 0.00013 -0.00020 3.14112 A85 3.14056 0.00004 0.00006 0.00063 0.00069 3.14125 D1 0.00903 -0.00000 0.00009 -0.00020 -0.00011 0.00892 D2 3.11314 0.00000 -0.00003 0.00004 0.00001 3.11315 D3 -0.00583 0.00000 -0.00015 0.00027 0.00012 -0.00571 D4 3.13254 0.00000 0.00004 0.00009 0.00013 3.13267 D5 -2.77789 0.00001 0.00022 -0.00002 0.00020 -2.77769 D6 -0.69792 0.00001 -0.00008 0.00024 0.00017 -0.69775 D7 1.42899 0.00001 0.00015 0.00002 0.00017 1.42917 D8 -3.14081 -0.00001 0.00026 -0.00027 -0.00002 -3.14083 D9 -0.00335 -0.00001 -0.00013 -0.00005 -0.00017 -0.00353 D10 -1.00586 -0.00000 0.00013 0.00001 0.00015 -1.00572 D11 1.08702 0.00000 0.00002 0.00012 0.00014 1.08716 D12 3.13418 -0.00000 0.00012 0.00003 0.00015 3.13434 D13 2.14084 -0.00000 0.00061 -0.00027 0.00034 2.14118 D14 -2.04946 0.00000 0.00050 -0.00016 0.00034 -2.04912 D15 -0.00230 -0.00000 0.00059 -0.00025 0.00035 -0.00195 D16 -0.00025 0.00001 0.00020 -0.00005 0.00015 -0.00010 D17 -3.13689 0.00000 0.00015 -0.00012 0.00004 -3.13685 D18 3.13668 0.00001 -0.00023 0.00020 -0.00003 3.13665 D19 0.00005 0.00000 -0.00028 0.00014 -0.00014 -0.00009 D20 -0.00958 0.00000 -0.00000 0.00007 0.00006 -0.00951 D21 -3.11105 -0.00000 0.00013 -0.00018 -0.00006 -3.11111 D22 0.00504 0.00000 -0.00012 0.00015 0.00003 0.00507 D23 -3.13422 -0.00000 0.00000 -0.00004 -0.00004 -3.13425 D24 0.00599 0.00000 0.00001 0.00013 0.00015 0.00614 D25 -3.13868 0.00000 0.00011 -0.00006 0.00004 -3.13864 D26 0.00365 -0.00000 -0.00018 0.00013 -0.00006 0.00360 D27 3.14006 0.00000 -0.00013 0.00019 0.00006 3.14012 D28 -0.00617 0.00000 0.00010 -0.00017 -0.00006 -0.00624 D29 3.13856 0.00000 0.00001 0.00004 0.00005 3.13861 D30 -0.92099 -0.00000 0.00012 0.00004 0.00015 -0.92084 D31 1.26678 0.00000 -0.00014 0.00025 0.00010 1.26688 D32 -2.97523 0.00000 -0.00011 0.00025 0.00014 -2.97509 D33 -2.98800 0.00000 0.00017 -0.00006 0.00011 -2.98789 D34 -0.80023 0.00001 -0.00009 0.00015 0.00006 -0.80017 D35 1.24094 0.00001 -0.00005 0.00015 0.00010 1.24104 D36 1.16630 -0.00001 0.00032 -0.00016 0.00016 1.16646 D37 -2.92911 -0.00000 0.00006 0.00005 0.00011 -2.92899 D38 -0.88794 -0.00000 0.00010 0.00005 0.00015 -0.88779 D39 1.14246 -0.00001 0.00011 -0.00026 -0.00016 1.14231 D40 -0.94434 -0.00000 0.00007 -0.00020 -0.00013 -0.94447 D41 -3.03951 -0.00000 0.00005 -0.00019 -0.00014 -3.03965 D42 -3.09282 -0.00001 -0.00008 -0.00006 -0.00014 -3.09296 D43 1.10356 0.00000 -0.00012 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-0.00040 0.00005 -0.00036 1.05278 D62 -1.02874 -0.00000 -0.00034 -0.00001 -0.00034 -1.02908 D63 1.92002 0.00000 0.00003 -0.00002 0.00001 1.92004 D64 -1.26429 0.00001 -0.00011 0.00025 0.00014 -1.26415 D65 -2.16091 -0.00000 -0.00012 0.00010 -0.00001 -2.16093 D66 0.93796 0.00000 -0.00026 0.00037 0.00011 0.93807 D67 -0.11587 -0.00000 0.00018 -0.00014 0.00004 -0.11583 D68 2.98300 0.00000 0.00004 0.00013 0.00017 2.98317 D69 0.00709 -0.00000 0.00001 -0.00001 -0.00001 0.00708 D70 -3.13500 -0.00000 0.00010 -0.00009 0.00001 -3.13499 D71 3.13893 -0.00000 -0.00005 0.00002 -0.00004 3.13889 D72 -0.00316 -0.00000 0.00004 -0.00006 -0.00002 -0.00318 D73 3.13505 0.00000 -0.00004 0.00004 0.00001 3.13505 D74 0.00261 0.00000 -0.00004 0.00006 0.00002 0.00263 D75 0.00296 0.00000 0.00002 0.00001 0.00003 0.00299 D76 -3.12947 0.00000 0.00001 0.00003 0.00005 -3.12943 D77 -3.14061 0.00000 0.00002 -0.00000 0.00002 -3.14059 D78 0.00150 0.00000 0.00005 -0.00003 0.00002 0.00152 D79 0.00147 0.00000 -0.00008 0.00008 0.00000 0.00147 D80 -3.13960 0.00000 -0.00005 0.00005 -0.00000 -3.13960 D81 -0.00114 -0.00000 -0.00005 0.00002 -0.00003 -0.00117 D82 -3.14025 -0.00000 0.00003 -0.00004 -0.00000 -3.14026 D83 3.13120 -0.00000 -0.00004 -0.00000 -0.00004 3.13116 D84 -0.00791 -0.00000 0.00004 -0.00005 -0.00001 -0.00793 D85 0.00192 -0.00000 0.00019 -0.00030 -0.00011 0.00181 D86 -3.13609 -0.00000 -0.00002 -0.00010 -0.00012 -3.13622 D87 3.14098 -0.00000 0.00006 -0.00009 -0.00004 3.14094 D88 0.00297 -0.00000 -0.00016 0.00011 -0.00005 0.00292 D89 -3.03863 -0.00001 -0.00127 -0.00018 -0.00145 -3.04008 D90 0.10403 -0.00001 -0.00138 -0.00010 -0.00148 0.10255 D91 0.10561 -0.00001 -0.00113 -0.00040 -0.00153 0.10408 D92 -3.03492 -0.00001 -0.00125 -0.00031 -0.00156 -3.03647 D93 -3.14147 0.00000 -0.00010 0.00009 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00004 -0.00005 -0.00000 0.00059 D95 -0.00040 0.00000 -0.00013 0.00012 -0.00001 -0.00041 D96 -3.14152 0.00000 0.00002 -0.00001 0.00000 -3.14152 D97 3.14133 -0.00000 0.00016 -0.00013 0.00002 3.14135 D98 -0.00074 0.00000 0.00001 0.00000 0.00002 -0.00073 D99 -0.00272 -0.00000 0.00008 -0.00008 -0.00001 -0.00272 D100 3.13840 0.00000 -0.00007 0.00005 -0.00002 3.13839 D101 -3.13635 -0.00000 -0.00013 0.00003 -0.00009 -3.13644 D102 0.01189 -0.00000 -0.00019 0.00001 -0.00018 0.01171 D103 0.00419 -0.00000 -0.00001 -0.00005 -0.00006 0.00413 D104 -3.13075 -0.00000 -0.00008 -0.00007 -0.00015 -3.13090 D105 3.13729 0.00000 0.00010 -0.00002 0.00008 3.13737 D106 -0.00296 0.00000 0.00009 -0.00002 0.00007 -0.00288 D107 -0.00326 0.00000 -0.00001 0.00006 0.00005 -0.00321 D108 3.13967 0.00000 -0.00002 0.00007 0.00004 3.13971 D109 -0.00232 0.00000 0.00003 0.00001 0.00004 -0.00228 D110 -3.14043 -0.00000 -0.00000 -0.00001 -0.00001 -3.14044 D111 3.13274 0.00000 0.00009 0.00004 0.00013 3.13287 D112 -0.00536 0.00000 0.00006 0.00001 0.00007 -0.00528 D113 0.00047 -0.00000 0.00002 -0.00003 -0.00001 0.00046 D114 -3.13995 -0.00000 0.00000 -0.00002 -0.00002 -3.13997 D115 3.14072 -0.00000 0.00003 -0.00004 -0.00001 3.14071 D116 0.00029 -0.00000 0.00002 -0.00003 -0.00001 0.00028 D117 -0.00056 -0.00000 -0.00002 0.00001 -0.00000 -0.00056 D118 3.14150 -0.00000 -0.00001 -0.00003 -0.00003 3.14147 D119 3.13755 0.00000 0.00001 0.00004 0.00005 3.13760 D120 -0.00357 -0.00000 0.00002 -0.00000 0.00002 -0.00355 D121 0.00147 0.00000 -0.00000 -0.00001 -0.00001 0.00146 D122 -3.14059 0.00000 -0.00002 0.00003 0.00002 -3.14057 D123 -3.14128 0.00000 0.00001 -0.00002 -0.00001 -3.14129 D124 -0.00016 0.00000 -0.00000 0.00002 0.00002 -0.00014 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005601 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-9.126184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750009 -1.697570 2.556948 2 9 0 -3.579315 -1.141199 1.752748 3 9 0 -7.060631 -1.208089 -1.392318 4 8 0 -0.920865 0.297255 -1.307732 5 7 0 -2.142366 2.082649 0.703912 6 7 0 1.561954 -1.011864 0.218669 7 7 0 -1.830802 2.806176 -0.406174 8 7 0 -3.453750 3.839257 0.768739 9 7 0 8.715727 0.914831 -1.613963 10 6 0 -1.588996 -0.201916 -0.159685 11 6 0 -0.887830 -1.552743 0.236041 12 6 0 -1.451178 0.829952 0.993885 13 6 0 -3.075090 -0.471834 -0.479402 14 6 0 -0.810624 -2.524535 -0.954994 15 6 0 0.483364 -1.366734 0.846474 16 6 0 -3.992120 -0.925764 0.469794 17 6 0 -3.577459 -0.279455 -1.770992 18 6 0 2.668499 -0.965489 1.047157 19 6 0 -5.326505 -1.180411 0.199760 20 6 0 -4.910285 -0.520298 -2.096758 21 6 0 -3.111381 2.717541 1.387931 22 6 0 2.413948 -1.305518 2.352582 23 6 0 -5.758089 -0.967027 -1.098572 24 6 0 3.973509 -0.569484 0.487786 25 6 0 -2.646646 3.845522 -0.323434 26 6 0 5.149252 -0.622289 1.256275 27 6 0 4.061939 -0.125480 -0.841968 28 6 0 6.369641 -0.241785 0.721768 29 6 0 5.278335 0.256994 -1.388199 30 6 0 6.443292 0.202407 -0.608605 31 6 0 7.698508 0.595858 -1.164293 32 1 0 -1.514629 -2.006718 1.005268 33 1 0 -0.393818 1.052567 1.138873 34 1 0 -1.861068 0.443477 1.924192 35 1 0 -0.175620 -2.121656 -1.742878 36 1 0 -1.804315 -2.712563 -1.365218 37 1 0 -0.392733 -3.477673 -0.624560 38 1 0 -1.098217 1.253415 -1.371702 39 1 0 -2.897679 0.060688 -2.539921 40 1 0 -5.995951 -1.529893 0.974274 41 1 0 -5.281523 -0.367195 -3.101754 42 1 0 -3.524355 2.339428 2.310167 43 1 0 3.091459 -1.345191 3.190344 44 1 0 -2.653710 4.625181 -1.069718 45 1 0 5.118348 -0.968991 2.281353 46 1 0 3.164066 -0.082403 -1.443204 47 1 0 7.266611 -0.289199 1.326333 48 1 0 5.330691 0.598583 -2.414451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438393 0.000000 3 F 8.765979 4.692064 0.000000 4 O 4.659066 4.301517 6.322179 0.000000 5 N 5.107801 3.682130 6.277935 2.954049 0.000000 6 N 2.568462 5.366822 8.773982 3.195009 4.851129 7 N 5.976990 4.827009 6.666177 2.816998 1.361196 8 N 7.178144 5.078286 6.569281 4.824212 2.193081 9 N 9.363429 12.912399 15.920093 9.661215 11.163983 10 C 3.884330 2.915652 5.698294 1.419007 2.504247 11 C 2.844310 3.116707 6.393263 2.409734 3.874124 12 C 3.698210 2.998379 6.427560 2.421248 1.459820 13 C 5.035199 2.384279 4.154519 2.432758 2.965736 14 C 3.931054 4.112315 6.402099 2.845888 5.074609 15 C 1.762462 4.168640 7.870782 3.062895 4.337398 16 C 5.238290 1.364840 3.600406 3.753396 3.539343 17 C 6.282444 3.627582 3.624671 2.757662 3.710011 18 C 2.548729 6.289985 10.033238 4.474769 5.705557 19 C 6.538181 2.337943 2.354288 4.885253 4.586989 20 C 7.421716 4.120157 2.365012 4.148063 4.720219 21 C 5.980814 3.904091 6.223900 4.233526 1.345348 22 C 1.721675 6.025446 10.188298 5.204590 5.912511 23 C 7.500123 3.592689 1.356840 5.004087 5.061909 24 C 3.993115 7.679332 11.211372 5.284886 6.669666 25 C 7.110537 5.481587 6.794466 4.066616 2.101775 26 C 4.711827 8.758061 12.507575 6.653271 7.796761 27 C 4.999298 8.133449 11.188677 5.022348 6.764538 28 C 6.088306 10.042589 13.629942 7.586891 8.823694 29 C 6.315872 9.501498 12.425641 6.199853 7.923178 30 C 6.785581 10.384311 13.599986 7.397877 8.886592 31 C 8.209085 11.777766 14.870722 8.625736 10.126378 32 H 2.762583 2.360250 6.094618 3.318255 4.148227 33 H 3.298868 3.916228 7.480901 2.614221 2.075495 34 H 3.435431 2.343707 6.384541 3.369080 2.062789 35 H 4.418726 4.976528 6.954198 2.568243 5.247004 36 H 4.789381 3.916826 5.467452 3.137323 5.233511 37 H 3.820552 4.611400 7.085289 3.872432 5.978565 38 H 5.249624 4.653194 6.450566 0.974571 2.466992 39 H 6.509622 4.509564 4.500773 2.341377 3.896316 40 H 6.931158 2.568508 2.614929 5.856835 5.289015 41 H 8.376764 5.202190 2.606627 4.761864 5.508098 42 H 5.884594 3.525408 6.228845 4.902839 2.134452 43 H 2.451071 6.826970 11.139323 6.247324 6.732411 44 H 8.044575 6.486462 7.317927 4.668013 3.141927 45 H 4.437248 8.715413 12.723229 7.138417 8.032359 46 H 4.943446 7.537131 10.286602 4.104772 6.120112 47 H 6.779678 10.887693 14.611820 8.620730 9.723267 48 H 7.139311 9.989023 12.563983 6.355909 8.232449 6 7 8 9 10 6 N 0.000000 7 N 5.145742 0.000000 8 N 6.999518 2.254249 0.000000 9 N 7.631982 10.782635 12.740711 0.000000 10 C 3.275310 3.027845 4.546467 10.466583 0.000000 11 C 2.508843 4.505753 5.995113 10.086611 1.572567 12 C 3.615551 2.451478 3.621727 10.496382 1.553856 13 C 4.720287 3.506988 4.504081 11.926166 1.543875 14 C 3.048735 5.455131 7.103184 10.149623 2.575450 15 C 1.297470 4.933323 6.527577 8.889943 2.581440 16 C 5.560415 4.400681 4.804647 13.008428 2.587510 17 C 5.559563 3.799298 4.840386 12.352061 2.560529 18 C 1.383107 6.048251 7.787492 6.869216 4.490632 19 C 6.890547 5.336663 5.387765 14.313067 3.880158 20 C 6.891496 4.838049 5.416483 13.709883 3.858054 21 C 6.092265 2.206026 1.326222 12.334569 3.638131 22 C 2.316401 6.521861 7.962861 7.770190 4.853142 23 C 7.437752 5.489996 5.647760 14.604737 4.341456 24 C 2.466520 6.773793 8.641766 5.395291 5.612111 25 C 6.449837 1.323891 1.358049 11.804996 4.186549 26 C 3.754610 7.952312 9.703336 4.829156 6.898234 27 C 2.856668 6.596129 8.648647 4.830731 5.692488 28 C 4.894894 8.820975 10.637487 3.506782 8.007400 29 C 4.243055 7.615940 9.681648 3.507047 6.991429 30 C 5.097675 8.676475 10.633682 2.585006 8.054977 31 C 6.492661 9.811625 11.774086 1.157014 9.375681 32 H 3.327737 5.025543 6.163730 10.957006 2.149409 33 H 2.988928 2.743582 4.155217 9.517399 2.165278 34 H 4.091932 3.318716 3.924670 11.162854 2.198431 35 H 2.845780 5.367489 7.251678 9.396431 2.861736 36 H 4.090580 5.601514 7.085250 11.130640 2.793389 37 H 3.257614 6.450000 8.052862 10.160563 3.518201 38 H 3.838917 1.969770 4.100805 9.822771 1.956486 39 H 5.352431 3.637143 5.053121 11.681530 2.728944 40 H 7.613227 6.168922 5.944140 15.136351 4.740321 41 H 7.633740 5.407764 6.001309 14.134359 4.724176 42 H 6.440192 3.234886 2.151853 12.932435 4.037848 43 H 3.358771 7.375463 8.693816 7.734433 5.868256 44 H 7.155980 2.103864 2.153523 11.971925 5.026195 45 H 4.111501 8.352567 9.944251 5.627024 7.178825 46 H 2.488470 5.862425 8.004224 5.643099 4.924764 47 H 5.855961 9.764520 11.501357 3.492129 8.979847 48 H 4.871369 7.758455 9.889442 3.492744 7.321668 11 12 13 14 15 11 C 0.000000 12 C 2.562991 0.000000 13 C 2.542505 2.549963 0.000000 14 C 1.539125 3.932051 3.093150 0.000000 15 C 1.512415 2.930804 3.901460 2.502039 0.000000 16 C 3.175589 3.132666 1.395697 3.835103 4.512904 17 C 3.589366 3.660110 1.399139 3.655354 4.952130 18 C 3.694625 4.494239 5.963463 4.306220 2.230714 19 C 4.454412 4.437381 2.456056 4.851114 5.848720 20 C 4.763196 4.831218 2.446657 4.704021 6.202461 21 C 4.950389 2.544511 3.695992 6.185640 5.467784 22 C 3.929708 4.620118 6.232552 4.777440 2.449339 23 C 5.083667 5.114390 2.797690 5.188820 6.549710 24 C 4.966165 5.625104 7.115317 5.365797 3.597969 25 C 5.705060 3.501162 4.341365 6.659390 6.191386 26 C 6.192978 6.763396 8.406843 6.635388 4.742641 27 C 5.263021 5.888774 7.154621 5.432321 4.147017 28 C 7.390902 7.898600 9.523585 7.718724 5.994107 29 C 6.628340 7.161631 8.434264 6.708203 5.533715 30 C 7.585467 8.079879 9.543106 7.757286 6.332472 31 C 8.961172 9.403684 10.848016 9.065648 7.742948 32 H 1.091183 2.837402 2.644835 2.146250 2.103989 33 H 2.801212 1.090225 3.483077 4.165773 2.589973 34 H 2.789613 1.087586 2.844100 4.266409 3.151936 35 H 2.178766 4.222429 3.567241 1.089175 2.776492 36 H 2.179257 4.270771 2.724043 1.091357 3.454897 37 H 2.165897 4.721790 4.031275 1.091921 2.718005 38 H 3.240929 2.428972 2.771409 3.811727 3.779800 39 H 3.787957 3.895115 2.135602 3.681192 4.993662 40 H 5.161242 5.120958 3.429882 5.621300 6.482629 41 H 5.643663 5.734018 3.428706 5.408477 7.058435 42 H 5.138313 2.882565 3.985816 6.456296 5.651535 43 H 4.960416 5.494655 7.228839 5.813857 3.506615 44 H 6.556682 4.484228 5.148358 7.384346 7.029657 45 H 6.371675 6.931987 8.660332 6.931549 4.868280 46 H 4.625973 5.298327 6.325159 4.690471 3.752106 47 H 8.323472 8.795617 10.499753 8.685788 6.885041 48 H 7.093892 7.593683 8.691798 7.042700 6.163820 16 17 18 19 20 16 C 0.000000 17 C 2.368709 0.000000 18 C 6.685714 6.886552 0.000000 19 C 1.385044 2.784735 8.042659 0.000000 20 C 2.755834 1.393037 8.217077 2.425486 0.000000 21 C 3.859060 4.379271 6.862058 4.638162 5.085540 22 C 6.687811 7.345314 1.372790 8.035229 8.605672 23 C 2.362228 2.383285 8.695489 1.384725 1.383732 24 C 7.973614 7.886908 1.474031 9.324508 9.252248 25 C 5.020426 4.469595 7.298980 5.719736 5.227727 26 C 9.180160 9.243233 2.513096 10.543680 10.604127 27 C 8.199332 7.697220 2.493207 9.504786 9.068141 28 C 10.387368 10.254759 3.785245 11.745354 11.630064 29 C 9.528504 8.880282 3.773151 10.818982 10.242764 30 C 10.551471 10.099445 4.284225 11.878289 11.473474 31 C 11.901947 11.326150 5.712206 13.216154 12.692397 32 H 2.755569 3.866048 4.310971 3.982716 4.833476 33 H 4.160437 4.514108 3.668616 5.495409 5.774226 34 H 2.920869 4.137997 4.824039 4.197610 5.137570 35 H 4.570749 3.868721 4.148497 5.584926 5.010652 36 H 3.368444 3.037878 5.373815 4.147586 3.871463 37 H 4.545926 4.656757 4.298471 5.504455 5.596580 38 H 4.063817 2.942068 4.996255 5.125565 4.266571 39 H 3.351012 1.081227 6.700933 3.865925 2.141150 40 H 2.152861 3.866417 8.683119 1.081743 3.410160 41 H 3.838036 2.163899 8.987450 3.400491 1.082255 42 H 3.777202 4.849457 7.132259 4.482279 5.433215 43 H 7.599632 8.380043 2.217278 8.934923 9.626100 44 H 5.913918 5.039897 8.003915 6.516157 5.711646 45 H 9.288931 9.618421 2.743176 10.652356 10.951834 46 H 7.455322 6.752365 2.688368 8.717497 8.112585 47 H 11.309196 11.277738 4.655958 12.674778 12.650998 48 H 9.877110 8.974415 4.638568 11.116417 10.306814 21 22 23 24 25 21 C 0.000000 22 C 6.902522 0.000000 23 C 5.173374 8.877343 0.000000 24 C 7.861963 2.539969 9.868058 0.000000 25 C 2.101688 7.700902 5.782953 7.998551 0.000000 26 C 8.911220 3.024992 11.163970 1.405608 9.123203 27 C 8.031919 3.783321 9.859360 1.404708 7.812992 28 C 9.954454 4.408922 12.285009 2.429729 9.954495 29 C 9.173250 4.963829 11.107869 2.430011 8.764507 30 C 10.079872 5.222842 12.267083 2.810287 9.796968 31 C 11.307921 6.626478 13.547210 4.238278 10.876101 32 H 5.001466 4.211965 4.849129 5.696761 6.107014 33 H 3.196767 3.862279 6.153074 4.704095 3.874813 34 H 2.649948 4.638778 5.129658 6.093574 4.152454 35 H 6.468267 4.913729 5.736920 4.959876 6.612715 36 H 6.226900 5.796168 4.330164 6.435035 6.693528 37 H 7.058459 4.632396 5.942648 5.362737 7.668116 38 H 3.716459 5.723088 5.169078 5.701146 3.196173 39 H 4.746847 7.349591 3.363872 7.535075 4.393268 40 H 5.150976 8.525050 2.161038 10.027422 6.465058 41 H 5.863650 9.478951 2.144680 9.928813 5.692858 42 H 1.078905 6.967846 5.248020 8.246261 3.158250 43 H 7.630839 1.078165 9.841356 2.946788 8.497999 44 H 3.144613 8.518597 6.396154 8.563317 1.079286 45 H 9.061851 2.726189 11.389502 2.164981 9.500504 46 H 7.432109 4.057916 8.972523 2.149690 7.102595 47 H 10.804952 5.063046 13.265836 3.409727 10.866937 48 H 9.498245 5.904032 11.275801 3.410175 8.863006 26 27 28 29 30 26 C 0.000000 27 C 2.414890 0.000000 28 C 1.385580 2.790034 0.000000 29 C 2.789811 1.387182 2.427281 0.000000 30 C 2.415045 2.415121 1.404501 1.402808 0.000000 31 C 3.720449 3.721405 2.454538 2.454017 1.427992 32 H 6.810796 6.168423 8.084372 7.549664 8.415065 33 H 5.791765 5.016502 6.898819 6.260379 7.107919 34 H 7.122258 6.561811 8.346256 7.872597 8.685365 35 H 6.292636 4.770038 7.242157 5.960654 7.106183 36 H 7.719687 6.432708 8.790553 7.680022 8.780236 37 H 6.511863 5.579298 7.616645 6.833147 7.763664 38 H 7.032453 5.367418 7.898554 6.453956 7.652535 39 H 8.923601 7.166169 9.829208 8.259068 9.539591 40 H 11.185652 10.316601 12.435066 11.656920 12.658639 41 H 11.307455 9.615890 12.263143 10.716178 12.000480 42 H 9.225720 8.576922 10.347794 9.772502 10.603777 43 H 2.915085 4.323086 4.249453 5.320947 5.297344 44 H 9.686713 8.229252 10.407577 9.060896 10.125661 45 H 1.082562 3.403328 2.127643 3.872240 3.388141 46 H 3.394057 1.081442 3.871462 2.142043 3.395732 47 H 2.144544 3.872758 1.082729 3.408849 2.159517 48 H 3.872683 2.146322 3.409033 1.082874 2.157757 31 32 33 34 35 31 C 0.000000 32 H 9.816429 0.000000 33 H 8.426084 3.260872 0.000000 34 H 10.047261 2.639677 1.772157 0.000000 35 H 8.349942 3.059160 4.292759 4.782054 0.000000 36 H 10.064277 2.490250 4.736684 4.558951 1.773259 37 H 9.074863 2.465502 4.861355 4.901792 1.771032 38 H 8.823705 4.056089 2.615245 3.478630 3.518531 39 H 10.698501 4.330746 4.559240 4.598848 3.578758 40 H 14.022499 4.506726 6.170906 4.679080 6.450531 41 H 13.159119 5.809058 6.624825 6.133257 5.567308 42 H 11.877060 4.962937 3.581649 2.551497 6.895105 43 H 6.629890 5.140838 4.701588 5.415717 5.967694 44 H 11.109132 7.041673 4.769545 5.203694 7.218994 45 H 4.580224 6.833860 5.981298 7.129858 6.749012 46 H 4.593364 5.620337 4.540244 6.071893 3.924520 47 H 2.678260 8.953386 7.779309 9.176534 8.256195 48 H 2.677584 8.083345 6.752941 8.400552 6.178201 36 37 38 39 40 36 H 0.000000 37 H 1.768200 0.000000 38 H 4.028350 4.841397 0.000000 39 H 3.204106 4.739553 2.454668 0.000000 40 H 4.943859 6.143792 6.102312 4.947606 0.000000 41 H 4.539524 6.301732 4.808274 2.486253 4.298404 42 H 6.479939 7.228994 4.541116 5.395251 4.781740 43 H 6.825794 5.589326 6.717024 8.407271 9.355539 44 H 7.392651 8.424158 3.725528 4.801626 7.296123 45 H 8.016283 6.716385 7.545169 9.410718 11.204942 46 H 5.622156 4.984863 4.467279 6.161819 9.583598 47 H 9.767233 8.522787 8.923531 10.880401 13.325120 48 H 7.935546 7.251010 6.545761 8.246887 12.012772 41 42 43 44 45 41 H 0.000000 42 H 6.300979 0.000000 43 H 10.519211 7.623656 0.000000 44 H 5.996532 4.172087 9.316675 0.000000 45 H 11.725925 9.254339 2.253014 10.145409 0.000000 46 H 8.611612 8.042887 4.803090 7.493154 4.298555 47 H 13.306754 11.150003 4.692713 11.327178 2.447287 48 H 10.678211 10.186481 6.340831 9.042813 4.955093 46 47 48 46 H 0.000000 47 H 4.954188 0.000000 48 H 2.470086 4.304580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702423 0.0616032 0.0586429 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 3073.0756644351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= -0.000012 -0.000051 0.000010 Rot= 1.000000 -0.000029 -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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 447. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3568 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 447. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2442 661. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482774 A.U. after 9 cycles NFock= 9 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 0.000013292 -0.000005302 -0.000015957 2 9 -0.000000229 -0.000003513 0.000002548 3 9 -0.000045122 -0.000004959 -0.000008765 4 8 -0.000020654 0.000003228 -0.000004729 5 7 -0.000022954 0.000056210 0.000039760 6 7 0.000000390 0.000007018 0.000005281 7 7 -0.000010734 0.000007618 -0.000002592 8 7 -0.000016106 0.000010221 -0.000004173 9 7 -0.000008705 0.000005827 -0.000000723 10 6 0.000004427 -0.000039468 0.000016343 11 6 -0.000000260 0.000034963 0.000001647 12 6 -0.000003592 -0.000015787 -0.000024629 13 6 0.000009013 0.000001493 -0.000000545 14 6 -0.000002240 0.000006265 0.000016911 15 6 -0.000010056 0.000001034 -0.000009739 16 6 0.000026364 0.000003342 -0.000007892 17 6 0.000011548 0.000004340 0.000008468 18 6 0.000033320 0.000011943 -0.000001836 19 6 -0.000050882 -0.000000298 -0.000032957 20 6 -0.000020347 -0.000002762 -0.000007328 21 6 0.000029131 -0.000047561 -0.000001643 22 6 -0.000020938 -0.000009000 -0.000002441 23 6 0.000067154 0.000001299 0.000043881 24 6 -0.000019576 -0.000009563 -0.000013151 25 6 0.000032127 -0.000009755 -0.000016066 26 6 -0.000008245 0.000010061 -0.000013290 27 6 -0.000004543 -0.000020217 0.000037919 28 6 -0.000006310 0.000004510 -0.000023997 29 6 0.000009896 0.000004671 -0.000001119 30 6 0.000003816 0.000003429 0.000007756 31 6 0.000020690 -0.000004666 -0.000007408 32 1 0.000001601 -0.000015484 0.000005069 33 1 -0.000000314 0.000009504 0.000007202 34 1 0.000003947 -0.000007034 0.000001866 35 1 -0.000001415 -0.000000811 -0.000001911 36 1 -0.000009259 0.000001640 -0.000006802 37 1 0.000004135 -0.000005781 -0.000008516 38 1 0.000010509 0.000009509 0.000004217 39 1 -0.000003314 0.000001227 -0.000002661 40 1 0.000007131 -0.000000793 0.000003076 41 1 0.000006224 0.000003644 0.000004772 42 1 -0.000000665 -0.000005160 0.000008676 43 1 -0.000001519 -0.000004734 0.000000170 44 1 -0.000003563 0.000005568 0.000004903 45 1 0.000002079 -0.000000065 0.000006498 46 1 -0.000004242 0.000003627 -0.000006932 47 1 -0.000001543 -0.000000191 -0.000002350 48 1 0.000000533 0.000000713 0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067154 RMS 0.000016065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046140 RMS 0.000008214 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= -1.01D-07 DEPred=-9.13D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.44D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00250 0.00328 0.00516 0.00656 Eigenvalues --- 0.00808 0.00887 0.01219 0.01465 0.01488 Eigenvalues --- 0.01616 0.01738 0.01759 0.02008 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 0.02847 0.02924 Eigenvalues --- 0.03634 0.04658 0.04777 0.05129 0.05386 Eigenvalues --- 0.05496 0.05501 0.05646 0.05987 0.06124 Eigenvalues --- 0.07113 0.07805 0.08636 0.09473 0.12970 Eigenvalues --- 0.15037 0.15770 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16022 0.16040 0.16089 0.16170 0.17222 Eigenvalues --- 0.17589 0.18909 0.19400 0.21866 0.22016 Eigenvalues --- 0.22545 0.22846 0.23554 0.23714 0.23975 Eigenvalues --- 0.24397 0.24469 0.24644 0.24913 0.24992 Eigenvalues --- 0.25001 0.25222 0.25412 0.25731 0.26164 Eigenvalues --- 0.26457 0.27015 0.28275 0.28682 0.29839 Eigenvalues --- 0.30983 0.31265 0.31954 0.33244 0.34573 Eigenvalues --- 0.34697 0.34780 0.34856 0.35011 0.35236 Eigenvalues --- 0.35375 0.35629 0.35638 0.35675 0.35765 Eigenvalues --- 0.35785 0.35830 0.35878 0.36112 0.36247 Eigenvalues --- 0.36371 0.38448 0.40971 0.41435 0.42019 Eigenvalues --- 0.42538 0.42852 0.44078 0.45092 0.45475 Eigenvalues --- 0.46098 0.46449 0.47020 0.47330 0.47467 Eigenvalues --- 0.47678 0.48164 0.48546 0.49161 0.50716 Eigenvalues --- 0.51397 0.52961 0.54111 0.55456 0.61287 Eigenvalues --- 0.63638 0.66230 1.31171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.46576329D-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: 2.06292 -0.66946 0.09975 -0.49881 -0.11900 RFO-DIIS coefs: 0.12460 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00169764 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000222 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 3.33057 -0.00001 0.00038 -0.00020 0.00018 3.33075 R2 3.25349 -0.00002 -0.00004 -0.00004 -0.00007 3.25342 R3 2.57917 0.00000 0.00011 -0.00005 0.00006 2.57923 R4 2.56406 0.00005 -0.00034 0.00022 -0.00012 2.56393 R5 2.68153 0.00000 -0.00024 0.00012 -0.00012 2.68141 R6 1.84167 0.00001 -0.00005 0.00004 -0.00001 1.84166 R7 2.57229 0.00001 -0.00012 0.00005 -0.00007 2.57222 R8 2.75866 0.00001 -0.00005 0.00007 0.00001 2.75867 R9 2.54234 -0.00004 0.00016 -0.00013 0.00003 2.54237 R10 2.45186 0.00000 -0.00008 0.00005 -0.00003 2.45183 R11 2.61369 0.00001 0.00007 -0.00000 0.00007 2.61376 R12 2.50179 -0.00002 -0.00000 -0.00003 -0.00003 2.50176 R13 2.50620 0.00003 -0.00008 0.00007 -0.00001 2.50619 R14 2.56634 0.00002 0.00005 0.00001 0.00006 2.56640 R15 2.18644 -0.00001 0.00004 -0.00002 0.00003 2.18647 R16 2.97172 -0.00002 0.00008 -0.00010 -0.00001 2.97171 R17 2.93636 -0.00000 -0.00000 0.00000 0.00000 2.93637 R18 2.91750 -0.00001 -0.00012 0.00006 -0.00006 2.91744 R19 2.90852 -0.00000 -0.00005 0.00001 -0.00003 2.90849 R20 2.85805 -0.00001 -0.00004 -0.00000 -0.00004 2.85801 R21 2.06204 0.00001 -0.00004 0.00002 -0.00002 2.06202 R22 2.06023 0.00000 -0.00000 0.00001 0.00001 2.06023 R23 2.05524 0.00000 0.00000 -0.00001 -0.00000 2.05524 R24 2.63749 -0.00000 -0.00015 0.00007 -0.00008 2.63740 R25 2.64399 -0.00000 0.00010 -0.00004 0.00006 2.64405 R26 2.05824 -0.00000 0.00002 -0.00001 0.00001 2.05826 R27 2.06237 0.00001 -0.00002 0.00003 0.00000 2.06237 R28 2.06343 0.00001 0.00000 0.00001 0.00001 2.06344 R29 2.61735 0.00003 -0.00004 0.00005 0.00001 2.61736 R30 2.63246 0.00001 -0.00011 0.00006 -0.00005 2.63241 R31 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R32 2.59420 0.00000 -0.00004 0.00002 -0.00002 2.59418 R33 2.78552 -0.00002 0.00000 -0.00003 -0.00003 2.78549 R34 2.61675 -0.00003 0.00007 -0.00008 -0.00001 2.61674 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61487 0.00000 0.00013 -0.00006 0.00008 2.61495 R37 2.04517 -0.00001 0.00003 -0.00002 0.00001 2.04517 R38 2.03883 0.00001 -0.00002 0.00002 -0.00001 2.03883 R39 2.03744 0.00000 -0.00002 0.00001 -0.00001 2.03743 R40 2.65621 -0.00001 0.00003 -0.00001 0.00002 2.65624 R41 2.65451 -0.00003 0.00003 -0.00004 -0.00001 2.65450 R42 2.03955 0.00000 -0.00002 0.00001 -0.00001 2.03955 R43 2.61837 0.00001 0.00005 -0.00001 0.00004 2.61840 R44 2.04575 0.00001 -0.00005 0.00003 -0.00002 2.04572 R45 2.62139 0.00002 -0.00003 0.00003 0.00001 2.62140 R46 2.04363 0.00001 -0.00000 0.00001 0.00001 2.04364 R47 2.65412 -0.00002 0.00000 -0.00002 -0.00002 2.65411 R48 2.04606 -0.00000 -0.00003 0.00000 -0.00002 2.04604 R49 2.65092 -0.00001 0.00003 -0.00002 0.00001 2.65094 R50 2.04634 -0.00000 -0.00002 -0.00000 -0.00002 2.04631 R51 2.69851 0.00001 -0.00005 0.00003 -0.00002 2.69849 A1 1.55907 0.00001 -0.00010 0.00006 -0.00004 1.55903 A2 1.88867 0.00001 -0.00002 0.00002 -0.00000 1.88867 A3 2.10568 -0.00002 0.00009 -0.00005 0.00004 2.10572 A4 1.90568 0.00001 -0.00008 0.00008 0.00000 1.90568 A5 2.27181 0.00000 -0.00001 -0.00003 -0.00005 2.27177 A6 1.96536 0.00000 0.00002 -0.00000 0.00001 1.96538 A7 1.79802 0.00000 0.00005 -0.00003 0.00002 1.79804 A8 1.79872 0.00000 -0.00007 0.00004 -0.00004 1.79868 A9 1.87112 0.00000 0.00009 -0.00006 0.00003 1.87115 A10 1.90209 -0.00001 0.00024 -0.00017 0.00008 1.90217 A11 1.92536 -0.00000 0.00001 -0.00001 0.00001 1.92537 A12 1.92204 0.00000 -0.00015 0.00008 -0.00007 1.92197 A13 1.90829 -0.00000 -0.00009 0.00009 0.00000 1.90829 A14 1.93394 0.00000 -0.00010 0.00006 -0.00004 1.93390 A15 1.94980 -0.00001 -0.00000 -0.00001 -0.00001 1.94979 A16 1.98249 -0.00000 0.00000 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0.00003 -3.14056 D78 0.00152 0.00000 0.00005 -0.00003 0.00002 0.00154 D79 0.00147 0.00000 -0.00003 0.00005 0.00002 0.00149 D80 -3.13960 0.00000 -0.00002 0.00003 0.00001 -3.13960 D81 -0.00117 0.00000 -0.00010 0.00006 -0.00004 -0.00121 D82 -3.14026 -0.00000 0.00000 -0.00001 -0.00001 -3.14027 D83 3.13116 0.00000 -0.00010 0.00005 -0.00005 3.13111 D84 -0.00793 -0.00000 -0.00000 -0.00002 -0.00002 -0.00795 D85 0.00181 0.00000 -0.00008 0.00008 0.00001 0.00181 D86 -3.13622 -0.00000 -0.00022 -0.00001 -0.00023 -3.13645 D87 3.14094 0.00000 0.00000 0.00010 0.00011 3.14105 D88 0.00292 -0.00000 -0.00014 0.00002 -0.00013 0.00280 D89 -3.04008 -0.00001 -0.00272 -0.00019 -0.00291 -3.04298 D90 0.10255 -0.00001 -0.00284 -0.00009 -0.00293 0.09962 D91 0.10408 -0.00001 -0.00280 -0.00021 -0.00302 0.10107 D92 -3.03647 -0.00001 -0.00293 -0.00012 -0.00304 -3.03952 D93 -3.14148 0.00000 -0.00007 0.00007 -0.00000 -3.14148 D94 0.00059 -0.00000 0.00003 -0.00003 0.00000 0.00060 D95 -0.00041 0.00000 -0.00008 0.00009 0.00001 -0.00040 D96 -3.14152 0.00000 0.00002 -0.00001 0.00001 -3.14151 D97 3.14135 -0.00000 0.00014 -0.00012 0.00002 3.14137 D98 -0.00073 -0.00000 0.00003 -0.00002 0.00001 -0.00072 D99 -0.00272 -0.00000 0.00004 -0.00005 -0.00002 -0.00274 D100 3.13839 0.00000 -0.00007 0.00005 -0.00002 3.13836 D101 -3.13644 -0.00000 -0.00021 0.00004 -0.00016 -3.13660 D102 0.01171 -0.00000 -0.00036 0.00004 -0.00033 0.01138 D103 0.00413 -0.00000 -0.00008 -0.00005 -0.00014 0.00399 D104 -3.13090 -0.00000 -0.00024 -0.00006 -0.00030 -3.13121 D105 3.13737 0.00000 0.00017 -0.00004 0.00014 3.13751 D106 -0.00288 0.00000 0.00016 -0.00004 0.00012 -0.00277 D107 -0.00321 0.00000 0.00005 0.00006 0.00011 -0.00310 D108 3.13971 0.00000 0.00004 0.00005 0.00009 3.13981 D109 -0.00228 0.00000 0.00006 0.00001 0.00007 -0.00221 D110 -3.14044 -0.00000 -0.00002 0.00000 -0.00002 -3.14045 D111 3.13287 0.00000 0.00022 0.00001 0.00023 3.13310 D112 -0.00528 0.00000 0.00014 0.00001 0.00015 -0.00514 D113 0.00046 -0.00000 0.00000 -0.00002 -0.00001 0.00045 D114 -3.13997 -0.00000 -0.00002 -0.00002 -0.00004 -3.14001 D115 3.14071 0.00000 0.00002 -0.00001 0.00001 3.14071 D116 0.00028 -0.00000 -0.00001 -0.00001 -0.00002 0.00025 D117 -0.00056 0.00000 -0.00000 0.00003 0.00003 -0.00053 D118 3.14147 0.00000 -0.00002 0.00002 -0.00000 3.14146 D119 3.13760 0.00000 0.00007 0.00004 0.00011 3.13772 D120 -0.00355 0.00000 0.00005 0.00003 0.00008 -0.00348 D121 0.00146 -0.00000 -0.00003 -0.00003 -0.00006 0.00141 D122 -3.14057 -0.00000 -0.00001 -0.00002 -0.00002 -3.14059 D123 -3.14129 -0.00000 -0.00000 -0.00002 -0.00003 -3.14132 D124 -0.00014 -0.00000 0.00002 -0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011136 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-9.890753D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750043 -1.698528 2.556679 2 9 0 -3.579521 -1.142141 1.752332 3 9 0 -7.060567 -1.207542 -1.393047 4 8 0 -0.920829 0.297465 -1.307391 5 7 0 -2.142140 2.082452 0.704547 6 7 0 1.561842 -1.011951 0.218543 7 7 0 -1.830338 2.806121 -0.405337 8 7 0 -3.452983 3.839473 0.769795 9 7 0 8.715375 0.915046 -1.614470 10 6 0 -1.589020 -0.201963 -0.159569 11 6 0 -0.887938 -1.552903 0.235895 12 6 0 -1.451294 0.829520 0.994358 13 6 0 -3.075075 -0.471741 -0.479434 14 6 0 -0.810847 -2.524472 -0.955306 15 6 0 0.483296 -1.367086 0.846240 16 6 0 -3.992201 -0.926080 0.469411 17 6 0 -3.577359 -0.278821 -1.771012 18 6 0 2.668422 -0.965705 1.047050 19 6 0 -5.326575 -1.180590 0.199172 20 6 0 -4.910140 -0.519479 -2.096981 21 6 0 -3.110885 2.717563 1.388779 22 6 0 2.413880 -1.306191 2.352347 23 6 0 -5.758112 -0.966646 -1.099079 24 6 0 3.973371 -0.569478 0.487734 25 6 0 -2.645832 3.845705 -0.322385 26 6 0 5.148675 -0.619067 1.257129 27 6 0 4.062221 -0.128514 -0.842997 28 6 0 6.369021 -0.238534 0.722491 29 6 0 5.278547 0.253987 -1.389373 30 6 0 6.443063 0.202512 -0.608898 31 6 0 7.698206 0.595975 -1.164718 32 1 0 -1.514770 -2.006944 1.005045 33 1 0 -0.393938 1.051896 1.139762 34 1 0 -1.861544 0.442814 1.924411 35 1 0 -0.176135 -2.121374 -1.743322 36 1 0 -1.804610 -2.712652 -1.365289 37 1 0 -0.392662 -3.477577 -0.625133 38 1 0 -1.097969 1.253681 -1.370998 39 1 0 -2.897561 0.061598 -2.539801 40 1 0 -5.996057 -1.530409 0.973505 41 1 0 -5.281265 -0.365937 -3.101955 42 1 0 -3.523941 2.339308 2.310917 43 1 0 3.091370 -1.346262 3.190100 44 1 0 -2.652655 4.625502 -1.068522 45 1 0 5.117526 -0.963098 2.283086 46 1 0 3.164694 -0.087837 -1.444924 47 1 0 7.265614 -0.283449 1.327786 48 1 0 5.331201 0.593167 -2.416395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438656 0.000000 3 F 8.766244 4.692054 0.000000 4 O 4.659060 4.301513 6.322085 0.000000 5 N 5.107928 3.682650 6.278127 2.953924 0.000000 6 N 2.568518 5.366849 8.773905 3.194793 4.850878 7 N 5.976937 4.827416 6.666359 2.816782 1.361161 8 N 7.178290 5.079160 6.570001 4.824140 2.193101 9 N 9.363534 12.912468 15.919634 9.660856 11.163616 10 C 3.884447 2.915715 5.698288 1.418944 2.504234 11 C 2.844332 3.116556 6.393283 2.409704 3.874075 12 C 3.698345 2.998552 6.427539 2.421265 1.459828 13 C 5.035327 2.384257 4.154544 2.432687 2.965818 14 C 3.930979 4.111897 6.401946 2.845943 5.074564 15 C 1.762558 4.168703 7.870815 3.062748 4.337315 16 C 5.238534 1.364871 3.600395 3.753320 3.539671 17 C 6.282585 3.627571 3.624654 2.757572 3.709966 18 C 2.548761 6.290098 10.033234 4.474563 5.705267 19 C 6.538455 2.337944 2.354276 4.885179 4.587316 20 C 7.421886 4.120130 2.365013 4.147946 4.720215 21 C 5.981021 3.905010 6.224547 4.233504 1.345365 22 C 1.721637 6.025594 10.188369 5.204391 5.912315 23 C 7.500420 3.592715 1.356774 5.004066 5.062145 24 C 3.993135 7.679409 11.211256 5.284625 6.669274 25 C 7.110520 5.482228 6.794961 4.066433 2.101751 26 C 4.711903 8.757867 12.507411 6.652494 7.794840 27 C 4.999326 8.133842 11.188533 5.022739 6.765896 28 C 6.088410 10.042438 13.629685 7.586147 8.821971 29 C 6.315931 9.501834 12.425369 6.200070 7.924290 30 C 6.785669 10.384397 13.599675 7.397555 8.886227 31 C 8.209172 11.777832 14.870312 8.625382 10.126014 32 H 2.762620 2.359982 6.094731 3.318196 4.148138 33 H 3.298663 3.916245 7.480917 2.614447 2.075492 34 H 3.435912 2.343745 6.384281 3.369067 2.062817 35 H 4.418893 4.976096 6.953645 2.568148 5.246845 36 H 4.789210 3.916168 5.467285 3.137710 5.233656 37 H 3.820303 4.611146 7.085458 3.872387 5.978515 38 H 5.249508 4.653306 6.450634 0.974563 2.466788 39 H 6.509775 4.509597 4.500708 2.341354 3.896191 40 H 6.931419 2.568457 2.614956 5.856753 5.289402 41 H 8.376910 5.202166 2.606641 4.761719 5.508010 42 H 5.884850 3.526414 6.229544 4.902802 2.134426 43 H 2.450944 6.827124 11.139403 6.247159 6.732286 44 H 8.044489 6.487064 7.318429 4.667781 3.141895 45 H 4.437412 8.715067 12.723194 7.137386 8.029316 46 H 4.943449 7.537801 10.286515 4.105956 6.123142 47 H 6.779771 10.887357 14.611514 8.619714 9.720687 48 H 7.139351 9.989521 12.563666 6.356509 8.234626 6 7 8 9 10 6 N 0.000000 7 N 5.145269 0.000000 8 N 6.999191 2.254269 0.000000 9 N 7.631926 10.781941 12.739935 0.000000 10 C 3.275207 3.027739 4.546568 10.466375 0.000000 11 C 2.508855 4.505595 5.995183 10.086538 1.572560 12 C 3.615508 2.451484 3.621741 10.496403 1.553857 13 C 4.720170 3.507027 4.504437 11.925863 1.543844 14 C 3.048818 5.455002 7.103285 10.149567 2.575422 15 C 1.297453 4.933053 6.527511 8.889901 2.581406 16 C 5.560369 4.400927 4.805360 13.008259 2.587516 17 C 5.559424 3.799213 4.840611 12.351564 2.560497 18 C 1.383142 6.047722 7.787054 6.869248 4.490550 19 C 6.890508 5.336943 5.388598 14.312839 3.880171 20 C 6.891352 4.838022 5.416843 13.709317 3.858008 21 C 6.092053 2.206014 1.326219 12.334059 3.638281 22 C 2.316391 6.521452 7.962564 7.770352 4.853066 23 C 7.437735 5.490215 5.648460 14.604391 4.341515 24 C 2.466520 6.773130 8.641131 5.395338 5.611975 25 C 6.449337 1.323875 1.358082 11.804037 4.186523 26 C 3.754782 7.949990 9.700752 4.829175 6.897647 27 C 2.856435 6.597415 8.650104 4.830739 5.692889 28 C 4.895009 8.818811 10.635043 3.506781 8.006858 29 C 4.242863 7.616952 9.682837 3.507059 6.991693 30 C 5.097637 8.675794 10.632969 2.585011 8.054803 31 C 6.492595 9.810941 11.773344 1.157030 9.375478 32 H 3.327783 5.025372 6.163815 10.956996 2.149371 33 H 2.988843 2.743699 4.155144 9.517568 2.165328 34 H 4.092175 3.318722 3.924680 11.163238 2.198404 35 H 2.846102 5.367196 7.251564 9.396563 2.861582 36 H 4.090710 5.601698 7.085623 11.130695 2.793528 37 H 3.257482 6.449813 8.052988 10.160230 3.518192 38 H 3.838532 1.969502 4.100660 9.822203 1.956423 39 H 5.352312 3.636937 5.053144 11.680963 2.728965 40 H 7.613187 6.169272 5.945113 15.136186 4.740317 41 H 7.633555 5.407643 6.001545 14.133630 4.724109 42 H 6.440044 3.234848 2.151880 12.932055 4.037980 43 H 3.358775 7.375138 8.693577 7.734781 5.868198 44 H 7.155376 2.103846 2.153550 11.970700 5.026125 45 H 4.111888 8.349099 9.940240 5.626978 7.177998 46 H 2.488020 5.865670 8.007646 5.643100 4.925745 47 H 5.856121 9.761430 11.497746 3.492143 8.979054 48 H 4.871075 7.760745 9.892027 3.492754 7.322223 11 12 13 14 15 11 C 0.000000 12 C 2.562923 0.000000 13 C 2.542474 2.549903 0.000000 14 C 1.539107 3.932000 3.093038 0.000000 15 C 1.512393 2.930812 3.901418 2.501983 0.000000 16 C 3.175513 3.132715 1.395654 3.834799 4.512933 17 C 3.589421 3.660033 1.399171 3.655394 4.952095 18 C 3.694654 4.494182 5.963381 4.306332 2.230741 19 C 4.454376 4.437416 2.456059 4.850839 5.848768 20 C 4.763233 4.831128 2.446671 4.704001 6.202431 21 C 4.950506 2.544507 3.696372 6.185777 5.467801 22 C 3.929662 4.620062 6.232490 4.777410 2.449331 23 C 5.083743 5.114428 2.797781 5.188730 6.549794 24 C 4.966173 5.625021 7.115164 5.365921 3.597962 25 C 5.704983 3.501158 4.341572 6.659348 6.191148 26 C 6.193195 6.762178 8.406392 6.636365 4.742797 27 C 5.262791 5.890038 7.154787 5.431392 4.146840 28 C 7.391062 7.897594 9.523128 7.719522 5.994222 29 C 6.628113 7.162693 8.434315 6.707382 5.533558 30 C 7.585430 8.079880 9.542869 7.757297 6.332447 31 C 8.961097 9.403696 10.847728 9.065596 7.742898 32 H 1.091175 2.837194 2.644821 2.146233 2.104022 33 H 2.801069 1.090228 3.483068 4.165757 2.589820 34 H 2.789602 1.087586 2.843860 4.266323 3.152216 35 H 2.178790 4.222404 3.566869 1.089182 2.776622 36 H 2.179242 4.270801 2.724060 1.091358 3.454841 37 H 2.165881 4.721709 4.031330 1.091926 2.717796 38 H 3.240854 2.428923 2.771447 3.811782 3.779546 39 H 3.788098 3.895084 2.135667 3.681407 4.993657 40 H 5.161149 5.120993 3.429861 5.620932 6.482661 41 H 5.643710 5.733898 3.428715 5.408513 7.058379 42 H 5.138437 2.882473 3.986168 6.456427 5.651601 43 H 4.960335 5.494643 7.228784 5.813765 3.506588 44 H 6.556555 4.484220 5.148529 7.384254 7.029340 45 H 6.372164 6.929914 8.659773 6.933303 4.868657 46 H 4.625516 5.300848 6.325684 4.688480 3.751774 47 H 8.323710 8.793996 10.499112 8.686997 6.885201 48 H 7.093515 7.595482 8.692026 7.041251 6.163567 16 17 18 19 20 16 C 0.000000 17 C 2.368656 0.000000 18 C 6.685741 6.886440 0.000000 19 C 1.385049 2.784702 8.042702 0.000000 20 C 2.755777 1.393011 8.216974 2.425449 0.000000 21 C 3.859804 4.379520 6.861751 4.638970 5.085891 22 C 6.687885 7.345238 1.372779 8.035334 8.605621 23 C 2.362255 2.383334 8.695536 1.384720 1.383772 24 C 7.973571 7.886694 1.474016 9.324469 9.252028 25 C 5.020914 4.469673 7.298378 5.720318 5.227917 26 C 9.179889 9.242785 2.513155 10.543503 10.603761 27 C 8.199526 7.697206 2.493159 9.504866 9.067999 28 C 10.387092 10.254250 3.785307 11.745140 11.629610 29 C 9.528609 8.880124 3.773137 10.818969 10.242476 30 C 10.551361 10.099062 4.284252 11.878146 11.473051 31 C 11.901791 11.325688 5.712223 13.215948 12.691877 32 H 2.755509 3.866157 4.311037 3.982731 4.833596 33 H 4.160439 4.514153 3.668427 5.495417 5.774237 34 H 2.920718 4.137744 4.824342 4.197420 5.137270 35 H 4.570260 3.868344 4.148885 5.584388 5.010184 36 H 3.368013 3.038219 5.373939 4.147166 3.871653 37 H 4.545860 4.656970 4.298364 5.504465 5.596811 38 H 4.063871 2.942100 4.995831 5.125644 4.266592 39 H 3.350985 1.081225 6.700823 3.865891 2.141078 40 H 2.152851 3.866387 8.683173 1.081745 3.410144 41 H 3.837982 2.163862 8.987296 3.400464 1.082258 42 H 3.777985 4.849701 7.132028 4.483150 5.433579 43 H 7.599716 8.379976 2.217289 8.935038 9.626057 44 H 5.914363 5.039936 8.003194 6.516717 5.711812 45 H 9.288591 9.617951 2.743339 10.652195 10.951525 46 H 7.455768 6.752636 2.688285 8.717730 8.112611 47 H 11.308765 11.277084 4.656014 12.674457 12.650444 48 H 9.877338 8.974370 4.638527 11.116456 10.306555 21 22 23 24 25 21 C 0.000000 22 C 6.902325 0.000000 23 C 5.174036 8.877448 0.000000 24 C 7.861502 2.539989 9.868003 0.000000 25 C 2.101681 7.700449 5.783447 7.997749 0.000000 26 C 8.909027 3.025020 11.163805 1.405620 9.120493 27 C 8.033332 3.783408 9.859360 1.404702 7.814309 28 C 9.952441 4.409021 12.284772 2.429768 9.951902 29 C 9.174416 4.963964 11.107747 2.430043 8.765540 30 C 10.079392 5.222976 12.266862 2.810329 9.796069 31 C 11.307428 6.626619 13.546903 4.238310 10.875173 32 H 5.001580 4.211956 4.849279 5.696808 6.106953 33 H 3.196601 3.861966 6.153152 4.703975 3.874825 34 H 2.649950 4.639116 5.129455 6.093850 4.152453 35 H 6.468240 4.913981 5.736455 4.960282 6.612450 36 H 6.227237 5.796086 4.330078 6.435212 6.693829 37 H 7.058636 4.632168 5.942849 5.362626 7.668044 38 H 3.716336 5.722703 5.169210 5.700639 3.195944 39 H 4.746936 7.349515 3.363885 7.534848 4.393150 40 H 5.151887 8.525170 2.161030 10.027406 6.465751 41 H 5.863892 9.478859 2.144703 9.928524 5.692930 42 H 1.078902 6.967719 5.248707 8.245891 3.158256 43 H 7.630688 1.078159 9.841468 2.946880 8.497621 44 H 3.144605 8.518047 6.396634 8.562358 1.079283 45 H 9.058356 2.726209 11.389406 2.165022 9.496463 46 H 7.435257 4.058002 8.972647 2.149675 7.105988 47 H 10.801922 5.063107 13.265514 3.409745 10.863229 48 H 9.500591 5.904171 11.275691 3.410192 8.865491 26 27 28 29 30 26 C 0.000000 27 C 2.414861 0.000000 28 C 1.385600 2.790015 0.000000 29 C 2.789814 1.387185 2.427278 0.000000 30 C 2.415055 2.415117 1.404493 1.402815 0.000000 31 C 3.720454 3.721394 2.454525 2.454012 1.427981 32 H 6.811113 6.168192 8.084632 7.549451 8.415083 33 H 5.790203 5.018172 6.897604 6.261810 7.108013 34 H 7.121518 6.563227 8.345720 7.873862 8.685729 35 H 6.293904 4.769249 7.243230 5.959964 7.106416 36 H 7.720644 6.431972 8.791378 7.679364 8.780343 37 H 6.513095 5.577605 7.617601 6.831635 7.763405 38 H 7.030988 5.368129 7.897173 6.454431 7.651988 39 H 8.923111 7.166160 9.828641 8.258888 9.539157 40 H 11.185528 10.316683 12.434915 11.656927 12.658544 41 H 11.307049 9.615612 12.262618 10.715730 11.999932 42 H 9.223705 8.578296 10.345969 9.773664 10.603415 43 H 2.915080 4.323347 4.249606 5.321288 5.297634 44 H 9.683745 8.230498 10.404673 9.061846 10.124535 45 H 1.082551 3.403321 2.127602 3.872232 3.388107 46 H 3.394035 1.081446 3.871448 2.142032 3.395725 47 H 2.144543 3.872729 1.082718 3.408845 2.159512 48 H 3.872675 2.146326 3.409018 1.082862 2.157753 31 32 33 34 35 31 C 0.000000 32 H 9.816414 0.000000 33 H 8.426225 3.260509 0.000000 34 H 10.047635 2.639470 1.772151 0.000000 35 H 8.350090 3.059176 4.292930 4.782042 0.000000 36 H 10.064330 2.490083 4.736781 4.558764 1.773260 37 H 9.074531 2.465638 4.861171 4.901760 1.771022 38 H 8.823141 4.055981 2.615395 3.478545 3.518437 39 H 10.697976 4.330925 4.559387 4.598679 3.578534 40 H 14.022352 4.506663 6.170874 4.678893 6.449952 41 H 13.158451 5.809203 6.624831 6.132938 5.566848 42 H 11.876692 4.963061 3.581334 2.551400 6.895096 43 H 6.630207 5.140768 4.701321 5.416098 5.967917 44 H 11.107955 7.041577 4.769590 5.203689 7.218645 45 H 4.580171 6.834498 5.978598 7.128300 6.751031 46 H 4.593347 5.619850 4.543507 6.074296 3.922430 47 H 2.678264 8.953756 7.777354 9.175425 8.257681 48 H 2.677577 8.082955 6.755286 8.402426 6.176771 36 37 38 39 40 36 H 0.000000 37 H 1.768203 0.000000 38 H 4.028793 4.841341 0.000000 39 H 3.204759 4.739856 2.454730 0.000000 40 H 4.943266 6.143708 6.102387 4.947574 0.000000 41 H 4.539847 6.302015 4.808258 2.486131 4.298407 42 H 6.480192 7.229208 4.540972 5.395348 4.782755 43 H 6.825629 5.589006 6.716687 8.407207 9.355669 44 H 7.392953 8.424017 3.725281 4.801444 7.296812 45 H 8.017952 6.718819 7.543131 9.410201 11.204847 46 H 5.620497 4.981685 4.469388 6.162145 9.583798 47 H 9.768452 8.524408 8.921643 10.879679 13.324877 48 H 7.934296 7.248599 6.547011 8.246837 12.012817 41 42 43 44 45 41 H 0.000000 42 H 6.301248 0.000000 43 H 10.519126 7.623564 0.000000 44 H 5.996575 4.172102 9.316204 0.000000 45 H 11.725619 9.251034 2.252731 10.141078 0.000000 46 H 8.611465 8.045820 4.803379 7.496586 4.298569 47 H 13.306149 11.147193 4.692771 11.323081 2.447203 48 H 10.677748 10.188720 6.341215 9.045355 4.955073 46 47 48 46 H 0.000000 47 H 4.954162 0.000000 48 H 2.470075 4.304568 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702034 0.0616048 0.0586468 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 3073.0728061630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000019 -0.000085 -0.000044 Rot= 1.000000 -0.000065 -0.000004 0.000005 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 3.00D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1356 326. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1653 1448. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482786 A.U. after 10 cycles NFock= 10 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 -0.000004969 0.000004643 -0.000048495 2 9 -0.000005510 0.000000751 -0.000007851 3 9 -0.000078470 -0.000011246 -0.000015157 4 8 -0.000002695 0.000006308 -0.000021819 5 7 -0.000031686 0.000057293 0.000079949 6 7 0.000009100 0.000004123 0.000017544 7 7 -0.000004656 0.000009407 -0.000017108 8 7 0.000015605 0.000010902 -0.000014227 9 7 -0.000038113 -0.000007144 0.000010967 10 6 0.000003226 -0.000050378 0.000050900 11 6 -0.000000943 0.000038089 -0.000012092 12 6 0.000002143 -0.000007209 -0.000032525 13 6 -0.000002274 0.000005922 -0.000049375 14 6 -0.000000455 -0.000007045 0.000006977 15 6 -0.000005253 -0.000006305 0.000028951 16 6 0.000022455 -0.000003932 0.000029060 17 6 0.000019103 0.000005690 0.000018584 18 6 0.000014178 0.000015135 -0.000010848 19 6 -0.000062142 -0.000004163 -0.000029391 20 6 -0.000053275 -0.000014168 -0.000003278 21 6 0.000021607 -0.000071451 -0.000018707 22 6 -0.000008730 -0.000014187 0.000012864 23 6 0.000133020 0.000019660 0.000038623 24 6 -0.000004312 -0.000007905 -0.000013444 25 6 0.000007272 0.000002885 -0.000008190 26 6 0.000003688 0.000015552 -0.000021823 27 6 -0.000007664 -0.000010991 0.000018546 28 6 -0.000032315 -0.000003279 -0.000018243 29 6 0.000012984 -0.000002688 0.000017206 30 6 -0.000001197 0.000002441 -0.000001382 31 6 0.000054738 0.000013672 -0.000019773 32 1 0.000007966 -0.000021007 0.000011176 33 1 -0.000000342 0.000006514 0.000003380 34 1 0.000001930 -0.000003729 0.000002856 35 1 -0.000002912 0.000000724 0.000003179 36 1 -0.000009084 0.000002043 -0.000007862 37 1 0.000000757 -0.000004626 -0.000009739 38 1 0.000009426 0.000019618 -0.000002023 39 1 0.000002692 0.000003303 0.000003331 40 1 0.000008122 -0.000000784 0.000002983 41 1 0.000006098 0.000003463 0.000005546 42 1 -0.000004148 -0.000000273 0.000011700 43 1 0.000007312 -0.000004158 -0.000003088 44 1 -0.000004379 0.000007504 0.000004719 45 1 -0.000000394 -0.000004177 0.000014344 46 1 -0.000000768 0.000002424 -0.000004366 47 1 0.000003799 -0.000000228 0.000001130 48 1 -0.000000535 0.000003009 -0.000003710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133020 RMS 0.000023613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080653 RMS 0.000010807 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= -1.16D-07 DEPred=-9.89D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.34D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00251 0.00329 0.00409 0.00648 Eigenvalues --- 0.00804 0.00886 0.01220 0.01453 0.01494 Eigenvalues --- 0.01635 0.01754 0.01759 0.02021 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 0.02487 0.02907 0.03096 Eigenvalues --- 0.03676 0.04690 0.04788 0.05167 0.05401 Eigenvalues --- 0.05497 0.05519 0.05649 0.05862 0.06203 Eigenvalues --- 0.07081 0.07824 0.08688 0.09437 0.12853 Eigenvalues --- 0.14830 0.15787 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16056 0.16072 0.16270 0.17281 Eigenvalues --- 0.17575 0.18946 0.19335 0.21954 0.22205 Eigenvalues --- 0.22599 0.23039 0.23568 0.23807 0.23969 Eigenvalues --- 0.24357 0.24446 0.24702 0.24915 0.24992 Eigenvalues --- 0.25006 0.25181 0.25468 0.25737 0.25951 Eigenvalues --- 0.26861 0.27010 0.28505 0.28589 0.29822 Eigenvalues --- 0.31027 0.31818 0.32202 0.33324 0.34576 Eigenvalues --- 0.34704 0.34787 0.34867 0.35023 0.35264 Eigenvalues --- 0.35317 0.35628 0.35642 0.35693 0.35777 Eigenvalues --- 0.35787 0.35828 0.35919 0.36121 0.36256 Eigenvalues --- 0.36383 0.38357 0.41002 0.41437 0.42026 Eigenvalues --- 0.42657 0.43425 0.44266 0.45160 0.45534 Eigenvalues --- 0.46397 0.46606 0.47006 0.47407 0.47457 Eigenvalues --- 0.47863 0.48305 0.48639 0.49029 0.50607 Eigenvalues --- 0.51680 0.52897 0.54127 0.58588 0.61624 Eigenvalues --- 0.62937 0.67777 1.34123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.87309969D-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: 2.13181 -0.69975 -0.58312 0.15105 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00204848 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000330 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 3.33075 -0.00004 0.00023 -0.00014 0.00009 3.33084 R2 3.25342 -0.00000 -0.00010 0.00000 -0.00010 3.25332 R3 2.57923 -0.00001 0.00008 -0.00004 0.00004 2.57927 R4 2.56393 0.00008 -0.00015 0.00015 0.00000 2.56393 R5 2.68141 0.00003 -0.00016 0.00011 -0.00005 2.68137 R6 1.84166 0.00002 -0.00002 0.00002 0.00001 1.84166 R7 2.57222 0.00003 -0.00008 0.00004 -0.00004 2.57218 R8 2.75867 0.00001 0.00002 0.00003 0.00005 2.75873 R9 2.54237 -0.00005 0.00004 -0.00007 -0.00004 2.54234 R10 2.45183 0.00000 -0.00004 0.00002 -0.00002 2.45182 R11 2.61376 -0.00000 0.00009 -0.00002 0.00007 2.61383 R12 2.50176 -0.00001 -0.00004 0.00000 -0.00004 2.50172 R13 2.50619 0.00003 -0.00000 0.00004 0.00004 2.50623 R14 2.56640 -0.00001 0.00009 -0.00003 0.00006 2.56646 R15 2.18647 -0.00004 0.00004 -0.00002 0.00002 2.18649 R16 2.97171 -0.00001 -0.00003 -0.00004 -0.00007 2.97164 R17 2.93637 0.00000 0.00000 0.00000 0.00000 2.93637 R18 2.91744 0.00001 -0.00008 0.00002 -0.00006 2.91739 R19 2.90849 0.00001 -0.00005 0.00003 -0.00002 2.90847 R20 2.85801 0.00000 -0.00006 0.00002 -0.00004 2.85797 R21 2.06202 0.00001 -0.00002 0.00002 0.00001 2.06203 R22 2.06023 0.00000 0.00001 -0.00000 0.00000 2.06023 R23 2.05524 0.00000 -0.00000 0.00001 0.00001 2.05525 R24 2.63740 0.00002 -0.00011 0.00004 -0.00007 2.63734 R25 2.64405 -0.00002 0.00008 -0.00003 0.00004 2.64409 R26 2.05826 -0.00001 0.00002 -0.00001 0.00001 2.05827 R27 2.06237 0.00001 0.00000 0.00001 0.00002 2.06238 R28 2.06344 0.00000 0.00001 -0.00000 0.00001 2.06345 R29 2.61736 0.00002 0.00002 0.00003 0.00004 2.61741 R30 2.63241 0.00002 -0.00006 0.00004 -0.00002 2.63239 R31 2.04322 0.00000 -0.00000 -0.00000 -0.00000 2.04322 R32 2.59418 0.00001 -0.00003 0.00002 -0.00000 2.59417 R33 2.78549 -0.00001 -0.00004 -0.00000 -0.00004 2.78544 R34 2.61674 -0.00003 -0.00002 -0.00004 -0.00006 2.61669 R35 2.04420 -0.00000 0.00000 -0.00001 -0.00000 2.04420 R36 2.61495 -0.00002 0.00010 -0.00005 0.00005 2.61500 R37 2.04517 -0.00001 0.00001 -0.00001 -0.00000 2.04517 R38 2.03883 0.00001 -0.00001 0.00001 0.00000 2.03883 R39 2.03743 0.00000 -0.00001 0.00001 -0.00001 2.03742 R40 2.65624 -0.00001 0.00003 -0.00001 0.00002 2.65626 R41 2.65450 -0.00002 -0.00002 -0.00001 -0.00003 2.65447 R42 2.03955 0.00000 -0.00001 0.00001 -0.00000 2.03955 R43 2.61840 -0.00001 0.00005 -0.00003 0.00002 2.61843 R44 2.04572 0.00002 -0.00003 0.00003 -0.00000 2.04572 R45 2.62140 0.00001 0.00001 0.00001 0.00002 2.62142 R46 2.04364 0.00000 0.00001 -0.00000 0.00001 2.04365 R47 2.65411 -0.00001 -0.00002 -0.00000 -0.00002 2.65408 R48 2.04604 0.00000 -0.00003 0.00001 -0.00001 2.04603 R49 2.65094 -0.00001 0.00002 -0.00001 0.00000 2.65094 R50 2.04631 0.00000 -0.00003 0.00001 -0.00002 2.04629 R51 2.69849 0.00002 -0.00002 0.00002 -0.00000 2.69849 A1 1.55903 0.00001 -0.00005 0.00004 -0.00001 1.55902 A2 1.88867 0.00002 0.00001 0.00006 0.00007 1.88874 A3 2.10572 -0.00002 0.00004 -0.00003 0.00001 2.10573 A4 1.90568 0.00001 0.00001 0.00001 0.00001 1.90570 A5 2.27177 0.00001 -0.00005 0.00003 -0.00002 2.27175 A6 1.96538 0.00001 0.00002 0.00000 0.00002 1.96539 A7 1.79804 0.00000 0.00002 -0.00001 0.00001 1.79805 A8 1.79868 0.00002 -0.00005 0.00001 -0.00004 1.79864 A9 1.87115 0.00000 0.00004 0.00002 0.00005 1.87120 A10 1.90217 -0.00001 0.00009 0.00003 0.00012 1.90229 A11 1.92537 0.00000 -0.00000 -0.00001 -0.00001 1.92535 A12 1.92197 0.00001 -0.00009 0.00004 -0.00006 1.92191 A13 1.90829 -0.00000 0.00002 -0.00001 0.00001 1.90829 A14 1.93390 -0.00000 -0.00004 -0.00006 -0.00010 1.93380 A15 1.94979 -0.00001 -0.00001 -0.00001 -0.00002 1.94977 A16 1.98248 0.00000 -0.00002 0.00005 0.00002 1.98250 A17 1.85315 0.00001 -0.00003 0.00006 0.00003 1.85318 A18 1.92249 0.00002 -0.00003 0.00007 0.00003 1.92252 A19 1.88773 -0.00001 0.00001 -0.00007 -0.00007 1.88766 A20 1.86241 -0.00001 0.00010 -0.00010 -0.00001 1.86241 A21 1.96099 0.00001 -0.00003 0.00006 0.00003 1.96101 A22 1.88639 -0.00001 -0.00004 0.00000 -0.00004 1.88635 A23 1.87175 -0.00000 0.00005 -0.00005 0.00000 1.87175 A24 1.89695 0.00001 0.00009 0.00004 0.00013 1.89709 A25 1.94506 -0.00001 -0.00005 -0.00004 -0.00009 1.94497 A26 1.90108 0.00000 -0.00002 -0.00001 -0.00004 1.90104 A27 2.15144 -0.00001 0.00014 -0.00010 0.00004 2.15148 A28 2.10914 0.00001 -0.00006 0.00007 0.00000 2.10914 A29 2.02257 -0.00000 -0.00008 0.00004 -0.00004 2.02253 A30 1.93426 -0.00001 0.00006 -0.00001 0.00005 1.93431 A31 1.93262 -0.00000 0.00000 -0.00001 -0.00001 1.93262 A32 1.91363 0.00001 -0.00000 0.00004 0.00004 1.91367 A33 1.89933 0.00000 -0.00001 -0.00002 -0.00003 1.89929 A34 1.89508 -0.00000 -0.00005 -0.00000 -0.00005 1.89503 A35 1.88790 -0.00000 -0.00000 -0.00000 -0.00001 1.88790 A36 1.97703 -0.00000 -0.00002 0.00000 -0.00002 1.97701 A37 2.10104 -0.00001 -0.00008 -0.00004 -0.00012 2.10092 A38 2.20444 0.00002 0.00011 0.00003 0.00014 2.20458 A39 2.08505 0.00001 -0.00002 -0.00000 -0.00002 2.08503 A40 2.03265 -0.00000 -0.00006 0.00002 -0.00003 2.03261 A41 2.16549 -0.00000 0.00007 -0.00002 0.00005 2.16555 A42 2.13608 -0.00000 0.00002 -0.00002 0.00001 2.13608 A43 2.06470 -0.00000 0.00008 -0.00001 0.00007 2.06477 A44 2.08237 0.00001 -0.00010 0.00003 -0.00008 2.08230 A45 1.99645 -0.00001 -0.00005 -0.00001 -0.00006 1.99640 A46 2.08286 -0.00000 -0.00003 0.00001 -0.00002 2.08284 A47 2.20387 0.00001 0.00009 -0.00001 0.00008 2.20395 A48 2.04292 -0.00001 0.00005 -0.00005 -0.00000 2.04292 A49 2.11298 -0.00000 -0.00004 -0.00002 -0.00006 2.11292 A50 2.12729 0.00001 -0.00001 0.00006 0.00006 2.12734 A51 2.06392 -0.00000 0.00007 -0.00004 0.00002 2.06394 A52 2.11867 -0.00000 -0.00004 -0.00001 -0.00005 2.11862 A53 2.10059 0.00001 -0.00003 0.00005 0.00002 2.10061 A54 1.92593 -0.00001 0.00001 0.00000 0.00001 1.92594 A55 2.14701 0.00001 -0.00009 0.00004 -0.00005 2.14697 A56 2.21023 0.00000 0.00008 -0.00004 0.00004 2.21026 A57 1.92684 -0.00001 0.00011 -0.00004 0.00007 1.92691 A58 2.10202 0.00001 -0.00018 0.00005 -0.00012 2.10190 A59 2.25432 -0.00000 0.00007 -0.00002 0.00005 2.25437 A60 2.06561 -0.00001 0.00009 -0.00005 0.00004 2.06565 A61 2.08219 -0.00001 0.00004 -0.00004 -0.00000 2.08218 A62 2.13539 0.00002 -0.00013 0.00009 -0.00004 2.13535 A63 2.12123 -0.00000 0.00012 -0.00003 0.00008 2.12132 A64 2.09422 0.00001 -0.00005 0.00004 -0.00001 2.09421 A65 2.06773 -0.00001 -0.00006 -0.00001 -0.00007 2.06766 A66 1.99642 -0.00002 0.00001 -0.00001 0.00000 1.99642 A67 2.12697 0.00002 -0.00000 0.00003 0.00003 2.12699 A68 2.15979 0.00000 -0.00001 -0.00003 -0.00003 2.15976 A69 2.11242 0.00000 0.00002 -0.00000 0.00002 2.11244 A70 2.10123 -0.00000 0.00008 -0.00000 0.00008 2.10131 A71 2.06952 -0.00000 -0.00010 0.00000 -0.00010 2.06942 A72 2.11198 0.00000 0.00007 -0.00001 0.00006 2.11204 A73 2.07899 0.00000 -0.00003 0.00003 0.00001 2.07899 A74 2.09221 -0.00000 -0.00004 -0.00003 -0.00007 2.09215 A75 2.09260 0.00001 0.00000 0.00002 0.00003 2.09262 A76 2.09697 -0.00001 -0.00002 -0.00002 -0.00005 2.09692 A77 2.09361 -0.00001 0.00002 -0.00000 0.00002 2.09363 A78 2.09281 0.00001 -0.00002 0.00002 -0.00001 2.09280 A79 2.09736 -0.00000 0.00002 -0.00002 0.00000 2.09736 A80 2.09301 -0.00000 -0.00000 0.00001 0.00000 2.09302 A81 2.08882 -0.00002 -0.00001 -0.00003 -0.00004 2.08879 A82 2.09652 0.00001 0.00001 0.00002 0.00004 2.09655 A83 2.09785 0.00001 -0.00000 0.00000 0.00000 2.09785 A84 3.14111 0.00001 -0.00016 0.00018 0.00003 3.14114 A85 3.14116 -0.00000 0.00035 -0.00029 0.00006 3.14122 D1 0.00900 0.00000 0.00007 -0.00013 -0.00006 0.00894 D2 3.11328 0.00000 0.00017 -0.00018 -0.00001 3.11327 D3 -0.00575 0.00000 -0.00004 0.00016 0.00013 -0.00563 D4 3.13284 0.00000 0.00021 0.00010 0.00031 3.13315 D5 -2.77744 0.00000 0.00050 0.00011 0.00060 -2.77683 D6 -0.69753 0.00001 0.00045 0.00018 0.00063 -0.69690 D7 1.42940 0.00000 0.00046 0.00012 0.00057 1.42997 D8 -3.14072 -0.00000 0.00003 -0.00005 -0.00002 -3.14073 D9 -0.00363 0.00001 -0.00018 0.00023 0.00005 -0.00358 D10 -1.00549 -0.00001 0.00021 -0.00031 -0.00010 -1.00559 D11 1.08744 0.00000 0.00027 -0.00022 0.00005 1.08749 D12 3.13461 -0.00000 0.00026 -0.00026 -0.00001 3.13460 D13 2.14167 -0.00001 0.00047 -0.00065 -0.00018 2.14148 D14 -2.04859 -0.00000 0.00054 -0.00056 -0.00003 -2.04862 D15 -0.00142 -0.00001 0.00052 -0.00061 -0.00009 -0.00151 D16 0.00006 -0.00001 0.00026 -0.00036 -0.00010 -0.00004 D17 -3.13687 -0.00000 -0.00001 -0.00003 -0.00005 -3.13692 D18 3.13659 -0.00000 0.00002 -0.00005 -0.00003 3.13656 D19 -0.00035 0.00001 -0.00025 0.00028 0.00003 -0.00032 D20 -0.00960 -0.00000 -0.00008 0.00005 -0.00003 -0.00963 D21 -3.11125 0.00000 -0.00019 0.00011 -0.00008 -3.11133 D22 0.00512 0.00000 0.00006 0.00008 0.00013 0.00526 D23 -3.13429 -0.00000 -0.00006 -0.00005 -0.00011 -3.13440 D24 0.00614 -0.00000 0.00005 -0.00003 0.00002 0.00616 D25 -3.13858 -0.00000 0.00008 -0.00013 -0.00005 -3.13863 D26 0.00344 0.00001 -0.00022 0.00032 0.00011 0.00355 D27 3.14017 -0.00000 0.00007 -0.00002 0.00005 3.14021 D28 -0.00614 -0.00000 0.00010 -0.00018 -0.00008 -0.00622 D29 3.13865 -0.00000 0.00007 -0.00008 -0.00001 3.13864 D30 -0.92098 -0.00001 -0.00011 0.00003 -0.00008 -0.92106 D31 1.26669 0.00000 -0.00018 0.00014 -0.00004 1.26666 D32 -2.97521 0.00000 -0.00009 0.00008 -0.00001 -2.97523 D33 -2.98810 -0.00000 -0.00019 -0.00003 -0.00023 -2.98832 D34 -0.80042 0.00001 -0.00026 0.00008 -0.00018 -0.80060 D35 1.24085 0.00000 -0.00017 0.00002 -0.00015 1.24070 D36 1.16635 -0.00001 -0.00009 0.00002 -0.00007 1.16629 D37 -2.92916 0.00000 -0.00016 0.00014 -0.00002 -2.92918 D38 -0.88788 -0.00000 -0.00007 0.00007 0.00001 -0.88788 D39 1.14204 -0.00000 -0.00044 0.00006 -0.00038 1.14166 D40 -0.94475 -0.00000 -0.00042 -0.00001 -0.00043 -0.94518 D41 -3.03993 -0.00000 -0.00042 0.00001 -0.00042 -3.04035 D42 -3.09319 -0.00000 -0.00039 0.00011 -0.00028 -3.09347 D43 1.10321 -0.00000 -0.00038 0.00005 -0.00033 1.10288 D44 -0.99197 0.00000 -0.00038 0.00006 -0.00032 -0.99229 D45 -0.97971 0.00000 -0.00046 0.00009 -0.00037 -0.98008 D46 -3.06650 0.00000 -0.00045 0.00002 -0.00043 -3.06692 D47 1.12151 0.00000 -0.00045 0.00004 -0.00042 1.12110 D48 -3.10338 0.00000 -0.00031 0.00014 -0.00017 -3.10354 D49 0.04851 0.00000 -0.00025 0.00005 -0.00020 0.04831 D50 1.12622 0.00000 -0.00036 0.00013 -0.00023 1.12599 D51 -2.00507 0.00000 -0.00030 0.00004 -0.00026 -2.00533 D52 -0.99532 -0.00000 -0.00022 0.00013 -0.00009 -0.99542 D53 2.15657 -0.00001 -0.00017 0.00004 -0.00013 2.15644 D54 1.12856 -0.00000 -0.00050 0.00028 -0.00022 1.12834 D55 -0.98100 0.00000 -0.00053 0.00032 -0.00020 -0.98120 D56 -3.06285 -0.00000 -0.00052 0.00030 -0.00022 -3.06307 D57 -1.09192 -0.00000 -0.00044 0.00018 -0.00026 -1.09218 D58 3.08171 -0.00000 -0.00046 0.00022 -0.00024 3.08147 D59 0.99986 -0.00000 -0.00046 0.00020 -0.00026 0.99960 D60 -3.12127 0.00000 -0.00054 0.00031 -0.00023 -3.12150 D61 1.05236 0.00001 -0.00057 0.00035 -0.00022 1.05215 D62 -1.02949 0.00000 -0.00056 0.00033 -0.00023 -1.02972 D63 1.92024 0.00001 0.00029 0.00009 0.00037 1.92062 D64 -1.26389 0.00001 0.00040 0.00003 0.00043 -1.26346 D65 -2.16076 0.00000 0.00023 0.00016 0.00039 -2.16037 D66 0.93829 0.00000 0.00034 0.00010 0.00044 0.93874 D67 -0.11563 -0.00000 0.00028 0.00005 0.00033 -0.11530 D68 2.98343 -0.00000 0.00039 -0.00001 0.00038 2.98381 D69 0.00707 0.00000 -0.00002 -0.00003 -0.00005 0.00701 D70 -3.13500 -0.00000 -0.00001 -0.00006 -0.00007 -3.13507 D71 3.13883 0.00000 -0.00008 0.00006 -0.00002 3.13881 D72 -0.00323 -0.00000 -0.00006 0.00003 -0.00004 -0.00327 D73 3.13507 0.00000 0.00003 0.00003 0.00006 3.13513 D74 0.00266 0.00000 0.00005 0.00002 0.00007 0.00273 D75 0.00305 -0.00000 0.00008 -0.00005 0.00003 0.00308 D76 -3.12936 -0.00000 0.00010 -0.00006 0.00004 -3.12932 D77 -3.14056 -0.00000 0.00004 -0.00003 0.00001 -3.14055 D78 0.00154 -0.00000 0.00003 -0.00003 -0.00001 0.00154 D79 0.00149 0.00000 0.00003 -0.00001 0.00002 0.00151 D80 -3.13960 0.00000 0.00001 -0.00000 0.00001 -3.13958 D81 -0.00121 0.00000 -0.00005 0.00004 -0.00001 -0.00122 D82 -3.14027 -0.00000 -0.00002 0.00001 -0.00001 -3.14028 D83 3.13111 0.00000 -0.00007 0.00005 -0.00002 3.13109 D84 -0.00795 -0.00000 -0.00003 0.00001 -0.00002 -0.00797 D85 0.00181 -0.00000 -0.00000 -0.00017 -0.00017 0.00164 D86 -3.13645 -0.00000 -0.00027 -0.00011 -0.00038 -3.13682 D87 3.14105 0.00000 0.00012 -0.00003 0.00009 3.14114 D88 0.00280 -0.00000 -0.00015 0.00003 -0.00011 0.00268 D89 -3.04298 -0.00001 -0.00356 -0.00015 -0.00371 -3.04669 D90 0.09962 -0.00001 -0.00359 -0.00014 -0.00373 0.09589 D91 0.10107 -0.00001 -0.00369 -0.00029 -0.00398 0.09709 D92 -3.03952 -0.00001 -0.00372 -0.00029 -0.00400 -3.04352 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14148 D94 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00059 D95 -0.00040 0.00000 0.00001 0.00001 0.00002 -0.00038 D96 -3.14151 -0.00000 0.00001 -0.00000 0.00001 -3.14150 D97 3.14137 -0.00000 0.00001 -0.00003 -0.00001 3.14135 D98 -0.00072 -0.00000 0.00001 -0.00002 -0.00000 -0.00072 D99 -0.00274 -0.00000 -0.00002 0.00001 -0.00001 -0.00275 D100 3.13836 0.00000 -0.00002 0.00002 -0.00000 3.13836 D101 -3.13660 -0.00000 -0.00020 -0.00001 -0.00021 -3.13681 D102 0.01138 -0.00000 -0.00040 -0.00001 -0.00041 0.01097 D103 0.00399 -0.00000 -0.00017 -0.00001 -0.00019 0.00381 D104 -3.13121 -0.00000 -0.00037 -0.00001 -0.00039 -3.13159 D105 3.13751 0.00000 0.00017 0.00001 0.00018 3.13769 D106 -0.00277 -0.00000 0.00014 -0.00001 0.00014 -0.00263 D107 -0.00310 0.00000 0.00014 0.00002 0.00016 -0.00295 D108 3.13981 0.00000 0.00012 -0.00000 0.00011 3.13992 D109 -0.00221 0.00000 0.00009 0.00000 0.00010 -0.00211 D110 -3.14045 -0.00000 -0.00002 -0.00001 -0.00003 -3.14048 D111 3.13310 0.00000 0.00029 0.00001 0.00030 3.13340 D112 -0.00514 0.00000 0.00018 -0.00001 0.00017 -0.00497 D113 0.00045 -0.00000 -0.00002 -0.00001 -0.00004 0.00041 D114 -3.14001 -0.00000 -0.00005 -0.00001 -0.00006 -3.14007 D115 3.14071 0.00000 -0.00000 0.00001 0.00001 3.14072 D116 0.00025 0.00000 -0.00003 0.00001 -0.00002 0.00024 D117 -0.00053 0.00000 0.00003 0.00000 0.00003 -0.00050 D118 3.14146 -0.00000 -0.00002 0.00001 -0.00002 3.14144 D119 3.13772 0.00000 0.00014 0.00001 0.00015 3.13787 D120 -0.00348 0.00000 0.00009 0.00002 0.00011 -0.00337 D121 0.00141 -0.00000 -0.00006 0.00000 -0.00006 0.00135 D122 -3.14059 0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D123 -3.14132 -0.00000 -0.00003 -0.00000 -0.00003 -3.14135 D124 -0.00013 0.00000 0.00002 -0.00001 0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.013489 0.001800 NO RMS Displacement 0.002048 0.001200 NO Predicted change in Energy=-9.285084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750055 -1.699954 2.556009 2 9 0 -3.579357 -1.143085 1.752003 3 9 0 -7.060795 -1.206766 -1.393002 4 8 0 -0.920944 0.297678 -1.307364 5 7 0 -2.141816 2.082276 0.705102 6 7 0 1.561773 -1.011895 0.218261 7 7 0 -1.829508 2.806299 -0.404384 8 7 0 -3.452294 3.839570 0.770647 9 7 0 8.715233 0.915365 -1.614615 10 6 0 -1.589043 -0.202033 -0.159645 11 6 0 -0.888023 -1.553069 0.235461 12 6 0 -1.451340 0.829047 0.994647 13 6 0 -3.075108 -0.471643 -0.479467 14 6 0 -0.811163 -2.524384 -0.955950 15 6 0 0.483258 -1.367502 0.845725 16 6 0 -3.992159 -0.926378 0.469208 17 6 0 -3.577545 -0.278103 -1.770916 18 6 0 2.668373 -0.966005 1.046822 19 6 0 -5.326607 -1.180681 0.199022 20 6 0 -4.910369 -0.518526 -2.096836 21 6 0 -3.110671 2.717278 1.389244 22 6 0 2.413819 -1.307440 2.351866 23 6 0 -5.758292 -0.966113 -1.099044 24 6 0 3.973275 -0.569453 0.487687 25 6 0 -2.644781 3.846019 -0.321304 26 6 0 5.147963 -0.615141 1.258284 27 6 0 4.062778 -0.132117 -0.844181 28 6 0 6.368294 -0.234542 0.723626 29 6 0 5.279080 0.250447 -1.390592 30 6 0 6.442980 0.202744 -0.608953 31 6 0 7.698087 0.596279 -1.164797 32 1 0 -1.514812 -2.007279 1.004550 33 1 0 -0.393992 1.051170 1.140515 34 1 0 -1.861965 0.442074 1.924426 35 1 0 -0.176705 -2.121109 -1.744091 36 1 0 -1.805028 -2.712556 -1.365711 37 1 0 -0.392801 -3.477539 -0.626125 38 1 0 -1.097581 1.254024 -1.370449 39 1 0 -2.897876 0.062612 -2.539685 40 1 0 -5.995962 -1.530828 0.973317 41 1 0 -5.281557 -0.364480 -3.101708 42 1 0 -3.524100 2.338675 2.311072 43 1 0 3.091293 -1.348288 3.189588 44 1 0 -2.651176 4.626139 -1.067108 45 1 0 5.116414 -0.955960 2.285300 46 1 0 3.165761 -0.094332 -1.447064 47 1 0 7.264352 -0.276425 1.329916 48 1 0 5.332184 0.586744 -2.418528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438506 0.000000 3 F 8.766259 4.692070 0.000000 4 O 4.659229 4.301475 6.322061 0.000000 5 N 5.108232 3.683135 6.278232 2.953869 0.000000 6 N 2.568536 5.366638 8.773985 3.194745 4.850514 7 N 5.976988 4.828003 6.666965 2.816743 1.361141 8 N 7.178689 5.079966 6.570249 4.823988 2.193110 9 N 9.363656 12.912330 15.919661 9.660840 11.163255 10 C 3.884575 2.915703 5.698309 1.418918 2.504279 11 C 2.844260 3.116291 6.393351 2.409701 3.874054 12 C 3.698626 2.998559 6.427394 2.421348 1.459854 13 C 5.035348 2.384231 4.154594 2.432631 2.965930 14 C 3.930768 4.111435 6.401955 2.845975 5.074549 15 C 1.762604 4.168518 7.870862 3.062744 4.337252 16 C 5.238487 1.364892 3.600413 3.753250 3.539974 17 C 6.282679 3.627555 3.624674 2.757524 3.709902 18 C 2.548778 6.289894 10.033315 4.474626 5.704972 19 C 6.538413 2.337957 2.354279 4.885142 4.587581 20 C 7.421936 4.120101 2.365035 4.147888 4.720161 21 C 5.981511 3.905594 6.224347 4.233328 1.345346 22 C 1.721585 6.025364 10.188350 5.204519 5.912344 23 C 7.500434 3.592707 1.356775 5.004049 5.062264 24 C 3.993136 7.679180 11.211327 5.284648 6.668828 25 C 7.110672 5.482991 6.795613 4.066283 2.101731 26 C 4.711954 8.757203 12.507322 6.651873 7.792493 27 C 4.999354 8.134154 11.188831 5.023619 6.767629 28 C 6.088486 10.041851 13.629591 7.585589 8.819861 29 C 6.315994 9.502092 12.425618 6.200762 7.925732 30 C 6.785767 10.384248 13.599757 7.397578 8.885837 31 C 8.209277 11.777685 14.870362 8.625380 10.125631 32 H 2.762444 2.359633 6.094834 3.318201 4.148164 33 H 3.298659 3.916022 7.480858 2.614869 2.075488 34 H 3.436543 2.343480 6.383717 3.369101 2.062845 35 H 4.418949 4.975665 6.953415 2.568103 5.246775 36 H 4.788914 3.915562 5.467287 3.137916 5.233747 37 H 3.819935 4.610782 7.085665 3.872375 5.978525 38 H 5.249458 4.653499 6.451041 0.974566 2.466645 39 H 6.510002 4.509624 4.500678 2.341395 3.896064 40 H 6.931252 2.568398 2.615024 5.856684 5.289697 41 H 8.376967 5.202136 2.606686 4.761624 5.507848 42 H 5.885483 3.526792 6.228846 4.902568 2.134383 43 H 2.450814 6.826883 11.139347 6.247386 6.732523 44 H 8.044550 6.487900 7.319408 4.667655 3.141880 45 H 4.437556 8.714119 12.723098 7.136423 8.025572 46 H 4.943505 7.538603 10.287024 4.107839 6.126974 47 H 6.779809 10.886473 14.611285 8.618811 9.717503 48 H 7.139391 9.990056 12.564009 6.357661 8.237375 6 7 8 9 10 6 N 0.000000 7 N 5.144617 0.000000 8 N 6.998765 2.254281 0.000000 9 N 7.631890 10.781087 12.739276 0.000000 10 C 3.275108 3.027834 4.546614 10.466309 0.000000 11 C 2.508917 4.505540 5.995204 10.086548 1.572526 12 C 3.615342 2.451494 3.621773 10.496423 1.553859 13 C 4.720102 3.507429 4.504621 11.925791 1.543815 14 C 3.049134 5.455037 7.103282 10.149774 2.575367 15 C 1.297445 4.932776 6.527466 8.889891 2.581380 16 C 5.560256 4.401488 4.805890 13.008156 2.587488 17 C 5.559484 3.799550 4.840503 12.351566 2.560492 18 C 1.383178 6.047082 7.786679 6.869302 4.490524 19 C 6.890475 5.337585 5.389131 14.312790 3.880177 20 C 6.891423 4.838446 5.416774 13.709326 3.857990 21 C 6.091770 2.205993 1.326238 12.333777 3.638238 22 C 2.316377 6.521165 7.962616 7.770563 4.853094 23 C 7.437792 5.490810 5.648713 14.604407 4.341535 24 C 2.466513 6.772280 8.640522 5.395417 5.611900 25 C 6.448687 1.323855 1.358115 11.803021 4.186579 26 C 3.754973 7.947063 9.697765 4.829224 6.896988 27 C 2.856189 6.598995 8.652067 4.830748 5.693555 28 C 4.895132 8.816069 10.632240 3.506819 8.006275 29 C 4.242674 7.618202 9.684505 3.507057 6.992216 30 C 5.097628 8.674929 10.632320 2.585018 8.054758 31 C 6.492567 9.810070 11.772675 1.157038 9.375416 32 H 3.327824 5.025402 6.163943 10.956993 2.149366 33 H 2.988614 2.743701 4.155139 9.517729 2.165428 34 H 4.092311 3.318730 3.924708 11.163598 2.198343 35 H 2.846662 5.367115 7.251420 9.396994 2.861472 36 H 4.091035 5.602010 7.085751 11.131022 2.793559 37 H 3.257721 6.449800 8.053046 10.160266 3.518173 38 H 3.838040 1.969405 4.100489 9.821691 1.956447 39 H 5.352504 3.637133 5.052830 11.681063 2.729042 40 H 7.613065 6.169932 5.945796 15.136066 4.740277 41 H 7.633643 5.407960 6.001281 14.133632 4.724064 42 H 6.439898 3.234814 2.151918 12.932057 4.037831 43 H 3.358777 7.375060 8.693887 7.735192 5.868289 44 H 7.154617 2.103844 2.153561 11.969330 5.026217 45 H 4.112329 8.344748 9.935494 5.626961 7.176999 46 H 2.487570 5.869714 8.012020 5.643067 4.927191 47 H 5.856287 9.757524 11.493507 3.492232 8.978137 48 H 4.870760 7.763571 9.895391 3.492748 7.323122 11 12 13 14 15 11 C 0.000000 12 C 2.562844 0.000000 13 C 2.542429 2.549790 0.000000 14 C 1.539097 3.931940 3.092932 0.000000 15 C 1.512372 2.930815 3.901367 2.501986 0.000000 16 C 3.175380 3.132629 1.395618 3.834506 4.512838 17 C 3.589515 3.659900 1.399193 3.655519 4.952143 18 C 3.694712 4.494103 5.963348 4.306601 2.230777 19 C 4.454328 4.437310 2.456081 4.850643 5.848731 20 C 4.763314 4.830953 2.446685 4.704103 6.202471 21 C 4.950479 2.544504 3.696290 6.185684 5.467830 22 C 3.929588 4.620182 6.232441 4.777354 2.449313 23 C 5.083793 5.114292 2.797830 5.188716 6.549824 24 C 4.966219 5.624878 7.115101 5.366255 3.597957 25 C 5.704940 3.501164 4.341935 6.659352 6.190912 26 C 6.193465 6.760620 8.405907 6.637712 4.742966 27 C 5.262619 5.891572 7.155257 5.430537 4.146676 28 C 7.391275 7.896287 9.522683 7.720683 5.994344 29 C 6.627961 7.163986 8.434691 6.706687 5.533424 30 C 7.585480 8.079856 9.542828 7.757591 6.332460 31 C 8.961122 9.403690 10.847666 9.065842 7.742893 32 H 1.091178 2.837054 2.644808 2.146178 2.104002 33 H 2.800938 1.090229 3.483056 4.165787 2.589681 34 H 2.789581 1.087590 2.843466 4.266219 3.152496 35 H 2.178822 4.222416 3.566616 1.089189 2.776801 36 H 2.179234 4.270754 2.724009 1.091367 3.454834 37 H 2.165909 4.721662 4.031339 1.091933 2.717734 38 H 3.240777 2.428874 2.771713 3.811852 3.779270 39 H 3.788320 3.895047 2.135729 3.681730 4.993826 40 H 5.161004 5.120845 3.429845 5.620620 6.482533 41 H 5.643809 5.733689 3.428709 5.408686 7.058426 42 H 5.138359 2.882410 3.985798 6.456222 5.651717 43 H 4.960218 5.494913 7.228760 5.813592 3.506552 44 H 6.556524 4.484232 5.149021 7.384306 7.029036 45 H 6.372726 6.927296 8.659072 6.935548 4.869074 46 H 4.625145 5.303979 6.326693 4.686392 3.751489 47 H 8.323994 8.791915 10.498400 8.688639 6.885356 48 H 7.093196 7.597675 8.692681 7.039813 6.163320 16 17 18 19 20 16 C 0.000000 17 C 2.368611 0.000000 18 C 6.685648 6.886534 0.000000 19 C 1.385072 2.784694 8.042671 0.000000 20 C 2.755728 1.392999 8.217065 2.425422 0.000000 21 C 3.860015 4.379142 6.861572 4.639082 5.085479 22 C 6.687762 7.345292 1.372777 8.035235 8.605642 23 C 2.362249 2.383364 8.695598 1.384690 1.383798 24 C 7.973448 7.886765 1.473993 9.324416 9.252107 25 C 5.021564 4.469878 7.297736 5.721070 5.228255 26 C 9.179397 9.242518 2.513203 10.543173 10.603595 27 C 8.199868 7.697707 2.493116 9.505173 9.068397 28 C 10.386642 10.253992 3.785355 11.744833 11.629441 29 C 9.528884 8.880530 3.773133 10.819224 10.242801 30 C 10.551278 10.099123 4.284300 11.878126 11.473123 31 C 11.901693 11.325715 5.712269 13.215909 12.691913 32 H 2.755392 3.866281 4.311041 3.982703 4.833714 33 H 4.160306 4.514245 3.668222 5.495294 5.774257 34 H 2.920282 4.137321 4.824607 4.196916 5.136738 35 H 4.569875 3.868217 4.149449 5.584048 5.010018 36 H 3.367625 3.038514 5.374205 4.146873 3.871880 37 H 4.545718 4.657202 4.298528 5.504441 5.597068 38 H 4.064120 2.942450 4.995411 5.125982 4.266958 39 H 3.350969 1.081224 6.701060 3.865881 2.141020 40 H 2.152838 3.866377 8.683036 1.081744 3.410148 41 H 3.837931 2.163821 8.987408 3.400446 1.082255 42 H 3.777845 4.849021 7.132037 4.482817 5.432770 43 H 7.599590 8.380054 2.217307 8.934910 9.626079 44 H 5.915145 5.040347 8.002397 6.517682 5.712431 45 H 9.287904 9.617552 2.743508 10.651749 10.951295 46 H 7.456554 6.753579 2.688247 8.718375 8.113324 47 H 11.308063 11.276609 4.656038 12.673944 12.650102 48 H 9.877850 8.975001 4.638488 11.116888 10.307037 21 22 23 24 25 21 C 0.000000 22 C 6.902535 0.000000 23 C 5.173861 8.877426 0.000000 24 C 7.861150 2.540017 9.868052 0.000000 25 C 2.101686 7.700222 5.784068 7.996845 0.000000 26 C 8.906582 3.025019 11.163628 1.405631 9.117232 27 C 8.035272 3.783539 9.859712 1.404688 7.816030 28 C 9.950229 4.409098 12.284600 2.429804 9.948788 29 C 9.176091 4.964143 11.108042 2.430081 8.766932 30 C 10.079082 5.223145 12.266925 2.810400 9.795080 31 C 11.307122 6.626805 13.546938 4.238380 10.874154 32 H 5.001619 4.211791 4.849357 5.696805 6.107031 33 H 3.196579 3.861893 6.153110 4.703789 3.874809 34 H 2.649951 4.639594 5.128911 6.094048 4.152463 35 H 6.468070 4.914238 5.736220 4.960928 6.612287 36 H 6.227164 5.795982 4.330066 6.435586 6.694093 37 H 7.058632 4.631941 5.943013 5.362851 7.668040 38 H 3.716119 5.722470 5.169613 5.700116 3.195774 39 H 4.746474 7.349723 3.363883 7.535065 4.393113 40 H 5.152116 8.524946 2.161035 10.027251 6.466601 41 H 5.863328 9.478895 2.144738 9.928629 5.693112 42 H 1.078903 6.968121 5.248059 8.245761 3.158274 43 H 7.631148 1.078155 9.841422 2.946989 8.497632 44 H 3.144606 8.517683 6.397536 8.561245 1.079282 45 H 9.054309 2.726167 11.389167 2.165079 9.491551 46 H 7.439313 4.058191 8.973285 2.149670 7.110281 47 H 10.798466 5.063106 13.265172 3.409751 10.858729 48 H 9.503688 5.904358 11.276128 3.410207 8.868664 26 27 28 29 30 26 C 0.000000 27 C 2.414808 0.000000 28 C 1.385612 2.789967 0.000000 29 C 2.789798 1.387195 2.427245 0.000000 30 C 2.415073 2.415124 1.404480 1.402817 0.000000 31 C 3.720483 3.721401 2.454538 2.454013 1.427980 32 H 6.811388 6.167945 8.084855 7.549238 8.415108 33 H 5.788241 5.020158 6.896040 6.263498 7.108070 34 H 7.120431 6.564865 8.344872 7.875315 8.686046 35 H 6.295577 4.768558 7.244706 5.959432 7.106972 36 H 7.721955 6.431315 8.792558 7.678841 8.780734 37 H 6.514936 5.575983 7.619138 6.830266 7.763549 38 H 7.029284 5.369138 7.895585 6.455182 7.651478 39 H 8.922973 7.166823 9.828499 8.259437 9.539337 40 H 11.185113 10.316876 12.434529 11.657082 12.658440 41 H 11.306956 9.615977 12.262507 10.716021 12.000014 42 H 9.221609 8.580277 10.344123 9.775428 10.603369 43 H 2.915019 4.323673 4.249722 5.321693 5.297964 44 H 9.680136 8.232124 10.401143 9.063128 10.123240 45 H 1.082550 3.403310 2.127551 3.872216 3.388078 46 H 3.394006 1.081451 3.871404 2.142004 3.395710 47 H 2.144519 3.872674 1.082711 3.408821 2.159507 48 H 3.872649 2.146328 3.408983 1.082853 2.157750 31 32 33 34 35 31 C 0.000000 32 H 9.816420 0.000000 33 H 8.426336 3.260190 0.000000 34 H 10.047969 2.639322 1.772134 0.000000 35 H 8.350576 3.059169 4.293195 4.782052 0.000000 36 H 10.064689 2.489936 4.736859 4.558502 1.773251 37 H 9.074615 2.465699 4.861094 4.901747 1.771002 38 H 8.822624 4.055959 2.615554 3.478469 3.518401 39 H 10.698109 4.331157 4.559666 4.598412 3.578600 40 H 14.022235 4.506516 6.170634 4.678341 6.449534 41 H 13.158489 5.809347 6.624862 6.132386 5.566721 42 H 11.876662 4.963019 3.581263 2.551330 6.894858 43 H 6.630578 5.140512 4.701417 5.416714 5.968103 44 H 11.106600 7.041685 4.769578 5.203703 7.218495 45 H 4.580137 6.835112 5.975256 7.126184 6.753567 46 H 4.593321 5.619390 4.547481 6.077228 3.920220 47 H 2.678308 8.954074 7.774871 9.173840 8.259643 48 H 2.677579 8.082560 6.758075 8.404639 6.175370 36 37 38 39 40 36 H 0.000000 37 H 1.768212 0.000000 38 H 4.029177 4.841325 0.000000 39 H 3.205322 4.740230 2.455125 0.000000 40 H 4.942819 6.143558 6.102686 4.947562 0.000000 41 H 4.540198 6.302347 4.808583 2.486003 4.298438 42 H 6.479883 7.229143 4.540711 5.394670 4.782545 43 H 6.825390 5.588586 6.716594 8.407459 9.355393 44 H 7.393347 8.424032 3.725162 4.801575 7.297887 45 H 8.020092 6.722069 7.540707 9.409932 11.204314 46 H 5.618760 4.978293 4.472137 6.163289 9.584306 47 H 9.770097 8.526736 8.919426 10.879321 13.324286 48 H 7.933070 7.246142 6.548710 8.247622 12.013143 41 42 43 44 45 41 H 0.000000 42 H 6.300308 0.000000 43 H 10.519168 7.624232 0.000000 44 H 5.997064 4.172120 9.316072 0.000000 45 H 11.725506 9.247365 2.252282 10.135774 0.000000 46 H 8.612084 8.049680 4.803800 7.500931 4.298604 47 H 13.305896 11.144152 4.692728 11.318063 2.447073 48 H 10.678158 10.191769 6.341681 9.048596 4.955047 46 47 48 46 H 0.000000 47 H 4.954112 0.000000 48 H 2.470020 4.304552 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701837 0.0616059 0.0586487 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 3073.0666267470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000046 -0.000097 -0.000020 Rot= 1.000000 -0.000076 -0.000008 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 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3561 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2324 2164. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482801 A.U. after 10 cycles NFock= 10 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 -0.000020951 -0.000001770 -0.000063488 2 9 -0.000012881 0.000001169 -0.000013423 3 9 -0.000075441 -0.000011495 -0.000013395 4 8 0.000011792 0.000012243 -0.000023246 5 7 -0.000028991 0.000023702 0.000082045 6 7 0.000012548 0.000000280 0.000024065 7 7 0.000010991 0.000005990 -0.000029922 8 7 0.000027723 -0.000016084 -0.000030729 9 7 -0.000054382 -0.000010776 0.000019407 10 6 -0.000002252 -0.000038773 0.000067501 11 6 -0.000001847 0.000026217 -0.000022230 12 6 0.000001537 0.000009222 -0.000030777 13 6 -0.000014019 0.000009852 -0.000085705 14 6 0.000004165 -0.000017653 -0.000008505 15 6 0.000005526 -0.000005804 0.000055192 16 6 0.000004794 -0.000012078 0.000054535 17 6 0.000018088 0.000004350 0.000021781 18 6 -0.000013380 0.000004133 -0.000020269 19 6 -0.000043544 -0.000006232 -0.000009436 20 6 -0.000063591 -0.000019088 0.000004799 21 6 0.000015709 -0.000048230 -0.000008858 22 6 0.000007194 -0.000004151 0.000025990 23 6 0.000138946 0.000029042 0.000011677 24 6 0.000015426 -0.000004725 -0.000009852 25 6 -0.000012738 0.000025310 0.000014344 26 6 0.000013375 0.000016575 -0.000021875 27 6 -0.000008711 0.000000660 -0.000012016 28 6 -0.000045428 -0.000010072 -0.000004230 29 6 0.000011589 -0.000008000 0.000032769 30 6 -0.000006975 0.000006142 -0.000012277 31 6 0.000070471 0.000015587 -0.000027264 32 1 0.000011672 -0.000016608 0.000011137 33 1 -0.000000261 0.000003216 -0.000004771 34 1 0.000003474 0.000000895 0.000001410 35 1 -0.000003323 0.000003784 0.000007168 36 1 -0.000004762 0.000002632 -0.000005332 37 1 -0.000003069 -0.000001069 -0.000007130 38 1 0.000004994 0.000015961 -0.000002028 39 1 0.000010067 0.000005388 0.000009434 40 1 0.000004956 -0.000000818 0.000000950 41 1 0.000001751 0.000002346 0.000004969 42 1 -0.000006086 0.000004933 0.000012081 43 1 0.000012797 -0.000002027 -0.000006941 44 1 -0.000003709 0.000005909 0.000003059 45 1 -0.000001998 -0.000005320 0.000015211 46 1 0.000001732 -0.000000066 0.000001297 47 1 0.000008300 0.000000211 0.000002287 48 1 -0.000001281 0.000005090 -0.000009410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138946 RMS 0.000025764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077406 RMS 0.000011957 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= -1.55D-07 DEPred=-9.29D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 8.06D-03 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00259 0.00321 0.00366 0.00644 Eigenvalues --- 0.00805 0.00889 0.01223 0.01462 0.01497 Eigenvalues --- 0.01628 0.01758 0.01767 0.02024 0.02037 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02150 Eigenvalues --- 0.02153 0.02156 0.02162 0.02187 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02296 Eigenvalues --- 0.02362 0.02470 0.02484 0.02906 0.03264 Eigenvalues --- 0.03698 0.04644 0.04772 0.05140 0.05416 Eigenvalues --- 0.05493 0.05603 0.05685 0.05855 0.06239 Eigenvalues --- 0.07059 0.07837 0.08726 0.09438 0.12931 Eigenvalues --- 0.14894 0.15890 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16017 Eigenvalues --- 0.16023 0.16050 0.16125 0.16401 0.17310 Eigenvalues --- 0.17573 0.18892 0.19291 0.21805 0.22171 Eigenvalues --- 0.22530 0.23153 0.23562 0.23724 0.23970 Eigenvalues --- 0.24108 0.24482 0.24877 0.24983 0.25002 Eigenvalues --- 0.25093 0.25295 0.25368 0.25748 0.25867 Eigenvalues --- 0.26937 0.27055 0.28092 0.28593 0.29893 Eigenvalues --- 0.31025 0.31783 0.33191 0.33632 0.34584 Eigenvalues --- 0.34706 0.34761 0.34856 0.35050 0.35275 Eigenvalues --- 0.35369 0.35630 0.35650 0.35707 0.35762 Eigenvalues --- 0.35791 0.35832 0.36078 0.36167 0.36334 Eigenvalues --- 0.36428 0.38261 0.41027 0.41431 0.41940 Eigenvalues --- 0.42664 0.43052 0.44203 0.45185 0.45563 Eigenvalues --- 0.46320 0.46593 0.46979 0.47386 0.47563 Eigenvalues --- 0.47772 0.48250 0.48667 0.49675 0.50660 Eigenvalues --- 0.52013 0.53043 0.54144 0.59764 0.61647 Eigenvalues --- 0.64334 0.72423 1.37074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.14667089D-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: 1.57513 0.38452 -0.42023 -0.53942 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00324286 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000839 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 3.33084 -0.00005 0.00030 -0.00022 0.00008 3.33092 R2 3.25332 0.00002 -0.00015 0.00002 -0.00012 3.25320 R3 2.57927 -0.00002 0.00010 -0.00006 0.00004 2.57931 R4 2.56393 0.00008 -0.00017 0.00020 0.00002 2.56396 R5 2.68137 0.00004 -0.00019 0.00014 -0.00005 2.68131 R6 1.84166 0.00001 -0.00002 0.00003 0.00001 1.84167 R7 2.57218 0.00004 -0.00011 0.00007 -0.00003 2.57215 R8 2.75873 -0.00000 0.00004 0.00003 0.00007 2.75879 R9 2.54234 -0.00004 0.00003 -0.00009 -0.00006 2.54228 R10 2.45182 -0.00000 -0.00005 0.00004 -0.00002 2.45180 R11 2.61383 -0.00002 0.00013 -0.00005 0.00008 2.61391 R12 2.50172 0.00000 -0.00006 0.00001 -0.00005 2.50168 R13 2.50623 0.00001 0.00001 0.00005 0.00006 2.50629 R14 2.56646 -0.00002 0.00012 -0.00005 0.00007 2.56654 R15 2.18649 -0.00006 0.00005 -0.00003 0.00002 2.18650 R16 2.97164 0.00001 -0.00005 -0.00004 -0.00009 2.97156 R17 2.93637 0.00000 0.00000 -0.00001 -0.00001 2.93636 R18 2.91739 0.00003 -0.00011 0.00004 -0.00007 2.91731 R19 2.90847 0.00001 -0.00005 0.00003 -0.00003 2.90845 R20 2.85797 0.00001 -0.00008 0.00004 -0.00004 2.85793 R21 2.06203 0.00001 -0.00002 0.00003 0.00001 2.06203 R22 2.06023 -0.00000 0.00001 -0.00001 0.00000 2.06024 R23 2.05525 -0.00000 0.00000 0.00001 0.00001 2.05526 R24 2.63734 0.00004 -0.00015 0.00008 -0.00007 2.63727 R25 2.64409 -0.00003 0.00010 -0.00006 0.00004 2.64413 R26 2.05827 -0.00001 0.00003 -0.00001 0.00001 2.05828 R27 2.06238 0.00001 0.00001 0.00001 0.00002 2.06240 R28 2.06345 -0.00000 0.00002 -0.00000 0.00001 2.06347 R29 2.61741 0.00001 0.00003 0.00002 0.00005 2.61746 R30 2.63239 0.00003 -0.00008 0.00006 -0.00002 2.63237 R31 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R32 2.59417 0.00001 -0.00003 0.00003 0.00000 2.59417 R33 2.78544 0.00001 -0.00006 0.00001 -0.00005 2.78539 R34 2.61669 -0.00002 -0.00004 -0.00003 -0.00007 2.61662 R35 2.04420 -0.00000 0.00001 -0.00001 -0.00000 2.04420 R36 2.61500 -0.00003 0.00013 -0.00008 0.00005 2.61505 R37 2.04517 -0.00000 0.00001 -0.00001 -0.00001 2.04516 R38 2.03883 0.00001 -0.00001 0.00001 0.00000 2.03884 R39 2.03742 0.00000 -0.00002 0.00001 -0.00001 2.03740 R40 2.65626 -0.00001 0.00004 -0.00001 0.00003 2.65629 R41 2.65447 -0.00000 -0.00003 -0.00001 -0.00003 2.65444 R42 2.03955 0.00000 -0.00001 0.00001 0.00000 2.03955 R43 2.61843 -0.00002 0.00006 -0.00004 0.00002 2.61845 R44 2.04572 0.00002 -0.00003 0.00003 -0.00000 2.04572 R45 2.62142 0.00000 0.00002 0.00001 0.00003 2.62144 R46 2.04365 -0.00000 0.00001 -0.00000 0.00001 2.04366 R47 2.65408 0.00000 -0.00003 0.00000 -0.00003 2.65405 R48 2.04603 0.00001 -0.00003 0.00002 -0.00002 2.04601 R49 2.65094 -0.00001 0.00002 -0.00002 0.00000 2.65094 R50 2.04629 0.00001 -0.00004 0.00002 -0.00002 2.04627 R51 2.69849 0.00002 -0.00003 0.00003 -0.00000 2.69849 A1 1.55902 0.00001 -0.00006 0.00005 -0.00001 1.55901 A2 1.88874 0.00001 0.00003 -0.00000 0.00003 1.88877 A3 2.10573 -0.00002 0.00006 -0.00002 0.00004 2.10576 A4 1.90570 0.00001 0.00001 0.00001 0.00002 1.90571 A5 2.27175 0.00001 -0.00007 0.00001 -0.00005 2.27170 A6 1.96539 0.00001 0.00003 -0.00000 0.00002 1.96542 A7 1.79805 -0.00000 0.00004 0.00000 0.00004 1.79809 A8 1.79864 0.00003 -0.00007 0.00005 -0.00002 1.79862 A9 1.87120 -0.00000 0.00007 -0.00002 0.00005 1.87125 A10 1.90229 -0.00001 0.00017 -0.00008 0.00009 1.90238 A11 1.92535 0.00000 -0.00001 -0.00004 -0.00005 1.92531 A12 1.92191 0.00001 -0.00013 0.00011 -0.00002 1.92189 A13 1.90829 -0.00000 0.00001 0.00003 0.00004 1.90833 A14 1.93380 0.00000 -0.00011 -0.00000 -0.00011 1.93369 A15 1.94977 -0.00001 -0.00001 -0.00001 -0.00002 1.94975 A16 1.98250 0.00000 -0.00001 0.00005 0.00004 1.98254 A17 1.85318 0.00001 -0.00004 0.00008 0.00004 1.85322 A18 1.92252 0.00001 -0.00002 0.00006 0.00004 1.92256 A19 1.88766 -0.00000 -0.00001 -0.00007 -0.00009 1.88758 A20 1.86241 -0.00001 0.00011 -0.00012 -0.00002 1.86239 A21 1.96101 0.00001 -0.00003 0.00003 0.00000 1.96101 A22 1.88635 -0.00001 -0.00004 -0.00001 -0.00005 1.88630 A23 1.87175 -0.00000 0.00005 -0.00004 0.00001 1.87176 A24 1.89709 0.00000 0.00015 0.00002 0.00016 1.89725 A25 1.94497 -0.00000 -0.00009 -0.00000 -0.00009 1.94488 A26 1.90104 0.00000 -0.00003 -0.00000 -0.00003 1.90101 A27 2.15148 -0.00001 0.00017 -0.00011 0.00006 2.15154 A28 2.10914 0.00000 -0.00007 0.00006 -0.00001 2.10913 A29 2.02253 0.00000 -0.00010 0.00006 -0.00005 2.02248 A30 1.93431 -0.00001 0.00009 -0.00003 0.00006 1.93438 A31 1.93262 -0.00000 0.00000 -0.00002 -0.00001 1.93260 A32 1.91367 0.00001 0.00001 0.00004 0.00005 1.91373 A33 1.89929 0.00000 -0.00003 -0.00001 -0.00004 1.89925 A34 1.89503 0.00000 -0.00007 0.00001 -0.00006 1.89498 A35 1.88790 -0.00000 -0.00001 0.00000 -0.00000 1.88789 A36 1.97701 -0.00000 -0.00003 0.00001 -0.00003 1.97698 A37 2.10092 -0.00000 -0.00013 -0.00001 -0.00015 2.10077 A38 2.20458 0.00000 0.00017 -0.00000 0.00017 2.20475 A39 2.08503 0.00002 -0.00003 0.00002 -0.00001 2.08502 A40 2.03261 -0.00000 -0.00007 0.00003 -0.00004 2.03257 A41 2.16555 -0.00001 0.00010 -0.00005 0.00005 2.16560 A42 2.13608 -0.00000 0.00002 -0.00002 0.00001 2.13609 A43 2.06477 -0.00001 0.00012 -0.00003 0.00009 2.06486 A44 2.08230 0.00001 -0.00014 0.00004 -0.00010 2.08220 A45 1.99640 -0.00001 -0.00008 0.00000 -0.00008 1.99632 A46 2.08284 0.00000 -0.00004 0.00001 -0.00004 2.08280 A47 2.20395 0.00000 0.00013 -0.00001 0.00011 2.20406 A48 2.04292 -0.00001 0.00005 -0.00006 -0.00000 2.04292 A49 2.11292 0.00000 -0.00007 -0.00000 -0.00007 2.11286 A50 2.12734 0.00001 0.00001 0.00006 0.00007 2.12741 A51 2.06394 -0.00001 0.00008 -0.00006 0.00002 2.06397 A52 2.11862 0.00000 -0.00006 0.00000 -0.00006 2.11857 A53 2.10061 0.00000 -0.00003 0.00006 0.00004 2.10065 A54 1.92594 -0.00002 0.00002 -0.00002 -0.00000 1.92594 A55 2.14697 0.00002 -0.00012 0.00007 -0.00005 2.14692 A56 2.21026 -0.00000 0.00010 -0.00005 0.00005 2.21032 A57 1.92691 -0.00002 0.00015 -0.00007 0.00009 1.92700 A58 2.10190 0.00002 -0.00024 0.00009 -0.00015 2.10175 A59 2.25437 -0.00000 0.00009 -0.00002 0.00007 2.25444 A60 2.06565 -0.00002 0.00012 -0.00008 0.00004 2.06569 A61 2.08218 -0.00001 0.00004 -0.00005 -0.00001 2.08218 A62 2.13535 0.00003 -0.00016 0.00013 -0.00003 2.13532 A63 2.12132 -0.00001 0.00016 -0.00004 0.00012 2.12144 A64 2.09421 0.00001 -0.00006 0.00004 -0.00003 2.09418 A65 2.06766 0.00000 -0.00010 0.00000 -0.00010 2.06757 A66 1.99642 -0.00002 0.00001 -0.00004 -0.00003 1.99639 A67 2.12699 0.00001 0.00001 0.00004 0.00005 2.12705 A68 2.15976 0.00000 -0.00002 -0.00000 -0.00002 2.15974 A69 2.11244 -0.00000 0.00003 -0.00000 0.00003 2.11248 A70 2.10131 -0.00000 0.00013 -0.00001 0.00012 2.10142 A71 2.06942 0.00000 -0.00016 0.00001 -0.00015 2.06927 A72 2.11204 -0.00001 0.00010 -0.00002 0.00008 2.11212 A73 2.07899 0.00000 -0.00003 0.00003 0.00000 2.07900 A74 2.09215 0.00000 -0.00007 -0.00001 -0.00008 2.09206 A75 2.09262 0.00001 0.00001 0.00003 0.00004 2.09266 A76 2.09692 -0.00000 -0.00005 -0.00001 -0.00006 2.09686 A77 2.09363 -0.00001 0.00004 -0.00001 0.00002 2.09366 A78 2.09280 0.00001 -0.00003 0.00003 -0.00000 2.09280 A79 2.09736 -0.00001 0.00003 -0.00003 -0.00000 2.09736 A80 2.09302 -0.00000 0.00000 0.00000 0.00001 2.09302 A81 2.08879 -0.00001 -0.00002 -0.00004 -0.00005 2.08873 A82 2.09655 0.00001 0.00002 0.00003 0.00005 2.09660 A83 2.09785 0.00001 -0.00001 0.00001 0.00000 2.09785 A84 3.14114 0.00001 -0.00010 0.00013 0.00003 3.14117 A85 3.14122 -0.00001 0.00032 -0.00034 -0.00002 3.14120 D1 0.00894 0.00000 -0.00001 0.00007 0.00006 0.00900 D2 3.11327 0.00000 0.00012 -0.00002 0.00011 3.11338 D3 -0.00563 -0.00000 0.00009 -0.00005 0.00005 -0.00558 D4 3.13315 0.00000 0.00041 0.00002 0.00043 3.13358 D5 -2.77683 -0.00000 0.00070 -0.00025 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-0.00041 -3.04076 D42 -3.09347 -0.00000 -0.00046 0.00020 -0.00026 -3.09372 D43 1.10288 -0.00000 -0.00048 0.00018 -0.00030 1.10257 D44 -0.99229 -0.00000 -0.00048 0.00017 -0.00031 -0.99259 D45 -0.98008 0.00000 -0.00060 0.00031 -0.00029 -0.98038 D46 -3.06692 0.00001 -0.00063 0.00029 -0.00034 -3.06726 D47 1.12110 0.00001 -0.00062 0.00028 -0.00034 1.12075 D48 -3.10354 0.00001 -0.00034 0.00021 -0.00014 -3.10368 D49 0.04831 0.00000 -0.00031 0.00012 -0.00018 0.04813 D50 1.12599 0.00001 -0.00043 0.00024 -0.00019 1.12580 D51 -2.00533 0.00001 -0.00039 0.00016 -0.00024 -2.00557 D52 -0.99542 -0.00001 -0.00020 0.00009 -0.00012 -0.99554 D53 2.15644 -0.00001 -0.00016 -0.00000 -0.00017 2.15628 D54 1.12834 -0.00000 -0.00062 0.00036 -0.00026 1.12808 D55 -0.98120 0.00000 -0.00065 0.00041 -0.00024 -0.98144 D56 -3.06307 -0.00000 -0.00064 0.00039 -0.00026 -3.06333 D57 -1.09218 -0.00000 -0.00058 0.00026 -0.00033 -1.09250 D58 3.08147 -0.00000 -0.00061 0.00031 -0.00030 3.08116 D59 0.99960 -0.00000 -0.00061 0.00028 -0.00032 0.99927 D60 -3.12150 0.00000 -0.00069 0.00041 -0.00028 -3.12178 D61 1.05215 0.00001 -0.00072 0.00046 -0.00026 1.05189 D62 -1.02972 0.00001 -0.00071 0.00044 -0.00027 -1.03000 D63 1.92062 0.00001 0.00042 0.00003 0.00045 1.92107 D64 -1.26346 0.00000 0.00057 -0.00007 0.00050 -1.26296 D65 -2.16037 0.00000 0.00037 0.00011 0.00048 -2.15989 D66 0.93874 -0.00000 0.00053 0.00000 0.00053 0.93926 D67 -0.11530 -0.00000 0.00040 -0.00002 0.00039 -0.11491 D68 2.98381 -0.00000 0.00056 -0.00012 0.00043 2.98424 D69 0.00701 0.00000 -0.00005 -0.00003 -0.00008 0.00694 D70 -3.13507 -0.00000 -0.00004 -0.00005 -0.00009 -3.13516 D71 3.13881 0.00000 -0.00009 0.00006 -0.00003 3.13878 D72 -0.00327 0.00000 -0.00008 0.00003 -0.00005 -0.00332 D73 3.13513 -0.00000 0.00006 0.00003 0.00008 3.13521 D74 0.00273 -0.00000 0.00008 0.00002 0.00010 0.00283 D75 0.00308 -0.00000 0.00009 -0.00006 0.00004 0.00312 D76 -3.12932 -0.00000 0.00012 -0.00006 0.00005 -3.12927 D77 -3.14055 -0.00000 0.00004 -0.00003 0.00002 -3.14053 D78 0.00154 -0.00000 0.00003 -0.00003 -0.00000 0.00153 D79 0.00151 0.00000 0.00003 -0.00000 0.00003 0.00155 D80 -3.13958 0.00000 0.00002 -0.00000 0.00001 -3.13957 D81 -0.00122 0.00000 -0.00006 0.00005 -0.00001 -0.00123 D82 -3.14028 -0.00000 -0.00002 0.00000 -0.00001 -3.14029 D83 3.13109 0.00000 -0.00009 0.00006 -0.00003 3.13106 D84 -0.00797 0.00000 -0.00004 0.00001 -0.00003 -0.00799 D85 0.00164 0.00000 -0.00015 0.00001 -0.00014 0.00150 D86 -3.13682 -0.00000 -0.00050 -0.00006 -0.00057 -3.13739 D87 3.14114 0.00000 0.00014 0.00007 0.00021 3.14135 D88 0.00268 -0.00000 -0.00021 -0.00000 -0.00022 0.00247 D89 -3.04669 -0.00001 -0.00570 -0.00012 -0.00583 -3.05251 D90 0.09589 -0.00001 -0.00576 -0.00009 -0.00585 0.09004 D91 0.09709 -0.00001 -0.00601 -0.00018 -0.00619 0.09090 D92 -3.04352 -0.00001 -0.00606 -0.00015 -0.00622 -3.04973 D93 -3.14148 0.00000 -0.00001 0.00002 0.00001 -3.14146 D94 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D95 -0.00038 0.00000 0.00001 0.00002 0.00004 -0.00035 D96 -3.14150 -0.00000 0.00002 -0.00000 0.00002 -3.14148 D97 3.14135 -0.00000 0.00002 -0.00005 -0.00002 3.14133 D98 -0.00072 -0.00000 0.00001 -0.00002 -0.00001 -0.00073 D99 -0.00275 -0.00000 -0.00003 0.00000 -0.00002 -0.00277 D100 3.13836 0.00000 -0.00003 0.00003 -0.00000 3.13836 D101 -3.13681 -0.00000 -0.00033 0.00001 -0.00032 -3.13713 D102 0.01097 -0.00000 -0.00065 0.00002 -0.00063 0.01034 D103 0.00381 -0.00000 -0.00027 -0.00002 -0.00029 0.00352 D104 -3.13159 -0.00000 -0.00059 -0.00001 -0.00061 -3.13220 D105 3.13769 -0.00000 0.00027 -0.00001 0.00027 3.13795 D106 -0.00263 -0.00000 0.00023 -0.00003 0.00020 -0.00243 D107 -0.00295 0.00000 0.00022 0.00002 0.00024 -0.00271 D108 3.13992 0.00000 0.00018 -0.00000 0.00017 3.14009 D109 -0.00211 0.00000 0.00014 0.00001 0.00015 -0.00196 D110 -3.14048 -0.00000 -0.00004 -0.00001 -0.00004 -3.14052 D111 3.13340 0.00000 0.00046 0.00000 0.00046 3.13386 D112 -0.00497 0.00000 0.00028 -0.00001 0.00027 -0.00470 D113 0.00041 -0.00000 -0.00004 -0.00001 -0.00005 0.00036 D114 -3.14007 -0.00000 -0.00009 -0.00001 -0.00009 -3.14017 D115 3.14072 0.00000 0.00000 0.00001 0.00002 3.14074 D116 0.00024 0.00000 -0.00004 0.00002 -0.00002 0.00021 D117 -0.00050 0.00000 0.00004 0.00000 0.00004 -0.00046 D118 3.14144 -0.00000 -0.00003 0.00000 -0.00003 3.14141 D119 3.13787 0.00000 0.00022 0.00002 0.00024 3.13811 D120 -0.00337 0.00000 0.00015 0.00002 0.00016 -0.00321 D121 0.00135 -0.00000 -0.00009 0.00000 -0.00009 0.00126 D122 -3.14060 0.00000 -0.00002 0.00000 -0.00002 -3.14062 D123 -3.14135 -0.00000 -0.00005 -0.00000 -0.00005 -3.14140 D124 -0.00011 0.00000 0.00003 -0.00000 0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.021378 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-1.089172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750047 -1.702218 2.554908 2 9 0 -3.579171 -1.144303 1.751557 3 9 0 -7.061154 -1.205371 -1.392918 4 8 0 -0.921127 0.298040 -1.307348 5 7 0 -2.141399 2.081921 0.705971 6 7 0 1.561719 -1.011950 0.217782 7 7 0 -1.828909 2.806335 -0.403186 8 7 0 -3.451353 3.839572 0.772326 9 7 0 8.715087 0.915837 -1.614657 10 6 0 -1.589055 -0.202143 -0.159769 11 6 0 -0.888111 -1.553363 0.234661 12 6 0 -1.451257 0.828353 0.995024 13 6 0 -3.075155 -0.471432 -0.479514 14 6 0 -0.811517 -2.524151 -0.957178 15 6 0 0.483222 -1.368223 0.844885 16 6 0 -3.992123 -0.926666 0.468947 17 6 0 -3.577791 -0.276998 -1.770774 18 6 0 2.668305 -0.966529 1.046458 19 6 0 -5.326686 -1.180600 0.198831 20 6 0 -4.910693 -0.517014 -2.096628 21 6 0 -3.110017 2.716882 1.390425 22 6 0 2.413689 -1.309278 2.351147 23 6 0 -5.758555 -0.965132 -1.098985 24 6 0 3.973157 -0.569485 0.487625 25 6 0 -2.643828 3.846266 -0.319662 26 6 0 5.146825 -0.608954 1.260152 27 6 0 4.063742 -0.137957 -0.846044 28 6 0 6.367143 -0.228266 0.725496 29 6 0 5.280027 0.244691 -1.392468 30 6 0 6.442904 0.203007 -0.608965 31 6 0 7.697978 0.596641 -1.164810 32 1 0 -1.514851 -2.007926 1.003586 33 1 0 -0.393912 1.050224 1.141308 34 1 0 -1.862180 0.440971 1.924508 35 1 0 -0.177362 -2.120520 -1.745391 36 1 0 -1.805504 -2.712238 -1.366712 37 1 0 -0.392946 -3.477428 -0.627942 38 1 0 -1.097369 1.254506 -1.369766 39 1 0 -2.898271 0.064091 -2.539511 40 1 0 -5.995895 -1.531162 0.973061 41 1 0 -5.281966 -0.362246 -3.101352 42 1 0 -3.523543 2.337901 2.312058 43 1 0 3.091113 -1.351221 3.188846 44 1 0 -2.650017 4.626729 -1.065110 45 1 0 5.114580 -0.944647 2.288832 46 1 0 3.167557 -0.104798 -1.450444 47 1 0 7.262332 -0.265311 1.333367 48 1 0 5.333892 0.576379 -2.421849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438329 0.000000 3 F 8.766244 4.692084 0.000000 4 O 4.659492 4.301447 6.321985 0.000000 5 N 5.108692 3.683606 6.278184 2.953769 0.000000 6 N 2.568547 5.366444 8.774149 3.194780 4.850098 7 N 5.977322 4.828444 6.667063 2.816580 1.361123 8 N 7.179192 5.080772 6.570417 4.823851 2.193107 9 N 9.363832 12.912178 15.919750 9.660887 11.162812 10 C 3.884726 2.915715 5.698331 1.418890 2.504303 11 C 2.844163 3.116105 6.393479 2.409683 3.874036 12 C 3.699022 2.998621 6.427226 2.421402 1.459891 13 C 5.035347 2.384211 4.154655 2.432536 2.965955 14 C 3.930497 4.111099 6.402110 2.845943 5.074500 15 C 1.762648 4.168361 7.870952 3.062798 4.337214 16 C 5.238405 1.364911 3.600440 3.753151 3.540191 17 C 6.282750 3.627538 3.624703 2.757407 3.709715 18 C 2.548798 6.289652 10.033442 4.474768 5.704580 19 C 6.538338 2.337966 2.354285 4.885069 4.587731 20 C 7.421958 4.120069 2.365063 4.147760 4.719959 21 C 5.982019 3.906311 6.224351 4.233204 1.345315 22 C 1.721519 6.025039 10.188300 5.204714 5.912331 23 C 7.500409 3.592689 1.356788 5.003972 5.062234 24 C 3.993142 7.678906 11.211459 5.284746 6.668240 25 C 7.111063 5.483666 6.795857 4.066095 2.101731 26 C 4.712035 8.756202 12.507167 6.650919 7.788847 27 C 4.999396 8.134763 11.189358 5.025118 6.770553 28 C 6.088600 10.040970 13.629437 7.584743 8.816612 29 C 6.316086 9.502609 12.426078 6.201967 7.928204 30 C 6.785912 10.384088 13.599915 7.397683 8.885361 31 C 8.209433 11.777528 14.870482 8.625453 10.125178 32 H 2.762213 2.359390 6.094981 3.318192 4.148250 33 H 3.298915 3.915894 7.480783 2.615272 2.075483 34 H 3.437207 2.343302 6.383187 3.369110 2.062889 35 H 4.419008 4.975334 6.953296 2.567976 5.246630 36 H 4.788537 3.915089 5.467467 3.138059 5.233813 37 H 3.819468 4.610587 7.086072 3.872301 5.978526 38 H 5.249593 4.653631 6.451221 0.974569 2.466435 39 H 6.510236 4.509668 4.500644 2.341380 3.895850 40 H 6.931034 2.568321 2.615105 5.856578 5.289880 41 H 8.376991 5.202101 2.606744 4.761444 5.507524 42 H 5.886010 3.527464 6.228668 4.902418 2.134329 43 H 2.450646 6.826514 11.139225 6.247710 6.732779 44 H 8.044907 6.488586 7.319766 4.667472 3.141890 45 H 4.437776 8.712625 12.722883 7.134882 8.019651 46 H 4.943577 7.540008 10.287909 4.110972 6.133260 47 H 6.779876 10.885113 14.610906 8.617409 9.712533 48 H 7.139450 9.991034 12.564652 6.359627 8.241960 6 7 8 9 10 6 N 0.000000 7 N 5.144051 0.000000 8 N 6.998262 2.254270 0.000000 9 N 7.631833 10.780422 12.738453 0.000000 10 C 3.275013 3.027824 4.546692 10.466228 0.000000 11 C 2.508999 4.505431 5.995252 10.086542 1.572480 12 C 3.615085 2.451536 3.621798 10.496315 1.553852 13 C 4.720061 3.507522 4.504818 11.925723 1.543777 14 C 3.049513 5.454913 7.103301 10.149974 2.575296 15 C 1.297437 4.932602 6.527425 8.889875 2.581358 16 C 5.560172 4.401750 4.806401 13.008052 2.587461 17 C 5.559592 3.799450 4.840402 12.351602 2.560470 18 C 1.383221 6.046561 7.786139 6.869382 4.490477 19 C 6.890494 5.337837 5.389610 14.312762 3.880187 20 C 6.891558 4.838365 5.416679 13.709385 3.857958 21 C 6.091338 2.205965 1.326270 12.333181 3.638287 22 C 2.316355 6.521063 7.962541 7.770865 4.853082 23 C 7.437908 5.490921 5.648909 14.604461 4.341545 24 C 2.466501 6.771534 8.639687 5.395523 5.611797 25 C 6.448080 1.323830 1.358153 11.802092 4.186612 26 C 3.755253 7.943032 9.693091 4.829286 6.895922 27 C 2.855821 6.602145 8.655432 4.830762 5.694665 28 C 4.895308 8.812378 10.627905 3.506868 8.005340 29 C 4.242390 7.620870 9.687440 3.507056 6.993103 30 C 5.097608 8.674246 10.631505 2.585025 8.054706 31 C 6.492519 9.809403 11.771859 1.157048 9.375347 32 H 3.327873 5.025409 6.164150 10.956971 2.149361 33 H 2.988303 2.743830 4.155064 9.517734 2.165546 34 H 4.092307 3.318766 3.924727 11.163770 2.198273 35 H 2.847345 5.366844 7.251249 9.397457 2.861337 36 H 4.091428 5.602104 7.085938 11.131362 2.793589 37 H 3.257997 6.449665 8.053141 10.160248 3.518147 38 H 3.837692 1.969162 4.100288 9.821352 1.956444 39 H 5.352760 3.636938 5.052565 11.681221 2.729121 40 H 7.612985 6.170227 5.946408 15.135953 4.740235 41 H 7.633793 5.407736 6.000983 14.133692 4.723996 42 H 6.439517 3.234774 2.151976 12.931567 4.037820 43 H 3.358775 7.375268 8.694123 7.735779 5.868354 44 H 7.153967 2.103853 2.153584 11.968221 5.026260 45 H 4.112980 8.338397 9.927928 5.626925 7.175353 46 H 2.486890 5.876743 8.019272 5.643027 4.929572 47 H 5.856534 9.751989 11.486857 3.492342 8.976665 48 H 4.870291 7.768747 9.901097 3.492745 7.324637 11 12 13 14 15 11 C 0.000000 12 C 2.562783 0.000000 13 C 2.542397 2.549657 0.000000 14 C 1.539083 3.931875 3.092875 0.000000 15 C 1.512350 2.930818 3.901322 2.501989 0.000000 16 C 3.175300 3.132547 1.395581 3.834325 4.512761 17 C 3.589604 3.659725 1.399214 3.655668 4.952198 18 C 3.694790 4.493888 5.963308 4.306960 2.230824 19 C 4.454344 4.437202 2.456107 4.850591 5.848728 20 C 4.763412 4.830737 2.446699 4.704274 6.202530 21 C 4.950520 2.544478 3.696381 6.185691 5.467821 22 C 3.929500 4.620210 6.232338 4.777330 2.449286 23 C 5.083882 5.114126 2.797878 5.188819 6.549878 24 C 4.966279 5.624560 7.115032 5.366682 3.597952 25 C 5.704893 3.501204 4.342132 6.659279 6.190760 26 C 6.193866 6.758019 8.405135 6.639756 4.743219 27 C 5.262332 5.893937 7.156074 5.429034 4.146434 28 C 7.391583 7.894078 9.521984 7.722411 5.994521 29 C 6.627704 7.165958 8.435365 6.705435 5.533224 30 C 7.585533 8.079704 9.542802 7.757916 6.332476 31 C 8.961135 9.403567 10.847617 9.066087 7.742884 32 H 1.091181 2.837004 2.644795 2.146104 2.103973 33 H 2.800875 1.090231 3.483039 4.165836 2.589617 34 H 2.789581 1.087594 2.843081 4.266141 3.152726 35 H 2.178861 4.222385 3.566390 1.089197 2.777022 36 H 2.179220 4.270723 2.724031 1.091377 3.454823 37 H 2.165941 4.721630 4.031412 1.091940 2.717653 38 H 3.240695 2.428801 2.771831 3.811849 3.779107 39 H 3.788527 3.894982 2.135805 3.682027 4.994012 40 H 5.160929 5.120696 3.429828 5.620465 6.482433 41 H 5.643909 5.733425 3.428699 5.408903 7.058482 42 H 5.138387 2.882305 3.985760 6.456202 5.651736 43 H 4.960069 5.495136 7.228675 5.813415 3.506499 44 H 6.556467 4.484289 5.149264 7.384228 7.028849 45 H 6.373574 6.922982 8.657911 6.939023 4.869689 46 H 4.624539 5.308910 6.328394 4.682906 3.751057 47 H 8.324419 8.788470 10.497269 8.691144 6.885591 48 H 7.092684 7.601103 8.693828 7.037372 6.162956 16 17 18 19 20 16 C 0.000000 17 C 2.368563 0.000000 18 C 6.685537 6.886650 0.000000 19 C 1.385100 2.784685 8.042647 0.000000 20 C 2.755678 1.392989 8.217193 2.425392 0.000000 21 C 3.860398 4.378962 6.861110 4.639383 5.085278 22 C 6.687563 7.345316 1.372778 8.035075 8.605635 23 C 2.362240 2.383393 8.695683 1.384653 1.383824 24 C 7.973306 7.886871 1.473967 9.324373 9.252238 25 C 5.022020 4.469823 7.297125 5.721532 5.228240 26 C 9.178633 9.242057 2.513282 10.542656 10.603305 27 C 8.200501 7.698537 2.493058 9.505735 9.069075 28 C 10.385951 10.253558 3.785427 11.744358 11.629159 29 C 9.529412 8.881227 3.773129 10.819706 10.243379 30 C 10.551201 10.099234 4.284372 11.878137 11.473262 31 C 11.901600 11.325784 5.712339 13.215898 12.692009 32 H 2.755328 3.866381 4.311048 3.982735 4.833827 33 H 4.160202 4.514291 3.667896 5.495188 5.774233 34 H 2.919888 4.136896 4.824657 4.196457 5.136214 35 H 4.569572 3.868092 4.150173 5.583815 5.009893 36 H 3.367375 3.038858 5.374556 4.146753 3.872207 37 H 4.545726 4.657472 4.298777 5.504612 5.597421 38 H 4.064232 2.942585 4.995141 5.126144 4.267089 39 H 3.350960 1.081224 6.701352 3.865872 2.140951 40 H 2.152823 3.866366 8.682888 1.081743 3.410153 41 H 3.837877 2.163774 8.987563 3.400428 1.082251 42 H 3.778098 4.848727 7.131618 4.482956 5.432424 43 H 7.599363 8.380099 2.217337 8.934687 9.626060 44 H 5.915638 5.040364 8.001737 6.518218 5.712511 45 H 9.286783 9.616832 2.743763 10.651000 10.950855 46 H 7.457918 6.755144 2.688188 8.719496 8.114530 47 H 11.306961 11.275819 4.656083 12.673133 12.649536 48 H 9.878786 8.976093 4.638435 11.117682 10.307900 21 22 23 24 25 21 C 0.000000 22 C 6.902483 0.000000 23 C 5.173891 8.877355 0.000000 24 C 7.860446 2.540068 9.868135 0.000000 25 C 2.101723 7.700086 5.784325 7.995941 0.000000 26 C 8.902448 3.025021 11.163319 1.405649 9.112577 27 C 8.038328 3.783741 9.860310 1.404670 7.819374 28 C 9.946487 4.409209 12.284310 2.429852 9.944434 29 C 9.178728 4.964409 11.108560 2.430132 8.769819 30 C 10.078464 5.223394 12.267040 2.810499 9.794168 31 C 11.306520 6.627079 13.547020 4.238476 10.873237 32 H 5.001800 4.211587 4.849458 5.696803 6.107138 33 H 3.196410 3.861811 6.153045 4.703409 3.874843 34 H 2.649926 4.639876 5.128390 6.093998 4.152506 35 H 6.467941 4.914599 5.736069 4.961741 6.612011 36 H 6.227271 5.795892 4.330205 6.436061 6.694256 37 H 7.058736 4.631744 5.943338 5.363159 7.667985 38 H 3.715905 5.722386 5.169794 5.699744 3.195539 39 H 4.746212 7.349939 3.363872 7.535350 4.392871 40 H 5.152510 8.524638 2.161041 10.027086 6.467164 41 H 5.862973 9.478910 2.144780 9.928797 5.692903 42 H 1.078906 6.968082 5.247907 8.245118 3.158324 43 H 7.631369 1.078147 9.841300 2.947152 8.497826 44 H 3.144641 8.517518 6.397896 8.560261 1.079284 45 H 9.047537 2.726105 11.388713 2.165165 9.484197 46 H 7.445827 4.058470 8.974362 2.149661 7.117708 47 H 10.792699 5.063110 13.264599 3.409762 10.852170 48 H 9.508669 5.904640 11.276906 3.410227 8.874422 26 27 28 29 30 26 C 0.000000 27 C 2.414739 0.000000 28 C 1.385625 2.789902 0.000000 29 C 2.789774 1.387209 2.427196 0.000000 30 C 2.415098 2.415135 1.404465 1.402817 0.000000 31 C 3.720521 3.721413 2.454557 2.454014 1.427978 32 H 6.811819 6.167545 8.085194 7.548889 8.415130 33 H 5.785046 5.023148 6.893425 6.265978 7.107973 34 H 7.118276 6.567166 8.343097 7.877307 8.686169 35 H 6.298022 4.767215 7.246823 5.958344 7.107613 36 H 7.723929 6.430090 8.794294 7.677814 8.781177 37 H 6.517829 5.573302 7.621526 6.827978 7.763685 38 H 7.027012 5.371248 7.893521 6.456889 7.651156 39 H 8.922668 7.167864 9.828207 8.260320 9.539595 40 H 11.184502 10.317289 12.433967 11.657435 12.658351 41 H 11.306779 9.616599 12.262319 10.716546 12.000170 42 H 9.217686 8.583145 10.340603 9.777928 10.602840 43 H 2.914923 4.324160 4.249882 5.322285 5.298444 44 H 9.675224 8.235580 10.396462 9.066147 10.122183 45 H 1.082550 3.403301 2.127472 3.872192 3.388036 46 H 3.393966 1.081456 3.871345 2.141970 3.395693 47 H 2.144487 3.872601 1.082702 3.408785 2.159500 48 H 3.872613 2.146327 3.408935 1.082841 2.157744 31 32 33 34 35 31 C 0.000000 32 H 9.816411 0.000000 33 H 8.426304 3.260023 0.000000 34 H 10.048121 2.639286 1.772118 0.000000 35 H 8.351108 3.059155 4.293430 4.782051 0.000000 36 H 10.065068 2.489748 4.736969 4.558297 1.773238 37 H 9.074652 2.465764 4.861057 4.901785 1.770979 38 H 8.822296 4.055928 2.615736 3.478364 3.518282 39 H 10.698313 4.331355 4.559901 4.598150 3.578618 40 H 14.022131 4.506438 6.170419 4.677837 6.449236 41 H 13.158594 5.809469 6.624825 6.131832 5.566610 42 H 11.876158 4.963180 3.580972 2.551209 6.894733 43 H 6.631116 5.140188 4.701569 5.417159 5.968370 44 H 11.105519 7.041786 4.769662 5.203755 7.218184 45 H 4.580083 6.836064 5.969909 7.122349 6.757387 46 H 4.593290 5.618639 4.553604 6.081646 3.916454 47 H 2.678365 8.954575 7.770817 9.170878 8.262542 48 H 2.677584 8.081926 6.762275 8.407890 6.172907 36 37 38 39 40 36 H 0.000000 37 H 1.768224 0.000000 38 H 4.029456 4.841251 0.000000 39 H 3.205870 4.740581 2.455329 0.000000 40 H 4.942556 6.143630 6.102814 4.947551 0.000000 41 H 4.540620 6.302748 4.808652 2.485846 4.298476 42 H 6.479885 7.229266 4.540473 5.394339 4.782790 43 H 6.825125 5.588139 6.716706 8.407729 9.354987 44 H 7.393551 8.423945 3.724973 4.801370 7.298538 45 H 8.023399 6.727213 7.537236 9.409370 11.203477 46 H 5.615789 4.972758 4.477031 6.165133 9.585235 47 H 9.772591 8.530399 8.916354 10.878675 13.323392 48 H 7.930907 7.242108 6.551935 8.248927 12.013793 41 42 43 44 45 41 H 0.000000 42 H 6.299829 0.000000 43 H 10.519178 7.624438 0.000000 44 H 5.996942 4.172175 9.316255 0.000000 45 H 11.725248 9.240824 2.251610 10.128086 0.000000 46 H 8.613142 8.055682 4.804418 7.508661 4.298655 47 H 13.305471 11.138656 4.692662 11.311031 2.446886 48 H 10.678914 10.196421 6.342366 9.054771 4.955011 46 47 48 46 H 0.000000 47 H 4.954045 0.000000 48 H 2.469947 4.304529 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701640 0.0616062 0.0586515 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 3073.0597680471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000040 -0.000161 -0.000003 Rot= 1.000000 -0.000124 -0.000011 0.000012 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= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2803 2555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2446 766. Error on total polarization charges = 0.02175 SCF Done: E(RB3LYP) = -1795.82482815 A.U. after 10 cycles NFock= 10 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 -0.000042661 0.000000508 -0.000075329 2 9 -0.000017113 0.000002605 -0.000019984 3 9 -0.000065921 -0.000011103 -0.000010136 4 8 0.000033694 0.000015988 -0.000026587 5 7 -0.000017207 -0.000006452 0.000087499 6 7 0.000012695 0.000000327 0.000032679 7 7 0.000037961 -0.000002889 -0.000046046 8 7 0.000048206 -0.000033655 -0.000033536 9 7 -0.000072301 -0.000018162 0.000027883 10 6 -0.000004973 -0.000021630 0.000078911 11 6 -0.000001958 0.000009627 -0.000031142 12 6 0.000002035 0.000028823 -0.000028087 13 6 -0.000029723 0.000008851 -0.000119769 14 6 0.000008397 -0.000030560 -0.000028348 15 6 0.000019047 -0.000010405 0.000081163 16 6 -0.000016653 -0.000021165 0.000080224 17 6 0.000013209 0.000002165 0.000020507 18 6 -0.000046293 -0.000004977 -0.000028764 19 6 -0.000018743 -0.000008650 0.000014664 20 6 -0.000071788 -0.000024359 0.000014955 21 6 -0.000009939 -0.000020095 -0.000018216 22 6 0.000028602 0.000000233 0.000037230 23 6 0.000135359 0.000039119 -0.000021559 24 6 0.000040060 0.000000138 -0.000004035 25 6 -0.000046858 0.000032540 0.000047986 26 6 0.000023921 0.000017120 -0.000021432 27 6 -0.000008830 0.000015607 -0.000050181 28 6 -0.000059879 -0.000018368 0.000012553 29 6 0.000008674 -0.000014864 0.000049990 30 6 -0.000013913 0.000007802 -0.000025813 31 6 0.000087216 0.000023808 -0.000033315 32 1 0.000014297 -0.000010435 0.000012530 33 1 0.000001530 -0.000004263 -0.000014142 34 1 0.000003743 0.000007680 0.000000378 35 1 -0.000003884 0.000007224 0.000012168 36 1 0.000000257 0.000003110 -0.000002646 37 1 -0.000007964 0.000003330 -0.000003740 38 1 0.000001616 0.000015130 -0.000005014 39 1 0.000017605 0.000007295 0.000018219 40 1 0.000000763 -0.000000822 -0.000001450 41 1 -0.000003958 0.000000959 0.000003967 42 1 -0.000007630 0.000012806 0.000012148 43 1 0.000019378 -0.000001714 -0.000011914 44 1 -0.000002056 0.000002941 0.000002976 45 1 -0.000004031 -0.000006063 0.000016841 46 1 0.000004933 -0.000003108 0.000008045 47 1 0.000013281 0.000000541 0.000003931 48 1 -0.000002205 0.000007462 -0.000016263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135359 RMS 0.000031758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079969 RMS 0.000015486 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= -1.40D-07 DEPred=-1.09D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.23D-02 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00260 0.00298 0.00348 0.00644 Eigenvalues --- 0.00793 0.00890 0.01225 0.01448 0.01498 Eigenvalues --- 0.01621 0.01758 0.01763 0.02024 0.02035 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02158 0.02162 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02297 Eigenvalues --- 0.02363 0.02470 0.02493 0.02910 0.03298 Eigenvalues --- 0.03667 0.04669 0.04774 0.05085 0.05397 Eigenvalues --- 0.05482 0.05546 0.05645 0.05869 0.06239 Eigenvalues --- 0.07131 0.07808 0.08760 0.09457 0.13048 Eigenvalues --- 0.15033 0.15916 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16024 0.16036 0.16147 0.16492 0.17294 Eigenvalues --- 0.17589 0.18895 0.19259 0.21605 0.22110 Eigenvalues --- 0.22510 0.23065 0.23525 0.23647 0.23977 Eigenvalues --- 0.24101 0.24502 0.24866 0.24985 0.25003 Eigenvalues --- 0.25032 0.25341 0.25462 0.25754 0.25897 Eigenvalues --- 0.26967 0.27174 0.27979 0.28604 0.29956 Eigenvalues --- 0.31030 0.31736 0.33037 0.33940 0.34589 Eigenvalues --- 0.34718 0.34773 0.34859 0.35043 0.35274 Eigenvalues --- 0.35458 0.35632 0.35658 0.35716 0.35750 Eigenvalues --- 0.35791 0.35829 0.36108 0.36197 0.36375 Eigenvalues --- 0.36655 0.38332 0.41043 0.41414 0.41750 Eigenvalues --- 0.42530 0.42801 0.44094 0.45196 0.45612 Eigenvalues --- 0.46137 0.46517 0.46988 0.47360 0.47575 Eigenvalues --- 0.47669 0.48226 0.48663 0.49953 0.50773 Eigenvalues --- 0.52064 0.53091 0.54131 0.57911 0.61304 Eigenvalues --- 0.65114 0.73398 1.35116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.66073262D-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: 2.36452 -1.36452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00446683 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00001589 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 3.33092 -0.00006 0.00011 -0.00013 -0.00002 3.33090 R2 3.25320 0.00004 -0.00017 0.00009 -0.00008 3.25312 R3 2.57931 -0.00002 0.00005 -0.00004 0.00002 2.57932 R4 2.56396 0.00007 0.00003 0.00007 0.00010 2.56406 R5 2.68131 0.00005 -0.00007 0.00008 0.00000 2.68131 R6 1.84167 0.00001 0.00001 0.00000 0.00001 1.84168 R7 2.57215 0.00005 -0.00005 0.00007 0.00002 2.57217 R8 2.75879 -0.00002 0.00009 -0.00005 0.00004 2.75883 R9 2.54228 -0.00001 -0.00008 0.00001 -0.00007 2.54220 R10 2.45180 -0.00001 -0.00002 -0.00001 -0.00003 2.45177 R11 2.61391 -0.00004 0.00011 -0.00007 0.00004 2.61395 R12 2.50168 0.00002 -0.00006 0.00004 -0.00002 2.50165 R13 2.50629 -0.00002 0.00008 -0.00003 0.00005 2.50633 R14 2.56654 -0.00005 0.00010 -0.00007 0.00002 2.56656 R15 2.18650 -0.00008 0.00003 -0.00004 -0.00001 2.18649 R16 2.97156 0.00002 -0.00012 0.00004 -0.00007 2.97148 R17 2.93636 0.00001 -0.00002 0.00000 -0.00002 2.93634 R18 2.91731 0.00006 -0.00010 0.00011 0.00001 2.91732 R19 2.90845 0.00002 -0.00004 0.00004 0.00001 2.90845 R20 2.85793 0.00002 -0.00006 0.00004 -0.00002 2.85791 R21 2.06203 0.00001 0.00001 0.00001 0.00002 2.06205 R22 2.06024 -0.00000 0.00000 -0.00001 -0.00000 2.06024 R23 2.05526 -0.00000 0.00001 -0.00000 0.00001 2.05526 R24 2.63727 0.00007 -0.00010 0.00008 -0.00001 2.63726 R25 2.64413 -0.00003 0.00005 -0.00005 0.00000 2.64414 R26 2.05828 -0.00001 0.00002 -0.00002 0.00000 2.05829 R27 2.06240 -0.00000 0.00003 -0.00001 0.00002 2.06243 R28 2.06347 -0.00001 0.00002 -0.00001 0.00001 2.06348 R29 2.61746 -0.00001 0.00007 -0.00002 0.00005 2.61752 R30 2.63237 0.00003 -0.00003 0.00004 0.00001 2.63238 R31 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R32 2.59417 0.00001 0.00000 0.00002 0.00002 2.59420 R33 2.78539 0.00002 -0.00007 0.00005 -0.00002 2.78538 R34 2.61662 0.00000 -0.00010 0.00003 -0.00007 2.61654 R35 2.04420 -0.00000 -0.00000 -0.00000 -0.00001 2.04419 R36 2.61505 -0.00005 0.00007 -0.00007 -0.00000 2.61505 R37 2.04516 -0.00000 -0.00001 -0.00000 -0.00001 2.04515 R38 2.03884 0.00001 0.00001 0.00001 0.00001 2.03885 R39 2.03740 0.00000 -0.00002 0.00000 -0.00002 2.03738 R40 2.65629 -0.00001 0.00005 -0.00001 0.00003 2.65633 R41 2.65444 0.00002 -0.00005 0.00003 -0.00002 2.65442 R42 2.03955 0.00000 0.00000 0.00000 0.00001 2.03956 R43 2.61845 -0.00004 0.00003 -0.00005 -0.00001 2.61844 R44 2.04572 0.00002 -0.00000 0.00002 0.00002 2.04575 R45 2.62144 -0.00001 0.00003 -0.00001 0.00002 2.62146 R46 2.04366 -0.00001 0.00001 -0.00002 -0.00000 2.04365 R47 2.65405 0.00001 -0.00004 0.00002 -0.00002 2.65404 R48 2.04601 0.00001 -0.00002 0.00002 0.00000 2.04601 R49 2.65094 -0.00002 0.00000 -0.00002 -0.00002 2.65092 R50 2.04627 0.00002 -0.00003 0.00003 -0.00000 2.04627 R51 2.69849 0.00002 -0.00001 0.00002 0.00002 2.69850 A1 1.55901 0.00001 -0.00001 0.00002 0.00000 1.55901 A2 1.88877 0.00001 0.00004 0.00003 0.00007 1.88883 A3 2.10576 -0.00002 0.00005 -0.00008 -0.00003 2.10574 A4 1.90571 0.00000 0.00002 -0.00000 0.00002 1.90573 A5 2.27170 0.00002 -0.00007 0.00008 0.00001 2.27171 A6 1.96542 0.00002 0.00003 0.00001 0.00005 1.96547 A7 1.79809 -0.00002 0.00005 -0.00003 0.00003 1.79812 A8 1.79862 0.00004 -0.00003 0.00006 0.00003 1.79865 A9 1.87125 -0.00001 0.00006 -0.00005 0.00001 1.87126 A10 1.90238 -0.00002 0.00013 -0.00010 0.00003 1.90242 A11 1.92531 0.00001 -0.00006 -0.00001 -0.00008 1.92523 A12 1.92189 0.00001 -0.00003 0.00006 0.00004 1.92193 A13 1.90833 -0.00001 0.00005 0.00001 0.00006 1.90840 A14 1.93369 0.00001 -0.00015 0.00009 -0.00006 1.93362 A15 1.94975 -0.00001 -0.00003 -0.00000 -0.00004 1.94971 A16 1.98254 0.00000 0.00005 -0.00001 0.00005 1.98259 A17 1.85322 0.00001 0.00006 0.00003 0.00009 1.85331 A18 1.92256 0.00001 0.00005 -0.00001 0.00004 1.92260 A19 1.88758 0.00000 -0.00012 0.00004 -0.00008 1.88750 A20 1.86239 -0.00001 -0.00002 -0.00006 -0.00008 1.86231 A21 1.96101 0.00002 0.00000 0.00002 0.00002 1.96104 A22 1.88630 0.00000 -0.00007 0.00001 -0.00007 1.88623 A23 1.87176 -0.00001 0.00002 0.00000 0.00002 1.87178 A24 1.89725 -0.00001 0.00022 -0.00011 0.00012 1.89737 A25 1.94488 0.00000 -0.00013 0.00005 -0.00008 1.94480 A26 1.90101 0.00001 -0.00005 0.00003 -0.00002 1.90100 A27 2.15154 -0.00001 0.00008 -0.00005 0.00003 2.15156 A28 2.10913 0.00000 -0.00001 -0.00000 -0.00001 2.10912 A29 2.02248 0.00001 -0.00006 0.00005 -0.00002 2.02246 A30 1.93438 -0.00002 0.00009 -0.00008 0.00000 1.93438 A31 1.93260 0.00000 -0.00002 0.00000 -0.00002 1.93258 A32 1.91373 0.00000 0.00007 -0.00000 0.00007 1.91380 A33 1.89925 0.00001 -0.00006 0.00002 -0.00003 1.89922 A34 1.89498 0.00001 -0.00008 0.00005 -0.00002 1.89495 A35 1.88789 -0.00000 -0.00001 0.00001 0.00000 1.88790 A36 1.97698 0.00000 -0.00003 0.00002 -0.00002 1.97697 A37 2.10077 0.00002 -0.00020 0.00006 -0.00014 2.10063 A38 2.20475 -0.00002 0.00024 -0.00007 0.00016 2.20491 A39 2.08502 0.00002 -0.00001 0.00004 0.00003 2.08505 A40 2.03257 -0.00000 -0.00006 0.00001 -0.00005 2.03252 A41 2.16560 -0.00002 0.00007 -0.00005 0.00002 2.16562 A42 2.13609 -0.00000 0.00001 -0.00001 0.00000 2.13609 A43 2.06486 -0.00003 0.00012 -0.00012 0.00001 2.06486 A44 2.08220 0.00003 -0.00013 0.00013 -0.00001 2.08219 A45 1.99632 -0.00000 -0.00011 0.00002 -0.00009 1.99623 A46 2.08280 0.00001 -0.00005 0.00001 -0.00004 2.08276 A47 2.20406 -0.00001 0.00016 -0.00002 0.00013 2.20420 A48 2.04292 -0.00001 -0.00000 -0.00003 -0.00003 2.04289 A49 2.11286 0.00001 -0.00009 0.00003 -0.00006 2.11280 A50 2.12741 0.00000 0.00009 -0.00000 0.00009 2.12750 A51 2.06397 -0.00001 0.00003 -0.00004 -0.00001 2.06396 A52 2.11857 0.00001 -0.00008 0.00005 -0.00003 2.11854 A53 2.10065 0.00000 0.00005 -0.00001 0.00004 2.10069 A54 1.92594 -0.00001 -0.00000 -0.00002 -0.00002 1.92592 A55 2.14692 0.00002 -0.00007 0.00009 0.00002 2.14694 A56 2.21032 -0.00001 0.00007 -0.00007 0.00000 2.21032 A57 1.92700 -0.00003 0.00012 -0.00006 0.00006 1.92706 A58 2.10175 0.00003 -0.00021 0.00012 -0.00009 2.10165 A59 2.25444 -0.00001 0.00009 -0.00005 0.00004 2.25447 A60 2.06569 -0.00002 0.00005 -0.00005 -0.00000 2.06569 A61 2.08218 -0.00001 -0.00001 -0.00002 -0.00003 2.08214 A62 2.13532 0.00003 -0.00004 0.00008 0.00004 2.13535 A63 2.12144 -0.00002 0.00017 -0.00005 0.00011 2.12155 A64 2.09418 0.00001 -0.00004 0.00001 -0.00002 2.09416 A65 2.06757 0.00001 -0.00013 0.00004 -0.00009 2.06747 A66 1.99639 -0.00001 -0.00004 -0.00000 -0.00005 1.99634 A67 2.12705 0.00000 0.00007 -0.00000 0.00007 2.12712 A68 2.15974 0.00000 -0.00003 0.00001 -0.00002 2.15972 A69 2.11248 -0.00000 0.00004 -0.00002 0.00003 2.11250 A70 2.10142 -0.00000 0.00016 -0.00001 0.00014 2.10157 A71 2.06927 0.00001 -0.00020 0.00003 -0.00017 2.06910 A72 2.11212 -0.00002 0.00011 -0.00005 0.00006 2.11218 A73 2.07900 0.00000 0.00000 -0.00001 -0.00001 2.07899 A74 2.09206 0.00001 -0.00011 0.00006 -0.00005 2.09201 A75 2.09266 0.00001 0.00005 0.00001 0.00006 2.09273 A76 2.09686 -0.00000 -0.00008 0.00002 -0.00006 2.09680 A77 2.09366 -0.00001 0.00003 -0.00003 0.00000 2.09366 A78 2.09280 0.00001 -0.00000 0.00003 0.00003 2.09283 A79 2.09736 -0.00001 -0.00001 -0.00002 -0.00003 2.09733 A80 2.09302 -0.00000 0.00001 -0.00001 0.00000 2.09303 A81 2.08873 -0.00001 -0.00007 -0.00001 -0.00008 2.08865 A82 2.09660 0.00000 0.00007 -0.00000 0.00006 2.09666 A83 2.09785 0.00001 0.00000 0.00001 0.00002 2.09787 A84 3.14117 0.00001 0.00004 -0.00000 0.00003 3.14120 A85 3.14120 -0.00000 -0.00003 0.00011 0.00008 3.14128 D1 0.00900 0.00000 0.00008 -0.00007 0.00001 0.00902 D2 3.11338 -0.00000 0.00015 -0.00000 0.00015 3.11352 D3 -0.00558 -0.00000 0.00006 0.00006 0.00012 -0.00546 D4 3.13358 0.00000 0.00058 0.00010 0.00069 3.13427 D5 -2.77638 -0.00000 0.00062 0.00007 0.00068 -2.77570 D6 -0.69639 0.00000 0.00069 0.00006 0.00075 -0.69564 D7 1.43037 0.00000 0.00055 0.00010 0.00064 1.43102 D8 -3.14067 -0.00000 0.00008 -0.00016 -0.00008 -3.14075 D9 -0.00358 0.00000 0.00000 0.00007 0.00007 -0.00351 D10 -1.00545 -0.00000 0.00019 -0.00041 -0.00022 -1.00567 D11 1.08780 -0.00001 0.00042 -0.00052 -0.00010 1.08771 D12 3.13485 -0.00000 0.00034 -0.00048 -0.00014 3.13471 D13 2.14169 -0.00001 0.00029 -0.00069 -0.00040 2.14129 D14 -2.04823 -0.00001 0.00052 -0.00081 -0.00028 -2.04852 D15 -0.00119 -0.00001 0.00044 -0.00077 -0.00033 -0.00151 D16 -0.00002 -0.00000 0.00003 -0.00011 -0.00009 -0.00011 D17 -3.13700 0.00000 -0.00011 0.00006 -0.00005 -3.13704 D18 3.13651 0.00000 -0.00006 0.00015 0.00008 3.13659 D19 -0.00047 0.00001 -0.00020 0.00032 0.00012 -0.00034 D20 -0.00978 -0.00000 -0.00021 0.00006 -0.00014 -0.00993 D21 -3.11152 0.00000 -0.00026 -0.00002 -0.00028 -3.11180 D22 0.00545 -0.00000 0.00026 -0.00001 0.00025 0.00570 D23 -3.13453 -0.00000 -0.00018 -0.00003 -0.00021 -3.13474 D24 0.00614 -0.00000 -0.00003 -0.00001 -0.00004 0.00610 D25 -3.13864 -0.00000 -0.00000 -0.00004 -0.00004 -3.13868 D26 0.00352 0.00000 -0.00004 0.00010 0.00006 0.00358 D27 3.14029 -0.00000 0.00010 -0.00008 0.00002 3.14031 D28 -0.00619 0.00000 0.00004 -0.00006 -0.00001 -0.00620 D29 3.13865 -0.00000 0.00002 -0.00003 -0.00001 3.13864 D30 -0.92107 -0.00001 -0.00001 0.00021 0.00020 -0.92087 D31 1.26671 -0.00000 0.00008 0.00019 0.00027 1.26698 D32 -2.97514 -0.00001 0.00012 0.00014 0.00026 -2.97488 D33 -2.98846 0.00001 -0.00018 0.00032 0.00013 -2.98833 D34 -0.80068 0.00001 -0.00010 0.00030 0.00020 -0.80048 D35 1.24065 0.00001 -0.00006 0.00025 0.00019 1.24084 D36 1.16627 -0.00000 -0.00001 0.00016 0.00015 1.16642 D37 -2.92913 0.00000 0.00007 0.00015 0.00022 -2.92891 D38 -0.88780 -0.00001 0.00011 0.00010 0.00020 -0.88759 D39 1.14130 0.00001 -0.00049 0.00024 -0.00025 1.14105 D40 -0.94559 0.00000 -0.00055 0.00029 -0.00026 -0.94585 D41 -3.04076 0.00000 -0.00056 0.00029 -0.00027 -3.04103 D42 -3.09372 -0.00000 -0.00035 0.00015 -0.00020 -3.09392 D43 1.10257 -0.00000 -0.00041 0.00020 -0.00021 1.10237 D44 -0.99259 -0.00000 -0.00042 0.00020 -0.00022 -0.99281 D45 -0.98038 0.00001 -0.00040 0.00026 -0.00014 -0.98051 D46 -3.06726 0.00000 -0.00046 0.00031 -0.00015 -3.06741 D47 1.12075 0.00000 -0.00047 0.00031 -0.00016 1.12060 D48 -3.10368 0.00000 -0.00018 0.00009 -0.00010 -3.10377 D49 0.04813 0.00000 -0.00025 0.00005 -0.00020 0.04793 D50 1.12580 0.00001 -0.00026 0.00016 -0.00010 1.12570 D51 -2.00557 0.00001 -0.00032 0.00012 -0.00021 -2.00577 D52 -0.99554 -0.00001 -0.00016 0.00002 -0.00015 -0.99568 D53 2.15628 -0.00001 -0.00023 -0.00002 -0.00025 2.15603 D54 1.12808 -0.00000 -0.00036 0.00041 0.00005 1.12813 D55 -0.98144 0.00000 -0.00033 0.00043 0.00010 -0.98134 D56 -3.06333 -0.00000 -0.00035 0.00042 0.00006 -3.06326 D57 -1.09250 -0.00000 -0.00044 0.00042 -0.00002 -1.09253 D58 3.08116 0.00000 -0.00041 0.00044 0.00003 3.08119 D59 0.99927 -0.00000 -0.00044 0.00043 -0.00001 0.99927 D60 -3.12178 0.00001 -0.00038 0.00047 0.00009 -3.12169 D61 1.05189 0.00001 -0.00035 0.00049 0.00014 1.05203 D62 -1.03000 0.00001 -0.00037 0.00048 0.00011 -1.02989 D63 1.92107 0.00000 0.00062 -0.00002 0.00060 1.92167 D64 -1.26296 0.00000 0.00068 0.00007 0.00075 -1.26222 D65 -2.15989 0.00000 0.00066 -0.00003 0.00062 -2.15927 D66 0.93926 -0.00000 0.00072 0.00005 0.00077 0.94004 D67 -0.11491 -0.00000 0.00053 -0.00002 0.00051 -0.11440 D68 2.98424 -0.00000 0.00059 0.00007 0.00066 2.98491 D69 0.00694 0.00000 -0.00010 0.00003 -0.00008 0.00686 D70 -3.13516 -0.00000 -0.00013 0.00001 -0.00011 -3.13527 D71 3.13878 0.00000 -0.00004 0.00006 0.00002 3.13880 D72 -0.00332 0.00000 -0.00007 0.00005 -0.00002 -0.00333 D73 3.13521 -0.00000 0.00011 -0.00002 0.00009 3.13530 D74 0.00283 -0.00000 0.00013 -0.00005 0.00008 0.00291 D75 0.00312 -0.00000 0.00005 -0.00006 -0.00001 0.00311 D76 -3.12927 -0.00000 0.00007 -0.00009 -0.00002 -3.12929 D77 -3.14053 -0.00000 0.00002 -0.00003 -0.00001 -3.14055 D78 0.00153 -0.00000 -0.00001 -0.00002 -0.00002 0.00151 D79 0.00155 -0.00000 0.00004 -0.00002 0.00002 0.00157 D80 -3.13957 0.00000 0.00002 -0.00000 0.00001 -3.13956 D81 -0.00123 0.00000 -0.00002 0.00004 0.00002 -0.00121 D82 -3.14029 0.00000 -0.00002 0.00000 -0.00001 -3.14030 D83 3.13106 0.00000 -0.00003 0.00007 0.00003 3.13109 D84 -0.00799 0.00000 -0.00004 0.00003 -0.00000 -0.00800 D85 0.00150 0.00000 -0.00019 -0.00004 -0.00023 0.00126 D86 -3.13739 -0.00000 -0.00077 -0.00009 -0.00086 -3.13825 D87 3.14135 0.00000 0.00028 -0.00003 0.00026 -3.14158 D88 0.00247 -0.00000 -0.00030 -0.00008 -0.00037 0.00209 D89 -3.05251 -0.00001 -0.00795 -0.00013 -0.00808 -3.06059 D90 0.09004 -0.00001 -0.00799 -0.00012 -0.00810 0.08194 D91 0.09090 -0.00001 -0.00845 -0.00014 -0.00859 0.08231 D92 -3.04973 -0.00001 -0.00848 -0.00013 -0.00861 -3.05835 D93 -3.14146 0.00000 0.00002 0.00001 0.00003 -3.14143 D94 0.00059 -0.00000 -0.00001 -0.00000 -0.00001 0.00058 D95 -0.00035 0.00000 0.00005 -0.00001 0.00004 -0.00031 D96 -3.14148 -0.00000 0.00002 -0.00002 0.00000 -3.14148 D97 3.14133 -0.00000 -0.00003 -0.00001 -0.00005 3.14128 D98 -0.00073 -0.00000 -0.00001 -0.00000 -0.00001 -0.00074 D99 -0.00277 0.00000 -0.00003 0.00002 -0.00001 -0.00279 D100 3.13836 0.00000 -0.00001 0.00003 0.00002 3.13838 D101 -3.13713 -0.00000 -0.00043 -0.00001 -0.00044 -3.13757 D102 0.01034 -0.00000 -0.00086 -0.00002 -0.00088 0.00946 D103 0.00352 -0.00000 -0.00040 -0.00002 -0.00041 0.00310 D104 -3.13220 -0.00000 -0.00083 -0.00003 -0.00085 -3.13306 D105 3.13795 0.00000 0.00036 0.00001 0.00037 3.13833 D106 -0.00243 -0.00000 0.00027 -0.00005 0.00022 -0.00221 D107 -0.00271 0.00000 0.00033 0.00002 0.00035 -0.00236 D108 3.14009 -0.00000 0.00023 -0.00004 0.00020 3.14029 D109 -0.00196 0.00000 0.00021 0.00001 0.00021 -0.00175 D110 -3.14052 -0.00000 -0.00006 -0.00001 -0.00007 -3.14059 D111 3.13386 0.00000 0.00063 0.00002 0.00065 3.13451 D112 -0.00470 0.00000 0.00036 0.00000 0.00037 -0.00433 D113 0.00036 -0.00000 -0.00007 -0.00002 -0.00009 0.00027 D114 -3.14017 -0.00000 -0.00013 -0.00001 -0.00014 -3.14030 D115 3.14074 0.00000 0.00002 0.00004 0.00006 3.14080 D116 0.00021 0.00000 -0.00003 0.00005 0.00002 0.00023 D117 -0.00046 -0.00000 0.00006 -0.00000 0.00006 -0.00040 D118 3.14141 -0.00000 -0.00004 -0.00001 -0.00005 3.14136 D119 3.13811 0.00000 0.00033 0.00001 0.00034 3.13844 D120 -0.00321 0.00000 0.00022 0.00000 0.00023 -0.00298 D121 0.00126 0.00000 -0.00013 0.00001 -0.00012 0.00114 D122 -3.14062 0.00000 -0.00002 0.00001 -0.00001 -3.14063 D123 -3.14140 -0.00000 -0.00007 0.00000 -0.00007 -3.14148 D124 -0.00009 0.00000 0.00003 0.00001 0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.029388 0.001800 NO RMS Displacement 0.004467 0.001200 NO Predicted change in Energy=-1.330508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750003 -1.705568 2.553324 2 9 0 -3.578931 -1.145595 1.751160 3 9 0 -7.061767 -1.203236 -1.392447 4 8 0 -0.921365 0.298398 -1.307455 5 7 0 -2.140655 2.081409 0.707116 6 7 0 1.561607 -1.012083 0.217165 7 7 0 -1.827860 2.806480 -0.401540 8 7 0 -3.450271 3.839239 0.774371 9 7 0 8.714857 0.916640 -1.614480 10 6 0 -1.589035 -0.202349 -0.159971 11 6 0 -0.888221 -1.553882 0.233465 12 6 0 -1.450841 0.827454 0.995382 13 6 0 -3.075273 -0.471121 -0.479531 14 6 0 -0.811908 -2.523850 -0.959066 15 6 0 0.483165 -1.369382 0.843742 16 6 0 -3.992115 -0.926851 0.468805 17 6 0 -3.578210 -0.275544 -1.770504 18 6 0 2.668166 -0.967345 1.045951 19 6 0 -5.326851 -1.180210 0.198856 20 6 0 -4.911267 -0.514960 -2.096185 21 6 0 -3.109279 2.716039 1.391789 22 6 0 2.413533 -1.312029 2.350140 23 6 0 -5.758969 -0.963618 -1.098651 24 6 0 3.972952 -0.569533 0.487531 25 6 0 -2.642563 3.846522 -0.317492 26 6 0 5.145143 -0.600426 1.262717 27 6 0 4.065047 -0.145939 -0.848566 28 6 0 6.365428 -0.219561 0.728130 29 6 0 5.281328 0.236875 -1.394912 30 6 0 6.442738 0.203493 -0.608861 31 6 0 7.697786 0.597337 -1.164636 32 1 0 -1.514900 -2.008990 1.002131 33 1 0 -0.393451 1.049017 1.141798 34 1 0 -1.861832 0.439601 1.924643 35 1 0 -0.177767 -2.119774 -1.747063 36 1 0 -1.805980 -2.711434 -1.368656 37 1 0 -0.393482 -3.477462 -0.630606 38 1 0 -1.096922 1.255055 -1.368963 39 1 0 -2.898818 0.065984 -2.539162 40 1 0 -5.995889 -1.531187 0.973040 41 1 0 -5.282745 -0.359288 -3.100687 42 1 0 -3.523059 2.336519 2.313094 43 1 0 3.090983 -1.355577 3.187723 44 1 0 -2.648500 4.627511 -1.062397 45 1 0 5.111857 -0.929096 2.293643 46 1 0 3.170041 -0.119209 -1.455026 47 1 0 7.259399 -0.249917 1.338162 48 1 0 5.336292 0.562261 -2.426243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438098 0.000000 3 F 8.766139 4.692092 0.000000 4 O 4.659931 4.301500 6.321919 0.000000 5 N 5.109362 3.684049 6.278088 2.953690 0.000000 6 N 2.568513 5.366200 8.774392 3.194836 4.849380 7 N 5.977890 4.829002 6.667345 2.816538 1.361134 8 N 7.179962 5.081264 6.569974 4.823579 2.193077 9 N 9.364051 12.911916 15.919957 9.660914 11.161928 10 C 3.884937 2.915789 5.698383 1.418890 2.504331 11 C 2.844035 3.116090 6.393685 2.409662 3.874051 12 C 3.699608 2.998815 6.427123 2.421425 1.459912 13 C 5.035356 2.384234 4.154701 2.432475 2.965982 14 C 3.930144 4.111122 6.402544 2.845776 5.074459 15 C 1.762638 4.168227 7.871095 3.062979 4.337171 16 C 5.238254 1.364919 3.600473 3.753110 3.540384 17 C 6.282824 3.627548 3.624735 2.757290 3.709500 18 C 2.548822 6.289302 10.033595 4.474970 5.703900 19 C 6.538171 2.337963 2.354296 4.885034 4.587845 20 C 7.421958 4.120059 2.365083 4.147646 4.719737 21 C 5.982794 3.906654 6.223733 4.232951 1.345275 22 C 1.721478 6.024625 10.188233 5.205095 5.912324 23 C 7.500275 3.592646 1.356840 5.003868 5.062132 24 C 3.993178 7.678512 11.211642 5.284848 6.667226 25 C 7.111736 5.484282 6.795951 4.065923 2.101752 26 C 4.712139 8.754728 12.506875 6.649525 7.783558 27 C 4.999481 8.135619 11.190160 5.027159 6.774361 28 C 6.088723 10.039642 13.629161 7.583485 8.811831 29 C 6.316213 9.503325 12.426822 6.203614 7.931372 30 C 6.786100 10.383814 13.600167 7.397774 8.884425 31 C 8.209645 11.777267 14.870721 8.625516 10.124270 32 H 2.761893 2.359390 6.095160 3.318209 4.148490 33 H 3.299641 3.915984 7.480740 2.615522 2.075452 34 H 3.437829 2.343368 6.382893 3.369105 2.062922 35 H 4.418784 4.975391 6.953794 2.567830 5.246509 36 H 4.788188 3.915158 5.467954 3.137735 5.233754 37 H 3.818976 4.610586 7.086503 3.872197 5.978558 38 H 5.249833 4.653886 6.451598 0.974574 2.466240 39 H 6.510430 4.509694 4.500668 2.341248 3.895519 40 H 6.930712 2.568236 2.615182 5.856521 5.290028 41 H 8.377014 5.202084 2.606771 4.761289 5.507185 42 H 5.886870 3.527607 6.227628 4.902154 2.134312 43 H 2.450539 6.826094 11.139097 6.248295 6.733225 44 H 8.045567 6.489266 7.320073 4.667362 3.141930 45 H 4.438030 8.710394 12.722403 7.132630 8.011188 46 H 4.943681 7.541997 10.289262 4.115310 6.141748 47 H 6.779954 10.883116 14.610299 8.615384 9.705376 48 H 7.139550 9.992431 12.565730 6.362357 8.248059 6 7 8 9 10 6 N 0.000000 7 N 5.143219 0.000000 8 N 6.997480 2.254235 0.000000 9 N 7.631768 10.779220 12.737289 0.000000 10 C 3.274820 3.027944 4.546607 10.466036 0.000000 11 C 2.509077 4.505430 5.995201 10.086500 1.572441 12 C 3.614466 2.451545 3.621797 10.495749 1.553844 13 C 4.720029 3.507818 4.504676 11.925651 1.543781 14 C 3.050005 5.454852 7.103145 10.150162 2.575237 15 C 1.297420 4.932482 6.527363 8.889854 2.581359 16 C 5.560073 4.402188 4.806515 13.007907 2.587480 17 C 5.559769 3.799560 4.839855 12.351726 2.560467 18 C 1.383243 6.045762 7.785389 6.869480 4.490348 19 C 6.890533 5.338268 5.389586 14.312740 3.880237 20 C 6.891793 4.838511 5.416056 13.709587 3.857963 21 C 6.090633 2.205956 1.326295 12.332302 3.638144 22 C 2.316318 6.520987 7.962588 7.771220 4.853101 23 C 7.438048 5.491195 5.648516 14.604557 4.341544 24 C 2.466482 6.770327 8.638506 5.395630 5.611575 25 C 6.447243 1.323818 1.358165 11.800736 4.186657 26 C 3.755579 7.937224 9.686602 4.829348 6.894321 27 C 2.855381 6.606282 8.659999 4.830779 5.696138 28 C 4.895496 8.806989 10.621862 3.506934 8.003906 29 C 4.242053 7.624317 9.691421 3.507052 6.994275 30 C 5.097587 8.673023 10.630316 2.585028 8.054539 31 C 6.492480 9.808188 11.770678 1.157042 9.375174 32 H 3.327896 5.025633 6.164359 10.956910 2.149402 33 H 2.987529 2.743737 4.155056 9.517135 2.165627 34 H 4.091797 3.318794 3.924768 11.163301 2.198211 35 H 2.847910 5.366676 7.250983 9.397667 2.861304 36 H 4.091853 5.602068 7.085731 11.131548 2.793473 37 H 3.258708 6.449638 8.053076 10.160609 3.518126 38 H 3.837120 1.969034 4.100017 9.820683 1.956492 39 H 5.353032 3.636852 5.051837 11.681443 2.729118 40 H 7.612921 6.170680 5.946522 15.135824 4.740242 41 H 7.634097 5.407745 6.000139 14.133989 4.723975 42 H 6.438935 3.234779 2.152006 12.930911 4.037617 43 H 3.358749 7.375672 8.694733 7.736413 5.868522 44 H 7.153132 2.103887 2.153585 11.966672 5.026370 45 H 4.113748 8.329358 9.917421 5.626879 7.172889 46 H 2.486062 5.886298 8.029200 5.642995 4.932837 47 H 5.856823 9.744045 11.477635 3.492464 8.974489 48 H 4.869744 7.775668 9.908895 3.492742 7.326716 11 12 13 14 15 11 C 0.000000 12 C 2.562775 0.000000 13 C 2.542426 2.549597 0.000000 14 C 1.539088 3.931837 3.092971 0.000000 15 C 1.512342 2.930778 3.901333 2.502024 0.000000 16 C 3.175328 3.132562 1.395575 3.834440 4.512708 17 C 3.589718 3.659566 1.399216 3.655918 4.952325 18 C 3.694868 4.493338 5.963256 4.307403 2.230864 19 C 4.454465 4.437186 2.456139 4.850861 5.848756 20 C 4.763562 4.830570 2.446705 4.704617 6.202669 21 C 4.950458 2.544466 3.696078 6.185537 5.467785 22 C 3.929425 4.620189 6.232267 4.777324 2.449254 23 C 5.084007 5.113988 2.797872 5.189144 6.549944 24 C 4.966336 5.623790 7.114940 5.367205 3.597952 25 C 5.704878 3.501230 4.342296 6.659171 6.190662 26 C 6.194346 6.754059 8.404010 6.642465 4.743509 27 C 5.261935 5.896835 7.157241 5.426912 4.146155 28 C 7.391924 7.890611 9.520954 7.724671 5.994704 29 C 6.627349 7.168290 8.436347 6.703662 5.532992 30 C 7.585568 8.079079 9.542765 7.758282 6.332496 31 C 8.961135 9.402979 10.847570 9.066364 7.742888 32 H 1.091191 2.837176 2.644830 2.146059 2.103913 33 H 2.800883 1.090230 3.483058 4.165827 2.589584 34 H 2.789619 1.087598 2.842870 4.266164 3.152741 35 H 2.178869 4.222307 3.566544 1.089198 2.777083 36 H 2.179220 4.270659 2.724087 1.091389 3.454850 37 H 2.165998 4.721668 4.031490 1.091944 2.717759 38 H 3.240595 2.428626 2.772119 3.811741 3.778942 39 H 3.788657 3.894800 2.135812 3.682273 4.994209 40 H 5.160984 5.120659 3.429826 5.620682 6.482364 41 H 5.644064 5.733203 3.428687 5.409274 7.058649 42 H 5.138331 2.882313 3.985237 6.456048 5.651772 43 H 4.959943 5.495466 7.228674 5.813199 3.506445 44 H 6.556482 4.484337 5.149555 7.384153 7.028756 45 H 6.374608 6.916644 8.656173 6.943656 4.870406 46 H 4.623719 5.315376 6.330827 4.678055 3.750542 47 H 8.324926 8.783309 10.495637 8.694483 6.885856 48 H 7.092014 7.605460 8.695515 7.033993 6.162539 16 17 18 19 20 16 C 0.000000 17 C 2.368548 0.000000 18 C 6.685363 6.886815 0.000000 19 C 1.385129 2.784698 8.042585 0.000000 20 C 2.755661 1.392993 8.217389 2.425382 0.000000 21 C 3.860305 4.378306 6.860452 4.639124 5.084534 22 C 6.687309 7.345406 1.372790 8.034858 8.605685 23 C 2.362211 2.383389 8.695743 1.384616 1.383823 24 C 7.973099 7.887027 1.473958 9.324301 9.252454 25 C 5.022414 4.469688 7.296310 5.721892 5.228126 26 C 9.177490 9.241367 2.513371 10.541850 10.602873 27 C 8.201412 7.699750 2.493027 9.506554 9.070113 28 C 10.384903 10.252914 3.785491 11.743610 11.628752 29 C 9.530185 8.882288 3.773138 10.820429 10.244317 30 C 10.551076 10.099421 4.284468 11.878143 11.473524 31 C 11.901473 11.325947 5.712443 13.215897 12.692250 32 H 2.755368 3.866470 4.311031 3.982850 4.833942 33 H 4.160211 4.514272 3.667206 5.495182 5.774186 34 H 2.919719 4.136604 4.824156 4.196246 5.135884 35 H 4.569725 3.868430 4.150705 5.584125 5.010323 36 H 3.367519 3.039053 5.374956 4.147080 3.872545 37 H 4.545820 4.657697 4.299444 5.504862 5.597742 38 H 4.064510 2.942916 4.994673 5.126486 4.267439 39 H 3.350952 1.081226 6.701651 3.865887 2.140952 40 H 2.152809 3.866374 8.682689 1.081739 3.410171 41 H 3.837854 2.163756 8.987843 3.400418 1.082245 42 H 3.777698 4.847854 7.131089 4.482304 5.431372 43 H 7.599118 8.380252 2.217360 8.934428 9.626127 44 H 5.916150 5.040410 8.000906 6.518738 5.712605 45 H 9.285060 9.615700 2.744052 10.649780 10.950120 46 H 7.459885 6.757430 2.688140 8.721136 8.116357 47 H 11.305335 11.274672 4.656127 12.671904 12.648720 48 H 9.880178 8.977764 4.638397 11.118901 10.309307 21 22 23 24 25 21 C 0.000000 22 C 6.902551 0.000000 23 C 5.173300 8.877237 0.000000 24 C 7.859431 2.540158 9.868210 0.000000 25 C 2.101775 7.700066 5.784431 7.994664 0.000000 26 C 8.896689 3.024990 11.162779 1.405667 9.106085 27 C 8.042454 3.784044 9.861158 1.404660 7.823926 28 C 9.941241 4.409295 12.283801 2.429879 9.938323 29 C 9.182279 4.964752 11.109325 2.430171 8.773735 30 C 10.077526 5.223695 12.267180 2.810603 9.792817 31 C 11.305612 6.627417 13.547147 4.238588 10.871875 32 H 5.001978 4.211350 4.849558 5.696786 6.107377 33 H 3.196432 3.861837 6.152974 4.702472 3.874799 34 H 2.649949 4.639827 5.128061 6.093303 4.152568 35 H 6.467708 4.914708 5.736459 4.962371 6.611776 36 H 6.227047 5.795866 4.330576 6.436553 6.694147 37 H 7.058689 4.631768 5.943646 5.363956 7.667930 38 H 3.715617 5.722319 5.170131 5.699063 3.195356 39 H 4.745468 7.350188 3.363869 7.535647 4.392488 40 H 5.152359 8.524248 2.161058 10.026878 6.467614 41 H 5.862076 9.479025 2.144797 9.929120 5.692589 42 H 1.078912 6.968242 5.246923 8.244270 3.158380 43 H 7.631951 1.078138 9.841152 2.947333 8.498348 44 H 3.144690 8.517495 6.398208 8.558923 1.079288 45 H 9.038110 2.725946 11.387876 2.165279 9.473943 46 H 7.454720 4.058868 8.975926 2.149647 7.127929 47 H 10.784677 5.063063 13.263685 3.409760 10.843010 48 H 9.515451 5.905025 11.278104 3.410240 8.882304 26 27 28 29 30 26 C 0.000000 27 C 2.414681 0.000000 28 C 1.385618 2.789829 0.000000 29 C 2.789733 1.387219 2.427121 0.000000 30 C 2.415128 2.415155 1.404456 1.402806 0.000000 31 C 3.720573 3.721444 2.454600 2.454023 1.427986 32 H 6.812352 6.166997 8.085587 7.548406 8.415129 33 H 5.780252 5.026696 6.889330 6.268779 7.107264 34 H 7.114598 6.569737 8.339901 7.879421 8.685636 35 H 6.300838 4.764955 7.249193 5.956468 7.108035 36 H 7.726486 6.428158 8.796468 7.676141 8.781540 37 H 6.522145 5.570012 7.625153 6.825241 7.764265 38 H 7.023669 5.373968 7.890435 6.459059 7.650492 39 H 8.922091 7.169271 9.827665 8.261556 9.539898 40 H 11.183596 10.317927 12.433122 11.657996 12.658238 41 H 11.306560 9.617629 12.262109 10.717495 12.000537 42 H 9.212310 8.587086 10.335755 9.781362 10.602110 43 H 2.914700 4.324773 4.249956 5.322975 5.298964 44 H 9.668420 8.240344 10.389947 9.070304 10.120684 45 H 1.082562 3.403326 2.127372 3.872163 3.387998 46 H 3.393925 1.081455 3.871271 2.141948 3.395686 47 H 2.144441 3.872529 1.082702 3.408728 2.159494 48 H 3.872571 2.146316 3.408877 1.082840 2.157734 31 32 33 34 35 31 C 0.000000 32 H 9.816384 0.000000 33 H 8.425661 3.260148 0.000000 34 H 10.047627 2.639505 1.772111 0.000000 35 H 8.351422 3.059129 4.293399 4.782039 0.000000 36 H 10.065344 2.489736 4.736941 4.558284 1.773226 37 H 9.075119 2.465729 4.861114 4.901911 1.770967 38 H 8.821635 4.055956 2.615577 3.478202 3.518135 39 H 10.698583 4.331455 4.559899 4.597878 3.578978 40 H 14.022019 4.506485 6.170352 4.677604 6.449492 41 H 13.158936 5.809586 6.624741 6.131461 5.567083 42 H 11.875467 4.963343 3.581067 2.551248 6.894520 43 H 6.631707 5.139836 4.702038 5.417417 5.968320 44 H 11.103981 7.042051 4.769627 5.203830 7.217974 45 H 4.580035 6.837257 5.962222 7.116307 6.762037 46 H 4.593282 5.617612 4.561439 6.087214 3.910928 47 H 2.678436 8.955199 7.764787 9.166038 8.265980 48 H 2.677599 8.081084 6.767407 8.411792 6.169233 36 37 38 39 40 36 H 0.000000 37 H 1.768238 0.000000 38 H 4.029367 4.841148 0.000000 39 H 3.205999 4.740812 2.455623 0.000000 40 H 4.942860 6.143829 6.103114 4.947562 0.000000 41 H 4.540971 6.303111 4.808958 2.485814 4.298509 42 H 6.479620 7.229246 4.540181 5.393458 4.782236 43 H 6.824894 5.587802 6.716944 8.408077 9.354512 44 H 7.393494 8.423903 3.724894 4.801148 7.299150 45 H 8.027803 6.734550 7.532207 9.408353 11.202166 46 H 5.611405 4.965503 4.483635 6.167715 9.586629 47 H 9.775839 8.535788 8.911879 10.877630 13.322073 48 H 7.927649 7.236987 6.556222 8.250823 12.014823 41 42 43 44 45 41 H 0.000000 42 H 6.298642 0.000000 43 H 10.519316 7.625096 0.000000 44 H 5.996836 4.172222 9.316787 0.000000 45 H 11.724813 9.231814 2.250600 10.117412 0.000000 46 H 8.614838 8.063927 4.805203 7.519370 4.298731 47 H 13.304914 11.131107 4.692447 11.301259 2.446664 48 H 10.680265 10.202813 6.343196 9.063290 4.954982 46 47 48 46 H 0.000000 47 H 4.953972 0.000000 48 H 2.469880 4.304501 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701520 0.0616074 0.0586553 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 3073.0562570378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000022 -0.000222 0.000046 Rot= 1.000000 -0.000170 -0.000016 0.000018 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= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1638 718. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2071 78. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82482842 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 -0.000047823 -0.000002519 -0.000067949 2 9 -0.000012286 0.000004745 -0.000026437 3 9 -0.000037183 -0.000007665 -0.000003071 4 8 0.000050406 0.000018643 -0.000024999 5 7 -0.000001034 -0.000035076 0.000063724 6 7 0.000016425 0.000001789 0.000022717 7 7 0.000058579 -0.000012213 -0.000048904 8 7 0.000042107 -0.000039782 -0.000027665 9 7 -0.000059928 -0.000012564 0.000024117 10 6 -0.000011010 0.000000592 0.000067808 11 6 -0.000003881 -0.000011216 -0.000031410 12 6 -0.000002082 0.000036955 -0.000016923 13 6 -0.000033923 0.000005148 -0.000116186 14 6 0.000009953 -0.000032112 -0.000039493 15 6 0.000018645 -0.000008413 0.000093165 16 6 -0.000034759 -0.000026369 0.000086898 17 6 0.000006517 -0.000000196 0.000014562 18 6 -0.000069017 -0.000015468 -0.000029707 19 6 0.000018239 -0.000007931 0.000037155 20 6 -0.000058065 -0.000021138 0.000020254 21 6 -0.000026854 0.000019669 -0.000019290 22 6 0.000043076 0.000007800 0.000036653 23 6 0.000088700 0.000037875 -0.000051226 24 6 0.000052235 0.000004605 0.000003348 25 6 -0.000064735 0.000026257 0.000076982 26 6 0.000025263 0.000012023 -0.000011065 27 6 -0.000005194 0.000021648 -0.000072044 28 6 -0.000048756 -0.000020498 0.000027204 29 6 0.000003265 -0.000014144 0.000046398 30 6 -0.000017892 0.000011103 -0.000032118 31 6 0.000067185 0.000013364 -0.000025034 32 1 0.000010759 -0.000000116 0.000008463 33 1 0.000002957 -0.000011824 -0.000019102 34 1 0.000003342 0.000011874 0.000000556 35 1 -0.000003519 0.000008226 0.000012143 36 1 0.000005594 0.000002900 0.000000900 37 1 -0.000010200 0.000007013 0.000001022 38 1 -0.000005049 0.000009194 -0.000006597 39 1 0.000017704 0.000006870 0.000020953 40 1 -0.000005118 -0.000000957 -0.000004323 41 1 -0.000008570 -0.000000056 0.000001699 42 1 -0.000005327 0.000015903 0.000008199 43 1 0.000017821 -0.000003438 -0.000013013 44 1 0.000001118 -0.000002333 0.000002947 45 1 -0.000004244 -0.000002297 0.000010398 46 1 0.000006701 -0.000004275 0.000012002 47 1 0.000012743 0.000000626 0.000003152 48 1 -0.000002885 0.000007779 -0.000016863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116186 RMS 0.000031448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066035 RMS 0.000015956 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= -2.69D-07 DEPred=-1.33D-07 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.70D-02 DXMaxT set to 3.72D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00002 0.00256 0.00323 0.00366 0.00648 Eigenvalues --- 0.00778 0.00887 0.01227 0.01484 0.01530 Eigenvalues --- 0.01630 0.01758 0.01769 0.02028 0.02035 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02162 0.02163 0.02188 0.02194 Eigenvalues --- 0.02229 0.02241 0.02281 0.02285 0.02299 Eigenvalues --- 0.02364 0.02470 0.02494 0.02909 0.03284 Eigenvalues --- 0.03691 0.04676 0.04798 0.05110 0.05429 Eigenvalues --- 0.05496 0.05562 0.05672 0.05901 0.06358 Eigenvalues --- 0.07363 0.07796 0.08814 0.09512 0.13267 Eigenvalues --- 0.15299 0.15933 0.15980 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16090 0.16285 0.16535 0.17184 Eigenvalues --- 0.17612 0.18961 0.19671 0.21310 0.22061 Eigenvalues --- 0.22502 0.22972 0.23506 0.23686 0.24011 Eigenvalues --- 0.24261 0.24563 0.24835 0.24967 0.25002 Eigenvalues --- 0.25064 0.25320 0.25618 0.25767 0.26026 Eigenvalues --- 0.26956 0.27465 0.28157 0.28691 0.30165 Eigenvalues --- 0.31185 0.32095 0.32596 0.34126 0.34588 Eigenvalues --- 0.34747 0.34788 0.34878 0.35031 0.35277 Eigenvalues --- 0.35561 0.35634 0.35679 0.35725 0.35786 Eigenvalues --- 0.35812 0.35857 0.36126 0.36164 0.36340 Eigenvalues --- 0.36959 0.39591 0.40970 0.41420 0.41504 Eigenvalues --- 0.42369 0.42735 0.44307 0.45183 0.45696 Eigenvalues --- 0.46276 0.46508 0.47058 0.47350 0.47552 Eigenvalues --- 0.47654 0.48557 0.48687 0.50065 0.51235 Eigenvalues --- 0.52091 0.53407 0.54166 0.56046 0.61449 Eigenvalues --- 0.65737 1.09596 1.31915 Eigenvalue 1 is 2.17D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50839 -0.50645 -0.47916 -0.47722 -0.05244 D86 D104 D4 D111 D66 1 -0.05068 -0.05054 0.04015 0.03851 0.03676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.94204083D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07263 0.92737 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02349761 RMS(Int)= 0.00026339 Iteration 2 RMS(Cart)= 0.00044421 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33090 -0.00005 0.00015 -0.00018 -0.00003 3.33087 R2 3.25312 0.00005 -0.00033 -0.00006 -0.00039 3.25273 R3 2.57932 -0.00003 0.00009 -0.00001 0.00008 2.57940 R4 2.56406 0.00004 0.00015 0.00024 0.00040 2.56445 R5 2.68131 0.00006 -0.00011 0.00009 -0.00002 2.68129 R6 1.84168 0.00001 0.00002 0.00003 0.00005 1.84173 R7 2.57217 0.00003 -0.00005 0.00010 0.00006 2.57223 R8 2.75883 -0.00003 0.00018 0.00003 0.00021 2.75904 R9 2.54220 0.00002 -0.00020 -0.00013 -0.00033 2.54187 R10 2.45177 -0.00001 -0.00007 -0.00009 -0.00016 2.45161 R11 2.61395 -0.00004 0.00021 0.00002 0.00023 2.61418 R12 2.50165 0.00004 -0.00012 0.00000 -0.00011 2.50154 R13 2.50633 -0.00004 0.00017 0.00005 0.00022 2.50655 R14 2.56656 -0.00006 0.00017 -0.00004 0.00012 2.56668 R15 2.18649 -0.00007 0.00003 -0.00006 -0.00003 2.18646 R16 2.97148 0.00003 -0.00025 -0.00009 -0.00034 2.97114 R17 2.93634 0.00001 -0.00004 -0.00003 -0.00007 2.93627 R18 2.91732 0.00006 -0.00013 0.00015 0.00002 2.91734 R19 2.90845 0.00002 -0.00004 0.00007 0.00003 2.90848 R20 2.85791 0.00002 -0.00010 0.00002 -0.00008 2.85783 R21 2.06205 0.00000 0.00003 0.00005 0.00008 2.06213 R22 2.06024 -0.00000 0.00000 -0.00001 -0.00000 2.06024 R23 2.05526 -0.00001 0.00003 0.00001 0.00003 2.05530 R24 2.63726 0.00006 -0.00015 0.00008 -0.00008 2.63718 R25 2.64414 -0.00003 0.00008 -0.00005 0.00003 2.64416 R26 2.05829 -0.00001 0.00003 -0.00002 0.00001 2.05830 R27 2.06243 -0.00001 0.00006 0.00003 0.00010 2.06252 R28 2.06348 -0.00001 0.00004 -0.00000 0.00004 2.06351 R29 2.61752 -0.00002 0.00017 0.00008 0.00024 2.61776 R30 2.63238 0.00003 -0.00003 0.00006 0.00003 2.63240 R31 2.04322 -0.00000 0.00000 0.00001 0.00001 2.04324 R32 2.59420 0.00001 0.00003 0.00008 0.00011 2.59431 R33 2.78538 0.00004 -0.00011 0.00006 -0.00006 2.78532 R34 2.61654 0.00003 -0.00022 -0.00010 -0.00031 2.61623 R35 2.04419 0.00000 -0.00001 -0.00001 -0.00003 2.04416 R36 2.61505 -0.00005 0.00010 -0.00008 0.00001 2.61506 R37 2.04515 0.00000 -0.00003 -0.00002 -0.00005 2.04510 R38 2.03885 0.00000 0.00002 0.00003 0.00005 2.03890 R39 2.03738 0.00000 -0.00005 -0.00005 -0.00010 2.03728 R40 2.65633 -0.00001 0.00010 0.00008 0.00018 2.65651 R41 2.65442 0.00003 -0.00009 0.00002 -0.00007 2.65435 R42 2.03956 -0.00000 0.00001 0.00002 0.00003 2.03959 R43 2.61844 -0.00004 0.00003 -0.00009 -0.00005 2.61838 R44 2.04575 0.00001 0.00002 0.00007 0.00009 2.04584 R45 2.62146 -0.00002 0.00007 0.00002 0.00009 2.62156 R46 2.04365 -0.00001 0.00002 -0.00003 -0.00002 2.04364 R47 2.65404 0.00002 -0.00007 0.00000 -0.00007 2.65396 R48 2.04601 0.00001 -0.00003 0.00002 -0.00001 2.04600 R49 2.65092 -0.00001 -0.00002 -0.00008 -0.00010 2.65082 R50 2.04627 0.00002 -0.00005 0.00003 -0.00002 2.04625 R51 2.69850 0.00001 0.00001 0.00004 0.00005 2.69855 A1 1.55901 0.00000 -0.00002 0.00002 -0.00000 1.55901 A2 1.88883 0.00001 0.00013 0.00010 0.00022 1.88906 A3 2.10574 -0.00002 0.00004 -0.00006 -0.00002 2.10572 A4 1.90573 -0.00000 0.00005 0.00004 0.00009 1.90582 A5 2.27171 0.00002 -0.00010 0.00002 -0.00007 2.27164 A6 1.96547 0.00001 0.00010 0.00014 0.00024 1.96570 A7 1.79812 -0.00003 0.00011 0.00002 0.00013 1.79824 A8 1.79865 0.00002 -0.00001 0.00013 0.00012 1.79877 A9 1.87126 -0.00000 0.00011 -0.00003 0.00008 1.87134 A10 1.90242 -0.00001 0.00023 -0.00006 0.00016 1.90258 A11 1.92523 0.00001 -0.00018 -0.00010 -0.00028 1.92495 A12 1.92193 0.00001 -0.00000 0.00013 0.00012 1.92205 A13 1.90840 -0.00001 0.00015 0.00010 0.00025 1.90864 A14 1.93362 0.00001 -0.00029 -0.00004 -0.00033 1.93330 A15 1.94971 0.00000 -0.00009 -0.00004 -0.00013 1.94959 A16 1.98259 -0.00000 0.00013 0.00008 0.00022 1.98281 A17 1.85331 0.00000 0.00018 0.00018 0.00036 1.85367 A18 1.92260 -0.00000 0.00012 0.00009 0.00021 1.92281 A19 1.88750 0.00000 -0.00025 -0.00010 -0.00035 1.88715 A20 1.86231 -0.00000 -0.00012 -0.00024 -0.00036 1.86195 A21 1.96104 0.00002 0.00002 0.00006 0.00008 1.96112 A22 1.88623 0.00001 -0.00017 -0.00007 -0.00024 1.88599 A23 1.87178 -0.00002 0.00004 -0.00002 0.00002 1.87180 A24 1.89737 -0.00002 0.00046 0.00012 0.00057 1.89795 A25 1.94480 0.00001 -0.00028 -0.00011 -0.00039 1.94441 A26 1.90100 0.00001 -0.00008 0.00002 -0.00006 1.90094 A27 2.15156 -0.00002 0.00014 -0.00003 0.00011 2.15168 A28 2.10912 0.00001 -0.00003 0.00001 -0.00002 2.10909 A29 2.02246 0.00001 -0.00011 0.00002 -0.00009 2.02238 A30 1.93438 -0.00002 0.00013 -0.00009 0.00004 1.93443 A31 1.93258 0.00000 -0.00005 -0.00003 -0.00008 1.93250 A32 1.91380 -0.00000 0.00018 0.00013 0.00030 1.91410 A33 1.89922 0.00001 -0.00012 -0.00004 -0.00016 1.89905 A34 1.89495 0.00001 -0.00014 0.00002 -0.00012 1.89483 A35 1.88790 0.00000 -0.00001 0.00002 0.00001 1.88791 A36 1.97697 0.00001 -0.00007 -0.00002 -0.00009 1.97688 A37 2.10063 0.00003 -0.00044 -0.00020 -0.00064 2.09999 A38 2.20491 -0.00004 0.00052 0.00024 0.00075 2.20566 A39 2.08505 0.00001 0.00002 0.00009 0.00011 2.08516 A40 2.03252 0.00001 -0.00014 -0.00007 -0.00021 2.03231 A41 2.16562 -0.00002 0.00012 -0.00002 0.00010 2.16572 A42 2.13609 -0.00000 0.00002 -0.00001 0.00000 2.13610 A43 2.06486 -0.00003 0.00019 -0.00011 0.00008 2.06494 A44 2.08219 0.00003 -0.00020 0.00012 -0.00008 2.08211 A45 1.99623 0.00000 -0.00025 -0.00020 -0.00046 1.99577 A46 2.08276 0.00001 -0.00012 -0.00010 -0.00021 2.08255 A47 2.20420 -0.00001 0.00037 0.00030 0.00067 2.20487 A48 2.04289 -0.00001 -0.00004 -0.00008 -0.00012 2.04277 A49 2.11280 0.00001 -0.00020 -0.00008 -0.00028 2.11252 A50 2.12750 -0.00000 0.00024 0.00016 0.00040 2.12790 A51 2.06396 -0.00001 0.00003 -0.00006 -0.00003 2.06393 A52 2.11854 0.00001 -0.00015 0.00000 -0.00014 2.11840 A53 2.10069 -0.00000 0.00011 0.00005 0.00017 2.10086 A54 1.92592 -0.00000 -0.00003 -0.00008 -0.00012 1.92580 A55 2.14694 0.00002 -0.00007 0.00014 0.00007 2.14701 A56 2.21032 -0.00002 0.00011 -0.00006 0.00005 2.21037 A57 1.92706 -0.00003 0.00024 0.00007 0.00030 1.92736 A58 2.10165 0.00003 -0.00041 -0.00012 -0.00054 2.10112 A59 2.25447 -0.00001 0.00018 0.00006 0.00024 2.25471 A60 2.06569 -0.00002 0.00008 -0.00007 0.00001 2.06570 A61 2.08214 -0.00001 -0.00005 -0.00008 -0.00014 2.08201 A62 2.13535 0.00003 -0.00002 0.00015 0.00013 2.13548 A63 2.12155 -0.00003 0.00037 0.00024 0.00060 2.12216 A64 2.09416 0.00001 -0.00008 -0.00006 -0.00014 2.09402 A65 2.06747 0.00002 -0.00029 -0.00018 -0.00047 2.06701 A66 1.99634 0.00002 -0.00011 -0.00011 -0.00022 1.99612 A67 2.12712 -0.00001 0.00018 0.00013 0.00031 2.12743 A68 2.15972 -0.00000 -0.00007 -0.00002 -0.00009 2.15962 A69 2.11250 -0.00001 0.00009 0.00004 0.00013 2.11263 A70 2.10157 -0.00000 0.00039 0.00037 0.00075 2.10232 A71 2.06910 0.00001 -0.00047 -0.00040 -0.00088 2.06823 A72 2.11218 -0.00002 0.00022 0.00008 0.00029 2.11247 A73 2.07899 0.00000 0.00000 -0.00006 -0.00006 2.07894 A74 2.09201 0.00002 -0.00022 -0.00002 -0.00024 2.09177 A75 2.09273 0.00000 0.00014 0.00015 0.00030 2.09302 A76 2.09680 0.00000 -0.00019 -0.00012 -0.00032 2.09648 A77 2.09366 -0.00000 0.00005 -0.00003 0.00002 2.09368 A78 2.09283 0.00000 0.00003 0.00010 0.00013 2.09296 A79 2.09733 -0.00001 -0.00004 -0.00010 -0.00014 2.09718 A80 2.09303 0.00000 0.00002 -0.00000 0.00001 2.09304 A81 2.08865 0.00000 -0.00019 -0.00019 -0.00038 2.08827 A82 2.09666 -0.00001 0.00016 0.00013 0.00029 2.09696 A83 2.09787 0.00000 0.00003 0.00006 0.00009 2.09795 A84 3.14120 0.00000 0.00009 0.00005 0.00014 3.14134 A85 3.14128 -0.00001 0.00005 0.00025 0.00030 3.14158 D1 0.00902 0.00000 0.00013 0.00005 0.00018 0.00920 D2 3.11352 -0.00000 0.00037 0.00041 0.00078 3.11430 D3 -0.00546 -0.00000 0.00023 0.00030 0.00053 -0.00493 D4 3.13427 0.00000 0.00160 0.00198 0.00357 3.13784 D5 -2.77570 -0.00001 0.00164 0.00060 0.00223 -2.77346 D6 -0.69564 -0.00001 0.00182 0.00070 0.00252 -0.69312 D7 1.43102 0.00000 0.00149 0.00055 0.00205 1.43306 D8 -3.14075 -0.00000 0.00003 0.00003 0.00006 -3.14069 D9 -0.00351 0.00000 0.00008 0.00016 0.00024 -0.00327 D10 -1.00567 0.00000 0.00005 -0.00035 -0.00030 -1.00597 D11 1.08771 -0.00001 0.00052 -0.00021 0.00030 1.08801 D12 3.13471 -0.00001 0.00035 -0.00023 0.00012 3.13483 D13 2.14129 -0.00000 -0.00001 -0.00051 -0.00052 2.14078 D14 -2.04852 -0.00001 0.00046 -0.00037 0.00009 -2.04843 D15 -0.00151 -0.00001 0.00029 -0.00039 -0.00010 -0.00161 D16 -0.00011 0.00000 -0.00006 -0.00022 -0.00027 -0.00038 D17 -3.13704 0.00000 -0.00021 -0.00007 -0.00028 -3.13732 D18 3.13659 0.00000 -0.00001 -0.00007 -0.00008 3.13651 D19 -0.00034 0.00001 -0.00016 0.00008 -0.00008 -0.00043 D20 -0.00993 -0.00000 -0.00046 -0.00039 -0.00084 -0.01077 D21 -3.11180 0.00000 -0.00068 -0.00076 -0.00145 -3.11325 D22 0.00570 -0.00000 0.00065 0.00064 0.00129 0.00699 D23 -3.13474 -0.00000 -0.00048 -0.00056 -0.00104 -3.13578 D24 0.00610 -0.00000 -0.00008 -0.00005 -0.00013 0.00597 D25 -3.13868 0.00000 -0.00005 -0.00007 -0.00011 -3.13879 D26 0.00358 -0.00000 0.00001 0.00017 0.00018 0.00376 D27 3.14031 -0.00000 0.00017 0.00002 0.00019 3.14049 D28 -0.00620 0.00000 0.00005 -0.00007 -0.00002 -0.00623 D29 3.13864 -0.00000 0.00001 -0.00006 -0.00004 3.13860 D30 -0.92087 -0.00000 0.00020 0.00074 0.00095 -0.91992 D31 1.26698 -0.00000 0.00040 0.00090 0.00131 1.26829 D32 -2.97488 -0.00001 0.00045 0.00077 0.00122 -2.97367 D33 -2.98833 0.00001 -0.00013 0.00076 0.00064 -2.98769 D34 -0.80048 0.00001 0.00007 0.00092 0.00099 -0.79948 D35 1.24084 0.00000 0.00011 0.00079 0.00091 1.24175 D36 1.16642 0.00000 0.00014 0.00066 0.00080 1.16722 D37 -2.92891 0.00000 0.00034 0.00082 0.00116 -2.92775 D38 -0.88759 -0.00001 0.00038 0.00069 0.00107 -0.88652 D39 1.14105 0.00001 -0.00099 -0.00005 -0.00104 1.14001 D40 -0.94585 0.00001 -0.00109 -0.00008 -0.00117 -0.94701 D41 -3.04103 0.00001 -0.00111 -0.00011 -0.00122 -3.04225 D42 -3.09392 0.00000 -0.00072 -0.00005 -0.00077 -3.09469 D43 1.10237 -0.00000 -0.00083 -0.00007 -0.00090 1.10147 D44 -0.99281 -0.00000 -0.00085 -0.00011 -0.00096 -0.99377 D45 -0.98051 0.00000 -0.00073 0.00014 -0.00059 -0.98110 D46 -3.06741 -0.00000 -0.00083 0.00011 -0.00072 -3.06813 D47 1.12060 -0.00000 -0.00086 0.00008 -0.00078 1.11982 D48 -3.10377 0.00000 -0.00037 -0.00003 -0.00041 -3.10418 D49 0.04793 -0.00000 -0.00058 -0.00029 -0.00087 0.04707 D50 1.12570 0.00001 -0.00049 0.00000 -0.00049 1.12521 D51 -2.00577 0.00000 -0.00069 -0.00026 -0.00095 -2.00673 D52 -0.99568 -0.00000 -0.00040 -0.00020 -0.00060 -0.99628 D53 2.15603 -0.00001 -0.00060 -0.00046 -0.00106 2.15497 D54 1.12813 -0.00000 -0.00047 0.00060 0.00012 1.12825 D55 -0.98134 0.00000 -0.00037 0.00072 0.00035 -0.98099 D56 -3.06326 0.00000 -0.00045 0.00065 0.00019 -3.06307 D57 -1.09253 0.00000 -0.00068 0.00044 -0.00024 -1.09276 D58 3.08119 0.00000 -0.00058 0.00057 -0.00001 3.08119 D59 0.99927 0.00000 -0.00066 0.00049 -0.00016 0.99910 D60 -3.12169 0.00000 -0.00046 0.00074 0.00028 -3.12141 D61 1.05203 0.00000 -0.00036 0.00086 0.00051 1.05254 D62 -1.02989 0.00001 -0.00044 0.00078 0.00035 -1.02954 D63 1.92167 -0.00000 0.00155 0.00105 0.00259 1.92426 D64 -1.26222 -0.00000 0.00180 0.00145 0.00325 -1.25897 D65 -2.15927 0.00000 0.00163 0.00113 0.00276 -2.15650 D66 0.94004 -0.00000 0.00188 0.00154 0.00342 0.94345 D67 -0.11440 0.00000 0.00133 0.00093 0.00226 -0.11214 D68 2.98491 -0.00000 0.00158 0.00134 0.00291 2.98782 D69 0.00686 0.00000 -0.00024 -0.00016 -0.00040 0.00646 D70 -3.13527 0.00000 -0.00031 -0.00023 -0.00054 -3.13581 D71 3.13880 0.00000 -0.00004 0.00008 0.00004 3.13884 D72 -0.00333 0.00000 -0.00011 0.00001 -0.00010 -0.00343 D73 3.13530 -0.00000 0.00026 0.00016 0.00042 3.13572 D74 0.00291 -0.00000 0.00027 0.00010 0.00038 0.00328 D75 0.00311 -0.00000 0.00007 -0.00008 -0.00001 0.00310 D76 -3.12929 -0.00000 0.00008 -0.00014 -0.00005 -3.12934 D77 -3.14055 -0.00000 0.00002 -0.00003 -0.00001 -3.14056 D78 0.00151 -0.00000 -0.00003 -0.00004 -0.00007 0.00143 D79 0.00157 -0.00000 0.00009 0.00003 0.00012 0.00169 D80 -3.13956 -0.00000 0.00004 0.00003 0.00006 -3.13950 D81 -0.00121 0.00000 -0.00000 0.00009 0.00009 -0.00113 D82 -3.14030 0.00000 -0.00004 -0.00003 -0.00007 -3.14037 D83 3.13109 0.00000 -0.00002 0.00015 0.00013 3.13123 D84 -0.00800 0.00000 -0.00005 0.00003 -0.00002 -0.00802 D85 0.00126 0.00000 -0.00053 -0.00059 -0.00112 0.00015 D86 -3.13825 -0.00000 -0.00205 -0.00245 -0.00451 3.14043 D87 -3.14158 0.00000 0.00069 0.00071 0.00140 -3.14017 D88 0.00209 -0.00000 -0.00083 -0.00115 -0.00199 0.00011 D89 -3.06059 -0.00001 -0.02032 -0.02193 -0.04225 -3.10284 D90 0.08194 -0.00001 -0.02040 -0.02199 -0.04239 0.03955 D91 0.08231 -0.00001 -0.02159 -0.02329 -0.04488 0.03743 D92 -3.05835 -0.00001 -0.02167 -0.02335 -0.04502 -3.10337 D93 -3.14143 0.00000 0.00006 0.00007 0.00013 -3.14131 D94 0.00058 -0.00000 -0.00002 -0.00002 -0.00004 0.00054 D95 -0.00031 -0.00000 0.00011 0.00008 0.00019 -0.00012 D96 -3.14148 -0.00000 0.00003 -0.00001 0.00002 -3.14146 D97 3.14128 -0.00000 -0.00010 -0.00013 -0.00023 3.14105 D98 -0.00074 -0.00000 -0.00002 -0.00004 -0.00006 -0.00080 D99 -0.00279 0.00000 -0.00006 -0.00002 -0.00008 -0.00287 D100 3.13838 0.00000 0.00001 0.00008 0.00009 3.13847 D101 -3.13757 -0.00000 -0.00110 -0.00119 -0.00230 -3.13986 D102 0.00946 -0.00000 -0.00221 -0.00241 -0.00462 0.00484 D103 0.00310 -0.00000 -0.00102 -0.00113 -0.00216 0.00094 D104 -3.13306 -0.00000 -0.00213 -0.00235 -0.00448 -3.13754 D105 3.13833 0.00000 0.00093 0.00102 0.00195 3.14028 D106 -0.00221 -0.00000 0.00063 0.00055 0.00119 -0.00103 D107 -0.00236 0.00000 0.00086 0.00096 0.00182 -0.00054 D108 3.14029 -0.00000 0.00056 0.00049 0.00105 3.14134 D109 -0.00175 0.00000 0.00053 0.00059 0.00112 -0.00063 D110 -3.14059 -0.00000 -0.00016 -0.00018 -0.00034 -3.14093 D111 3.13451 0.00000 0.00162 0.00179 0.00341 3.13792 D112 -0.00433 0.00000 0.00093 0.00102 0.00195 -0.00238 D113 0.00027 -0.00000 -0.00020 -0.00024 -0.00044 -0.00017 D114 -3.14030 -0.00000 -0.00033 -0.00037 -0.00070 -3.14100 D115 3.14080 0.00000 0.00010 0.00022 0.00033 3.14113 D116 0.00023 0.00000 -0.00003 0.00010 0.00007 0.00030 D117 -0.00040 -0.00000 0.00015 0.00015 0.00030 -0.00010 D118 3.14136 -0.00000 -0.00012 -0.00016 -0.00028 3.14108 D119 3.13844 0.00000 0.00084 0.00092 0.00175 3.14020 D120 -0.00298 0.00000 0.00057 0.00061 0.00118 -0.00180 D121 0.00114 -0.00000 -0.00031 -0.00032 -0.00063 0.00050 D122 -3.14063 0.00000 -0.00004 -0.00002 -0.00006 -3.14069 D123 -3.14148 -0.00000 -0.00018 -0.00020 -0.00038 3.14133 D124 -0.00005 -0.00000 0.00009 0.00011 0.00020 0.00014 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.155802 0.001800 NO RMS Displacement 0.023540 0.001200 NO Predicted change in Energy=-1.106290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749630 -1.721824 2.545117 2 9 0 -3.577525 -1.152346 1.748754 3 9 0 -7.064673 -1.192889 -1.390388 4 8 0 -0.922528 0.300908 -1.307948 5 7 0 -2.137447 2.078736 0.713397 6 7 0 1.561121 -1.012681 0.213792 7 7 0 -1.824096 2.807140 -0.392950 8 7 0 -3.444878 3.837773 0.786768 9 7 0 8.714352 0.919236 -1.613435 10 6 0 -1.588967 -0.203063 -0.161173 11 6 0 -0.888718 -1.556199 0.227002 12 6 0 -1.448960 0.822927 0.997296 13 6 0 -3.075838 -0.469384 -0.479880 14 6 0 -0.813604 -2.521797 -0.969165 15 6 0 0.482864 -1.374894 0.837690 16 6 0 -3.991965 -0.927893 0.467748 17 6 0 -3.580322 -0.267992 -1.769371 18 6 0 2.667468 -0.971222 1.043234 19 6 0 -5.327513 -1.178545 0.198629 20 6 0 -4.914110 -0.504569 -2.094201 21 6 0 -3.105163 2.711939 1.400326 22 6 0 2.412600 -1.325304 2.344919 23 6 0 -5.760965 -0.956212 -1.097283 24 6 0 3.972013 -0.569791 0.486924 25 6 0 -2.637396 3.847908 -0.305321 26 6 0 5.135811 -0.555436 1.275300 27 6 0 4.072776 -0.188514 -0.861199 28 6 0 6.356090 -0.174079 0.741123 29 6 0 5.289173 0.194733 -1.407107 30 6 0 6.442270 0.205153 -0.608374 31 6 0 7.697333 0.599641 -1.163727 32 1 0 -1.515155 -2.014203 0.994204 33 1 0 -0.391370 1.043067 1.144411 34 1 0 -1.860215 0.432363 1.925326 35 1 0 -0.179596 -2.115240 -1.756002 36 1 0 -1.808050 -2.707004 -1.379063 37 1 0 -0.395713 -3.477044 -0.644737 38 1 0 -1.095703 1.258291 -1.365177 39 1 0 -2.901661 0.075923 -2.537621 40 1 0 -5.995660 -1.531834 0.972511 41 1 0 -5.286644 -0.344297 -3.097558 42 1 0 -3.519340 2.329663 2.320345 43 1 0 3.090091 -1.376893 3.181944 44 1 0 -2.642675 4.631549 -1.047464 45 1 0 5.096367 -0.846649 2.317263 46 1 0 3.184414 -0.195729 -1.477871 47 1 0 7.243168 -0.169125 1.361850 48 1 0 5.350512 0.486519 -2.448077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436526 0.000000 3 F 8.765347 4.692127 0.000000 4 O 4.661938 4.301671 6.321722 0.000000 5 N 5.112207 3.685875 6.277499 2.953394 0.000000 6 N 2.568360 5.364820 8.775545 3.195265 4.846222 7 N 5.980620 4.831039 6.667740 2.816247 1.361163 8 N 7.182953 5.083729 6.568903 4.822811 2.192937 9 N 9.365124 12.910693 15.921321 9.661527 11.158858 10 C 3.885830 2.916045 5.698603 1.418880 2.504458 11 C 2.843461 3.115847 6.394557 2.409576 3.874100 12 C 3.702068 2.999530 6.426569 2.421526 1.460023 13 C 5.035218 2.384310 4.154912 2.432239 2.966042 14 C 3.928592 4.111172 6.404630 2.845048 5.074295 15 C 1.762621 4.167292 7.871643 3.063853 4.336938 16 C 5.237223 1.364960 3.600615 3.752930 3.541101 17 C 6.283066 3.627574 3.624882 2.756887 3.708525 18 C 2.548952 6.287328 10.034252 4.475985 5.700723 19 C 6.537034 2.337954 2.354338 4.884920 4.588179 20 C 7.421787 4.119996 2.365176 4.147253 4.718679 21 C 5.985669 3.908609 6.222016 4.232223 1.345100 22 C 1.721272 6.022203 10.187677 5.206831 5.912046 23 C 7.499405 3.592465 1.357049 5.003518 5.061556 24 C 3.993381 7.676399 11.212537 5.285472 6.662693 25 C 7.114692 5.486857 6.796160 4.065371 2.101834 26 C 4.712906 8.746581 12.504561 6.641534 7.755957 27 C 4.999733 8.140512 11.195159 5.039066 6.796076 28 C 6.089524 10.032399 13.627112 7.576450 8.787269 29 C 6.316701 9.507492 12.431544 6.213400 7.949886 30 C 6.787039 10.382444 13.601602 7.398569 8.880818 31 C 8.210682 11.776010 14.872167 8.626242 10.120979 32 H 2.760446 2.359134 6.095736 3.318260 4.149488 33 H 3.302799 3.916204 7.480487 2.616676 2.075371 34 H 3.440342 2.343424 6.381363 3.369064 2.063049 35 H 4.417902 4.975580 6.956198 2.567191 5.246003 36 H 4.786595 3.915513 5.470353 3.136358 5.233565 37 H 3.816775 4.610526 7.088610 3.871731 5.978700 38 H 5.251356 4.654802 6.452715 0.974601 2.465529 39 H 6.511378 4.509816 4.500744 2.340871 3.894150 40 H 6.928789 2.567867 2.615524 5.856287 5.290479 41 H 8.376990 5.201997 2.606899 4.760725 5.505626 42 H 5.889751 3.529092 6.224733 4.901407 2.134215 43 H 2.449956 6.823603 11.138192 6.251021 6.735150 44 H 8.048585 6.492012 7.320911 4.667034 3.142092 45 H 4.439817 8.697876 12.718391 7.119420 7.966074 46 H 4.943842 7.553148 10.297853 4.140350 6.188461 47 H 6.780637 10.872158 14.606068 8.603915 9.667953 48 H 7.139810 10.000455 12.572826 6.378510 8.282488 6 7 8 9 10 6 N 0.000000 7 N 5.139928 0.000000 8 N 6.993943 2.254080 0.000000 9 N 7.631499 10.775558 12.732859 0.000000 10 C 3.274009 3.028255 4.546577 10.465515 0.000000 11 C 2.509442 4.505330 5.995184 10.086324 1.572261 12 C 3.611637 2.451655 3.621782 10.493717 1.553805 13 C 4.719930 3.508564 4.504686 11.925678 1.543789 14 C 3.052235 5.454418 7.102889 10.150750 2.574988 15 C 1.297337 4.932134 6.526994 8.889794 2.581355 16 C 5.559536 4.403513 4.807562 13.007447 2.587531 17 C 5.560749 3.799381 4.838337 12.352847 2.560471 18 C 1.383364 6.042582 7.781580 6.869973 4.489755 19 C 6.890646 5.339436 5.390146 14.312869 3.880431 20 C 6.893012 4.838373 5.414292 13.711066 3.857989 21 C 6.087270 2.205909 1.326410 12.328726 3.637907 22 C 2.316129 6.520937 7.962114 7.772940 4.853088 23 C 7.438753 5.491615 5.647672 14.605427 4.341555 24 C 2.466405 6.765554 8.632891 5.396155 5.610616 25 C 6.443783 1.323757 1.358230 11.796205 4.186926 26 C 3.756898 7.907609 9.652315 4.829638 6.885511 27 C 2.853642 6.630709 8.685730 4.830858 5.704874 28 C 4.896229 8.780047 10.590374 3.507233 7.996181 29 C 4.240700 7.645376 9.714344 3.507039 7.001386 30 C 5.097518 8.668884 10.625349 2.585037 8.054030 31 C 6.492322 9.804323 11.766002 1.157024 9.374690 32 H 3.327997 5.026429 6.165427 10.956626 2.149551 33 H 2.984020 2.743745 4.154781 9.515000 2.166017 34 H 4.089381 3.318926 3.924830 11.161601 2.197912 35 H 2.850583 5.365829 7.250250 9.398440 2.861159 36 H 4.093804 5.601648 7.085488 11.132182 2.793022 37 H 3.261802 6.449391 8.053147 10.161640 3.518045 38 H 3.835254 1.968430 4.099174 9.819051 1.956654 39 H 5.354601 3.635973 5.049571 11.683195 2.729195 40 H 7.612497 6.171963 5.947577 15.135366 4.740233 41 H 7.635684 5.407004 5.997484 14.136019 4.723889 42 H 6.435830 3.234781 2.152161 12.927766 4.037198 43 H 3.358620 7.378024 8.696864 7.739521 5.869233 44 H 7.149825 2.104027 2.153606 11.961758 5.026857 45 H 4.117053 8.281802 9.860989 5.626593 7.158948 46 H 2.482784 5.939651 8.083641 5.642848 4.951658 47 H 5.857925 9.703235 11.428923 3.493026 8.962553 48 H 4.867508 7.815614 9.952588 3.492748 7.339062 11 12 13 14 15 11 C 0.000000 12 C 2.562707 0.000000 13 C 2.542507 2.549285 0.000000 14 C 1.539102 3.931644 3.093461 0.000000 15 C 1.512299 2.930501 3.901320 2.502187 0.000000 16 C 3.175353 3.132518 1.395535 3.835000 4.512289 17 C 3.590225 3.658860 1.399232 3.657143 4.952926 18 C 3.695253 4.490664 5.962993 4.309512 2.231075 19 C 4.454921 4.436996 2.456282 4.852158 5.848711 20 C 4.764209 4.829789 2.446735 4.706279 6.203287 21 C 4.950386 2.544368 3.695518 6.185282 5.467422 22 C 3.929070 4.619809 6.231777 4.777357 2.449099 23 C 5.084535 5.113315 2.797873 5.190746 6.550176 24 C 4.966615 5.620239 7.114562 5.369604 3.597970 25 C 5.704876 3.501385 4.343007 6.658832 6.190327 26 C 6.196403 6.733230 8.397574 6.655805 4.744780 27 C 5.260340 5.913255 7.164285 5.415956 4.145020 28 C 7.393363 7.872639 9.515215 7.735721 5.995504 29 C 6.625890 7.181798 8.442405 6.694417 5.532039 30 C 7.585750 8.076591 9.542845 7.759776 6.332627 31 C 8.961141 9.400774 10.847657 9.067374 7.742934 32 H 1.091233 2.837904 2.644830 2.145844 2.103638 33 H 2.800925 1.090230 3.483131 4.165782 2.589382 34 H 2.789711 1.087616 2.841813 4.266208 3.152641 35 H 2.178919 4.221939 3.567289 1.089205 2.777445 36 H 2.179213 4.270415 2.724475 1.091440 3.454967 37 H 2.166248 4.721796 4.031907 1.091964 2.718183 38 H 3.240252 2.428089 2.773004 3.811229 3.778645 39 H 3.789314 3.894098 2.135882 3.683501 4.995257 40 H 5.161127 5.120352 3.429811 5.621729 6.481827 41 H 5.644746 5.732196 3.428637 5.411067 7.059428 42 H 5.138305 2.882218 3.984046 6.455892 5.651517 43 H 4.959310 5.496807 7.228500 5.812173 3.506162 44 H 6.556588 4.484596 5.150660 7.383900 7.028524 45 H 6.379177 6.882667 8.645882 6.966670 4.873663 46 H 4.620376 5.350913 6.345205 4.653334 3.748416 47 H 8.327030 8.756150 10.486373 8.710928 6.886969 48 H 7.089199 7.629979 8.705798 7.016657 6.160773 16 17 18 19 20 16 C 0.000000 17 C 2.368464 0.000000 18 C 6.684393 6.887682 0.000000 19 C 1.385258 2.784745 8.042142 0.000000 20 C 2.755564 1.393009 8.218369 2.425327 0.000000 21 C 3.860634 4.376385 6.856855 4.638834 5.082315 22 C 6.685818 7.345775 1.372849 8.033520 8.605816 23 C 2.362093 2.383391 8.696006 1.384450 1.383831 24 C 7.972048 7.887947 1.473929 9.323887 9.253628 25 C 5.024019 4.469137 7.292749 5.723279 5.227578 26 C 9.170995 9.237079 2.513852 10.537012 10.599860 27 C 8.206877 7.707205 2.492868 9.511510 9.076580 28 C 10.379075 10.249082 3.785848 11.739243 11.626078 29 C 9.534930 8.888942 3.773190 10.824892 10.250273 30 C 10.550596 10.100699 4.284950 11.878285 11.475136 31 C 11.901040 11.327183 5.712953 13.216072 12.693839 32 H 2.755325 3.866719 4.310980 3.983131 4.834267 33 H 4.160149 4.514246 3.663890 5.495050 5.773990 34 H 2.918765 4.135221 4.821623 4.195076 5.134268 35 H 4.570450 3.870070 4.153345 5.585609 5.012411 36 H 3.368298 3.040077 5.376869 4.148724 3.874242 37 H 4.546298 4.658815 4.302495 5.506089 5.599327 38 H 4.065385 2.943849 4.993258 5.127561 4.268417 39 H 3.350918 1.081234 6.703300 3.865942 2.140921 40 H 2.152748 3.866403 8.681536 1.081724 3.410241 41 H 3.837732 2.163663 8.989277 3.400366 1.082218 42 H 3.777190 4.845339 7.127653 4.480926 5.428303 43 H 7.597630 8.380907 2.217490 8.932836 9.626312 44 H 5.918095 5.040420 7.997480 6.520605 5.712686 45 H 9.274971 9.608348 2.745582 10.642182 10.944756 46 H 7.471406 6.771399 2.687861 8.730949 8.127812 47 H 11.296166 11.267753 4.656384 12.664676 12.643426 48 H 9.888603 8.988310 4.638210 11.126442 10.318428 21 22 23 24 25 21 C 0.000000 22 C 6.901978 0.000000 23 C 5.171718 8.876494 0.000000 24 C 7.854328 2.540613 9.868631 0.000000 25 C 2.102014 7.699893 5.784761 7.989242 0.000000 26 C 8.865948 3.025336 11.159278 1.405763 9.072516 27 C 8.065354 3.785191 9.866486 1.404622 7.850357 28 C 9.913574 4.410056 12.280655 2.430027 9.907280 29 C 9.202330 4.966174 11.114234 2.430383 8.797164 30 C 10.073347 5.225177 12.268118 2.811118 9.787841 31 C 11.301774 6.629058 13.548094 4.239131 10.867139 32 H 5.002947 4.210258 4.849801 5.696724 6.108399 33 H 3.196138 3.861690 6.152630 4.698160 3.874724 34 H 2.649903 4.639224 5.126417 6.090007 4.152799 35 H 6.467071 4.915388 5.738374 4.965379 6.610930 36 H 6.226753 5.795777 4.332460 6.438844 6.693849 37 H 7.058818 4.631917 5.945193 5.367476 7.667807 38 H 3.714705 5.722584 5.171118 5.696832 3.194719 39 H 4.743145 7.351463 3.363851 7.537387 4.390999 40 H 5.152437 8.522031 2.161127 10.025758 6.469345 41 H 5.859215 9.479520 2.144882 9.930865 5.691194 42 H 1.078940 6.967589 5.244239 8.239456 3.158641 43 H 7.633734 1.078085 9.840221 2.948277 8.500804 44 H 3.144913 8.517521 6.399162 8.553501 1.079304 45 H 8.987181 2.726257 11.382126 2.165864 9.419549 46 H 7.503155 4.060217 8.985710 2.149570 7.184660 47 H 10.741973 5.063355 13.257990 3.409764 10.795441 48 H 9.553070 5.906508 11.285878 3.410320 8.927318 26 27 28 29 30 26 C 0.000000 27 C 2.414395 0.000000 28 C 1.385590 2.789474 0.000000 29 C 2.789549 1.387269 2.426773 0.000000 30 C 2.415276 2.415242 1.404417 1.402753 0.000000 31 C 3.720813 3.721575 2.454798 2.454061 1.428013 32 H 6.814863 6.164466 8.087435 7.546163 8.415130 33 H 5.755178 5.046570 6.868209 6.284782 7.104434 34 H 7.095256 6.584117 8.323326 7.891471 8.683462 35 H 6.314692 4.753485 7.260781 5.946860 7.109879 36 H 7.738998 6.418341 8.807047 7.667558 8.783075 37 H 6.543706 5.552358 7.643103 6.810366 7.766460 38 H 7.006675 5.390771 7.875112 6.472986 7.648717 39 H 8.918404 7.177958 9.824388 8.269337 9.541893 40 H 11.178313 10.321842 12.428305 11.661521 12.657742 41 H 11.304603 9.624153 12.260412 10.723623 12.002723 42 H 9.183003 8.608348 10.309547 9.800088 10.598330 43 H 2.914628 4.327231 4.251014 5.325915 5.301555 44 H 9.633529 8.268312 10.357165 9.095542 10.115434 45 H 1.082612 3.403455 2.126845 3.872026 3.387786 46 H 3.393714 1.081445 3.870909 2.141840 3.395638 47 H 2.144220 3.872171 1.082698 3.408462 2.159468 48 H 3.872377 2.146266 3.408603 1.082829 2.157686 31 32 33 34 35 31 C 0.000000 32 H 9.816251 0.000000 33 H 8.423256 3.260729 0.000000 34 H 10.045742 2.640405 1.772087 0.000000 35 H 8.352687 3.059014 4.293268 4.781939 0.000000 36 H 10.066408 2.489610 4.736870 4.558216 1.773170 37 H 9.076678 2.465600 4.861325 4.902393 1.770911 38 H 8.819970 4.056087 2.615424 3.477650 3.517486 39 H 10.700492 4.331837 4.560075 4.596689 3.580748 40 H 14.021582 4.506449 6.169906 4.676306 6.450717 41 H 13.161093 5.809926 6.624409 6.129681 5.569376 42 H 11.872046 4.964331 3.580830 2.551173 6.894031 43 H 6.634623 5.138157 4.704075 5.418305 5.968193 44 H 11.098899 7.043133 4.769685 5.204122 7.217198 45 H 4.579746 6.842945 5.921306 7.084033 6.785028 46 H 4.593227 5.612838 4.604043 6.117559 3.883097 47 H 2.678770 8.958108 7.733231 9.140617 8.282862 48 H 2.677670 8.077147 6.795949 8.433514 6.150627 36 37 38 39 40 36 H 0.000000 37 H 1.768302 0.000000 38 H 4.028796 4.840704 0.000000 39 H 3.206700 4.741978 2.456441 0.000000 40 H 4.944391 6.144815 6.104029 4.947599 0.000000 41 H 4.542712 6.304891 4.809722 2.485611 4.298652 42 H 6.479363 7.229565 4.539266 5.390798 4.781211 43 H 6.823765 5.586139 6.718734 8.409827 9.351817 44 H 7.393302 8.423794 3.724639 4.800142 7.301376 45 H 8.049517 6.771659 7.505523 9.401568 11.194235 46 H 5.589362 4.927316 4.521755 6.183621 9.594963 47 H 9.791730 8.562781 8.888811 10.871222 13.314471 48 H 7.911157 7.209783 6.581944 8.262867 12.021223 41 42 43 44 45 41 H 0.000000 42 H 6.295006 0.000000 43 H 10.519891 7.626630 0.000000 44 H 5.996040 4.172452 9.319543 0.000000 45 H 11.720903 9.182558 2.248105 10.061054 0.000000 46 H 8.625792 8.108290 4.808111 7.579105 4.299106 47 H 13.300872 11.090276 4.692494 11.250829 2.445528 48 H 10.689302 10.237641 6.346570 9.112301 4.954836 46 47 48 46 H 0.000000 47 H 4.953606 0.000000 48 H 2.469563 4.304365 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700874 0.0616070 0.0586745 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 3073.0133988490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000113 -0.001151 0.000261 Rot= 1.000000 -0.000881 -0.000080 0.000097 Ang= -0.10 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 3.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1355 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1642 721. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483055 A.U. after 12 cycles NFock= 12 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 -0.000083535 -0.000009007 -0.000047549 2 9 0.000002632 0.000014134 -0.000054573 3 9 0.000079740 0.000004688 0.000025148 4 8 0.000118599 0.000029737 -0.000024614 5 7 0.000078532 -0.000164512 -0.000019951 6 7 0.000041120 0.000019016 -0.000030068 7 7 0.000156823 -0.000055358 -0.000069317 8 7 0.000020024 -0.000064250 -0.000003789 9 7 -0.000019257 0.000005298 0.000011875 10 6 -0.000037782 0.000096412 0.000031967 11 6 -0.000008932 -0.000102409 -0.000034347 12 6 -0.000024300 0.000077878 0.000025879 13 6 -0.000055008 -0.000008807 -0.000117930 14 6 0.000017458 -0.000041056 -0.000091846 15 6 0.000018032 -0.000013878 0.000159461 16 6 -0.000117492 -0.000050625 0.000125130 17 6 -0.000021533 -0.000011426 -0.000009572 18 6 -0.000190746 -0.000059543 -0.000030471 19 6 0.000178076 -0.000008404 0.000138076 20 6 -0.000006888 -0.000010313 0.000045082 21 6 -0.000110882 0.000188023 -0.000038728 22 6 0.000154002 0.000033221 0.000039221 23 6 -0.000096375 0.000041135 -0.000183285 24 6 0.000126939 0.000032456 0.000037442 25 6 -0.000152802 -0.000000771 0.000211753 26 6 0.000020630 -0.000021710 0.000038610 27 6 0.000007280 0.000043640 -0.000166984 28 6 -0.000001107 -0.000022491 0.000076548 29 6 -0.000025000 -0.000010599 0.000031477 30 6 -0.000040911 0.000018966 -0.000048844 31 6 0.000000087 -0.000021635 0.000006730 32 1 -0.000001337 0.000044665 -0.000008759 33 1 0.000008265 -0.000044816 -0.000046781 34 1 0.000004087 0.000033179 0.000003214 35 1 -0.000001574 0.000013383 0.000012621 36 1 0.000028902 0.000002673 0.000016534 37 1 -0.000021467 0.000024366 0.000022154 38 1 -0.000027599 -0.000017917 -0.000010202 39 1 0.000021837 0.000005973 0.000034767 40 1 -0.000030311 -0.000001350 -0.000016764 41 1 -0.000029150 -0.000004595 -0.000008184 42 1 0.000005559 0.000034619 -0.000006909 43 1 0.000034697 -0.000007449 -0.000014102 44 1 0.000014318 -0.000024689 0.000003508 45 1 -0.000052271 0.000018412 -0.000014776 46 1 0.000012563 -0.000009253 0.000020749 47 1 0.000015841 0.000001154 0.000001040 48 1 -0.000009785 0.000003833 -0.000020643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211753 RMS 0.000064330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154270 RMS 0.000037956 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.13D-06 DEPred=-1.11D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 6.2557D-01 2.6580D-01 Trust test= 1.93D+00 RLast= 8.86D-02 DXMaxT set to 3.72D-01 ITU= 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -1.17896 -0.00068 0.00000 0.00287 0.00358 Eigenvalues --- 0.00569 0.00737 0.00896 0.01134 0.01292 Eigenvalues --- 0.01478 0.01735 0.01765 0.01775 0.01890 Eigenvalues --- 0.02035 0.02053 0.02069 0.02112 0.02125 Eigenvalues --- 0.02142 0.02153 0.02158 0.02163 0.02184 Eigenvalues --- 0.02195 0.02229 0.02239 0.02266 0.02284 Eigenvalues --- 0.02291 0.02314 0.02375 0.02476 0.02518 Eigenvalues --- 0.03028 0.03511 0.03803 0.04749 0.04829 Eigenvalues --- 0.05405 0.05503 0.05632 0.05761 0.06244 Eigenvalues --- 0.07028 0.07978 0.08979 0.09619 0.13384 Eigenvalues --- 0.15335 0.15943 0.15979 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16018 0.16024 Eigenvalues --- 0.16072 0.16133 0.16267 0.16565 0.17581 Eigenvalues --- 0.18469 0.18475 0.19156 0.20581 0.22110 Eigenvalues --- 0.22373 0.22788 0.23179 0.23723 0.23985 Eigenvalues --- 0.24195 0.24537 0.24758 0.24858 0.25004 Eigenvalues --- 0.25034 0.25132 0.25766 0.25982 0.26900 Eigenvalues --- 0.27216 0.28497 0.28885 0.29698 0.31109 Eigenvalues --- 0.31425 0.32359 0.33605 0.34137 0.34547 Eigenvalues --- 0.34688 0.34846 0.34976 0.35120 0.35557 Eigenvalues --- 0.35559 0.35610 0.35640 0.35702 0.35787 Eigenvalues --- 0.35797 0.35878 0.36106 0.36188 0.36562 Eigenvalues --- 0.36722 0.39180 0.40850 0.41282 0.41908 Eigenvalues --- 0.42257 0.42888 0.44158 0.44709 0.45320 Eigenvalues --- 0.46071 0.46496 0.47154 0.47445 0.47677 Eigenvalues --- 0.47838 0.48498 0.49331 0.49918 0.51072 Eigenvalues --- 0.51802 0.54144 0.54441 0.59453 0.61253 Eigenvalues --- 0.66549 1.27023 3.30445 Eigenvalue 3 is 1.83D-09 Eigenvector: D92 D91 D90 D89 A85 1 -0.37214 -0.37165 -0.36218 -0.36170 0.29883 D5 D6 D7 D39 D42 1 0.16889 0.15957 0.15700 -0.11182 -0.10804 Use linear search instead of GDIIS. RFO step: Lambda=-1.17896366D+00 EMin=-1.17896365D+00 I= 1 Eig= -1.18D+00 Dot1= 2.58D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -6.84D-04 Dot1= 2.60D-05 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 5.18D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.37D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.372) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10170454 RMS(Int)= 0.00293682 Iteration 2 RMS(Cart)= 0.00469759 RMS(Int)= 0.00025223 Iteration 3 RMS(Cart)= 0.00001271 RMS(Int)= 0.00025214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33087 -0.00003 0.00000 -0.17652 -0.17669 3.15418 R2 3.25273 0.00010 0.00000 0.04543 0.04561 3.29834 R3 2.57940 -0.00005 0.00000 -0.06737 -0.06737 2.51203 R4 2.56445 -0.00008 0.00000 0.22712 0.22712 2.79157 R5 2.68129 0.00008 0.00000 0.13118 0.13118 2.81248 R6 1.84173 -0.00001 0.00000 0.03244 0.03244 1.87417 R7 2.57223 -0.00003 0.00000 0.07955 0.07972 2.65194 R8 2.75904 -0.00009 0.00000 -0.00059 -0.00059 2.75845 R9 2.54187 0.00015 0.00000 -0.10340 -0.10353 2.43834 R10 2.45161 0.00001 0.00000 0.03910 0.03886 2.49047 R11 2.61418 -0.00008 0.00000 -0.06719 -0.06720 2.54698 R12 2.50154 0.00010 0.00000 0.00501 0.00525 2.50679 R13 2.50655 -0.00015 0.00000 0.02020 0.01993 2.52648 R14 2.56668 -0.00010 0.00000 -0.05130 -0.05132 2.51536 R15 2.18646 -0.00002 0.00000 -0.07962 -0.07962 2.10684 R16 2.97114 0.00006 0.00000 -0.03062 -0.03062 2.94052 R17 2.93627 0.00002 0.00000 -0.00283 -0.00283 2.93343 R18 2.91734 0.00008 0.00000 0.07194 0.07194 2.98928 R19 2.90848 0.00003 0.00000 0.02490 0.02490 2.93338 R20 2.85783 0.00003 0.00000 0.01338 0.01338 2.87121 R21 2.06213 -0.00002 0.00000 0.03650 0.03650 2.09863 R22 2.06024 -0.00001 0.00000 0.00486 0.00486 2.06509 R23 2.05530 -0.00001 0.00000 -0.00396 -0.00396 2.05133 R24 2.63718 0.00007 0.00000 0.10598 0.10575 2.74293 R25 2.64416 -0.00002 0.00000 -0.07667 -0.07710 2.56706 R26 2.05830 -0.00001 0.00000 -0.01997 -0.01997 2.03833 R27 2.06252 -0.00003 0.00000 0.01869 0.01869 2.08121 R28 2.06351 -0.00002 0.00000 0.00133 0.00133 2.06484 R29 2.61776 -0.00010 0.00000 0.03274 0.03293 2.65069 R30 2.63240 0.00001 0.00000 0.08187 0.08168 2.71408 R31 2.04324 -0.00001 0.00000 0.00126 0.00126 2.04449 R32 2.59431 -0.00001 0.00000 0.02719 0.02742 2.62173 R33 2.78532 0.00005 0.00000 -0.00971 -0.00971 2.77561 R34 2.61623 0.00013 0.00000 -0.05205 -0.05162 2.56462 R35 2.04416 0.00001 0.00000 -0.00822 -0.00822 2.03594 R36 2.61506 -0.00005 0.00000 -0.09468 -0.09442 2.52064 R37 2.04510 0.00002 0.00000 -0.01681 -0.01681 2.02828 R38 2.03890 -0.00002 0.00000 0.02074 0.02074 2.05964 R39 2.03728 0.00001 0.00000 0.01287 0.01287 2.05015 R40 2.65651 -0.00004 0.00000 -0.05455 -0.05455 2.60195 R41 2.65435 0.00009 0.00000 -0.03315 -0.03317 2.62118 R42 2.03959 -0.00002 0.00000 0.00811 0.00811 2.04770 R43 2.61838 -0.00004 0.00000 -0.03241 -0.03240 2.58599 R44 2.04584 -0.00002 0.00000 0.04272 0.04272 2.08856 R45 2.62156 -0.00006 0.00000 0.02207 0.02206 2.64361 R46 2.04364 -0.00002 0.00000 0.00454 0.00454 2.04817 R47 2.65396 0.00007 0.00000 -0.00912 -0.00910 2.64486 R48 2.04600 0.00001 0.00000 0.01787 0.01787 2.06387 R49 2.65082 0.00002 0.00000 -0.03209 -0.03209 2.61873 R50 2.04625 0.00002 0.00000 0.01436 0.01436 2.06061 R51 2.69855 -0.00003 0.00000 0.05155 0.05155 2.75011 A1 1.55901 -0.00001 0.00000 0.03852 0.03853 1.59754 A2 1.88906 -0.00001 0.00000 0.00830 0.00830 1.89736 A3 2.10572 -0.00002 0.00000 -0.08540 -0.08542 2.02029 A4 1.90582 -0.00002 0.00000 0.05062 0.05054 1.95636 A5 2.27164 0.00004 0.00000 0.03486 0.03482 2.30646 A6 1.96570 -0.00002 0.00000 0.00832 0.00796 1.97366 A7 1.79824 -0.00010 0.00000 -0.05742 -0.05689 1.74135 A8 1.79877 -0.00004 0.00000 0.03456 0.03407 1.83284 A9 1.87134 -0.00001 0.00000 0.00838 0.00900 1.88034 A10 1.90258 -0.00000 0.00000 -0.06932 -0.06906 1.83352 A11 1.92495 0.00002 0.00000 0.01282 0.01327 1.93822 A12 1.92205 -0.00002 0.00000 0.03941 0.03940 1.96146 A13 1.90864 -0.00001 0.00000 -0.02912 -0.03010 1.87854 A14 1.93330 0.00002 0.00000 0.03709 0.03716 1.97046 A15 1.94959 0.00004 0.00000 -0.02049 -0.02037 1.92922 A16 1.98281 -0.00002 0.00000 -0.01807 -0.01792 1.96489 A17 1.85367 -0.00003 0.00000 0.04099 0.04083 1.89451 A18 1.92281 -0.00003 0.00000 0.04366 0.04373 1.96654 A19 1.88715 0.00001 0.00000 -0.01827 -0.01786 1.86929 A20 1.86195 0.00002 0.00000 -0.02929 -0.02895 1.83300 A21 1.96112 0.00003 0.00000 0.02512 0.02514 1.98625 A22 1.88599 0.00003 0.00000 -0.02318 -0.02318 1.86281 A23 1.87180 -0.00004 0.00000 -0.00189 -0.00197 1.86983 A24 1.89795 -0.00006 0.00000 -0.00001 0.00013 1.89808 A25 1.94441 0.00003 0.00000 -0.00509 -0.00515 1.93926 A26 1.90094 0.00001 0.00000 0.00402 0.00396 1.90489 A27 2.15168 -0.00006 0.00000 -0.05769 -0.05734 2.09434 A28 2.10909 0.00003 0.00000 0.04101 0.04136 2.15045 A29 2.02238 0.00003 0.00000 0.01673 0.01601 2.03839 A30 1.93443 -0.00001 0.00000 -0.02847 -0.02848 1.90595 A31 1.93250 0.00001 0.00000 -0.00618 -0.00633 1.92617 A32 1.91410 -0.00004 0.00000 0.02986 0.02996 1.94406 A33 1.89905 0.00001 0.00000 0.00694 0.00668 1.90574 A34 1.89483 0.00003 0.00000 0.00282 0.00306 1.89789 A35 1.88791 0.00001 0.00000 -0.00442 -0.00446 1.88344 A36 1.97688 0.00002 0.00000 0.00408 0.00368 1.98056 A37 2.09999 0.00011 0.00000 0.01715 0.01733 2.11732 A38 2.20566 -0.00014 0.00000 -0.02153 -0.02134 2.18432 A39 2.08516 -0.00001 0.00000 0.02202 0.02204 2.10720 A40 2.03231 0.00004 0.00000 0.01075 0.01077 2.04308 A41 2.16572 -0.00003 0.00000 -0.03277 -0.03281 2.13291 A42 2.13610 -0.00000 0.00000 -0.00985 -0.01050 2.12560 A43 2.06494 -0.00004 0.00000 -0.02835 -0.02803 2.03692 A44 2.08211 0.00004 0.00000 0.03823 0.03855 2.12066 A45 1.99577 0.00006 0.00000 0.00782 0.00800 2.00378 A46 2.08255 0.00005 0.00000 0.01116 0.01105 2.09360 A47 2.20487 -0.00011 0.00000 -0.01898 -0.01908 2.18578 A48 2.04277 0.00000 0.00000 -0.03477 -0.03410 2.00866 A49 2.11252 0.00003 0.00000 0.01110 0.01077 2.12329 A50 2.12790 -0.00004 0.00000 0.02366 0.02333 2.15123 A51 2.06393 -0.00001 0.00000 -0.02691 -0.02685 2.03708 A52 2.11840 0.00003 0.00000 0.00453 0.00448 2.12288 A53 2.10086 -0.00002 0.00000 0.02240 0.02235 2.12321 A54 1.92580 0.00005 0.00000 -0.03478 -0.03520 1.89060 A55 2.14701 0.00000 0.00000 0.05364 0.05383 2.20084 A56 2.21037 -0.00005 0.00000 -0.01891 -0.01871 2.19166 A57 1.92736 -0.00005 0.00000 -0.05894 -0.05866 1.86870 A58 2.10112 0.00006 0.00000 0.06866 0.06832 2.16944 A59 2.25471 -0.00001 0.00000 -0.00975 -0.01006 2.24465 A60 2.06570 -0.00002 0.00000 -0.05928 -0.05962 2.00608 A61 2.08201 0.00001 0.00000 -0.02830 -0.02863 2.05338 A62 2.13548 0.00001 0.00000 0.08758 0.08824 2.22372 A63 2.12216 -0.00013 0.00000 -0.05109 -0.05108 2.07107 A64 2.09402 0.00006 0.00000 0.03912 0.03913 2.13315 A65 2.06701 0.00007 0.00000 0.01197 0.01194 2.07895 A66 1.99612 0.00011 0.00000 0.00718 0.00723 2.00335 A67 2.12743 -0.00008 0.00000 0.00512 0.00495 2.13239 A68 2.15962 -0.00003 0.00000 -0.01222 -0.01237 2.14726 A69 2.11263 -0.00002 0.00000 -0.00305 -0.00305 2.10958 A70 2.10232 -0.00004 0.00000 -0.03371 -0.03372 2.06860 A71 2.06823 0.00006 0.00000 0.03678 0.03677 2.10500 A72 2.11247 -0.00005 0.00000 -0.02174 -0.02179 2.09069 A73 2.07894 0.00001 0.00000 0.01297 0.01298 2.09191 A74 2.09177 0.00004 0.00000 0.00878 0.00878 2.10056 A75 2.09302 -0.00004 0.00000 0.03028 0.03031 2.12333 A76 2.09648 0.00003 0.00000 -0.00656 -0.00658 2.08990 A77 2.09368 0.00001 0.00000 -0.02371 -0.02373 2.06995 A78 2.09296 -0.00002 0.00000 0.02538 0.02538 2.11834 A79 2.09718 -0.00000 0.00000 -0.01575 -0.01575 2.08144 A80 2.09304 0.00002 0.00000 -0.00963 -0.00963 2.08341 A81 2.08827 0.00006 0.00000 -0.04283 -0.04281 2.04547 A82 2.09696 -0.00005 0.00000 0.03547 0.03546 2.13241 A83 2.09795 -0.00001 0.00000 0.00736 0.00735 2.10530 A84 3.14134 -0.00000 0.00000 -0.03088 -0.03088 3.11046 A85 3.14158 -0.00002 0.00000 -0.03064 -0.03064 3.11094 D1 0.00920 0.00001 0.00000 0.02045 0.02071 0.02991 D2 3.11430 0.00000 0.00000 0.01183 0.01185 3.12615 D3 -0.00493 -0.00001 0.00000 -0.01823 -0.01838 -0.02330 D4 3.13784 0.00001 0.00000 0.00812 0.00867 -3.13667 D5 -2.77346 -0.00001 0.00000 -0.05983 -0.06014 -2.83360 D6 -0.69312 -0.00004 0.00000 -0.04609 -0.04606 -0.73918 D7 1.43306 -0.00000 0.00000 -0.03691 -0.03663 1.39643 D8 -3.14069 -0.00001 0.00000 0.00877 0.00947 -3.13122 D9 -0.00327 -0.00001 0.00000 0.02462 0.02487 0.02161 D10 -1.00597 0.00001 0.00000 0.00205 0.00197 -1.00400 D11 1.08801 -0.00003 0.00000 0.00209 0.00182 1.08982 D12 3.13483 -0.00002 0.00000 -0.00619 -0.00634 3.12849 D13 2.14078 0.00002 0.00000 -0.01747 -0.01721 2.12356 D14 -2.04843 -0.00002 0.00000 -0.01743 -0.01737 -2.06580 D15 -0.00161 -0.00001 0.00000 -0.02571 -0.02553 -0.02714 D16 -0.00038 0.00002 0.00000 -0.01477 -0.01520 -0.01558 D17 -3.13732 0.00001 0.00000 -0.00568 -0.00592 3.13995 D18 3.13651 0.00001 0.00000 0.00269 0.00314 3.13965 D19 -0.00043 0.00001 0.00000 0.01178 0.01242 0.01200 D20 -0.01077 -0.00000 0.00000 -0.01680 -0.01707 -0.02784 D21 -3.11325 -0.00001 0.00000 -0.00858 -0.00880 -3.12205 D22 0.00699 -0.00000 0.00000 0.00217 0.00175 0.00873 D23 -3.13578 0.00000 0.00000 -0.00414 -0.00458 -3.14037 D24 0.00597 0.00001 0.00000 -0.02722 -0.02648 -0.02051 D25 -3.13879 0.00001 0.00000 -0.00363 -0.00289 3.14150 D26 0.00376 -0.00001 0.00000 -0.00161 -0.00148 0.00228 D27 3.14049 -0.00001 0.00000 -0.01087 -0.01046 3.13003 D28 -0.00623 0.00000 0.00000 0.01856 0.01901 0.01278 D29 3.13860 0.00000 0.00000 -0.00557 -0.00484 3.13376 D30 -0.91992 -0.00000 0.00000 -0.03426 -0.03437 -0.95429 D31 1.26829 -0.00002 0.00000 -0.00642 -0.00627 1.26202 D32 -2.97367 -0.00002 0.00000 -0.02595 -0.02595 -2.99962 D33 -2.98769 0.00002 0.00000 0.02225 0.02188 -2.96582 D34 -0.79948 -0.00000 0.00000 0.05008 0.04998 -0.74950 D35 1.24175 -0.00000 0.00000 0.03055 0.03029 1.27204 D36 1.16722 0.00001 0.00000 -0.03025 -0.03014 1.13708 D37 -2.92775 -0.00000 0.00000 -0.00241 -0.00204 -2.92979 D38 -0.88652 -0.00001 0.00000 -0.02194 -0.02173 -0.90825 D39 1.14001 0.00003 0.00000 0.01313 0.01318 1.15320 D40 -0.94701 0.00002 0.00000 0.02640 0.02642 -0.92059 D41 -3.04225 0.00002 0.00000 0.02457 0.02462 -3.01763 D42 -3.09469 0.00001 0.00000 0.00507 0.00440 -3.09029 D43 1.10147 -0.00001 0.00000 0.01835 0.01764 1.11911 D44 -0.99377 0.00000 0.00000 0.01652 0.01584 -0.97793 D45 -0.98110 -0.00001 0.00000 0.01904 0.01970 -0.96140 D46 -3.06813 -0.00002 0.00000 0.03232 0.03294 -3.03519 D47 1.11982 -0.00002 0.00000 0.03049 0.03114 1.15096 D48 -3.10418 -0.00001 0.00000 0.03641 0.03635 -3.06783 D49 0.04707 -0.00001 0.00000 0.03075 0.03073 0.07780 D50 1.12521 -0.00001 0.00000 0.03615 0.03589 1.16110 D51 -2.00673 -0.00001 0.00000 0.03049 0.03027 -1.97645 D52 -0.99628 0.00002 0.00000 -0.01776 -0.01750 -1.01378 D53 2.15497 0.00002 0.00000 -0.02342 -0.02311 2.13185 D54 1.12825 -0.00000 0.00000 0.01268 0.01272 1.14097 D55 -0.98099 -0.00001 0.00000 0.02709 0.02694 -0.95405 D56 -3.06307 -0.00000 0.00000 0.01747 0.01730 -3.04577 D57 -1.09276 0.00002 0.00000 0.01817 0.01833 -1.07443 D58 3.08119 0.00001 0.00000 0.03258 0.03255 3.11374 D59 0.99910 0.00002 0.00000 0.02295 0.02291 1.02202 D60 -3.12141 -0.00000 0.00000 0.03982 0.04001 -3.08140 D61 1.05254 -0.00001 0.00000 0.05423 0.05423 1.10677 D62 -1.02954 -0.00000 0.00000 0.04460 0.04459 -0.98495 D63 1.92426 -0.00002 0.00000 0.00333 0.00356 1.92781 D64 -1.25897 -0.00002 0.00000 -0.00576 -0.00569 -1.26466 D65 -2.15650 -0.00001 0.00000 -0.00272 -0.00260 -2.15910 D66 0.94345 -0.00001 0.00000 -0.01182 -0.01184 0.93161 D67 -0.11214 0.00001 0.00000 -0.01808 -0.01820 -0.13034 D68 2.98782 0.00001 0.00000 -0.02718 -0.02745 2.96037 D69 0.00646 0.00000 0.00000 -0.00264 -0.00250 0.00396 D70 -3.13581 0.00000 0.00000 -0.00404 -0.00387 -3.13968 D71 3.13884 0.00000 0.00000 0.00291 0.00292 -3.14142 D72 -0.00343 0.00000 0.00000 0.00152 0.00156 -0.00187 D73 3.13572 -0.00000 0.00000 -0.00087 -0.00070 3.13502 D74 0.00328 -0.00000 0.00000 -0.00468 -0.00448 -0.00120 D75 0.00310 -0.00000 0.00000 -0.00572 -0.00575 -0.00265 D76 -3.12934 -0.00000 0.00000 -0.00953 -0.00953 -3.13887 D77 -3.14056 -0.00000 0.00000 0.00004 0.00015 -3.14042 D78 0.00143 0.00000 0.00000 -0.00036 -0.00030 0.00114 D79 0.00169 -0.00000 0.00000 0.00139 0.00146 0.00315 D80 -3.13950 -0.00000 0.00000 0.00099 0.00101 -3.13848 D81 -0.00113 -0.00000 0.00000 0.00679 0.00678 0.00565 D82 -3.14037 0.00000 0.00000 -0.00153 -0.00153 3.14129 D83 3.13123 0.00000 0.00000 0.01030 0.01039 -3.14157 D84 -0.00802 0.00000 0.00000 0.00198 0.00209 -0.00593 D85 0.00015 0.00001 0.00000 0.01312 0.01271 0.01285 D86 3.14043 -0.00001 0.00000 -0.01615 -0.01582 3.12460 D87 -3.14017 0.00000 0.00000 0.01992 0.01940 -3.12077 D88 0.00011 -0.00001 0.00000 -0.00934 -0.00913 -0.00902 D89 -3.10284 -0.00003 0.00000 -0.08582 -0.08585 3.09450 D90 0.03955 -0.00003 0.00000 -0.08095 -0.08101 -0.04146 D91 0.03743 -0.00002 0.00000 -0.09293 -0.09287 -0.05544 D92 -3.10337 -0.00003 0.00000 -0.08806 -0.08803 3.09179 D93 -3.14131 -0.00000 0.00000 0.00457 0.00455 -3.13676 D94 0.00054 0.00000 0.00000 -0.00037 -0.00035 0.00019 D95 -0.00012 -0.00001 0.00000 0.00497 0.00499 0.00487 D96 -3.14146 -0.00000 0.00000 0.00003 0.00009 -3.14136 D97 3.14105 0.00001 0.00000 -0.00862 -0.00866 3.13239 D98 -0.00080 0.00000 0.00000 -0.00364 -0.00365 -0.00445 D99 -0.00287 0.00000 0.00000 -0.00041 -0.00038 -0.00324 D100 3.13847 -0.00000 0.00000 0.00457 0.00463 -3.14009 D101 -3.13986 -0.00000 0.00000 -0.00212 -0.00229 3.14104 D102 0.00484 -0.00001 0.00000 -0.00949 -0.00949 -0.00466 D103 0.00094 -0.00000 0.00000 -0.00690 -0.00696 -0.00601 D104 -3.13754 -0.00001 0.00000 -0.01428 -0.01417 3.13148 D105 3.14028 0.00001 0.00000 0.00254 0.00243 -3.14047 D106 -0.00103 -0.00000 0.00000 -0.00541 -0.00550 -0.00653 D107 -0.00054 0.00000 0.00000 0.00729 0.00732 0.00678 D108 3.14134 -0.00000 0.00000 -0.00066 -0.00062 3.14073 D109 -0.00063 -0.00000 0.00000 0.00298 0.00292 0.00229 D110 -3.14093 -0.00000 0.00000 -0.00183 -0.00190 3.14036 D111 3.13792 0.00001 0.00000 0.01010 0.01015 -3.13512 D112 -0.00238 0.00001 0.00000 0.00529 0.00534 0.00296 D113 -0.00017 -0.00000 0.00000 -0.00376 -0.00377 -0.00394 D114 -3.14100 -0.00000 0.00000 -0.00420 -0.00418 3.13800 D115 3.14113 0.00000 0.00000 0.00425 0.00421 -3.13784 D116 0.00030 0.00000 0.00000 0.00381 0.00380 0.00410 D117 -0.00010 0.00000 0.00000 0.00073 0.00077 0.00066 D118 3.14108 0.00000 0.00000 -0.00083 -0.00081 3.14028 D119 3.14020 0.00000 0.00000 0.00554 0.00554 -3.13745 D120 -0.00180 0.00000 0.00000 0.00398 0.00397 0.00217 D121 0.00050 -0.00000 0.00000 -0.00034 -0.00031 0.00019 D122 -3.14069 -0.00000 0.00000 0.00121 0.00123 -3.13946 D123 3.14133 0.00000 0.00000 0.00009 0.00010 3.14143 D124 0.00014 0.00000 0.00000 0.00164 0.00164 0.00178 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.419347 0.001800 NO RMS Displacement 0.103147 0.001200 NO Predicted change in Energy=-1.697799D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.730661 -1.783620 2.422183 2 9 0 -3.566290 -1.183004 1.772253 3 9 0 -7.172742 -1.304121 -1.271884 4 8 0 -0.864223 0.381465 -1.313313 5 7 0 -2.085025 2.103482 0.742732 6 7 0 1.550303 -1.011724 0.184351 7 7 0 -1.710145 2.772402 -0.432597 8 7 0 -3.272850 3.871540 0.734302 9 7 0 8.753267 0.980839 -1.409274 10 6 0 -1.580003 -0.203650 -0.146979 11 6 0 -0.907929 -1.566902 0.186437 12 6 0 -1.408120 0.834839 0.993920 13 6 0 -3.096206 -0.489516 -0.495809 14 6 0 -0.882277 -2.482343 -1.066912 15 6 0 0.463430 -1.401929 0.819418 16 6 0 -3.997969 -0.976483 0.532063 17 6 0 -3.621884 -0.306600 -1.734977 18 6 0 2.639849 -0.972181 0.976750 19 6 0 -5.349778 -1.247233 0.273541 20 6 0 -5.002078 -0.583592 -2.019749 21 6 0 -2.993888 2.744405 1.397025 22 6 0 2.417600 -1.355109 2.291564 23 6 0 -5.747103 -1.024050 -1.004794 24 6 0 3.934799 -0.555513 0.422823 25 6 0 -2.481787 3.847074 -0.335919 26 6 0 5.018227 -0.470539 1.268283 27 6 0 4.098594 -0.239952 -0.917904 28 6 0 6.245814 -0.087711 0.800185 29 6 0 5.355860 0.149893 -1.391546 30 6 0 6.450880 0.233964 -0.546424 31 6 0 7.750924 0.643906 -1.056048 32 1 0 -1.519826 -2.083608 0.955796 33 1 0 -0.344984 1.062084 1.104889 34 1 0 -1.789775 0.449422 1.934211 35 1 0 -0.245154 -2.039895 -1.816424 36 1 0 -1.897592 -2.598415 -1.477511 37 1 0 -0.501523 -3.477689 -0.825598 38 1 0 -1.074740 1.349365 -1.362913 39 1 0 -2.947931 0.053923 -2.500691 40 1 0 -6.012004 -1.605807 1.044007 41 1 0 -5.414891 -0.437900 -2.999737 42 1 0 -3.449355 2.432088 2.336665 43 1 0 3.129816 -1.420069 3.107361 44 1 0 -2.476897 4.630243 -1.084787 45 1 0 4.874458 -0.714842 2.336534 46 1 0 3.254070 -0.303469 -1.594269 47 1 0 7.092404 -0.025422 1.487354 48 1 0 5.475615 0.392771 -2.447814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.387133 0.000000 3 F 8.737266 4.721010 0.000000 4 O 4.602736 4.389698 6.529956 0.000000 5 N 5.085096 3.749006 6.446339 2.946697 0.000000 6 N 2.505101 5.360065 8.848594 3.164476 4.819950 7 N 5.904628 4.894066 6.867489 2.684739 1.403349 8 N 7.131471 5.168352 6.783907 4.709017 2.130030 9 N 9.310451 12.906425 16.089676 9.636626 11.106756 10 C 3.799483 2.930516 5.809920 1.488300 2.523785 11 C 2.780379 3.119147 6.437673 2.459124 3.894450 12 C 3.670238 3.055354 6.552852 2.413441 1.459710 13 C 4.983402 2.417853 4.228949 2.531535 3.046327 14 C 3.906862 4.117410 6.403137 2.874445 5.074564 15 C 1.669119 4.146622 7.917969 3.080860 4.334560 16 C 5.155964 1.329312 3.666163 3.881984 3.631793 17 C 6.197436 3.615500 3.717270 2.873313 3.782786 18 C 2.528380 6.260466 10.072411 4.399462 5.642597 19 C 6.471175 2.330470 2.390559 5.029013 4.701706 20 C 7.350858 4.098788 2.406292 4.307231 4.833307 21 C 5.951993 3.986600 6.401285 4.179102 1.290315 22 C 1.745408 6.008847 10.231100 5.175054 5.885097 23 C 7.367669 3.534573 1.477234 5.090499 5.123097 24 C 3.971422 7.647290 11.260990 5.188709 6.588693 25 C 7.044974 5.560775 7.029643 3.947437 2.088306 26 C 4.630215 8.628761 12.480666 6.480259 7.573505 27 C 4.988193 8.177820 11.326992 5.017176 6.818104 28 C 5.993655 9.920785 13.631976 7.432336 8.614379 29 C 6.298846 9.559864 12.613260 6.224883 7.983635 30 C 6.753087 10.379199 13.729351 7.356671 8.832820 31 C 8.202138 11.807465 15.051816 8.622981 10.105042 32 H 2.702772 2.380275 6.125815 3.413979 4.230434 33 H 3.315163 3.982789 7.606986 2.565258 2.059954 34 H 3.402527 2.418068 6.506173 3.377525 2.059784 35 H 4.357027 4.964153 6.987801 2.549383 5.205956 36 H 4.772758 3.917769 5.435502 3.158243 5.203119 37 H 3.864742 4.626792 7.030557 3.906723 6.009709 38 H 5.234694 4.738141 6.650932 0.991770 2.454203 39 H 6.414303 4.491148 4.604701 2.420535 3.932568 40 H 6.884368 2.586624 2.608002 6.000489 5.410245 41 H 8.305179 5.171499 2.612633 4.921786 5.617179 42 H 5.937343 3.660754 6.390969 4.920396 2.123676 43 H 2.521425 6.832024 11.195263 6.224165 6.723203 44 H 7.982788 6.568356 7.569851 4.550281 3.142914 45 H 4.280267 8.472533 12.589796 6.888812 7.675778 46 H 4.968936 7.656655 10.479677 4.184305 6.305626 47 H 6.666104 10.725154 14.585707 8.444951 9.450498 48 H 7.139197 10.101885 12.815739 6.440556 8.382684 6 7 8 9 10 6 N 0.000000 7 N 5.032967 0.000000 8 N 6.885603 2.238707 0.000000 9 N 7.641507 10.660515 12.553030 0.000000 10 C 3.249859 2.992557 4.499951 10.477255 0.000000 11 C 2.520145 4.456042 5.955641 10.118101 1.556055 12 C 3.580149 2.424938 3.572978 10.442722 1.552306 13 C 4.724973 3.544752 4.534665 11.975240 1.581857 14 C 3.105773 5.357244 7.023606 10.244733 2.554514 15 C 1.317901 4.870011 6.463475 8.908762 2.558401 16 C 5.559268 4.496537 4.906121 13.045839 2.627723 17 C 5.561703 3.851129 4.865801 12.446202 2.588747 18 C 1.347802 5.910212 7.647249 6.846991 4.434023 19 C 6.904675 5.468366 5.543263 14.376789 3.934095 20 C 6.926403 4.961711 5.515725 13.857476 3.919466 21 C 6.019033 2.235240 1.336957 12.205783 3.615805 22 C 2.304444 6.441714 7.881887 7.700229 4.822156 23 C 7.393670 5.571131 5.754406 14.643904 4.332854 24 C 2.439430 6.608491 8.464397 5.379088 5.555315 25 C 6.335326 1.326537 1.331072 11.644477 4.154188 26 C 3.673457 7.660329 9.374473 4.819371 6.753580 27 C 2.881733 6.561344 8.600717 4.837123 5.730803 28 C 4.825026 8.543845 10.309461 3.508679 7.883780 29 C 4.279610 7.597733 9.634548 3.497594 7.055504 30 C 5.108956 8.547453 10.460552 2.569692 8.052711 31 C 6.536620 9.717561 11.625256 1.114892 9.413339 32 H 3.342118 5.054176 6.211759 10.978198 2.180362 33 H 2.956380 2.674456 4.074651 9.439586 2.166686 34 H 4.043894 3.317282 3.917931 11.073257 2.191315 35 H 2.878177 5.217219 7.114648 9.500641 2.817919 36 H 4.143351 5.474729 6.974509 11.236393 2.757912 37 H 3.363178 6.377997 8.007790 10.289328 3.513257 38 H 3.854818 1.815010 3.948591 9.835023 2.036085 39 H 5.345948 3.633078 5.014475 11.788486 2.734507 40 H 7.634162 6.313087 6.131901 15.189554 4.798659 41 H 7.679950 5.533661 6.091196 14.327565 4.785339 42 H 6.441186 3.287777 2.161190 12.846874 4.075546 43 H 3.347476 7.316648 8.638673 7.601812 5.852590 44 H 7.047045 2.113015 2.125620 11.812706 5.005040 45 H 3.971151 7.948959 9.485815 5.652571 6.934640 46 H 2.562798 5.954317 8.090342 5.650207 5.047066 47 H 5.778018 9.433923 11.099185 3.487331 8.826860 48 H 4.930413 7.833191 9.937975 3.488179 7.445220 11 12 13 14 15 11 C 0.000000 12 C 2.582746 0.000000 13 C 2.532741 2.612057 0.000000 14 C 1.552280 3.940461 3.032985 0.000000 15 C 1.519377 2.921692 3.902990 2.556651 0.000000 16 C 3.164870 3.193981 1.451494 3.812069 4.490842 17 C 3.556085 3.694660 1.358430 3.561686 4.941100 18 C 3.683071 4.433020 5.941694 4.343100 2.224013 19 C 4.454189 4.515599 2.498924 4.825026 5.840831 20 C 4.753547 4.900069 2.442046 4.635290 6.213077 21 C 4.940053 2.514676 3.748537 6.152136 5.429435 22 C 3.941518 4.595202 6.238651 4.841406 2.447077 23 C 5.013116 5.126119 2.751735 5.079076 6.483924 24 C 4.952858 5.550317 7.091070 5.397797 3.595011 25 C 5.662245 3.463350 4.382817 6.569193 6.128715 26 C 6.123048 6.563324 8.303999 6.657059 4.670668 27 C 5.295813 5.927406 7.211490 5.464394 4.193196 28 C 7.330807 7.711767 9.440042 7.747903 5.929882 29 C 6.683746 7.204931 8.523415 6.778525 5.588593 30 C 7.611325 8.031040 9.574594 7.837374 6.355409 31 C 9.022592 9.387594 10.920565 9.181814 7.798101 32 H 1.110548 2.920833 2.670817 2.157963 2.101569 33 H 2.841131 1.092801 3.541033 4.191463 2.608905 34 H 2.810326 1.085519 2.914338 4.292498 3.122051 35 H 2.162046 4.185047 3.503741 1.078636 2.802990 36 H 2.193667 4.258496 2.616844 1.101331 3.504553 37 H 2.200110 4.767647 3.971186 1.092666 2.818863 38 H 3.306497 2.435271 2.866998 3.847940 3.833817 39 H 3.742905 3.897840 2.082513 3.571455 4.977953 40 H 5.175763 5.211046 3.481238 5.615905 6.482535 41 H 5.633743 5.798567 3.413008 5.334805 7.076013 42 H 5.203292 2.919042 4.084530 6.505832 5.684331 43 H 4.985654 5.490365 7.253421 5.886414 3.513492 44 H 6.517843 4.457399 5.190604 7.289171 6.975573 45 H 6.227754 6.608700 8.461940 6.917189 4.714965 46 H 4.699937 5.452567 6.447266 4.704781 3.849697 47 H 8.250689 8.558180 10.390193 8.726757 6.803250 48 H 7.178386 7.708876 8.835432 7.113084 6.246418 16 17 18 19 20 16 C 0.000000 17 C 2.393670 0.000000 18 C 6.652697 6.856074 0.000000 19 C 1.402686 2.811504 8.025228 0.000000 20 C 2.770260 1.436230 8.217606 2.412570 0.000000 21 C 3.949854 4.417290 6.762295 4.769236 5.175204 22 C 6.663237 7.334015 1.387358 8.025971 8.615932 23 C 2.328876 2.358911 8.618014 1.357136 1.333866 24 C 7.944681 7.862666 1.468790 9.311505 9.264703 25 C 5.130195 4.528818 7.153983 5.877821 5.368235 26 C 9.060341 9.148659 2.448125 10.444534 10.546584 27 C 8.258281 7.763879 2.500762 9.576319 9.173570 28 C 10.285762 10.190507 3.717049 11.665316 11.606593 29 C 9.615773 8.995899 3.774201 10.924063 10.402861 30 C 10.573872 10.157039 4.277711 11.921486 11.576240 31 C 11.965961 11.432636 5.732983 13.303105 12.848133 32 H 2.747084 3.849242 4.305647 3.979137 4.819750 33 H 4.222343 4.547110 3.614399 5.574230 5.844667 34 H 2.979152 4.170268 4.749658 4.279029 5.198058 35 H 4.553005 3.796479 4.155126 5.572563 4.979005 36 H 3.328758 2.879563 5.408919 4.099934 3.740503 37 H 4.508260 4.540862 4.403889 5.448726 5.482407 38 H 4.188767 3.060816 4.966062 5.262723 4.426256 39 H 3.370744 1.081900 6.660988 3.893359 2.203917 40 H 2.171284 3.888877 8.675285 1.077375 3.384002 41 H 3.843352 2.198121 8.998708 3.372479 1.073321 42 H 3.895628 4.910035 7.107518 4.626606 5.521196 43 H 7.591722 8.382929 2.231631 8.942255 9.649593 44 H 6.030194 5.109420 7.862454 6.681559 5.868115 45 H 9.057844 9.430360 2.628444 10.443868 10.795388 46 H 7.587246 6.877394 2.726643 8.854694 8.271849 47 H 11.171995 11.191892 4.580646 12.560815 12.605072 48 H 10.025134 9.152144 4.651054 11.282044 10.531789 21 22 23 24 25 21 C 0.000000 22 C 6.847658 0.000000 23 C 5.248827 8.811240 0.000000 24 C 7.735970 2.536422 9.797798 0.000000 25 C 2.116889 7.613828 5.902333 7.818634 0.000000 26 C 8.634027 2.931352 11.016605 1.376895 8.801447 27 C 8.035458 3.790778 9.877252 1.387068 7.768134 28 C 9.682417 4.299504 12.164076 2.387893 9.640762 29 C 9.177467 4.946079 11.171549 2.410175 8.729960 30 C 9.964083 5.181378 12.271247 2.809516 9.638020 31 C 11.219654 6.606580 13.600788 4.264795 10.746499 32 H 5.067273 4.221174 4.778750 5.689646 6.145477 33 H 3.151546 3.857835 6.163247 4.625838 3.794473 34 H 2.646772 4.591954 5.144834 6.005409 4.144443 35 H 6.385243 4.943153 5.653506 4.968865 6.469222 36 H 6.165270 5.862817 4.185788 6.465409 6.571822 37 H 7.061614 4.768996 5.793839 5.456979 7.603511 38 H 3.639578 5.732872 5.252840 5.649150 3.045169 39 H 4.736349 7.330757 3.351880 7.502687 4.392212 40 H 5.306411 8.525109 2.146205 10.021371 6.640824 41 H 5.943050 9.496687 2.105644 9.957131 5.836097 42 H 1.089915 6.983270 5.328216 8.192331 3.175071 43 H 7.600517 1.084895 9.791136 2.932951 8.431434 44 H 3.159597 8.436841 6.532357 8.383006 1.083596 45 H 8.646383 2.539314 11.139015 2.137904 9.059108 46 H 7.567982 4.111608 9.049190 2.143730 7.191002 47 H 10.460086 4.926318 13.117203 3.374121 10.487407 48 H 9.594032 5.904933 11.403468 3.393215 8.928189 26 27 28 29 30 26 C 0.000000 27 C 2.382920 0.000000 28 C 1.368446 2.754190 0.000000 29 C 2.752021 1.398940 2.377427 0.000000 30 C 2.417020 2.428136 1.399601 1.385774 0.000000 31 C 3.756612 3.760293 2.499244 2.468388 1.455294 32 H 6.741348 6.202939 8.019538 7.600894 8.435636 33 H 5.580292 5.052957 6.697275 6.289984 7.042470 34 H 6.902078 6.578957 8.132971 7.887361 8.608622 35 H 6.299323 4.786990 7.265696 6.028851 7.184720 36 H 7.739237 6.467593 8.820806 7.757136 8.864891 37 H 6.625324 5.626059 7.724097 6.912928 7.886077 38 H 6.881823 5.430225 7.767541 6.541572 7.651518 39 H 8.828357 7.228076 9.769380 8.378087 9.601522 40 H 11.090768 10.389362 12.353873 11.757667 12.697941 41 H 11.272401 9.740617 12.269234 10.906001 12.135349 42 H 9.014801 8.643121 10.134420 9.830553 10.543178 43 H 2.801769 4.305110 4.099718 5.259298 5.207249 44 H 9.366525 8.184358 10.094449 9.028827 9.966057 45 H 1.105221 3.379179 2.152737 3.857213 3.420056 46 H 3.366655 1.083847 3.838033 2.159665 3.406818 47 H 2.132682 3.846322 1.092152 3.366658 2.148276 48 H 3.842380 2.153404 3.372472 1.090428 2.142813 31 32 33 34 35 31 C 0.000000 32 H 9.870848 0.000000 33 H 8.389770 3.361229 0.000000 34 H 10.000220 2.728812 1.774979 0.000000 35 H 8.468661 3.051541 4.262195 4.759183 0.000000 36 H 10.187450 2.515694 4.741164 4.576110 1.776896 37 H 9.227325 2.480678 4.935668 4.969742 1.764855 38 H 8.859129 4.166511 2.589425 3.491733 3.518660 39 H 10.812056 4.307647 4.559816 4.600663 3.486732 40 H 14.102823 4.518378 6.263902 4.779503 6.451904 41 H 13.352413 5.790175 6.693420 6.186490 5.540109 42 H 11.838680 5.101117 3.609890 2.616704 6.893017 43 H 6.553519 5.166109 4.716484 5.391999 6.001522 44 H 10.977250 7.082074 4.698031 5.202475 7.071543 45 H 4.650791 6.683325 5.649513 6.777122 6.724080 46 H 4.626975 5.697526 4.701423 6.201402 3.912684 47 H 2.711188 8.870693 7.526201 8.906080 8.295349 48 H 2.679013 8.164141 6.851937 8.484765 6.248496 36 37 38 39 40 36 H 0.000000 37 H 1.774013 0.000000 38 H 4.034251 4.890576 0.000000 39 H 3.030677 4.611196 2.545890 0.000000 40 H 4.926632 6.112673 6.237218 4.970728 0.000000 41 H 4.399589 6.173199 4.970958 2.564533 4.251166 42 H 6.500913 7.322232 4.527468 5.413604 4.954062 43 H 6.905388 5.734857 6.732860 8.400114 9.373623 44 H 7.262460 8.349122 3.578766 4.813457 7.477772 45 H 7.997216 6.821552 7.303411 9.229275 10.999069 46 H 5.640925 4.977048 4.639394 6.278069 9.721971 47 H 9.809728 8.656536 8.758785 10.803663 13.206805 48 H 8.015788 7.303302 6.708146 8.430524 12.171792 41 42 43 44 45 41 H 0.000000 42 H 6.370035 0.000000 43 H 10.548618 7.662805 0.000000 44 H 6.163192 4.181375 9.252871 0.000000 45 H 11.594102 8.898822 2.033543 9.711735 0.000000 46 H 8.783183 8.238411 4.834000 7.579252 4.271545 47 H 13.294231 10.857688 4.502396 10.948180 2.472992 48 H 10.936076 10.329818 6.296756 9.113531 4.947542 46 47 48 46 H 0.000000 47 H 4.930164 0.000000 48 H 2.479627 4.274862 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2726132 0.0619320 0.0585977 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 3075.2275857902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.12D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.69D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.009036 -0.013425 0.005845 Rot= 0.999999 -0.001472 -0.000024 -0.000587 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3158 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1664. Error on total polarization charges = 0.02165 SCF Done: E(RB3LYP) = -1795.78504355 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.015310424 -0.006631093 0.043984592 2 9 0.008975096 -0.001471484 0.016063900 3 9 0.045713711 0.009137813 0.007090175 4 8 -0.018636590 -0.013923020 0.013430183 5 7 0.050188786 -0.041013445 -0.044374467 6 7 -0.021436320 -0.000080891 -0.015215920 7 7 -0.014269726 0.003216202 0.027961920 8 7 -0.019949301 0.014130278 0.018040680 9 7 0.097379222 0.031848597 -0.036118259 10 6 -0.002379552 0.019598047 -0.027229916 11 6 0.000526071 -0.009336235 0.005762084 12 6 -0.002966801 -0.005109770 0.008440021 13 6 0.005264408 -0.005847139 0.054237474 14 6 -0.004400836 0.000702877 0.005977515 15 6 0.005665463 0.005971265 -0.041935310 16 6 -0.008377839 0.007864188 -0.038309719 17 6 -0.024086331 0.000158303 -0.022737842 18 6 0.005120387 -0.003380969 0.016825529 19 6 0.031904403 0.002071530 0.021963533 20 6 0.043792417 0.015841394 -0.018404659 21 6 -0.027677762 0.030170952 0.011805577 22 6 -0.007215784 -0.000956507 -0.009256660 23 6 -0.079337102 -0.017726737 -0.006247422 24 6 -0.016759511 -0.003165798 0.000464277 25 6 0.004490974 0.001427293 -0.015147934 26 6 0.005510442 -0.003950808 0.026749904 27 6 0.006806863 0.003335984 -0.011484608 28 6 0.030609836 0.004886882 0.011640155 29 6 -0.012319497 0.001129453 -0.019919507 30 6 0.008489858 0.001454541 -0.002293446 31 6 -0.111803351 -0.036111549 0.045557703 32 1 0.002473792 0.008783945 -0.008186156 33 1 -0.001849924 -0.003165737 -0.000065825 34 1 -0.000056903 -0.000952534 0.002773643 35 1 0.003371041 0.001514015 -0.006352218 36 1 0.006617559 0.000848364 0.002655703 37 1 0.000250761 0.001512887 0.002339026 38 1 0.000350631 -0.012816506 0.005857558 39 1 -0.003598354 0.000043028 -0.003855713 40 1 -0.001271271 -0.000703401 0.001730241 41 1 -0.001232632 0.000918270 -0.005151363 42 1 0.004623664 0.000165927 -0.006977795 43 1 -0.008467018 -0.001612809 -0.000882650 44 1 0.000925025 -0.002167435 0.001035484 45 1 0.007788964 0.004608969 -0.014172910 46 1 0.001754594 0.000537508 0.000495038 47 1 -0.004488278 -0.000624317 -0.002565649 48 1 -0.001323711 -0.001130329 0.004004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.111803351 RMS 0.021744279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108615932 RMS 0.011223726 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 -- 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 18 17 ITU= 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00076 0.00000 0.00285 0.00337 0.00537 Eigenvalues --- 0.00741 0.00897 0.01181 0.01308 0.01533 Eigenvalues --- 0.01715 0.01756 0.01769 0.01809 0.02035 Eigenvalues --- 0.02051 0.02066 0.02114 0.02126 0.02128 Eigenvalues --- 0.02155 0.02158 0.02164 0.02183 0.02198 Eigenvalues --- 0.02207 0.02230 0.02249 0.02283 0.02285 Eigenvalues --- 0.02307 0.02389 0.02475 0.02510 0.03040 Eigenvalues --- 0.03500 0.03808 0.04677 0.04817 0.05365 Eigenvalues --- 0.05494 0.05630 0.05668 0.06089 0.07296 Eigenvalues --- 0.07903 0.08799 0.09808 0.13530 0.15271 Eigenvalues --- 0.15766 0.15952 0.15987 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16011 0.16020 0.16042 Eigenvalues --- 0.16116 0.16177 0.16610 0.17559 0.18217 Eigenvalues --- 0.18631 0.19734 0.20030 0.20748 0.22158 Eigenvalues --- 0.22519 0.22950 0.23347 0.23895 0.24168 Eigenvalues --- 0.24175 0.24519 0.24697 0.24958 0.25029 Eigenvalues --- 0.25038 0.25543 0.25917 0.26420 0.27199 Eigenvalues --- 0.27659 0.28523 0.28883 0.29962 0.31227 Eigenvalues --- 0.31885 0.32888 0.33773 0.34406 0.34585 Eigenvalues --- 0.34736 0.34853 0.34968 0.35146 0.35351 Eigenvalues --- 0.35598 0.35631 0.35697 0.35735 0.35789 Eigenvalues --- 0.35823 0.35931 0.36141 0.36246 0.36560 Eigenvalues --- 0.37609 0.39810 0.41074 0.41361 0.42152 Eigenvalues --- 0.42769 0.43523 0.44514 0.44954 0.45578 Eigenvalues --- 0.46212 0.46496 0.47348 0.47481 0.47611 Eigenvalues --- 0.47914 0.48535 0.49745 0.50330 0.51629 Eigenvalues --- 0.52424 0.54235 0.55084 0.61679 0.63104 Eigenvalues --- 0.71190 1.40594 9.84711 RFO step: Lambda=-7.64825113D-04 EMin=-7.55726464D-04 I= 1 Eig= -7.56D-04 Dot1= -5.00D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.00D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.73D-05. Quartic linear search produced a step of -0.99942. Iteration 1 RMS(Cart)= 0.16481874 RMS(Int)= 0.00622270 Iteration 2 RMS(Cart)= 0.01218052 RMS(Int)= 0.00020011 Iteration 3 RMS(Cart)= 0.00014186 RMS(Int)= 0.00016593 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15418 0.03783 0.17659 -0.01131 0.16534 3.31952 R2 3.29834 -0.01184 -0.04558 0.00722 -0.03841 3.25993 R3 2.51203 0.01813 0.06733 -0.00292 0.06441 2.57645 R4 2.79157 -0.04713 -0.22699 -0.00370 -0.23068 2.56088 R5 2.81248 -0.03442 -0.13111 0.00794 -0.12316 2.68931 R6 1.87417 -0.01287 -0.03242 0.00032 -0.03210 1.84207 R7 2.65194 -0.02007 -0.07967 0.00203 -0.07752 2.57442 R8 2.75845 0.00724 0.00059 -0.00035 0.00024 2.75869 R9 2.43834 0.04787 0.10347 0.00512 0.10857 2.54691 R10 2.49047 -0.00749 -0.03884 -0.00181 -0.04057 2.44990 R11 2.54698 0.02031 0.06716 -0.00316 0.06400 2.61097 R12 2.50679 0.00823 -0.00525 0.00543 0.00025 2.50704 R13 2.52648 0.00330 -0.01992 -0.00152 -0.02155 2.50493 R14 2.51536 0.01417 0.05129 -0.00701 0.04422 2.55958 R15 2.10684 0.10862 0.07957 0.00215 0.08172 2.18856 R16 2.94052 0.00356 0.03061 0.00855 0.03916 2.97968 R17 2.93343 -0.00035 0.00283 -0.00017 0.00266 2.93609 R18 2.98928 -0.02027 -0.07190 0.00426 -0.06764 2.92164 R19 2.93338 -0.00633 -0.02489 0.00404 -0.02085 2.91254 R20 2.87121 -0.00157 -0.01337 0.00733 -0.00604 2.86517 R21 2.09863 -0.01112 -0.03648 -0.00115 -0.03763 2.06100 R22 2.06509 -0.00247 -0.00486 -0.00170 -0.00655 2.05854 R23 2.05133 0.00276 0.00396 0.00091 0.00487 2.05621 R24 2.74293 -0.02807 -0.10569 0.00299 -0.10269 2.64024 R25 2.56706 0.02691 0.07706 -0.00253 0.07464 2.64170 R26 2.03833 0.00703 0.01996 -0.00104 0.01892 2.05725 R27 2.08121 -0.00718 -0.01868 -0.00227 -0.02095 2.06027 R28 2.06484 -0.00078 -0.00133 -0.00222 -0.00354 2.06130 R29 2.65069 -0.01586 -0.03292 -0.00569 -0.03870 2.61199 R30 2.71408 -0.02422 -0.08163 -0.00002 -0.08155 2.63253 R31 2.04449 0.00050 -0.00126 0.00038 -0.00088 2.04362 R32 2.62173 -0.00214 -0.02740 0.00163 -0.02585 2.59588 R33 2.77561 0.01016 0.00971 0.00852 0.01822 2.79383 R34 2.56462 0.02576 0.05159 0.00817 0.05965 2.62427 R35 2.03594 0.00225 0.00822 0.00029 0.00850 2.04445 R36 2.52064 0.03144 0.09437 -0.00354 0.09081 2.61145 R37 2.02828 0.00530 0.01680 0.00108 0.01788 2.04616 R38 2.05964 -0.00799 -0.02073 -0.00124 -0.02197 2.03767 R39 2.05015 -0.00613 -0.01286 -0.00058 -0.01345 2.03671 R40 2.60195 0.03073 0.05452 0.00404 0.05857 2.66052 R41 2.62118 0.01303 0.03315 0.00854 0.04168 2.66286 R42 2.04770 -0.00228 -0.00811 0.00001 -0.00810 2.03960 R43 2.58599 0.01265 0.03238 -0.00562 0.02678 2.61277 R44 2.08856 -0.01573 -0.04270 -0.00008 -0.04278 2.04579 R45 2.64361 -0.00650 -0.02204 -0.00439 -0.02645 2.61717 R46 2.04817 -0.00171 -0.00454 -0.00349 -0.00802 2.04015 R47 2.64486 0.00461 0.00910 0.00504 0.01415 2.65902 R48 2.06387 -0.00514 -0.01786 0.00202 -0.01584 2.04803 R49 2.61873 0.01341 0.03207 -0.00002 0.03205 2.65078 R50 2.06061 -0.00428 -0.01435 0.00305 -0.01130 2.04931 R51 2.75011 -0.01739 -0.05152 -0.00281 -0.05433 2.69578 A1 1.59754 -0.00593 -0.03851 0.00211 -0.03643 1.56110 A2 1.89736 -0.01055 -0.00830 -0.00487 -0.01317 1.88419 A3 2.02029 0.02663 0.08538 0.01095 0.09627 2.11656 A4 1.95636 -0.02165 -0.05051 -0.00738 -0.05786 1.89851 A5 2.30646 -0.00497 -0.03480 -0.00351 -0.03838 2.26808 A6 1.97366 -0.00686 -0.00796 0.00068 -0.00725 1.96642 A7 1.74135 0.01777 0.05686 0.00488 0.06197 1.80332 A8 1.83284 -0.01494 -0.03405 0.00505 -0.02930 1.80354 A9 1.88034 -0.00572 -0.00900 -0.00489 -0.01410 1.86624 A10 1.83352 0.01211 0.06902 -0.00120 0.06779 1.90130 A11 1.93822 -0.00545 -0.01326 0.00199 -0.01118 1.92704 A12 1.96146 -0.00527 -0.03938 0.00944 -0.02994 1.93151 A13 1.87854 0.01056 0.03009 -0.00225 0.02801 1.90655 A14 1.97046 -0.00677 -0.03714 -0.00309 -0.04021 1.93025 A15 1.92922 0.00541 0.02036 0.00361 0.02407 1.95329 A16 1.96489 0.00392 0.01791 0.00761 0.02564 1.99053 A17 1.89451 -0.00538 -0.04081 -0.00121 -0.04197 1.85254 A18 1.96654 -0.00870 -0.04371 0.00048 -0.04343 1.92312 A19 1.86929 0.00202 0.01785 -0.00021 0.01756 1.88685 A20 1.83300 0.00244 0.02893 -0.01158 0.01736 1.85036 A21 1.98625 0.00381 -0.02512 0.00109 -0.02408 1.96217 A22 1.86281 0.00209 0.02317 0.01418 0.03737 1.90018 A23 1.86983 -0.00263 0.00197 -0.01398 -0.01200 1.85783 A24 1.89808 -0.00193 -0.00013 -0.00939 -0.00946 1.88862 A25 1.93926 -0.00133 0.00515 0.00434 0.00932 1.94858 A26 1.90489 0.00003 -0.00395 0.00446 0.00060 1.90549 A27 2.09434 0.00233 0.05731 -0.01473 0.04251 2.13685 A28 2.15045 -0.00948 -0.04134 0.00597 -0.03542 2.11503 A29 2.03839 0.00715 -0.01600 0.00880 -0.00709 2.03130 A30 1.90595 0.00379 0.02846 -0.00521 0.02327 1.92922 A31 1.92617 0.00010 0.00633 -0.00034 0.00601 1.93218 A32 1.94406 -0.00453 -0.02994 -0.00289 -0.03286 1.91120 A33 1.90574 -0.00130 -0.00668 0.00129 -0.00532 1.90041 A34 1.89789 0.00034 -0.00306 0.00651 0.00342 1.90131 A35 1.88344 0.00158 0.00446 0.00092 0.00535 1.88880 A36 1.98056 0.00162 -0.00368 0.00138 -0.00221 1.97835 A37 2.11732 -0.00184 -0.01732 0.00763 -0.00971 2.10761 A38 2.18432 0.00024 0.02133 -0.00959 0.01169 2.19602 A39 2.10720 -0.00600 -0.02202 0.00015 -0.02183 2.08536 A40 2.04308 0.00268 -0.01076 0.00622 -0.00450 2.03858 A41 2.13291 0.00332 0.03279 -0.00637 0.02633 2.15924 A42 2.12560 0.00146 0.01049 -0.00213 0.00856 2.13416 A43 2.03692 0.00464 0.02801 -0.00756 0.02035 2.05727 A44 2.12066 -0.00610 -0.03852 0.00970 -0.02892 2.09173 A45 2.00378 0.00161 -0.00800 0.00147 -0.00668 1.99710 A46 2.09360 -0.00560 -0.01105 0.00255 -0.00845 2.08515 A47 2.18578 0.00399 0.01907 -0.00417 0.01495 2.20073 A48 2.00866 0.00312 0.03408 -0.00250 0.03137 2.04003 A49 2.12329 -0.00172 -0.01077 0.00330 -0.00736 2.11593 A50 2.15123 -0.00139 -0.02332 -0.00079 -0.02401 2.12722 A51 2.03708 -0.00550 0.02684 -0.00610 0.02083 2.05791 A52 2.12288 0.00185 -0.00448 0.00487 0.00035 2.12323 A53 2.12321 0.00365 -0.02234 0.00120 -0.02117 2.10204 A54 1.89060 0.01495 0.03518 0.00152 0.03642 1.92701 A55 2.20084 -0.01003 -0.05380 0.00629 -0.04754 2.15330 A56 2.19166 -0.00492 0.01870 -0.00834 0.01026 2.20192 A57 1.86870 0.00960 0.05863 -0.00571 0.05287 1.92157 A58 2.16944 -0.01108 -0.06828 0.00987 -0.05819 2.11124 A59 2.24465 0.00150 0.01005 -0.00476 0.00549 2.25014 A60 2.00608 0.00680 0.05958 -0.00532 0.05432 2.06040 A61 2.05338 0.00274 0.02861 -0.00296 0.02571 2.07908 A62 2.22372 -0.00954 -0.08819 0.00829 -0.08002 2.14370 A63 2.07107 0.01637 0.05105 -0.00637 0.04469 2.11576 A64 2.13315 -0.01195 -0.03911 0.00261 -0.03649 2.09666 A65 2.07895 -0.00441 -0.01193 0.00377 -0.00818 2.07077 A66 2.00335 0.00391 -0.00723 -0.00486 -0.01206 1.99129 A67 2.13239 -0.00315 -0.00495 0.00163 -0.00327 2.12911 A68 2.14726 -0.00072 0.01236 0.00312 0.01552 2.16278 A69 2.10958 -0.00023 0.00305 -0.00177 0.00130 2.11088 A70 2.06860 0.00632 0.03370 0.00248 0.03618 2.10478 A71 2.10500 -0.00609 -0.03675 -0.00075 -0.03750 2.06749 A72 2.09069 0.00460 0.02177 -0.00481 0.01694 2.10763 A73 2.09191 -0.00147 -0.01297 0.00001 -0.01294 2.07898 A74 2.10056 -0.00313 -0.00878 0.00474 -0.00401 2.09655 A75 2.12333 -0.00879 -0.03029 -0.00154 -0.03179 2.09154 A76 2.08990 0.00346 0.00658 0.00127 0.00783 2.09773 A77 2.06995 0.00533 0.02372 0.00026 0.02396 2.09392 A78 2.11834 -0.00307 -0.02536 0.00119 -0.02419 2.09414 A79 2.08144 0.00062 0.01574 -0.00349 0.01226 2.09370 A80 2.08341 0.00244 0.00962 0.00230 0.01193 2.09534 A81 2.04547 0.01190 0.04278 0.00311 0.04590 2.09137 A82 2.13241 -0.00902 -0.03544 -0.00452 -0.03996 2.09245 A83 2.10530 -0.00287 -0.00735 0.00141 -0.00594 2.09936 A84 3.11046 0.00336 0.03086 0.09052 0.12138 3.23184 A85 3.11094 0.00199 0.03062 -0.23795 -0.20732 2.90362 D1 0.02991 -0.00080 -0.02070 0.00265 -0.01800 0.01191 D2 3.12615 -0.00045 -0.01184 -0.01094 -0.02253 3.10362 D3 -0.02330 0.00089 0.01836 0.00540 0.02392 0.00061 D4 -3.13667 0.00008 -0.00867 0.02630 0.01695 -3.11972 D5 -2.83360 0.00362 0.06010 -0.11188 -0.05163 -2.88523 D6 -0.73918 0.00102 0.04603 -0.10397 -0.05804 -0.79722 D7 1.39643 -0.00265 0.03661 -0.10733 -0.07076 1.32567 D8 -3.13122 -0.00087 -0.00947 0.04273 0.03275 -3.09847 D9 0.02161 -0.00185 -0.02486 0.03836 0.01272 0.03433 D10 -1.00400 -0.00210 -0.00197 0.01479 0.01281 -0.99118 D11 1.08982 -0.00079 -0.00182 0.01341 0.01147 1.10129 D12 3.12849 -0.00100 0.00634 0.01873 0.02481 -3.12988 D13 2.12356 -0.00093 0.01720 0.02025 0.03771 2.16127 D14 -2.06580 0.00039 0.01736 0.01887 0.03637 -2.02944 D15 -0.02714 0.00017 0.02551 0.02419 0.04971 0.02257 D16 -0.01558 0.00101 0.01519 -0.04676 -0.03160 -0.04719 D17 3.13995 0.00077 0.00591 -0.00647 -0.00117 3.13877 D18 3.13965 -0.00043 -0.00314 -0.05218 -0.05505 3.08460 D19 0.01200 -0.00066 -0.01241 -0.01190 -0.02462 -0.01262 D20 -0.02784 0.00071 0.01706 -0.01043 0.00682 -0.02103 D21 -3.12205 0.00041 0.00880 0.00323 0.01230 -3.10975 D22 0.00873 0.00016 -0.00175 0.01504 0.01319 0.02192 D23 -3.14037 0.00010 0.00458 -0.00434 0.00029 -3.14008 D24 -0.02051 0.00162 0.02646 -0.01639 0.00921 -0.01129 D25 3.14150 -0.00014 0.00289 -0.01037 -0.00817 3.13333 D26 0.00228 0.00028 0.00148 0.03379 0.03553 0.03781 D27 3.13003 0.00046 0.01046 -0.00608 0.00348 3.13351 D28 0.01278 -0.00160 -0.01900 -0.00940 -0.02886 -0.01608 D29 3.13376 0.00015 0.00484 -0.01551 -0.01135 3.12241 D30 -0.95429 0.00658 0.03435 -0.00204 0.03218 -0.92211 D31 1.26202 0.00237 0.00626 0.00745 0.01381 1.27584 D32 -2.99962 0.00425 0.02594 -0.00312 0.02283 -2.97679 D33 -2.96582 -0.00174 -0.02186 -0.00280 -0.02474 -2.99056 D34 -0.74950 -0.00596 -0.04995 0.00670 -0.04311 -0.79261 D35 1.27204 -0.00408 -0.03027 -0.00388 -0.03409 1.23795 D36 1.13708 0.00280 0.03012 -0.00361 0.02635 1.16344 D37 -2.92979 -0.00142 0.00204 0.00588 0.00799 -2.92180 D38 -0.90825 0.00046 0.02171 -0.00469 0.01700 -0.89124 D39 1.15320 0.00268 -0.01318 0.07502 0.06177 1.21496 D40 -0.92059 -0.00103 -0.02641 0.06293 0.03639 -0.88420 D41 -3.01763 0.00099 -0.02461 0.06078 0.03604 -2.98159 D42 -3.09029 0.00040 -0.00440 0.07327 0.06908 -3.02121 D43 1.11911 -0.00331 -0.01763 0.06118 0.04370 1.16281 D44 -0.97793 -0.00129 -0.01583 0.05903 0.04335 -0.93458 D45 -0.96140 0.00528 -0.01969 0.07512 0.05542 -0.90598 D46 -3.03519 0.00156 -0.03292 0.06303 0.03004 -3.00515 D47 1.15096 0.00358 -0.03112 0.06089 0.02970 1.18065 D48 -3.06783 -0.00350 -0.03632 0.05402 0.01768 -3.05015 D49 0.07780 -0.00364 -0.03071 0.04296 0.01220 0.09000 D50 1.16110 0.00012 -0.03587 0.06017 0.02438 1.18548 D51 -1.97645 -0.00002 -0.03026 0.04912 0.01890 -1.95756 D52 -1.01378 0.00372 0.01749 0.05183 0.06931 -0.94447 D53 2.13185 0.00358 0.02310 0.04077 0.06382 2.19568 D54 1.14097 0.00183 -0.01271 0.06071 0.04790 1.18886 D55 -0.95405 0.00098 -0.02692 0.06262 0.03565 -0.91840 D56 -3.04577 0.00188 -0.01729 0.06358 0.04622 -2.99955 D57 -1.07443 -0.00096 -0.01832 0.04725 0.02894 -1.04549 D58 3.11374 -0.00180 -0.03253 0.04916 0.01670 3.13043 D59 1.02202 -0.00090 -0.02290 0.05012 0.02727 1.04929 D60 -3.08140 -0.00048 -0.03999 0.06111 0.02112 -3.06027 D61 1.10677 -0.00132 -0.05420 0.06302 0.00888 1.11565 D62 -0.98495 -0.00042 -0.04457 0.06399 0.01945 -0.96550 D63 1.92781 -0.00252 -0.00355 -0.02675 -0.03026 1.89756 D64 -1.26466 -0.00210 0.00569 -0.04163 -0.03587 -1.30053 D65 -2.15910 0.00092 0.00260 -0.01526 -0.01282 -2.17192 D66 0.93161 0.00134 0.01184 -0.03013 -0.01843 0.91318 D67 -0.13034 0.00040 0.01819 -0.02219 -0.00392 -0.13427 D68 2.96037 0.00082 0.02743 -0.03707 -0.00953 2.95083 D69 0.00396 0.00017 0.00250 -0.00100 0.00125 0.00521 D70 -3.13968 0.00015 0.00386 -0.00199 0.00159 -3.13808 D71 -3.14142 0.00026 -0.00292 0.00936 0.00641 -3.13501 D72 -0.00187 0.00024 -0.00156 0.00837 0.00676 0.00489 D73 3.13502 -0.00009 0.00070 0.00084 0.00124 3.13627 D74 -0.00120 0.00005 0.00448 -0.00204 0.00213 0.00093 D75 -0.00265 -0.00021 0.00575 -0.00984 -0.00404 -0.00669 D76 -3.13887 -0.00008 0.00953 -0.01272 -0.00315 3.14116 D77 -3.14042 -0.00018 -0.00015 -0.00493 -0.00525 3.13752 D78 0.00114 -0.00012 0.00030 -0.00290 -0.00272 -0.00158 D79 0.00315 -0.00015 -0.00146 -0.00396 -0.00556 -0.00241 D80 -3.13848 -0.00009 -0.00101 -0.00194 -0.00303 -3.14152 D81 0.00565 0.00000 -0.00678 0.00716 0.00036 0.00602 D82 3.14129 0.00014 0.00153 0.00217 0.00368 -3.13822 D83 -3.14157 -0.00010 -0.01039 0.01013 -0.00039 3.14123 D84 -0.00593 0.00003 -0.00209 0.00514 0.00293 -0.00301 D85 0.01285 -0.00056 -0.01270 -0.01243 -0.02522 -0.01237 D86 3.12460 0.00004 0.01581 -0.03421 -0.01881 3.10580 D87 -3.12077 -0.00045 -0.01939 0.00810 -0.01119 -3.13197 D88 -0.00902 0.00015 0.00913 -0.01368 -0.00478 -0.01380 D89 3.09450 0.00001 0.08580 -0.18046 -0.09457 2.99992 D90 -0.04146 -0.00013 0.08097 -0.18244 -0.10141 -0.14287 D91 -0.05544 -0.00007 0.09281 -0.20198 -0.10923 -0.16467 D92 3.09179 -0.00021 0.08798 -0.20395 -0.11607 2.97572 D93 -3.13676 -0.00009 -0.00454 -0.00032 -0.00491 3.14151 D94 0.00019 -0.00005 0.00035 0.00108 0.00137 0.00156 D95 0.00487 -0.00016 -0.00499 -0.00238 -0.00746 -0.00259 D96 -3.14136 -0.00012 -0.00009 -0.00098 -0.00118 3.14064 D97 3.13239 0.00018 0.00866 -0.00108 0.00754 3.13993 D98 -0.00445 0.00013 0.00365 -0.00251 0.00113 -0.00332 D99 -0.00324 0.00005 0.00038 0.00390 0.00419 0.00095 D100 -3.14009 0.00000 -0.00463 0.00247 -0.00222 3.14088 D101 3.14104 -0.00004 0.00228 -0.01013 -0.00781 3.13323 D102 -0.00466 -0.00004 0.00949 -0.02140 -0.01208 -0.01674 D103 -0.00601 0.00006 0.00695 -0.00821 -0.00117 -0.00718 D104 3.13148 0.00006 0.01416 -0.01949 -0.00544 3.12603 D105 -3.14047 0.00012 -0.00243 0.00923 0.00671 -3.13376 D106 -0.00653 0.00022 0.00550 0.00030 0.00572 -0.00081 D107 0.00678 -0.00008 -0.00732 0.00727 -0.00012 0.00667 D108 3.14073 0.00003 0.00061 -0.00165 -0.00111 3.13962 D109 0.00229 0.00002 -0.00291 0.00147 -0.00134 0.00095 D110 3.14036 0.00002 0.00190 -0.00210 -0.00009 3.14027 D111 -3.13512 -0.00000 -0.01015 0.01297 0.00267 -3.13244 D112 0.00296 -0.00001 -0.00534 0.00940 0.00392 0.00688 D113 -0.00394 0.00003 0.00376 0.00036 0.00402 0.00008 D114 3.13800 0.00006 0.00418 -0.00423 -0.00014 3.13786 D115 -3.13784 -0.00008 -0.00421 0.00935 0.00506 -3.13279 D116 0.00410 -0.00006 -0.00380 0.00475 0.00089 0.00499 D117 0.00066 -0.00005 -0.00077 0.00604 0.00526 0.00592 D118 3.14028 -0.00007 0.00080 0.00815 0.00888 -3.13402 D119 -3.13745 -0.00004 -0.00554 0.00957 0.00405 -3.13340 D120 0.00217 -0.00007 -0.00396 0.01168 0.00767 0.00984 D121 0.00019 0.00001 0.00031 -0.00688 -0.00662 -0.00643 D122 -3.13946 0.00004 -0.00123 -0.00895 -0.01022 3.13351 D123 3.14143 -0.00001 -0.00010 -0.00227 -0.00246 3.13897 D124 0.00178 0.00002 -0.00164 -0.00434 -0.00605 -0.00427 Item Value Threshold Converged? Maximum Force 0.108616 0.000450 NO RMS Force 0.011224 0.000300 NO Maximum Displacement 0.922818 0.001800 NO RMS Displacement 0.169663 0.001200 NO Predicted change in Energy=-1.660012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758877 -1.696172 2.519467 2 9 0 -3.564418 -1.027454 1.744865 3 9 0 -7.033816 -1.176352 -1.408874 4 8 0 -0.903308 0.374204 -1.313761 5 7 0 -2.237996 2.068103 0.768076 6 7 0 1.590402 -1.003999 0.195416 7 7 0 -2.042867 2.837514 -0.339111 8 7 0 -3.607403 3.770732 0.981131 9 7 0 8.701874 0.903685 -1.675364 10 6 0 -1.575582 -0.155435 -0.176742 11 6 0 -0.863112 -1.514469 0.186080 12 6 0 -1.456317 0.856470 0.996223 13 6 0 -3.060294 -0.431270 -0.508201 14 6 0 -0.776026 -2.460272 -1.027723 15 6 0 0.505185 -1.345581 0.816991 16 6 0 -3.977657 -0.853515 0.457298 17 6 0 -3.555149 -0.266102 -1.805134 18 6 0 2.692625 -0.970098 1.027858 19 6 0 -5.308965 -1.111472 0.189777 20 6 0 -4.886819 -0.514010 -2.130480 21 6 0 -3.202787 2.630494 1.522642 22 6 0 2.433115 -1.326741 2.328802 23 6 0 -5.732881 -0.930054 -1.120139 24 6 0 4.011296 -0.596049 0.473820 25 6 0 -2.881084 3.850006 -0.159385 26 6 0 5.122100 -0.384909 1.312677 27 6 0 4.177046 -0.445323 -0.917379 28 6 0 6.355095 -0.044856 0.787593 29 6 0 5.408683 -0.104323 -1.451103 30 6 0 6.508885 0.095000 -0.604058 31 6 0 7.782737 0.436742 -1.147695 32 1 0 -1.486850 -1.991145 0.943193 33 1 0 -0.407324 1.129206 1.105198 34 1 0 -1.813946 0.430710 1.931522 35 1 0 -0.094725 -2.059301 -1.776196 36 1 0 -1.757987 -2.596674 -1.481355 37 1 0 -0.411504 -3.435965 -0.703728 38 1 0 -1.165773 1.308031 -1.410092 39 1 0 -2.865657 0.060502 -2.571575 40 1 0 -5.984949 -1.436998 0.969220 41 1 0 -5.258649 -0.385667 -3.139286 42 1 0 -3.546255 2.211780 2.455069 43 1 0 3.117198 -1.409811 3.157499 44 1 0 -2.965231 4.656067 -0.872193 45 1 0 5.026859 -0.478148 2.387026 46 1 0 3.330743 -0.607219 -1.567838 47 1 0 7.201729 0.116058 1.444768 48 1 0 5.522481 0.004898 -2.524019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442756 0.000000 3 F 8.742320 4.690945 0.000000 4 O 4.662934 4.289679 6.324271 0.000000 5 N 5.120389 3.506563 6.185910 2.997454 0.000000 6 N 2.563542 5.382705 8.773859 3.224228 4.941901 7 N 6.047772 4.647155 6.493465 2.883823 1.362326 8 N 7.163653 4.858778 6.475035 4.910709 2.195362 9 N 9.351313 12.879798 15.874808 9.626559 11.269740 10 C 3.884986 2.899735 5.687947 1.423124 2.505113 11 C 2.847553 3.156588 6.382460 2.412100 3.881217 12 C 3.707201 2.924676 6.405104 2.423721 1.459838 13 C 5.035158 2.384508 4.141888 2.439325 2.924367 14 C 3.939839 4.185133 6.399505 2.851714 5.086101 15 C 1.756615 4.186147 7.862547 3.079224 4.379575 16 C 5.234250 1.363396 3.595404 3.754407 3.414507 17 C 6.273603 3.630735 3.617555 2.771949 3.715483 18 C 2.547835 6.298253 10.029151 4.496783 5.797342 19 C 6.525952 2.338547 2.352659 4.886479 4.458136 20 C 7.409009 4.126823 2.359875 4.162249 4.699489 21 C 5.950502 3.682491 6.145132 4.292276 1.347767 22 C 1.725081 6.033321 10.179176 5.224289 5.981647 23 C 7.481751 3.594435 1.355162 5.006331 4.976798 24 C 3.996644 7.693706 11.219438 5.318850 6.799849 25 C 7.154415 5.280409 6.638575 4.162377 2.109247 26 C 4.713116 8.720966 12.481967 6.616643 7.777201 27 C 5.006037 8.207112 11.245417 5.161273 7.093013 28 C 6.086369 10.013921 13.614980 7.568072 8.849078 29 C 6.318236 9.569897 12.488668 6.331594 8.253235 30 C 6.784342 10.404268 13.626035 7.451325 9.071043 31 C 8.205608 11.801216 14.906392 8.687857 10.331825 32 H 2.759518 2.426452 6.079880 3.321030 4.131874 33 H 3.367929 3.876545 7.452956 2.582129 2.084836 34 H 3.389502 2.285877 6.402182 3.371100 2.052920 35 H 4.394681 5.049886 7.004677 2.605686 5.301169 36 H 4.811661 4.016732 5.464150 3.095914 5.201009 37 H 3.845212 4.662338 7.032645 3.889909 5.983063 38 H 5.307631 4.600189 6.372290 0.974782 2.543971 39 H 6.491677 4.505948 4.500582 2.351876 3.946858 40 H 6.924567 2.574553 2.612162 5.857946 5.134769 41 H 8.363584 5.209341 2.602062 4.783194 5.514781 42 H 5.814671 3.316226 6.210682 4.956403 2.139657 43 H 2.459830 6.840010 11.133255 6.272108 6.817869 44 H 8.106989 6.285732 7.131515 4.772930 3.149113 45 H 4.440359 8.632737 12.663184 7.041960 7.866544 46 H 4.950391 7.661191 10.381390 4.353726 6.604899 47 H 6.778605 10.830863 14.576156 8.565497 9.663167 48 H 7.142990 10.092614 12.660944 6.549189 8.678693 6 7 8 9 10 6 N 0.000000 7 N 5.314470 0.000000 8 N 7.101590 2.249824 0.000000 9 N 7.596849 10.998852 12.914923 0.000000 10 C 3.298791 3.033556 4.569874 10.440005 0.000000 11 C 2.506073 4.539538 6.008044 10.039991 1.576778 12 C 3.658570 2.460019 3.622198 10.503735 1.553713 13 C 4.738362 3.427637 4.491576 11.895082 1.546066 14 C 3.035916 5.490502 7.132853 10.078008 2.583744 15 C 1.296430 5.032636 6.566352 8.857582 2.594908 16 C 5.576246 4.242803 4.668528 12.977154 2.580560 17 C 5.569865 3.750821 4.905307 12.313402 2.565656 18 C 1.381667 6.228274 7.884669 6.850514 4.509139 19 C 6.900207 5.151855 5.230438 14.277368 3.871239 20 C 6.899586 4.746555 5.447756 13.670025 3.861342 21 C 6.160010 2.203269 1.325554 12.447091 3.646519 22 C 2.316390 6.670322 8.017999 7.765661 4.870253 23 C 7.440876 5.331114 5.570492 14.561354 4.332801 24 C 2.470760 7.007361 8.796062 5.373055 5.641859 25 C 6.609193 1.326668 1.354474 12.047569 4.212860 26 C 3.755586 8.028023 9.673856 4.837732 6.865127 27 C 2.870742 7.056821 9.054121 4.782095 5.807349 28 C 4.896215 8.950043 10.669936 3.531750 7.989856 29 C 4.254376 8.088049 10.110471 3.451301 7.099758 30 C 5.102787 8.984656 10.879481 2.571161 8.099625 31 C 6.498052 10.146921 12.057473 1.158138 9.427171 32 H 3.317093 5.026869 6.139822 10.910865 2.152199 33 H 3.060911 2.771163 4.151332 9.526798 2.158355 34 H 4.081917 3.316758 3.908386 11.127256 2.201173 35 H 2.800102 5.462533 7.343776 9.282760 2.894114 36 H 4.069384 5.560241 7.073050 11.031721 2.773975 37 H 3.275751 6.492367 8.061575 10.140528 3.520606 38 H 3.939498 2.062914 4.212410 9.879491 1.957249 39 H 5.352183 3.656867 5.190156 11.632795 2.728763 40 H 7.627071 5.960134 5.724799 15.105476 4.732669 41 H 7.642780 5.345198 6.081127 14.096160 4.732300 42 H 6.467806 3.234062 2.146291 12.991854 4.051381 43 H 3.357041 7.542700 8.763268 7.739344 5.891758 44 H 7.343700 2.107621 2.151978 12.281971 5.056216 45 H 4.109611 8.270820 9.725225 5.649621 7.090083 46 H 2.509041 6.500126 8.590784 5.580631 5.119695 47 H 5.856824 9.800566 11.419673 3.550496 8.929960 48 H 4.886148 8.368514 10.479616 3.411243 7.477828 11 12 13 14 15 11 C 0.000000 12 C 2.574797 0.000000 13 C 2.546165 2.548393 0.000000 14 C 1.541248 3.944608 3.099134 0.000000 15 C 1.516182 2.954428 3.912127 2.507390 0.000000 16 C 3.195436 3.093809 1.397152 3.877808 4.524089 17 C 3.573572 3.675985 1.397926 3.625227 4.952487 18 C 3.694347 4.533329 5.978787 4.298555 2.229428 19 C 4.464082 4.400688 2.450790 4.883554 5.852567 20 C 4.749483 4.839715 2.444347 4.680024 6.201033 21 C 4.943804 2.544491 3.676823 6.189461 5.482351 22 C 3.935938 4.655089 6.247239 4.780140 2.450070 23 C 5.075667 5.095062 2.786750 5.188498 6.545120 24 C 4.968515 5.681329 7.141351 5.352421 3.601719 25 C 5.741877 3.510932 4.299199 6.708568 6.278077 26 C 6.194182 6.701994 8.382679 6.676263 4.741782 27 C 5.269145 6.090264 7.248911 5.348376 4.159456 28 C 7.390811 7.866007 9.511989 7.744836 5.992845 29 C 6.633574 7.351242 8.527575 6.631770 5.543399 30 C 7.586900 8.159974 9.584119 7.731678 6.335541 31 C 8.963084 9.493822 10.896500 9.036565 7.745930 32 H 1.090637 2.848273 2.648675 2.147059 2.097828 33 H 2.835761 1.089333 3.475110 4.191616 2.653358 34 H 2.781074 1.088097 2.872044 4.265230 3.126621 35 H 2.176646 4.247583 3.612879 1.088650 2.755705 36 H 2.179979 4.260705 2.707768 1.090245 3.459707 37 H 2.165145 4.733547 4.010301 1.090791 2.742737 38 H 3.256666 2.465497 2.725396 3.807652 3.846252 39 H 3.754382 3.917779 2.130080 3.619991 4.982171 40 H 5.181942 5.076341 3.427516 5.671662 6.492563 41 H 5.626100 5.753527 3.428915 5.371833 7.056582 42 H 5.121767 2.886683 4.000355 6.452292 5.634916 43 H 4.968214 5.542940 7.249573 5.811777 3.507808 44 H 6.604117 4.494968 5.101227 7.447085 7.135609 45 H 6.372588 6.763660 8.589911 7.018746 4.864461 46 H 4.635488 5.624299 6.480674 4.537739 3.770460 47 H 8.323735 8.701216 10.460534 8.740438 6.882891 48 H 7.101332 7.862626 8.827105 6.927276 6.177330 16 17 18 19 20 16 C 0.000000 17 C 2.375325 0.000000 18 C 6.695656 6.896096 0.000000 19 C 1.382205 2.787506 8.046603 0.000000 20 C 2.763772 1.393074 8.223813 2.432850 0.000000 21 C 3.724742 4.425892 6.925674 4.496090 5.105798 22 C 6.695108 7.353481 1.373680 8.035022 8.609714 23 C 2.361139 2.377512 8.695093 1.388703 1.381919 24 C 7.993118 7.909082 1.478432 9.338823 9.271762 25 C 4.868869 4.483882 7.463858 5.534689 5.191611 26 C 9.151876 9.221144 2.515137 10.516459 10.585389 27 C 8.279828 7.785054 2.502566 9.573608 9.144943 28 C 10.369609 10.246175 3.785166 11.727973 11.623936 29 C 9.607637 8.972280 3.777801 10.889207 10.326024 30 C 10.582710 10.141882 4.285023 11.905769 11.513598 31 C 11.939332 11.378658 5.711520 13.250602 12.743133 32 H 2.781082 3.847978 4.303222 3.993749 4.815516 33 H 4.135002 4.508405 3.744695 5.466692 5.765037 34 H 2.916199 4.180901 4.805004 4.198471 5.180242 35 H 4.638920 3.897555 4.101025 5.652586 5.047535 36 H 3.424020 2.960775 5.361889 4.196183 3.814242 37 H 4.553513 4.598220 4.326027 5.494246 5.531897 38 H 4.008256 2.888437 5.101050 5.057629 4.205351 39 H 3.353513 1.081435 6.701683 3.868895 2.147027 40 H 2.152147 3.869363 8.690324 1.081875 3.415544 41 H 3.846458 2.167065 8.996078 3.407636 1.082783 42 H 3.684187 4.928418 7.147371 4.391207 5.500391 43 H 7.611670 8.393808 2.215622 8.938490 9.634806 44 H 5.757434 5.044415 8.202150 6.315487 5.657338 45 H 9.216619 9.553535 2.745541 10.585757 10.894501 46 H 7.587790 6.898418 2.697501 8.831084 8.237329 47 H 11.264717 11.243591 4.656776 12.633262 12.621901 48 H 9.993886 9.110082 4.644839 11.221907 10.429653 21 22 23 24 25 21 C 0.000000 22 C 6.933468 0.000000 23 C 5.105210 8.873333 0.000000 24 C 7.972051 2.542739 9.879334 0.000000 25 C 2.102360 7.824991 5.648431 8.226375 0.000000 26 C 8.856662 3.024929 11.137611 1.407887 9.173462 27 C 8.359203 3.788916 9.923846 1.409123 8.297084 28 C 9.952431 4.404598 12.269563 2.428098 10.068451 29 C 9.512087 4.963466 11.177022 2.428954 9.274993 30 C 10.260027 5.218709 12.295443 2.806657 10.122713 31 C 11.516292 6.619241 13.584579 4.233171 11.240293 32 H 4.963844 4.210400 4.838598 5.691767 6.105621 33 H 3.200428 3.949300 6.128151 4.785326 3.888626 34 H 2.633460 4.613458 5.149987 6.092009 4.147561 35 H 6.522005 4.876231 5.787435 4.905414 6.730363 36 H 6.199575 5.804771 4.325260 6.411695 6.675974 37 H 7.039169 4.662287 5.896612 5.386362 7.712360 38 H 3.807790 5.820081 5.094268 5.828953 3.311827 39 H 4.845733 7.349498 3.362862 7.549700 4.492131 40 H 4.958951 8.527862 2.164707 10.043781 6.233791 41 H 5.920927 9.484136 2.144343 9.951416 5.698558 42 H 1.078291 6.949096 5.237802 8.302158 3.156201 43 H 7.677176 1.077780 9.841354 2.943425 8.639837 44 H 3.145571 8.670784 6.239079 8.835632 1.079310 45 H 8.839563 2.729653 11.325918 2.169245 9.367640 46 H 7.919650 4.062912 9.080415 2.152126 7.774149 47 H 10.704317 5.059927 13.227896 3.410088 10.871006 48 H 9.969930 5.904855 11.381044 3.410551 9.539195 26 27 28 29 30 26 C 0.000000 27 C 2.422793 0.000000 28 C 1.382616 2.794852 0.000000 29 C 2.792730 1.384945 2.431252 0.000000 30 C 2.413993 2.414041 1.407090 1.402733 0.000000 31 C 3.715849 3.719151 2.452639 2.453760 1.426543 32 H 6.811367 6.158816 8.081358 7.539306 8.407007 33 H 5.736734 5.252276 6.870924 6.471646 7.198964 34 H 7.011201 6.691462 8.262443 7.993422 8.706974 35 H 6.289673 4.646561 7.227114 5.849371 7.044331 36 H 7.748168 6.338060 8.802386 7.587747 8.738189 37 H 6.632918 5.481275 7.714306 6.747814 7.769777 38 H 7.058106 5.644708 7.951325 6.724575 7.811627 39 H 8.893259 7.252027 9.814141 8.351487 9.578849 40 H 11.162051 10.383103 12.419651 11.723858 12.685351 41 H 11.295128 9.693956 12.264403 10.803754 12.047128 42 H 9.120758 8.836457 10.291240 10.040589 10.721234 43 H 2.910914 4.319508 4.238341 5.309842 5.283684 44 H 9.777014 8.777148 10.569864 9.649813 10.518275 45 H 1.082585 3.412089 2.123709 3.875148 3.386958 46 H 3.399374 1.079600 3.874404 2.141114 3.394492 47 H 2.143192 3.878607 1.083772 3.413158 2.162907 48 H 3.877176 2.143405 3.415039 1.084448 2.160408 31 32 33 34 35 31 C 0.000000 32 H 9.807736 0.000000 33 H 8.522448 3.305785 0.000000 34 H 10.078588 2.636127 1.774626 0.000000 35 H 8.287319 3.055770 4.308912 4.785713 0.000000 36 H 10.016903 2.513685 4.732518 4.562446 1.772608 37 H 9.074169 2.440537 4.910500 4.884932 1.773623 38 H 8.994655 4.065169 2.633231 3.515140 3.552478 39 H 10.749757 4.296971 4.550186 4.639077 3.578304 40 H 14.054942 4.532180 6.141156 4.670292 6.528346 41 H 13.218190 5.785384 6.621619 6.184299 5.596890 42 H 12.019847 4.918485 3.584273 2.539135 6.932445 43 H 6.611483 5.141824 4.804248 5.404324 5.922807 44 H 11.549780 7.047458 4.784528 5.199992 7.358885 45 H 4.574510 6.841214 5.810078 6.915932 6.786979 46 H 4.592017 5.606222 4.912579 6.307983 3.726364 47 H 2.676056 8.954512 7.683714 9.034287 8.267106 48 H 2.681327 8.070716 7.042575 8.593971 6.031017 36 37 38 39 40 36 H 0.000000 37 H 1.766955 0.000000 38 H 3.950002 4.855241 0.000000 39 H 3.078327 4.662296 2.407275 0.000000 40 H 5.021690 6.152878 6.034962 4.950730 0.000000 41 H 4.460036 6.223430 4.755035 2.499555 4.302631 42 H 6.466418 7.190388 4.628491 5.509842 4.633418 43 H 6.833377 5.609466 6.825935 8.413006 9.361538 44 H 7.377721 8.487100 3.838845 4.900717 7.045207 45 H 8.092382 6.919337 7.480457 9.336470 11.144033 46 H 5.464484 4.770000 4.889961 6.312583 9.690579 47 H 9.808039 8.671459 8.921105 10.839112 13.286331 48 H 7.801317 7.096842 6.904472 8.388457 12.112090 41 42 43 44 45 41 H 0.000000 42 H 6.401237 0.000000 43 H 10.528684 7.616491 0.000000 44 H 5.984861 4.169269 9.488374 0.000000 45 H 11.676487 8.985467 2.260183 10.042717 0.000000 46 H 8.734769 8.451251 4.797767 8.235617 4.305162 47 H 13.286320 10.996905 4.684561 11.373085 2.443561 48 H 10.805733 10.578451 6.329805 9.818511 4.959571 46 47 48 46 H 0.000000 47 H 4.958171 0.000000 48 H 2.468336 4.310859 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2727039 0.0606148 0.0584545 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 3070.2955077029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.93D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.004467 0.005781 0.004799 Rot= 0.999995 -0.002927 -0.000510 0.000663 Ang= -0.35 deg. B after Tr= -0.013441 0.019271 -0.000934 Rot= 0.999998 -0.001584 -0.000467 0.001310 Ang= -0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3433 1516. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2365 2258. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.82163584 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 0.001463187 -0.000362574 0.002266681 2 9 -0.000307386 -0.001005645 0.000283251 3 9 -0.001720343 -0.000287635 -0.000322259 4 8 -0.001875033 0.001487928 0.001051462 5 7 -0.004562266 0.002941081 -0.003178796 6 7 0.001543711 0.001848197 -0.001410526 7 7 0.004360887 0.001664771 0.000159461 8 7 -0.005085808 -0.001140276 0.000551707 9 7 0.004539703 -0.007624704 0.003036189 10 6 -0.000303982 -0.001386594 -0.001947313 11 6 0.000008503 0.000887457 0.001584935 12 6 -0.001560804 -0.001755849 -0.000508580 13 6 0.002093644 0.000232181 0.002741199 14 6 0.000155847 0.002254939 0.001414077 15 6 -0.002288394 -0.000036863 -0.003066457 16 6 0.001017679 0.000179616 -0.002487397 17 6 0.001543946 -0.000171482 0.000655827 18 6 0.002659671 -0.000736299 -0.000430049 19 6 -0.001754899 0.000315249 -0.002759891 20 6 0.000914906 0.000618077 0.000172846 21 6 0.005102412 0.002570676 0.003152639 22 6 -0.001409312 0.000484925 -0.001659005 23 6 -0.000517270 -0.001205356 0.002947782 24 6 -0.001072820 -0.000303409 -0.000238021 25 6 0.002898160 -0.004870502 -0.001016466 26 6 -0.003310540 0.000023943 -0.000535415 27 6 -0.000677243 -0.000337249 0.006412457 28 6 0.001784661 -0.000396243 -0.003066678 29 6 0.001832963 -0.000232601 -0.002581070 30 6 0.002014668 -0.006874613 0.006942806 31 6 -0.005887596 0.015609175 -0.008111847 32 1 -0.001627270 0.000107445 -0.000045843 33 1 0.000291622 0.001361177 0.000469519 34 1 0.001172571 -0.000351029 -0.000595829 35 1 0.000121740 -0.000332608 -0.000491976 36 1 -0.000507293 -0.000217182 -0.000136982 37 1 0.000693235 -0.000492871 -0.000092623 38 1 0.000589892 -0.001089832 0.000950856 39 1 -0.000704909 -0.000362735 -0.000751917 40 1 -0.000076648 0.000068025 -0.000235696 41 1 0.000226931 -0.000025799 0.000424881 42 1 0.000276645 -0.000670460 0.000292846 43 1 -0.000532293 0.000119250 0.000704708 44 1 0.000139560 -0.000169511 -0.000074989 45 1 -0.000656251 0.000021421 -0.000097905 46 1 -0.001041287 0.000257770 -0.000832314 47 1 -0.000405032 -0.000337493 -0.000598686 48 1 0.000437937 -0.000275890 0.001058401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015609175 RMS 0.002515679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014467321 RMS 0.001532537 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 18 19 17 ITU= 0 0 1 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 -0.99256. Iteration 1 RMS(Cart)= 0.14231727 RMS(Int)= 0.00847024 Iteration 2 RMS(Cart)= 0.01399960 RMS(Int)= 0.00039384 Iteration 3 RMS(Cart)= 0.00051427 RMS(Int)= 0.00000090 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000041 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31952 0.00164 0.01126 0.00000 0.01126 3.33079 R2 3.25993 -0.00144 -0.00714 0.00000 -0.00714 3.25279 R3 2.57645 0.00030 0.00293 0.00000 0.00293 2.57938 R4 2.56088 0.00177 0.00354 0.00000 0.00354 2.56442 R5 2.68931 -0.00206 -0.00796 0.00000 -0.00796 2.68135 R6 1.84207 -0.00130 -0.00034 0.00000 -0.00034 1.84173 R7 2.57442 -0.00163 -0.00218 0.00000 -0.00218 2.57224 R8 2.75869 -0.00139 0.00035 0.00000 0.00035 2.75904 R9 2.54691 -0.00158 -0.00500 0.00000 -0.00500 2.54191 R10 2.44990 0.00185 0.00170 0.00000 0.00170 2.45160 R11 2.61097 0.00024 0.00318 0.00000 0.00318 2.61416 R12 2.50704 -0.00276 -0.00546 0.00000 -0.00546 2.50158 R13 2.50493 -0.00073 0.00161 0.00000 0.00160 2.50654 R14 2.55958 0.00342 0.00705 0.00000 0.00705 2.56663 R15 2.18856 -0.00086 -0.00209 0.00000 -0.00209 2.18647 R16 2.97968 -0.00359 -0.00847 0.00000 -0.00847 2.97121 R17 2.93609 -0.00060 0.00017 0.00000 0.00017 2.93626 R18 2.92164 -0.00054 -0.00427 0.00000 -0.00427 2.91737 R19 2.91254 -0.00126 -0.00402 0.00000 -0.00402 2.90851 R20 2.86517 -0.00173 -0.00728 0.00000 -0.00728 2.85789 R21 2.06100 0.00085 0.00112 0.00000 0.00112 2.06212 R22 2.05854 0.00067 0.00168 0.00000 0.00168 2.06022 R23 2.05621 -0.00076 -0.00090 0.00000 -0.00090 2.05530 R24 2.64024 0.00002 -0.00303 0.00000 -0.00303 2.63720 R25 2.64170 -0.00007 0.00245 0.00000 0.00245 2.64415 R26 2.05725 0.00029 0.00104 0.00000 0.00104 2.05829 R27 2.06027 0.00054 0.00224 0.00000 0.00224 2.06251 R28 2.06130 0.00064 0.00220 0.00000 0.00220 2.06350 R29 2.61199 0.00223 0.00573 0.00000 0.00573 2.61771 R30 2.63253 0.00063 -0.00012 0.00000 -0.00012 2.63241 R31 2.04362 -0.00003 -0.00038 0.00000 -0.00038 2.04324 R32 2.59588 -0.00039 -0.00156 0.00000 -0.00156 2.59432 R33 2.79383 -0.00282 -0.00845 0.00000 -0.00845 2.78538 R34 2.62427 -0.00299 -0.00798 0.00000 -0.00798 2.61629 R35 2.04445 -0.00014 -0.00028 0.00000 -0.00028 2.04417 R36 2.61145 0.00088 0.00359 0.00000 0.00359 2.61503 R37 2.04616 -0.00048 -0.00106 0.00000 -0.00106 2.04510 R38 2.03767 0.00043 0.00122 0.00000 0.00122 2.03889 R39 2.03671 0.00019 0.00057 0.00000 0.00057 2.03728 R40 2.66052 -0.00240 -0.00398 0.00000 -0.00398 2.65654 R41 2.66286 -0.00386 -0.00844 0.00000 -0.00844 2.65441 R42 2.03960 -0.00009 -0.00001 0.00000 -0.00001 2.03959 R43 2.61277 0.00295 0.00558 0.00000 0.00558 2.61834 R44 2.04579 -0.00004 0.00005 0.00000 0.00005 2.04584 R45 2.61717 0.00213 0.00436 0.00000 0.00436 2.62153 R46 2.04015 0.00128 0.00346 0.00000 0.00346 2.04361 R47 2.65902 -0.00187 -0.00501 0.00000 -0.00501 2.65400 R48 2.04803 -0.00124 -0.00202 0.00000 -0.00202 2.04602 R49 2.65078 -0.00050 0.00004 0.00000 0.00004 2.65082 R50 2.04931 -0.00103 -0.00304 0.00000 -0.00304 2.04627 R51 2.69578 0.00309 0.00276 0.00000 0.00276 2.69853 A1 1.56110 -0.00037 -0.00208 0.00000 -0.00208 1.55902 A2 1.88419 -0.00094 0.00483 0.00000 0.00483 1.88902 A3 2.11656 -0.00389 -0.01076 0.00000 -0.01076 2.10580 A4 1.89851 0.00366 0.00726 0.00000 0.00726 1.90577 A5 2.26808 0.00023 0.00353 0.00000 0.00353 2.27161 A6 1.96642 -0.00095 -0.00071 0.00000 -0.00071 1.96571 A7 1.80332 -0.00275 -0.00504 0.00000 -0.00503 1.79828 A8 1.80354 -0.00183 -0.00474 0.00000 -0.00474 1.79880 A9 1.86624 0.00159 0.00506 0.00000 0.00506 1.87130 A10 1.90130 -0.00189 0.00127 0.00000 0.00127 1.90257 A11 1.92704 -0.00053 -0.00208 0.00000 -0.00208 1.92496 A12 1.93151 -0.00118 -0.00939 0.00000 -0.00939 1.92212 A13 1.90655 -0.00094 0.00208 0.00000 0.00208 1.90863 A14 1.93025 0.00287 0.00302 0.00000 0.00302 1.93327 A15 1.95329 0.00070 -0.00367 0.00000 -0.00367 1.94961 A16 1.99053 -0.00148 -0.00767 0.00000 -0.00767 1.98287 A17 1.85254 -0.00010 0.00113 0.00000 0.00113 1.85367 A18 1.92312 0.00017 -0.00030 0.00000 -0.00030 1.92281 A19 1.88685 -0.00018 0.00030 0.00000 0.00030 1.88715 A20 1.85036 0.00095 0.01150 0.00000 0.01150 1.86187 A21 1.96217 -0.00191 -0.00105 0.00000 -0.00105 1.96113 A22 1.90018 -0.00130 -0.01408 0.00000 -0.01408 1.88610 A23 1.85783 0.00222 0.01387 0.00000 0.01387 1.87170 A24 1.88862 0.00129 0.00925 0.00000 0.00925 1.89788 A25 1.94858 0.00017 -0.00414 0.00000 -0.00414 1.94444 A26 1.90549 -0.00052 -0.00452 0.00000 -0.00452 1.90097 A27 2.13685 0.00374 0.01472 0.00000 0.01472 2.15157 A28 2.11503 -0.00170 -0.00589 0.00000 -0.00589 2.10914 A29 2.03130 -0.00204 -0.00886 0.00000 -0.00886 2.02244 A30 1.92922 0.00069 0.00517 0.00000 0.00517 1.93439 A31 1.93218 -0.00008 0.00032 0.00000 0.00032 1.93250 A32 1.91120 0.00015 0.00288 0.00000 0.00288 1.91408 A33 1.90041 -0.00023 -0.00135 0.00000 -0.00135 1.89906 A34 1.90131 -0.00054 -0.00643 0.00000 -0.00643 1.89488 A35 1.88880 -0.00001 -0.00088 0.00000 -0.00088 1.88791 A36 1.97835 -0.00004 -0.00147 0.00000 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-0.00006 -0.00624 0.00000 -0.00624 2.14706 A56 2.20192 0.00130 0.00838 0.00000 0.00838 2.21030 A57 1.92157 0.00106 0.00575 0.00000 0.00575 1.92732 A58 2.11124 -0.00133 -0.01005 0.00000 -0.01005 2.10119 A59 2.25014 0.00027 0.00453 0.00000 0.00454 2.25468 A60 2.06040 0.00079 0.00526 0.00000 0.00526 2.06566 A61 2.07908 0.00091 0.00290 0.00000 0.00290 2.08198 A62 2.14370 -0.00170 -0.00816 0.00000 -0.00816 2.13554 A63 2.11576 0.00133 0.00635 0.00000 0.00635 2.12211 A64 2.09666 -0.00082 -0.00262 0.00000 -0.00262 2.09404 A65 2.07077 -0.00051 -0.00373 0.00000 -0.00373 2.06704 A66 1.99129 0.00219 0.00480 0.00000 0.00480 1.99609 A67 2.12911 -0.00131 -0.00167 0.00000 -0.00167 2.12744 A68 2.16278 -0.00088 -0.00313 0.00000 -0.00313 2.15965 A69 2.11088 0.00019 0.00173 0.00000 0.00173 2.11262 A70 2.10478 -0.00075 -0.00244 0.00000 -0.00244 2.10234 A71 2.06749 0.00056 0.00073 0.00000 0.00073 2.06822 A72 2.10763 0.00114 0.00481 0.00000 0.00481 2.11244 A73 2.07898 -0.00045 -0.00004 0.00000 -0.00004 2.07894 A74 2.09655 -0.00069 -0.00474 0.00000 -0.00474 2.09181 A75 2.09154 0.00057 0.00147 0.00000 0.00147 2.09301 A76 2.09773 -0.00034 -0.00124 0.00000 -0.00124 2.09649 A77 2.09392 -0.00023 -0.00023 0.00000 -0.00023 2.09368 A78 2.09414 0.00000 -0.00117 0.00000 -0.00117 2.09297 A79 2.09370 0.00051 0.00346 0.00000 0.00346 2.09716 A80 2.09534 -0.00051 -0.00228 0.00000 -0.00228 2.09306 A81 2.09137 -0.00139 -0.00307 0.00000 -0.00307 2.08830 A82 2.09245 0.00360 0.00448 0.00000 0.00448 2.09692 A83 2.09936 -0.00221 -0.00140 0.00000 -0.00140 2.09796 A84 3.23184 -0.00673 -0.08983 0.00000 -0.08983 3.14202 A85 2.90362 0.01447 0.23619 0.00000 0.23619 3.13981 D1 0.01191 0.00001 -0.00269 0.00000 -0.00269 0.00922 D2 3.10362 0.00038 0.01061 0.00000 0.01061 3.11422 D3 0.00061 -0.00021 -0.00550 0.00000 -0.00550 -0.00489 D4 -3.11972 -0.00022 -0.02543 0.00000 -0.02543 3.13803 D5 -2.88523 0.00076 0.11094 0.00000 0.11094 -2.77429 D6 -0.79722 -0.00077 0.10333 0.00000 0.10333 -0.69389 D7 1.32567 0.00124 0.10659 0.00000 0.10659 1.43226 D8 -3.09847 -0.00173 -0.04191 0.00000 -0.04191 -3.14037 D9 0.03433 -0.00222 -0.03732 0.00000 -0.03732 -0.00299 D10 -0.99118 0.00018 -0.01468 0.00000 -0.01468 -1.00586 D11 1.10129 -0.00028 -0.01319 0.00000 -0.01319 1.08811 D12 -3.12988 -0.00035 -0.01834 0.00000 -0.01834 3.13497 D13 2.16127 0.00077 -0.02034 0.00000 -0.02034 2.14093 D14 -2.02944 0.00031 -0.01885 0.00000 -0.01885 -2.04829 D15 0.02257 0.00024 -0.02400 0.00000 -0.02400 -0.00143 D16 -0.04719 0.00285 0.04645 0.00000 0.04645 -0.00073 D17 3.13877 0.00040 0.00704 0.00000 0.00703 -3.13738 D18 3.08460 0.00229 0.05153 0.00000 0.05153 3.13613 D19 -0.01262 -0.00016 0.01211 0.00000 0.01211 -0.00052 D20 -0.02103 0.00020 0.01018 0.00000 0.01018 -0.01085 D21 -3.10975 -0.00013 -0.00347 0.00000 -0.00347 -3.11322 D22 0.02192 -0.00037 -0.01483 0.00000 -0.01483 0.00710 D23 -3.14008 -0.00009 0.00427 0.00000 0.00427 -3.13581 D24 -0.01129 0.00094 0.01713 0.00000 0.01714 0.00584 D25 3.13333 0.00088 0.01098 0.00000 0.01098 -3.13887 D26 0.03781 -0.00228 -0.03380 0.00000 -0.03380 0.00401 D27 3.13351 0.00021 0.00693 0.00000 0.00693 3.14044 D28 -0.01608 0.00078 0.00978 0.00000 0.00978 -0.00630 D29 3.12241 0.00083 0.01607 0.00000 0.01607 3.13848 D30 -0.92211 -0.00038 0.00218 0.00000 0.00218 -0.91994 D31 1.27584 -0.00077 -0.00749 0.00000 -0.00749 1.26834 D32 -2.97679 -0.00048 0.00310 0.00000 0.00310 -2.97369 D33 -2.99056 0.00160 0.00284 0.00000 0.00284 -2.98771 D34 -0.79261 0.00121 -0.00682 0.00000 -0.00682 -0.79943 D35 1.23795 0.00150 0.00377 0.00000 0.00377 1.24172 D36 1.16344 -0.00061 0.00376 0.00000 0.00376 1.16720 D37 -2.92180 -0.00099 -0.00591 0.00000 -0.00591 -2.92771 D38 -0.89124 -0.00071 0.00469 0.00000 0.00469 -0.88656 D39 1.21496 -0.00175 -0.07439 0.00000 -0.07439 1.14057 D40 -0.88420 0.00019 -0.06234 0.00000 -0.06234 -0.94655 D41 -2.98159 -0.00011 -0.06021 0.00000 -0.06021 -3.04180 D42 -3.02121 -0.00164 -0.07293 0.00000 -0.07293 -3.09414 D43 1.16281 0.00030 -0.06088 0.00000 -0.06088 1.10193 D44 -0.93458 0.00000 -0.05875 0.00000 -0.05875 -0.99333 D45 -0.90598 -0.00168 -0.07456 0.00000 -0.07456 -0.98054 D46 -3.00515 0.00026 -0.06251 0.00000 -0.06251 -3.06766 D47 1.18065 -0.00004 -0.06038 0.00000 -0.06038 1.12027 D48 -3.05015 -0.00018 -0.05363 0.00000 -0.05363 -3.10378 D49 0.09000 0.00032 -0.04261 0.00000 -0.04261 0.04738 D50 1.18548 -0.00125 -0.05982 0.00000 -0.05982 1.12566 D51 -1.95756 -0.00075 -0.04880 0.00000 -0.04880 -2.00636 D52 -0.94447 -0.00101 -0.05142 0.00000 -0.05142 -0.99589 D53 2.19568 -0.00051 -0.04041 0.00000 -0.04041 2.15527 D54 1.18886 -0.00054 -0.06017 0.00000 -0.06017 1.12870 D55 -0.91840 -0.00065 -0.06212 0.00000 -0.06212 -0.98052 D56 -2.99955 -0.00068 -0.06305 0.00000 -0.06305 -3.06260 D57 -1.04549 0.00075 -0.04693 0.00000 -0.04693 -1.09241 D58 3.13043 0.00064 -0.04888 0.00000 -0.04888 3.08155 D59 1.04929 0.00061 -0.04981 0.00000 -0.04981 0.99948 D60 -3.06027 -0.00038 -0.06068 0.00000 -0.06068 -3.12096 D61 1.11565 -0.00049 -0.06264 0.00000 -0.06264 1.05301 D62 -0.96550 -0.00052 -0.06357 0.00000 -0.06357 -1.02907 D63 1.89756 -0.00021 0.02650 0.00000 0.02650 1.92406 D64 -1.30053 0.00017 0.04125 0.00000 0.04125 -1.25928 D65 -2.17192 -0.00029 0.01530 0.00000 0.01530 -2.15662 D66 0.91318 0.00009 0.03005 0.00000 0.03005 0.94323 D67 -0.13427 0.00011 0.02196 0.00000 0.02196 -0.11230 D68 2.95083 0.00049 0.03671 0.00000 0.03671 2.98754 D69 0.00521 -0.00026 0.00124 0.00000 0.00124 0.00645 D70 -3.13808 0.00015 0.00225 0.00000 0.00225 -3.13583 D71 -3.13501 -0.00074 -0.00927 0.00000 -0.00927 3.13891 D72 0.00489 -0.00033 -0.00826 0.00000 -0.00826 -0.00337 D73 3.13627 -0.00006 -0.00054 0.00000 -0.00054 3.13573 D74 0.00093 -0.00009 0.00233 0.00000 0.00233 0.00326 D75 -0.00669 0.00042 0.00971 0.00000 0.00971 0.00303 D76 3.14116 0.00039 0.01259 0.00000 0.01259 -3.12943 D77 3.13752 0.00050 0.00506 0.00000 0.00506 -3.14060 D78 -0.00158 0.00038 0.00299 0.00000 0.00299 0.00141 D79 -0.00241 0.00009 0.00408 0.00000 0.00408 0.00166 D80 -3.14152 -0.00002 0.00201 0.00000 0.00201 -3.13951 D81 0.00602 -0.00027 -0.00709 0.00000 -0.00709 -0.00107 D82 -3.13822 -0.00012 -0.00213 0.00000 -0.00213 -3.14035 D83 3.14123 -0.00023 -0.00993 0.00000 -0.00993 3.13130 D84 -0.00301 -0.00008 -0.00497 0.00000 -0.00497 -0.00798 D85 -0.01237 0.00035 0.01242 0.00000 0.01242 0.00005 D86 3.10580 0.00034 0.03437 0.00000 0.03437 3.14017 D87 -3.13197 0.00007 -0.00815 0.00000 -0.00815 -3.14011 D88 -0.01380 0.00006 0.01381 0.00000 0.01381 0.00000 D89 2.99992 -0.00010 0.17908 0.00000 0.17908 -3.10418 D90 -0.14287 -0.00008 0.18106 0.00000 0.18106 0.03820 D91 -0.16467 0.00021 0.20059 0.00000 0.20059 0.03592 D92 2.97572 0.00023 0.20258 0.00000 0.20258 -3.10489 D93 3.14151 0.00001 0.00037 0.00000 0.00037 -3.14131 D94 0.00156 0.00006 -0.00101 0.00000 -0.00101 0.00055 D95 -0.00259 0.00012 0.00245 0.00000 0.00245 -0.00014 D96 3.14064 0.00018 0.00108 0.00000 0.00108 -3.14146 D97 3.13993 0.00008 0.00112 0.00000 0.00112 3.14104 D98 -0.00332 0.00003 0.00250 0.00000 0.00250 -0.00082 D99 0.00095 -0.00006 -0.00378 0.00000 -0.00378 -0.00284 D100 3.14088 -0.00012 -0.00240 0.00000 -0.00240 3.13848 D101 3.13323 -0.00006 0.01002 0.00000 0.01002 -3.13994 D102 -0.01674 -0.00004 0.02142 0.00000 0.02142 0.00468 D103 -0.00718 -0.00008 0.00807 0.00000 0.00807 0.00088 D104 3.12603 -0.00006 0.01947 0.00000 0.01947 -3.13769 D105 -3.13376 0.00003 -0.00908 0.00000 -0.00908 3.14035 D106 -0.00081 0.00017 -0.00022 0.00000 -0.00022 -0.00102 D107 0.00667 0.00005 -0.00715 0.00000 -0.00715 -0.00049 D108 3.13962 0.00019 0.00171 0.00000 0.00171 3.14133 D109 0.00095 0.00029 -0.00157 0.00000 -0.00157 -0.00062 D110 3.14027 -0.00006 0.00197 0.00000 0.00197 -3.14094 D111 -3.13244 0.00027 -0.01273 0.00000 -0.01273 3.13801 D112 0.00688 -0.00007 -0.00919 0.00000 -0.00919 -0.00231 D113 0.00008 -0.00022 -0.00025 0.00000 -0.00025 -0.00017 D114 3.13786 0.00009 0.00429 0.00000 0.00429 -3.14103 D115 -3.13279 -0.00037 -0.00920 0.00000 -0.00920 3.14120 D116 0.00499 -0.00006 -0.00466 0.00000 -0.00466 0.00034 D117 0.00592 -0.00047 -0.00598 0.00000 -0.00598 -0.00006 D118 -3.13402 -0.00076 -0.00802 0.00000 -0.00802 3.14114 D119 -3.13340 -0.00012 -0.00952 0.00000 -0.00952 3.14027 D120 0.00984 -0.00042 -0.01155 0.00000 -0.01155 -0.00171 D121 -0.00643 0.00043 0.00688 0.00000 0.00688 0.00045 D122 3.13351 0.00074 0.00893 0.00000 0.00893 -3.14075 D123 3.13897 0.00012 0.00234 0.00000 0.00234 3.14131 D124 -0.00427 0.00043 0.00438 0.00000 0.00438 0.00011 Item Value Threshold Converged? Maximum Force 0.014467 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.905049 0.001800 NO RMS Displacement 0.145152 0.001200 NO Predicted change in Energy=-6.437760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750265 -1.720962 2.545169 2 9 0 -3.577047 -1.151946 1.749172 3 9 0 -7.064275 -1.194733 -1.389839 4 8 0 -0.922571 0.300998 -1.308016 5 7 0 -2.138687 2.078318 0.713530 6 7 0 1.561575 -1.012185 0.213710 7 7 0 -1.826457 2.806932 -0.393007 8 7 0 -3.447039 3.836663 0.787716 9 7 0 8.714105 0.921190 -1.614419 10 6 0 -1.588853 -0.203110 -0.161171 11 6 0 -0.888161 -1.556051 0.227020 12 6 0 -1.449167 0.823028 0.997206 13 6 0 -3.075666 -0.469921 -0.479819 14 6 0 -0.812807 -2.521708 -0.969104 15 6 0 0.483396 -1.374390 0.837731 16 6 0 -3.991623 -0.928210 0.468097 17 6 0 -3.580219 -0.269162 -1.769372 18 6 0 2.667938 -0.970358 1.043092 19 6 0 -5.327097 -1.179293 0.199130 20 6 0 -4.913956 -0.506210 -2.094068 21 6 0 -3.106514 2.710890 1.400924 22 6 0 2.413211 -1.324276 2.344855 23 6 0 -5.760624 -0.957610 -1.096902 24 6 0 3.972455 -0.568916 0.486634 25 6 0 -2.640213 3.847324 -0.304819 26 6 0 5.135947 -0.552699 1.275454 27 6 0 4.073481 -0.189553 -0.862045 28 6 0 6.356191 -0.171458 0.741171 29 6 0 5.289862 0.193562 -1.408037 30 6 0 6.442652 0.205787 -0.608885 31 6 0 7.697718 0.600074 -1.164346 32 1 0 -1.514414 -2.014202 0.994278 33 1 0 -0.391668 1.043837 1.143916 34 1 0 -1.859871 0.432263 1.925399 35 1 0 -0.178592 -2.115178 -1.755782 36 1 0 -1.807156 -2.706874 -1.379232 37 1 0 -0.395055 -3.476953 -0.644517 38 1 0 -1.096662 1.258190 -1.365688 39 1 0 -2.901615 0.074645 -2.537722 40 1 0 -5.995162 -1.532394 0.973171 41 1 0 -5.286595 -0.346454 -3.097474 42 1 0 -3.520018 2.328395 2.321148 43 1 0 3.090824 -1.375776 3.181784 44 1 0 -2.646320 4.631018 -1.046900 45 1 0 5.096264 -0.842274 2.317864 46 1 0 3.185364 -0.198233 -1.479026 47 1 0 7.243039 -0.165035 1.362227 48 1 0 5.351421 0.483829 -2.449430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436555 0.000000 3 F 8.765172 4.692119 0.000000 4 O 4.661946 4.301591 6.321742 0.000000 5 N 5.112287 3.684568 6.276817 2.953718 0.000000 6 N 2.568325 5.364943 8.775533 3.195479 4.846955 7 N 5.981154 4.829722 6.666463 2.816728 1.361172 8 N 7.182840 5.082078 6.568187 4.823479 2.192958 9 N 9.365143 12.910618 15.921207 9.661473 11.159812 10 C 3.885823 2.915924 5.698525 1.418912 2.504463 11 C 2.843492 3.116144 6.394464 2.409595 3.874164 12 C 3.702104 2.998974 6.426412 2.421542 1.460022 13 C 5.035217 2.384312 4.154815 2.432292 2.965727 14 C 3.928677 4.111726 6.404587 2.845098 5.074392 15 C 1.762576 4.167421 7.871574 3.063968 4.337273 16 C 5.237192 1.364948 3.600576 3.752947 3.540172 17 C 6.282999 3.627598 3.624827 2.756995 3.708568 18 C 2.548944 6.287397 10.034215 4.476138 5.701463 19 C 6.536943 2.337959 2.354326 4.884936 4.587221 20 C 7.421694 4.120048 2.365137 4.147362 4.718528 21 C 5.985428 3.906940 6.221425 4.232675 1.345119 22 C 1.721300 6.022269 10.187613 5.206959 5.912583 23 C 7.499271 3.592480 1.357035 5.003541 5.060924 24 C 3.993405 7.676516 11.212591 5.285716 6.663737 25 C 7.115025 5.485366 6.794993 4.066095 2.101890 26 C 4.712879 8.746415 12.504456 6.641442 7.756179 27 C 4.999809 8.140960 11.195471 5.039849 6.798288 28 C 6.089481 10.032280 13.627076 7.576461 8.787788 29 C 6.316738 9.507914 12.431910 6.214167 7.952150 30 C 6.787024 10.382593 13.601780 7.398943 8.882259 31 C 8.210653 11.776183 14.872411 8.626672 10.122573 32 H 2.760439 2.359619 6.095613 3.318281 4.149368 33 H 3.303276 3.915921 7.480294 2.616417 2.075442 34 H 3.439957 2.342962 6.381516 3.369085 2.062974 35 H 4.417732 4.976144 6.956563 2.567470 5.246416 36 H 4.786788 3.916277 5.470282 3.136057 5.233319 37 H 3.816982 4.610908 7.088197 3.871875 5.978760 38 H 5.251789 4.654397 6.452117 0.974603 2.466084 39 H 6.511237 4.509789 4.500744 2.340946 3.894535 40 H 6.928746 2.567917 2.615499 5.856306 5.289334 41 H 8.376895 5.202052 2.606863 4.760888 5.505687 42 H 5.889210 3.527489 6.224597 4.901826 2.134257 43 H 2.450030 6.823707 11.138157 6.251177 6.735787 44 H 8.049062 6.490527 7.319515 4.667822 3.142146 45 H 4.439760 8.697449 12.718097 7.119020 7.965442 46 H 4.943941 7.553875 10.298352 4.141691 6.191567 47 H 6.780588 10.871889 14.605936 8.603753 9.668000 48 H 7.139872 10.001078 12.573377 6.379595 8.285435 6 7 8 9 10 6 N 0.000000 7 N 5.141257 0.000000 8 N 6.994785 2.254049 0.000000 9 N 7.631427 10.777352 12.734349 0.000000 10 C 3.274193 3.028293 4.546758 10.465512 0.000000 11 C 2.509417 4.505602 5.995297 10.086185 1.572294 12 C 3.611986 2.451717 3.621791 10.493919 1.553804 13 C 4.720068 3.507966 4.504578 11.925654 1.543806 14 C 3.052114 5.454703 7.103131 10.150470 2.575053 15 C 1.297331 4.932909 6.527318 8.889731 2.581456 16 C 5.559656 4.402355 4.806531 13.007409 2.587480 17 C 5.560822 3.799002 4.838825 12.352787 2.560510 18 C 1.383352 6.043996 7.782390 6.869968 4.489898 19 C 6.890714 5.338080 5.388958 14.312804 3.880363 20 C 6.893066 4.837682 5.414524 13.711003 3.858014 21 C 6.087842 2.205891 1.326403 12.329734 3.637971 22 C 2.316131 6.522082 7.962568 7.772982 4.853214 23 C 7.438769 5.490439 5.647080 14.605325 4.341490 24 C 2.466437 6.767385 8.634156 5.396118 5.610847 25 C 6.445054 1.323779 1.358202 11.798214 4.187124 26 C 3.756935 7.908600 9.652566 4.829796 6.885422 27 C 2.853707 6.633868 8.688518 4.830653 5.705562 28 C 4.896261 8.781395 10.591058 3.507484 7.996183 29 C 4.240756 7.648659 9.717353 3.506776 7.002053 30 C 5.097551 8.671258 10.627310 2.585034 8.054360 31 C 6.492354 9.806890 11.768248 1.157033 9.375066 32 H 3.327918 5.026456 6.165251 10.956479 2.149571 33 H 2.984572 2.743949 4.154762 9.515175 2.165960 34 H 4.089328 3.318912 3.924711 11.161466 2.197936 35 H 2.850205 5.366543 7.250967 9.397849 2.861402 36 H 4.093627 5.601346 7.085390 11.131716 2.792877 37 H 3.261906 6.449758 8.053252 10.161750 3.518071 38 H 3.836056 1.969089 4.099992 9.819705 1.956658 39 H 5.354591 3.636092 5.050624 11.683068 2.729192 40 H 7.612600 6.170437 5.945931 15.135331 4.740178 41 H 7.635743 5.406527 5.998093 14.135982 4.723952 42 H 6.436098 3.234778 2.152119 12.928368 4.037304 43 H 3.358610 7.379284 8.697398 7.739568 5.869401 44 H 7.151312 2.104053 2.153594 11.964287 5.027081 45 H 4.117081 8.281883 9.860112 5.626849 7.158557 46 H 2.482853 5.943804 8.087475 5.642555 4.952768 47 H 5.857967 9.704081 11.428972 3.493472 8.962394 48 H 4.867577 7.819695 9.956581 3.492302 7.339988 11 12 13 14 15 11 C 0.000000 12 C 2.562797 0.000000 13 C 2.542534 2.549278 0.000000 14 C 1.539118 3.931741 3.093503 0.000000 15 C 1.512328 2.930679 3.901400 2.502226 0.000000 16 C 3.175497 3.132231 1.395547 3.835317 4.512372 17 C 3.590103 3.658990 1.399222 3.656906 4.952926 18 C 3.695246 4.490979 5.963110 4.309432 2.231063 19 C 4.454984 4.436728 2.456241 4.852387 5.848735 20 C 4.764100 4.829866 2.446717 4.706081 6.203272 21 C 4.950346 2.544368 3.695363 6.185322 5.467554 22 C 3.929121 4.620069 6.231892 4.777380 2.449106 23 C 5.084467 5.113181 2.797790 5.190725 6.550137 24 C 4.966630 5.620692 7.114762 5.369478 3.597998 25 C 5.705173 3.501460 4.342678 6.659223 6.191014 26 C 6.196435 6.733036 8.397525 6.656028 4.744788 27 C 5.260349 5.914540 7.164846 5.415369 4.145093 28 C 7.393381 7.872622 9.515242 7.735842 5.995506 29 C 6.625898 7.183031 8.442977 6.693872 5.532094 30 C 7.585751 8.077210 9.543145 7.759553 6.332645 31 C 8.961143 9.401464 10.848008 9.067121 7.742950 32 H 1.091229 2.837981 2.644858 2.145853 2.103595 33 H 2.801182 1.090223 3.483078 4.165973 2.589847 34 H 2.789642 1.087620 2.842036 4.266197 3.152446 35 H 2.178902 4.222127 3.567631 1.089201 2.777283 36 H 2.179218 4.270342 2.724339 1.091431 3.455006 37 H 2.166240 4.721889 4.031754 1.091955 2.718364 38 H 3.240392 2.428352 2.772650 3.811231 3.779169 39 H 3.789058 3.894277 2.135839 3.683033 4.995166 40 H 5.161276 5.120025 3.429794 5.622097 6.481899 41 H 5.644609 5.732359 3.428639 5.410774 7.059411 42 H 5.138187 2.882252 3.984149 6.455869 5.651412 43 H 4.959379 5.497148 7.228659 5.812173 3.506175 44 H 6.556967 4.484677 5.150291 7.384396 7.029358 45 H 6.379219 6.881863 8.645584 6.967193 4.873653 46 H 4.620375 5.352903 6.346080 4.652304 3.748512 47 H 8.327066 8.755796 10.486266 8.711238 6.886974 48 H 7.089209 7.631668 8.706596 7.015863 6.160851 16 17 18 19 20 16 C 0.000000 17 C 2.368515 0.000000 18 C 6.684471 6.887749 0.000000 19 C 1.385235 2.784766 8.042171 0.000000 20 C 2.755626 1.393009 8.218413 2.425383 0.000000 21 C 3.859616 4.376744 6.857399 4.637761 5.082475 22 C 6.685880 7.345837 1.372855 8.033525 8.605849 23 C 2.362086 2.383347 8.695999 1.384481 1.383817 24 C 7.972200 7.888111 1.473962 9.323995 9.253769 25 C 5.022891 4.469226 7.294065 5.721905 5.227292 26 C 9.170898 9.237040 2.513862 10.536906 10.599830 27 C 8.207363 7.707704 2.492940 9.511916 9.077014 28 C 10.379041 10.249127 3.785843 11.739197 11.626128 29 C 9.535419 8.889489 3.773225 10.825319 10.250767 30 C 10.550826 10.101002 4.284951 11.878481 11.475419 31 C 11.901312 11.327554 5.712943 13.216316 12.694194 32 H 2.755505 3.866584 4.310924 3.983200 4.834129 33 H 4.159974 4.514208 3.664469 5.494851 5.773931 34 H 2.918730 4.135568 4.821500 4.195090 5.134616 35 H 4.570967 3.870274 4.152955 5.586114 5.012673 36 H 3.368704 3.039474 5.376765 4.149062 3.873774 37 H 4.546351 4.658378 4.302669 5.505998 5.598837 38 H 4.064961 2.943436 4.994082 5.127042 4.267948 39 H 3.350938 1.081235 6.703296 3.865965 2.140967 40 H 2.152744 3.866425 8.681594 1.081726 3.410281 41 H 3.837797 2.163689 8.989334 3.400420 1.082222 42 H 3.776464 4.845955 7.127833 4.480220 5.428829 43 H 7.597728 8.381011 2.217476 8.932873 9.626383 44 H 5.916931 5.040426 7.999051 6.519116 5.712253 45 H 9.274627 9.608085 2.745581 10.641854 10.944523 46 H 7.472168 6.772181 2.687933 8.731591 8.128475 47 H 11.295996 11.267682 4.656387 12.664511 12.643374 48 H 9.889302 8.989086 4.638260 11.127066 10.319129 21 22 23 24 25 21 C 0.000000 22 C 6.902241 0.000000 23 C 5.171202 8.876469 0.000000 24 C 7.855243 2.540629 9.868713 0.000000 25 C 2.102017 7.700864 5.783749 7.991054 0.000000 26 C 8.865941 3.025268 11.159180 1.405779 9.073375 27 C 8.067585 3.785274 9.866849 1.404655 7.853698 28 C 9.913929 4.409975 12.280625 2.430012 9.908581 29 C 9.204691 4.966201 11.114641 2.430372 8.800748 30 C 10.074792 5.225138 12.268317 2.811085 9.790387 31 C 11.303432 6.628999 13.548354 4.239087 10.869969 32 H 5.002663 4.210260 4.849713 5.696691 6.108401 33 H 3.196171 3.862325 6.152459 4.698783 3.874832 34 H 2.649780 4.639030 5.126590 6.090027 4.152763 35 H 6.467492 4.915098 5.738743 4.964931 6.611830 36 H 6.226537 5.795851 4.332383 6.438650 6.693718 37 H 7.058699 4.632139 5.944836 5.367617 7.668191 38 H 3.715371 5.723327 5.170547 5.697838 3.195560 39 H 4.743913 7.351456 3.363844 7.537488 4.391730 40 H 5.150993 8.522063 2.161154 10.025886 6.467635 41 H 5.859666 9.479561 2.144878 9.931028 5.691224 42 H 1.078935 6.967479 5.244160 8.239964 3.158624 43 H 7.634088 1.078082 9.840231 2.948242 8.501879 44 H 3.144918 8.518708 6.397980 8.555654 1.079304 45 H 8.986173 2.726138 11.381825 2.165889 9.419335 46 H 7.506319 4.060327 8.986288 2.149589 7.189064 47 H 10.741773 5.063263 13.257856 3.409766 10.796144 48 H 9.556238 5.906564 11.286480 3.410322 8.931891 26 27 28 29 30 26 C 0.000000 27 C 2.414458 0.000000 28 C 1.385567 2.789514 0.000000 29 C 2.789572 1.387251 2.426807 0.000000 30 C 2.415266 2.415233 1.404437 1.402753 0.000000 31 C 3.720776 3.721557 2.454782 2.454059 1.428002 32 H 6.814863 6.164402 8.087409 7.546093 8.415069 33 H 5.755064 5.048038 6.868242 6.286113 7.105108 34 H 7.094649 6.584920 8.322893 7.892240 8.683649 35 H 6.314590 4.752570 7.260592 5.946023 7.109368 36 H 7.739154 6.417654 8.807081 7.666878 8.782730 37 H 6.544427 5.551768 7.643673 6.809840 7.766471 38 H 7.007165 5.392588 7.875771 6.474791 7.649938 39 H 8.918311 7.178416 9.824392 8.269862 9.542165 40 H 11.178228 10.322249 12.428270 11.661940 12.657938 41 H 11.304619 9.624593 12.260517 10.724144 12.003053 42 H 9.182587 8.610111 10.309466 9.801955 10.599309 43 H 2.914461 4.327273 4.250835 5.325884 5.301440 44 H 9.634725 8.272110 10.358870 9.099694 10.118494 45 H 1.082612 3.403520 2.126822 3.872050 3.387780 46 H 3.393756 1.081431 3.870935 2.141835 3.395630 47 H 2.144213 3.872219 1.082706 3.408497 2.159494 48 H 3.872413 2.146245 3.408651 1.082842 2.157706 31 32 33 34 35 31 C 0.000000 32 H 9.816184 0.000000 33 H 8.423964 3.261066 0.000000 34 H 10.046004 2.640363 1.772105 0.000000 35 H 8.352164 3.058994 4.293370 4.781971 0.000000 36 H 10.066018 2.489787 4.736847 4.558240 1.773166 37 H 9.076637 2.465411 4.861692 4.902257 1.770931 38 H 8.821269 4.056169 2.615545 3.477915 3.517760 39 H 10.700845 4.331585 4.560003 4.597018 3.580727 40 H 14.021817 4.506627 6.169706 4.676243 6.451303 41 H 13.161508 5.809747 6.624395 6.130097 5.569580 42 H 11.873220 4.963988 3.580857 2.551082 6.894333 43 H 6.634478 5.138189 4.704804 5.418199 5.967859 44 H 11.102316 7.043193 4.769801 5.204095 7.218265 45 H 4.579707 6.842979 5.920554 7.082816 6.785203 46 H 4.593219 5.612743 4.606269 6.118989 3.881684 47 H 2.678749 8.958113 7.732902 9.139852 8.282852 48 H 2.677697 8.077065 6.797707 8.434721 6.149555 36 37 38 39 40 36 H 0.000000 37 H 1.768292 0.000000 38 H 4.028240 4.840859 0.000000 39 H 3.205743 4.741404 2.456073 0.000000 40 H 4.944957 6.144870 6.103517 4.947624 0.000000 41 H 4.542074 6.304299 4.809314 2.485715 4.298682 42 H 6.479247 7.229289 4.539907 5.391701 4.780070 43 H 6.823847 5.586311 6.719547 8.409862 9.351879 44 H 7.393193 8.424327 3.725457 4.800860 7.299526 45 H 8.049997 6.772873 7.505520 9.401251 11.193936 46 H 5.588246 4.926034 4.524352 6.184384 9.595588 47 H 9.791964 8.563661 8.889190 10.871111 13.314316 48 H 7.910192 7.208848 6.584217 8.263645 12.021827 41 42 43 44 45 41 H 0.000000 42 H 6.295798 0.000000 43 H 10.519968 7.626585 0.000000 44 H 5.995925 4.172430 9.320846 0.000000 45 H 11.720729 9.181147 2.247837 10.061122 0.000000 46 H 8.626438 8.110938 4.808190 7.583992 4.299151 47 H 13.300886 11.089640 4.692288 11.251908 2.445514 48 H 10.690029 10.240277 6.346574 9.117573 4.954871 46 47 48 46 H 0.000000 47 H 4.953640 0.000000 48 H 2.469554 4.304414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701045 0.0615991 0.0586727 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 3072.9878079142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000074 0.000097 -0.000007 Rot= 1.000000 0.000070 -0.000037 -0.000118 Ang= 0.02 deg. B after Tr= 0.004406 -0.005705 -0.004767 Rot= 0.999995 0.002996 0.000474 -0.000781 Ang= 0.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1642 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1649 1000. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483073 A.U. after 9 cycles NFock= 9 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 -0.000071675 -0.000011164 -0.000030515 2 9 0.000001440 0.000006560 -0.000052255 3 9 0.000066448 0.000002685 0.000022527 4 8 0.000106359 0.000042570 -0.000015192 5 7 0.000046037 -0.000140056 -0.000047339 6 7 0.000050305 0.000033030 -0.000038640 7 7 0.000187695 -0.000045598 -0.000066481 8 7 -0.000017881 -0.000071743 -0.000001985 9 7 -0.000009658 -0.000066892 0.000026958 10 6 -0.000040213 0.000085896 0.000017684 11 6 -0.000008797 -0.000094476 -0.000022723 12 6 -0.000036509 0.000064674 0.000020352 13 6 -0.000039245 -0.000007463 -0.000096317 14 6 0.000018553 -0.000023569 -0.000080770 15 6 0.000001077 -0.000014064 0.000134787 16 6 -0.000109068 -0.000048377 0.000105789 17 6 -0.000009770 -0.000012659 -0.000004712 18 6 -0.000168099 -0.000062940 -0.000034342 19 6 0.000163641 -0.000005113 0.000116376 20 6 0.000000078 -0.000005713 0.000046297 21 6 -0.000071721 0.000206252 -0.000014090 22 6 0.000141199 0.000035118 0.000026817 23 6 -0.000099367 0.000030905 -0.000159985 24 6 0.000115963 0.000030131 0.000034126 25 6 -0.000130757 -0.000038636 0.000205716 26 6 -0.000002101 -0.000018486 0.000034948 27 6 0.000005024 0.000033737 -0.000119784 28 6 0.000010248 -0.000022887 0.000054852 29 6 -0.000012547 -0.000010528 0.000011339 30 6 -0.000015242 -0.000040955 -0.000018821 31 6 -0.000029343 0.000116794 -0.000024422 32 1 -0.000013361 0.000044947 -0.000009303 33 1 0.000011023 -0.000034864 -0.000042691 34 1 0.000012279 0.000029950 -0.000000485 35 1 -0.000000784 0.000010940 0.000008914 36 1 0.000024782 0.000001012 0.000015659 37 1 -0.000015981 0.000020891 0.000021273 38 1 -0.000024904 -0.000026342 -0.000002876 39 1 0.000016331 0.000003391 0.000029052 40 1 -0.000030676 -0.000000824 -0.000018367 41 1 -0.000027251 -0.000004900 -0.000004934 42 1 0.000007339 0.000028616 -0.000004472 43 1 0.000027736 -0.000006668 -0.000009025 44 1 0.000015242 -0.000025771 0.000003078 45 1 -0.000054820 0.000019776 -0.000015223 46 1 0.000005205 -0.000006291 0.000015767 47 1 0.000012097 -0.000000728 -0.000003485 48 1 -0.000006330 -0.000000170 -0.000013082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206252 RMS 0.000059699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152712 RMS 0.000036437 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 20 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.35249 -0.00094 0.00000 0.00250 0.00347 Eigenvalues --- 0.00609 0.00726 0.00909 0.01236 0.01354 Eigenvalues --- 0.01499 0.01641 0.01754 0.01780 0.01962 Eigenvalues --- 0.02031 0.02050 0.02103 0.02112 0.02139 Eigenvalues --- 0.02152 0.02154 0.02157 0.02162 0.02185 Eigenvalues --- 0.02193 0.02225 0.02234 0.02278 0.02284 Eigenvalues --- 0.02292 0.02362 0.02416 0.02474 0.02653 Eigenvalues --- 0.02901 0.03402 0.03744 0.04738 0.04835 Eigenvalues --- 0.05408 0.05509 0.05628 0.05705 0.06204 Eigenvalues --- 0.07031 0.07963 0.09242 0.10225 0.11840 Eigenvalues --- 0.13918 0.15690 0.15864 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16030 0.16042 0.16165 0.16623 0.16767 Eigenvalues --- 0.17991 0.19106 0.19224 0.20794 0.21960 Eigenvalues --- 0.22443 0.22777 0.23108 0.23647 0.23862 Eigenvalues --- 0.24159 0.24547 0.24622 0.24880 0.24990 Eigenvalues --- 0.25033 0.25047 0.25405 0.25473 0.25749 Eigenvalues --- 0.26920 0.27677 0.27979 0.28621 0.29519 Eigenvalues --- 0.31235 0.31402 0.33247 0.34518 0.34553 Eigenvalues --- 0.34651 0.34712 0.34956 0.35150 0.35229 Eigenvalues --- 0.35571 0.35638 0.35669 0.35741 0.35779 Eigenvalues --- 0.35799 0.35849 0.36093 0.36181 0.36523 Eigenvalues --- 0.37354 0.40075 0.40528 0.41130 0.41332 Eigenvalues --- 0.42220 0.42784 0.43225 0.44949 0.45391 Eigenvalues --- 0.45774 0.46271 0.46960 0.47453 0.47594 Eigenvalues --- 0.48238 0.48248 0.49067 0.49765 0.51072 Eigenvalues --- 0.51603 0.53263 0.54527 0.57670 0.59613 Eigenvalues --- 0.66195 0.78498 5.23287 RFO step: Lambda=-3.52487421D-01 EMin=-3.52487130D-01 I= 1 Eig= -3.52D-01 Dot1= -1.93D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -9.36D-04 Dot1= -1.63D-05 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 2.09D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.25D-05. Quartic linear search produced a step of 0.00320. Maximum step size ( 0.372) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13751891 RMS(Int)= 0.00480432 Iteration 2 RMS(Cart)= 0.00921897 RMS(Int)= 0.00058539 Iteration 3 RMS(Cart)= 0.00005355 RMS(Int)= 0.00058475 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33079 -0.00002 -0.00000 -0.04161 -0.04188 3.28891 R2 3.25279 0.00009 0.00000 0.05703 0.05699 3.30978 R3 2.57938 -0.00005 -0.00000 -0.01381 -0.01381 2.56556 R4 2.56442 -0.00007 -0.00000 -0.05279 -0.05279 2.51164 R5 2.68135 0.00006 0.00000 0.04885 0.04885 2.73021 R6 1.84173 -0.00002 0.00000 -0.00144 -0.00144 1.84030 R7 2.57224 -0.00004 0.00000 -0.00679 -0.00635 2.56590 R8 2.75904 -0.00010 -0.00000 -0.01526 -0.01526 2.74379 R9 2.54191 0.00014 0.00000 0.08988 0.08999 2.63190 R10 2.45160 0.00002 -0.00000 -0.01476 -0.01482 2.43677 R11 2.61416 -0.00008 -0.00000 -0.02828 -0.02807 2.58609 R12 2.50158 0.00008 0.00000 0.05798 0.05800 2.55958 R13 2.50654 -0.00015 -0.00000 -0.04174 -0.04207 2.46447 R14 2.56663 -0.00008 -0.00000 -0.05870 -0.05897 2.50766 R15 2.18647 -0.00004 0.00000 0.04958 0.04959 2.23606 R16 2.97121 0.00003 0.00000 0.05784 0.05784 3.02904 R17 2.93626 0.00001 -0.00000 0.02367 0.02367 2.95994 R18 2.91737 0.00008 0.00000 0.02223 0.02223 2.93960 R19 2.90851 0.00002 0.00000 0.00662 0.00662 2.91513 R20 2.85789 0.00002 0.00000 0.03638 0.03638 2.89426 R21 2.06212 -0.00002 -0.00000 -0.01319 -0.01319 2.04893 R22 2.06022 -0.00000 -0.00000 -0.01705 -0.01705 2.04317 R23 2.05530 -0.00002 0.00000 0.00664 0.00664 2.06195 R24 2.63720 0.00006 0.00000 0.00781 0.00792 2.64512 R25 2.64415 -0.00002 -0.00000 -0.00137 -0.00135 2.64280 R26 2.05829 -0.00000 -0.00000 -0.00611 -0.00611 2.05218 R27 2.06251 -0.00003 -0.00000 -0.01426 -0.01426 2.04825 R28 2.06350 -0.00002 -0.00000 -0.01489 -0.01489 2.04861 R29 2.61771 -0.00008 -0.00000 -0.05532 -0.05523 2.56248 R30 2.63241 0.00001 0.00000 -0.00761 -0.00769 2.62472 R31 2.04324 -0.00001 0.00000 -0.00127 -0.00127 2.04197 R32 2.59432 -0.00001 0.00000 0.00577 0.00600 2.60032 R33 2.78538 0.00003 0.00000 0.05381 0.05381 2.83919 R34 2.61629 0.00011 0.00000 0.08062 0.08059 2.69688 R35 2.04417 0.00001 0.00000 0.00345 0.00345 2.04761 R36 2.61503 -0.00005 -0.00000 -0.01203 -0.01213 2.60290 R37 2.04510 0.00001 0.00000 0.01054 0.01054 2.05564 R38 2.03889 -0.00002 -0.00000 -0.01554 -0.01554 2.02336 R39 2.03728 0.00001 -0.00000 -0.00240 -0.00240 2.03488 R40 2.65654 -0.00005 0.00000 0.02488 0.02482 2.68136 R41 2.65441 0.00006 0.00000 0.06211 0.06209 2.71650 R42 2.03959 -0.00002 0.00000 -0.00762 -0.00762 2.03197 R43 2.61834 -0.00002 -0.00000 -0.02992 -0.02995 2.58839 R44 2.04584 -0.00002 -0.00000 -0.00951 -0.00951 2.03633 R45 2.62153 -0.00005 -0.00000 -0.03693 -0.03690 2.58463 R46 2.04361 -0.00001 -0.00000 -0.01892 -0.01892 2.02469 R47 2.65400 0.00005 0.00000 0.03816 0.03819 2.69219 R48 2.04602 0.00001 0.00000 0.01067 0.01067 2.05668 R49 2.65082 0.00001 -0.00000 0.01039 0.01044 2.66126 R50 2.04627 0.00001 0.00000 0.01744 0.01744 2.06371 R51 2.69853 -0.00002 -0.00000 -0.02009 -0.02009 2.67844 A1 1.55902 -0.00002 0.00000 -0.00103 -0.00265 1.55637 A2 1.88902 -0.00002 -0.00000 0.00044 0.00044 1.88946 A3 2.10580 -0.00005 0.00000 0.03192 0.03157 2.13737 A4 1.90577 0.00001 -0.00000 -0.05167 -0.05198 1.85379 A5 2.27161 0.00005 -0.00000 0.01994 0.01971 2.29132 A6 1.96571 -0.00003 0.00000 -0.00856 -0.00968 1.95602 A7 1.79828 -0.00012 0.00000 -0.01284 -0.01303 1.78525 A8 1.79880 -0.00005 0.00000 -0.02641 -0.02820 1.77061 A9 1.87130 0.00001 -0.00000 -0.02992 -0.03012 1.84118 A10 1.90257 -0.00002 -0.00000 0.00748 0.00775 1.91032 A11 1.92496 0.00002 0.00000 0.02474 0.02423 1.94919 A12 1.92212 -0.00003 0.00000 0.04770 0.04769 1.96982 A13 1.90863 -0.00002 -0.00000 -0.03264 -0.03243 1.87619 A14 1.93327 0.00004 -0.00000 -0.01710 -0.01673 1.91654 A15 1.94961 0.00005 0.00000 -0.02186 -0.02163 1.92798 A16 1.98287 -0.00004 0.00000 0.04339 0.04326 2.02613 A17 1.85367 -0.00003 -0.00000 0.00285 0.00281 1.85647 A18 1.92281 -0.00002 0.00000 -0.01962 -0.01939 1.90342 A19 1.88715 0.00001 -0.00000 0.00794 0.00782 1.89498 A20 1.86187 0.00003 -0.00000 -0.01259 -0.01284 1.84903 A21 1.96113 0.00001 0.00000 0.05576 0.05587 2.01700 A22 1.88610 0.00002 0.00000 0.02788 0.02867 1.91477 A23 1.87170 -0.00002 -0.00000 -0.05430 -0.05430 1.81740 A24 1.89788 -0.00005 -0.00000 -0.05464 -0.05514 1.84274 A25 1.94444 0.00003 0.00000 0.01116 0.01164 1.95608 A26 1.90097 0.00001 0.00000 0.01493 0.01510 1.91607 A27 2.15157 -0.00003 -0.00000 -0.09364 -0.09370 2.05786 A28 2.10914 0.00002 0.00000 0.04059 0.04053 2.14966 A29 2.02244 0.00002 0.00000 0.05308 0.05321 2.07565 A30 1.93439 -0.00001 -0.00000 -0.02832 -0.02852 1.90586 A31 1.93250 0.00001 -0.00000 -0.00977 -0.00993 1.92257 A32 1.91408 -0.00004 -0.00000 -0.01768 -0.01782 1.89626 A33 1.89906 0.00001 0.00000 0.01412 0.01389 1.91295 A34 1.89488 0.00003 0.00000 0.03145 0.03128 1.92615 A35 1.88791 0.00001 0.00000 0.01222 0.01211 1.90002 A36 1.97689 0.00002 0.00000 0.02018 0.01871 1.99560 A37 2.10005 0.00010 0.00000 0.06802 0.06827 2.16831 A38 2.20559 -0.00013 -0.00000 -0.08959 -0.08914 2.11645 A39 2.08516 -0.00001 0.00000 -0.01703 -0.01713 2.06803 A40 2.03236 0.00003 0.00000 0.04876 0.04866 2.08102 A41 2.16567 -0.00002 -0.00000 -0.03173 -0.03154 2.13412 A42 2.13608 0.00000 -0.00000 -0.01086 -0.01093 2.12515 A43 2.06489 -0.00003 -0.00000 -0.04130 -0.04127 2.02361 A44 2.08218 0.00003 0.00000 0.05220 0.05223 2.13442 A45 1.99578 0.00006 0.00000 0.02491 0.02442 2.02020 A46 2.08257 0.00004 0.00000 0.01682 0.01702 2.09959 A47 2.20484 -0.00011 -0.00000 -0.04171 -0.04152 2.16332 A48 2.04275 0.00001 -0.00000 -0.01358 -0.01351 2.02924 A49 2.11254 0.00003 0.00000 0.02024 0.02020 2.13274 A50 2.12789 -0.00004 -0.00000 -0.00666 -0.00670 2.12119 A51 2.06388 -0.00000 -0.00000 -0.03308 -0.03328 2.03061 A52 2.11843 0.00003 0.00000 0.02931 0.02940 2.14783 A53 2.10087 -0.00002 0.00000 0.00378 0.00388 2.10474 A54 1.92581 0.00004 0.00000 0.04696 0.04617 1.97198 A55 2.14706 0.00000 0.00000 0.01487 0.01526 2.16232 A56 2.21030 -0.00004 -0.00000 -0.06185 -0.06147 2.14884 A57 1.92732 -0.00004 -0.00000 -0.03644 -0.03789 1.88943 A58 2.10119 0.00005 0.00000 0.05758 0.05676 2.15795 A59 2.25468 -0.00000 -0.00000 -0.02123 -0.02172 2.23296 A60 2.06566 -0.00001 -0.00000 -0.02603 -0.02597 2.03969 A61 2.08198 0.00001 -0.00000 -0.01015 -0.01009 2.07189 A62 2.13554 -0.00000 0.00000 0.03618 0.03605 2.17159 A63 2.12211 -0.00012 -0.00000 -0.05030 -0.05026 2.07185 A64 2.09404 0.00005 0.00000 0.01556 0.01560 2.10964 A65 2.06704 0.00007 0.00000 0.03474 0.03466 2.10170 A66 1.99609 0.00013 -0.00000 0.04463 0.04201 2.03810 A67 2.12744 -0.00009 0.00000 -0.02836 -0.02948 2.09796 A68 2.15965 -0.00004 0.00000 -0.01597 -0.01727 2.14238 A69 2.11262 -0.00002 -0.00000 -0.01464 -0.01475 2.09787 A70 2.10234 -0.00004 0.00000 -0.01224 -0.01221 2.09013 A71 2.06822 0.00006 -0.00000 0.02691 0.02694 2.09516 A72 2.11244 -0.00004 -0.00000 -0.03536 -0.03537 2.07707 A73 2.07894 0.00001 0.00000 0.00647 0.00645 2.08539 A74 2.09181 0.00003 0.00000 0.02889 0.02887 2.12068 A75 2.09301 -0.00004 -0.00000 -0.01795 -0.01798 2.07503 A76 2.09649 0.00003 0.00000 0.01616 0.01614 2.11263 A77 2.09368 0.00001 0.00000 0.00181 0.00179 2.09548 A78 2.09297 -0.00002 0.00000 0.00347 0.00356 2.09653 A79 2.09716 0.00000 -0.00000 -0.01339 -0.01343 2.08372 A80 2.09306 0.00002 0.00000 0.00991 0.00987 2.10292 A81 2.08830 0.00005 0.00000 0.02975 0.02983 2.11812 A82 2.09692 -0.00003 -0.00000 -0.03161 -0.03165 2.06527 A83 2.09796 -0.00002 0.00000 0.00186 0.00181 2.09978 A84 3.14202 -0.00007 0.00000 -0.07612 -0.07612 3.06590 A85 3.13981 0.00010 -0.00001 0.20777 0.20777 3.34758 D1 0.00922 0.00001 0.00000 0.09521 0.09647 0.10569 D2 3.11422 0.00001 -0.00000 0.05464 0.05304 -3.11592 D3 -0.00489 -0.00001 0.00000 -0.08859 -0.08760 -0.09248 D4 3.13803 0.00000 0.00000 -0.01655 -0.01354 3.12449 D5 -2.77429 -0.00001 -0.00000 -0.01824 -0.01828 -2.79257 D6 -0.69389 -0.00005 -0.00000 0.02567 0.02539 -0.66851 D7 1.43226 0.00001 -0.00000 0.02501 0.02532 1.45758 D8 -3.14037 -0.00002 0.00000 0.02913 0.02719 -3.11318 D9 -0.00299 -0.00003 0.00000 0.07070 0.06766 0.06467 D10 -1.00586 0.00001 0.00000 -0.04523 -0.04589 -1.05176 D11 1.08811 -0.00003 0.00000 -0.06045 -0.05968 1.02843 D12 3.13497 -0.00002 0.00000 -0.05715 -0.05673 3.07823 D13 2.14093 0.00002 0.00000 -0.09641 -0.09743 2.04350 D14 -2.04829 -0.00002 0.00000 -0.11163 -0.11121 -2.15950 D15 -0.00143 -0.00001 0.00000 -0.10833 -0.10826 -0.10969 D16 -0.00073 0.00004 -0.00000 -0.01632 -0.01654 -0.01727 D17 -3.13738 0.00002 -0.00000 -0.01149 -0.01091 3.13489 D18 3.13613 0.00003 -0.00000 0.03047 0.02890 -3.11815 D19 -0.00052 0.00001 -0.00000 0.03531 0.03453 0.03401 D20 -0.01085 -0.00000 -0.00000 -0.07356 -0.07459 -0.08544 D21 -3.11322 -0.00001 0.00000 -0.03421 -0.03643 3.13353 D22 0.00710 -0.00000 0.00000 0.00302 0.00140 0.00850 D23 -3.13581 0.00000 -0.00000 0.01559 0.01512 -3.12070 D24 0.00584 0.00001 -0.00000 -0.10409 -0.10645 -0.10061 D25 -3.13887 0.00001 -0.00000 -0.00010 -0.00163 -3.14051 D26 0.00401 -0.00003 0.00000 -0.04422 -0.04388 -0.03987 D27 3.14044 -0.00001 -0.00000 -0.04899 -0.04920 3.09124 D28 -0.00630 0.00001 -0.00000 0.09541 0.09558 0.08928 D29 3.13848 0.00001 -0.00000 -0.01074 -0.01212 3.12636 D30 -0.91994 -0.00000 -0.00000 -0.00228 -0.00265 -0.92258 D31 1.26834 -0.00003 0.00000 -0.01205 -0.01266 1.25568 D32 -2.97369 -0.00003 -0.00000 -0.00181 -0.00215 -2.97584 D33 -2.98771 0.00003 -0.00000 -0.02003 -0.01996 -3.00767 D34 -0.79943 0.00001 0.00000 -0.02981 -0.02998 -0.82941 D35 1.24172 0.00001 -0.00000 -0.01957 -0.01947 1.22225 D36 1.16720 0.00001 -0.00000 -0.00816 -0.00765 1.15955 D37 -2.92771 -0.00001 0.00000 -0.01793 -0.01766 -2.94537 D38 -0.88656 -0.00001 -0.00000 -0.00769 -0.00715 -0.89371 D39 1.14057 0.00002 0.00000 0.04095 0.04015 1.18072 D40 -0.94655 0.00002 0.00000 0.00775 0.00788 -0.93867 D41 -3.04180 0.00002 0.00000 0.01780 0.01767 -3.02413 D42 -3.09414 -0.00000 0.00000 0.03667 0.03635 -3.05779 D43 1.10193 -0.00000 0.00000 0.00347 0.00408 1.10601 D44 -0.99333 0.00000 0.00000 0.01352 0.01387 -0.97946 D45 -0.98054 -0.00002 0.00000 0.01613 0.01566 -0.96488 D46 -3.06766 -0.00002 0.00000 -0.01707 -0.01661 -3.08427 D47 1.12027 -0.00002 0.00000 -0.00701 -0.00682 1.11345 D48 -3.10378 -0.00001 0.00000 -0.00561 -0.00588 -3.10965 D49 0.04738 -0.00001 0.00000 -0.01027 -0.01045 0.03694 D50 1.12566 -0.00002 0.00000 0.03589 0.03622 1.16188 D51 -2.00636 -0.00001 0.00000 0.03123 0.03164 -1.97472 D52 -0.99589 0.00001 0.00000 0.00893 0.00874 -0.98716 D53 2.15527 0.00001 0.00000 0.00426 0.00417 2.15944 D54 1.12870 -0.00001 0.00000 0.02384 0.02394 1.15264 D55 -0.98052 -0.00002 0.00000 0.03148 0.03153 -0.94899 D56 -3.06260 -0.00001 0.00000 0.03366 0.03377 -3.02883 D57 -1.09241 0.00002 0.00000 -0.00145 -0.00155 -1.09396 D58 3.08155 0.00001 0.00000 0.00619 0.00604 3.08759 D59 0.99948 0.00002 0.00000 0.00837 0.00828 1.00775 D60 -3.12096 -0.00001 0.00000 0.01980 0.01984 -3.10111 D61 1.05301 -0.00001 0.00000 0.02744 0.02743 1.08044 D62 -1.02907 -0.00001 0.00000 0.02962 0.02967 -0.99940 D63 1.92406 -0.00003 -0.00000 0.04123 0.04144 1.96550 D64 -1.25928 -0.00002 -0.00000 -0.00195 -0.00211 -1.26139 D65 -2.15662 -0.00001 -0.00000 0.02970 0.02973 -2.12689 D66 0.94323 -0.00000 -0.00000 -0.01348 -0.01383 0.92940 D67 -0.11230 0.00001 -0.00000 0.02171 0.02203 -0.09027 D68 2.98754 0.00001 -0.00000 -0.02147 -0.02152 2.96602 D69 0.00645 -0.00000 -0.00000 0.00616 0.00623 0.01268 D70 -3.13583 0.00001 -0.00000 0.00033 0.00048 -3.13534 D71 3.13891 -0.00000 0.00000 0.01060 0.01058 -3.13369 D72 -0.00337 0.00000 0.00000 0.00476 0.00484 0.00147 D73 3.13573 -0.00000 0.00000 -0.00205 -0.00192 3.13380 D74 0.00326 -0.00001 -0.00000 -0.00733 -0.00710 -0.00384 D75 0.00303 0.00000 -0.00000 -0.00560 -0.00577 -0.00275 D76 -3.12943 -0.00000 -0.00000 -0.01088 -0.01095 -3.14039 D77 -3.14060 0.00000 -0.00000 -0.00913 -0.00911 3.13348 D78 0.00141 0.00000 -0.00000 -0.00541 -0.00539 -0.00398 D79 0.00166 -0.00000 -0.00000 -0.00343 -0.00330 -0.00164 D80 -3.13951 -0.00000 -0.00000 0.00028 0.00041 -3.13910 D81 -0.00107 -0.00000 0.00000 0.00525 0.00519 0.00411 D82 -3.14035 0.00000 0.00000 0.00014 0.00004 -3.14031 D83 3.13130 -0.00000 0.00000 0.01011 0.01020 3.14150 D84 -0.00798 0.00000 0.00000 0.00500 0.00505 -0.00293 D85 0.00005 0.00001 -0.00000 0.06902 0.06882 0.06887 D86 3.14017 -0.00000 -0.00000 -0.01108 -0.00929 3.13088 D87 -3.14011 0.00000 0.00000 0.05536 0.05449 -3.08563 D88 0.00000 -0.00001 -0.00000 -0.02474 -0.02362 -0.02362 D89 -3.10418 -0.00003 -0.00000 -0.08843 -0.08879 3.09022 D90 0.03820 -0.00003 -0.00000 -0.08675 -0.08707 -0.04888 D91 0.03592 -0.00002 -0.00000 -0.07415 -0.07384 -0.03791 D92 -3.10489 -0.00002 -0.00000 -0.07247 -0.07212 3.10618 D93 -3.14131 -0.00000 -0.00000 -0.00157 -0.00157 3.14030 D94 0.00055 0.00000 0.00000 0.00271 0.00273 0.00328 D95 -0.00014 -0.00000 -0.00000 -0.00532 -0.00525 -0.00539 D96 -3.14146 0.00000 -0.00000 -0.00103 -0.00095 3.14077 D97 3.14104 0.00001 -0.00000 0.00068 0.00073 -3.14141 D98 -0.00082 0.00000 -0.00000 -0.00365 -0.00364 -0.00446 D99 -0.00284 0.00000 0.00000 0.00577 0.00578 0.00294 D100 3.13848 -0.00000 0.00000 0.00145 0.00140 3.13989 D101 -3.13994 -0.00000 -0.00000 -0.00544 -0.00551 3.13774 D102 0.00468 -0.00002 -0.00000 -0.01522 -0.01521 -0.01053 D103 0.00088 -0.00000 -0.00000 -0.00711 -0.00722 -0.00634 D104 -3.13769 -0.00001 -0.00000 -0.01689 -0.01692 3.12858 D105 3.14035 0.00001 0.00000 0.00514 0.00506 -3.13778 D106 -0.00102 0.00000 0.00000 -0.00596 -0.00590 -0.00692 D107 -0.00049 0.00000 0.00000 0.00681 0.00684 0.00635 D108 3.14133 -0.00000 -0.00000 -0.00429 -0.00412 3.13721 D109 -0.00062 0.00000 0.00000 0.00796 0.00781 0.00719 D110 -3.14094 -0.00000 -0.00000 -0.00338 -0.00350 3.13874 D111 3.13801 0.00001 0.00000 0.01748 0.01747 -3.12771 D112 -0.00231 0.00001 0.00000 0.00615 0.00615 0.00384 D113 -0.00017 -0.00000 0.00000 -0.00735 -0.00721 -0.00739 D114 -3.14103 -0.00000 -0.00000 -0.00334 -0.00326 3.13889 D115 3.14120 0.00000 0.00000 0.00383 0.00397 -3.13802 D116 0.00034 0.00000 0.00000 0.00784 0.00793 0.00826 D117 -0.00006 -0.00000 0.00000 -0.00827 -0.00829 -0.00835 D118 3.14114 -0.00000 0.00000 -0.01344 -0.01332 3.12782 D119 3.14027 0.00000 0.00000 0.00305 0.00292 -3.14000 D120 -0.00171 -0.00000 0.00000 -0.00212 -0.00211 -0.00383 D121 0.00045 0.00000 -0.00000 0.00798 0.00809 0.00854 D122 -3.14075 0.00000 -0.00000 0.01316 0.01323 -3.12753 D123 3.14131 0.00000 -0.00000 0.00397 0.00408 -3.13779 D124 0.00011 0.00000 -0.00000 0.00915 0.00922 0.00933 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.617127 0.001800 NO RMS Displacement 0.135710 0.001200 NO Predicted change in Energy=-5.091492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.825833 -1.842982 2.561586 2 9 0 -3.411258 -1.033034 1.731571 3 9 0 -6.933441 -1.336939 -1.347672 4 8 0 -0.827621 0.370990 -1.283000 5 7 0 -2.254158 2.161961 0.747380 6 7 0 1.544315 -1.066243 0.233032 7 7 0 -1.933181 2.987616 -0.281662 8 7 0 -3.727231 3.859709 0.829960 9 7 0 8.815965 0.634696 -1.533561 10 6 0 -1.576286 -0.130055 -0.153489 11 6 0 -0.875625 -1.515884 0.243810 12 6 0 -1.540805 0.923800 1.004753 13 6 0 -3.051160 -0.444237 -0.535365 14 6 0 -0.770245 -2.439402 -0.987325 15 6 0 0.500323 -1.408850 0.907920 16 6 0 -3.906048 -0.901769 0.474140 17 6 0 -3.553851 -0.296504 -1.832016 18 6 0 2.668317 -1.020683 1.012349 19 6 0 -5.205650 -1.208767 0.238471 20 6 0 -4.874446 -0.594420 -2.142547 21 6 0 -3.356217 2.735443 1.376915 22 6 0 2.491227 -1.349508 2.336727 23 6 0 -5.661714 -1.038013 -1.103001 24 6 0 3.987062 -0.615058 0.417628 25 6 0 -2.810302 4.006660 -0.117966 26 6 0 5.117827 -0.518123 1.269272 27 6 0 4.105908 -0.326623 -0.985623 28 6 0 6.335902 -0.155331 0.758585 29 6 0 5.325827 0.034833 -1.487441 30 6 0 6.441550 0.129279 -0.633339 31 6 0 7.703828 0.520020 -1.146091 32 1 0 -1.523192 -1.987172 0.974658 33 1 0 -0.493880 1.134523 1.173686 34 1 0 -1.993083 0.541357 1.921137 35 1 0 -0.090862 -1.995997 -1.709237 36 1 0 -1.746272 -2.571355 -1.439841 37 1 0 -0.399816 -3.405881 -0.664954 38 1 0 -0.994921 1.327263 -1.359953 39 1 0 -2.852438 0.058484 -2.573382 40 1 0 -5.866902 -1.560698 1.021395 41 1 0 -5.287149 -0.488475 -3.143426 42 1 0 -3.846588 2.308980 2.227853 43 1 0 3.234802 -1.387176 3.114671 44 1 0 -2.805377 4.839223 -0.798429 45 1 0 5.014026 -0.725074 2.321685 46 1 0 3.243230 -0.408495 -1.615717 47 1 0 7.211647 -0.074145 1.399666 48 1 0 5.423730 0.252870 -2.553034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.392935 0.000000 3 F 8.703144 4.688270 0.000000 4 O 4.734600 4.211188 6.340524 0.000000 5 N 5.368172 3.537727 6.207031 3.060234 0.000000 6 N 2.557676 5.177299 8.628109 3.160708 5.011413 7 N 6.247472 4.733228 6.696324 3.011922 1.357814 8 N 7.499975 4.985146 6.482824 5.004348 2.249247 9 N 9.314039 12.765085 15.873427 9.650444 11.405387 10 C 4.009480 2.781356 5.619764 1.444764 2.554294 11 C 2.893794 2.979264 6.265938 2.427704 3.959859 12 C 3.959772 2.802866 6.302807 2.459278 1.451949 13 C 5.155451 2.369673 4.065571 2.483482 3.012128 14 C 3.936744 4.042922 6.271385 2.826486 5.136511 15 C 1.740414 4.014985 7.768765 3.119519 4.512608 16 C 5.256806 1.357638 3.559983 3.766188 3.491396 17 C 6.393510 3.641698 3.569135 2.859947 3.792959 18 C 2.543828 6.121982 9.892598 4.407603 5.867725 19 C 6.494450 2.340956 2.348944 4.896698 4.509114 20 C 7.495396 4.164384 2.328653 4.248251 4.776529 21 C 6.313079 3.785529 6.066646 4.365729 1.392742 22 C 1.751461 5.941859 10.119255 5.203584 6.113519 23 C 7.494361 3.619306 1.329102 5.038466 5.027443 24 C 4.012197 7.525708 11.085792 5.200538 6.839108 25 C 7.390521 5.401894 6.860503 4.301910 2.112116 26 C 4.674028 8.557110 12.359285 6.530923 7.861385 27 C 5.063688 8.024335 11.091396 4.991473 7.046048 28 C 6.038198 9.834846 13.487327 7.467338 8.897140 29 C 6.338041 9.372248 12.336569 6.166013 8.183842 30 C 6.755268 10.199098 13.474067 7.302146 9.036234 31 C 8.163177 11.586114 14.755968 8.533848 10.268529 32 H 2.838495 2.246795 5.923413 3.337929 4.219156 33 H 3.540261 3.677042 7.343931 2.594161 2.082293 34 H 3.747204 2.127407 6.214519 3.413769 2.017975 35 H 4.370775 4.877652 6.883747 2.515376 5.291827 36 H 4.812242 3.898264 5.332823 3.086408 5.238909 37 H 3.788856 4.521340 6.887299 3.850942 6.036070 38 H 5.361350 4.578997 6.508775 0.973842 2.592923 39 H 6.596450 4.476194 4.483767 2.421286 3.976181 40 H 6.873469 2.610166 2.607690 5.868221 5.194728 41 H 8.470561 5.251772 2.579710 4.907877 5.600198 42 H 6.259528 3.406592 5.967057 5.019568 2.179277 43 H 2.513324 6.797683 11.104423 6.239707 6.951915 44 H 8.314281 6.422725 7.448997 4.910340 3.140239 45 H 4.341455 8.451538 12.513215 6.951256 7.977463 46 H 5.035020 7.475065 10.222450 4.158139 6.512507 47 H 6.727367 10.671257 14.464648 8.486735 9.748185 48 H 7.189756 9.902949 12.517191 6.380150 8.572475 6 7 8 9 10 6 N 0.000000 7 N 5.365787 0.000000 8 N 7.239512 2.283608 0.000000 9 N 7.674043 11.074639 13.165056 0.000000 10 C 3.280854 3.140650 4.638099 10.511343 0.000000 11 C 2.461382 4.655756 6.113283 10.085185 1.602901 12 C 3.751506 2.463363 3.664775 10.667207 1.566332 13 C 4.700609 3.618268 4.565648 11.957807 1.555568 14 C 2.955000 5.594900 7.192016 10.081859 2.584196 15 C 1.289486 5.163910 6.755443 8.904314 2.659739 16 C 5.458172 4.426145 4.778102 12.970783 2.533229 17 C 5.554118 3.976885 4.938652 12.408407 2.599216 18 C 1.368499 6.238166 8.047020 6.856785 4.490997 19 C 6.751472 5.346890 5.312724 14.252864 3.806512 20 C 6.860503 4.994489 5.476419 13.758959 3.879413 21 C 6.306862 2.199888 1.304142 12.690391 3.704237 22 C 2.324309 6.726217 8.250788 7.675839 4.922692 23 C 7.328891 5.548175 5.609478 14.580347 4.291466 24 C 2.490915 6.965454 8.927703 5.356055 5.613577 25 C 6.694792 1.354470 1.326995 12.187868 4.316998 26 C 3.760879 8.025728 9.878940 4.781327 6.854633 27 C 2.931538 6.924618 9.065307 4.838285 5.746166 28 C 4.905636 8.907186 10.834772 3.468254 7.964624 29 C 4.297933 7.928810 10.097420 3.541614 7.031769 30 C 5.114957 8.856065 10.929843 2.589148 8.036368 31 C 6.508287 9.985399 12.071761 1.183272 9.355660 32 H 3.287510 5.147325 6.250180 10.957350 2.173572 33 H 3.143635 2.761083 4.242564 9.708358 2.128886 34 H 4.236421 3.292430 3.899923 11.348091 2.220042 35 H 2.703823 5.501682 7.345746 9.288863 2.847556 36 H 3.986456 5.681415 7.101745 11.038496 2.764695 37 H 3.171740 6.585965 8.129899 10.100067 3.518055 38 H 3.835909 2.190848 4.321403 9.836832 1.979222 39 H 5.335955 3.831035 5.176612 11.728805 2.742260 40 H 7.469414 6.152990 5.830579 15.064333 4.672951 41 H 7.642198 5.614446 6.093262 14.239066 4.778984 42 H 6.665829 3.227900 2.091199 13.315093 4.095602 43 H 3.356276 7.575087 9.012193 7.539456 5.950445 44 H 7.406637 2.110977 2.112087 12.380390 5.159491 45 H 4.064205 8.296094 9.982738 5.582708 7.064896 46 H 2.595538 6.333127 8.531484 5.670130 5.044142 47 H 5.870600 9.789235 11.638678 3.417618 8.924303 48 H 4.955006 8.170808 10.401635 3.562636 7.409769 11 12 13 14 15 11 C 0.000000 12 C 2.640750 0.000000 13 C 2.547252 2.554342 0.000000 14 C 1.542622 3.984127 3.063907 0.000000 15 C 1.531578 3.101103 3.953047 2.503664 0.000000 16 C 3.100589 3.034572 1.399738 3.785955 4.456613 17 C 3.601227 3.686293 1.398509 3.613029 5.018056 18 C 3.659973 4.636570 5.953161 4.223171 2.204944 19 C 4.340906 4.308842 2.413535 4.763387 5.748593 20 C 4.747038 4.829457 2.435151 4.645747 6.233521 21 C 5.050846 2.591578 3.722934 6.249472 5.680495 22 C 3.967830 4.816572 6.307652 4.782718 2.451267 23 C 4.994888 5.027248 2.736744 5.089572 6.492459 24 C 4.948477 5.768025 7.104502 5.285272 3.609410 25 C 5.862794 3.517975 4.476910 6.816842 6.429653 26 C 6.161863 6.818100 8.366273 6.591884 4.716494 27 C 5.267022 6.116414 7.172182 5.314199 4.213902 28 C 7.356780 7.954096 9.480227 7.665671 5.970561 29 C 6.622685 7.358799 8.444517 6.598033 5.577407 30 C 7.550961 8.187344 9.510525 7.663774 6.327678 31 C 8.926575 9.500126 10.815385 8.977377 7.734985 32 H 1.084249 2.911181 2.644901 2.149609 2.105593 33 H 2.834618 1.081201 3.457315 4.185605 2.743687 34 H 2.879996 1.091136 2.850495 4.340438 3.323701 35 H 2.158877 4.241850 3.542499 1.085968 2.746589 36 H 2.169499 4.270172 2.654324 1.083887 3.451172 37 H 2.150427 4.778694 3.977154 1.084077 2.696723 38 H 3.266462 2.460205 2.836597 3.791714 3.855557 39 H 3.784573 3.907966 2.108491 3.618085 5.051093 40 H 5.051683 4.988800 3.405640 5.548242 6.370046 41 H 5.656013 5.765154 3.435635 5.371900 7.124277 42 H 5.233797 2.954883 3.980990 6.507564 5.870274 43 H 5.015379 5.709535 7.329749 5.828718 3.513915 44 H 6.722916 4.492343 5.295712 7.560148 7.271706 45 H 6.295311 6.886139 8.560890 6.880862 4.779101 46 H 4.652861 5.615057 6.386531 4.541744 3.859144 47 H 8.295697 8.818008 10.450193 8.660414 6.860403 48 H 7.115665 7.849378 8.739606 6.932899 6.243353 16 17 18 19 20 16 C 0.000000 17 C 2.410134 0.000000 18 C 6.597430 6.879697 0.000000 19 C 1.356006 2.801353 7.914141 0.000000 20 C 2.807011 1.388940 8.187084 2.481202 0.000000 21 C 3.787694 4.419163 7.108896 4.502583 5.077364 22 C 6.677935 7.418234 1.376032 7.978997 8.653739 23 C 2.363958 2.350400 8.594441 1.427129 1.377396 24 C 7.898518 7.875770 1.502435 9.213606 9.223950 25 C 5.063983 4.691274 7.521108 5.750254 5.434111 26 C 9.066958 9.212226 2.513697 10.397774 10.558970 27 C 8.164138 7.706439 2.557397 9.433011 9.058529 28 C 10.273053 10.224400 3.776825 11.601192 11.587980 29 C 9.484331 8.892536 3.798081 10.744176 10.240639 30 C 10.457646 10.076020 4.274107 11.756177 11.439110 31 C 11.808296 11.308074 5.691133 13.098104 12.666802 32 H 2.665824 3.854783 4.301659 3.835151 4.784102 33 H 4.034693 4.521671 3.830200 5.344756 5.759862 34 H 2.799258 4.150200 4.999452 4.026771 5.109380 35 H 4.529913 3.859487 3.996416 5.529407 5.003484 36 H 3.333987 2.931909 5.282653 4.079297 3.766635 37 H 4.456655 4.580196 4.232725 5.360926 5.487250 38 H 4.099652 3.067179 4.955803 5.168815 4.399549 39 H 3.364457 1.080565 6.670892 3.879440 2.168045 40 H 2.139772 3.884629 8.552290 1.083550 3.453866 41 H 3.894231 2.181965 8.991282 3.458712 1.087799 42 H 3.658956 4.832885 7.416744 4.263712 5.346646 43 H 7.628877 8.470248 2.207936 8.918834 9.696738 44 H 5.982466 5.291900 8.220630 6.588980 5.967594 45 H 9.111113 9.531287 2.702610 10.441050 10.850269 46 H 7.464783 6.801443 2.758991 8.686887 8.136877 47 H 11.186809 11.242293 4.657015 12.522979 12.605221 48 H 9.876321 9.023228 4.682541 11.086595 10.341123 21 22 23 24 25 21 C 0.000000 22 C 7.197267 0.000000 23 C 5.069937 8.854332 0.000000 24 C 8.128336 2.541630 9.777018 0.000000 25 C 2.036833 7.925923 5.877888 8.237190 0.000000 26 C 9.077813 2.954605 11.049726 1.418916 9.233272 27 C 8.404829 3.832949 9.794197 1.437509 8.207566 28 C 10.132921 4.324132 12.173225 2.417571 10.086801 29 C 9.532876 4.957381 11.046485 2.417424 9.156826 30 C 10.335834 5.158795 12.168490 2.771838 10.044723 31 C 11.558471 6.541893 13.456115 4.189029 11.124775 32 H 5.081819 4.286887 4.727043 5.705776 6.227078 33 H 3.285913 4.053879 6.050597 4.869445 3.909392 34 H 2.639759 4.884375 5.009857 6.273752 4.102940 35 H 6.524829 4.843032 5.685037 4.802084 6.779335 36 H 6.219979 5.806184 4.218445 6.336278 6.793364 37 H 7.115153 4.647245 5.786731 5.310874 7.813796 38 H 3.879322 5.743150 5.238273 5.634941 3.466599 39 H 4.798411 7.392318 3.355050 7.495236 4.649617 40 H 4.988663 8.463629 2.197353 9.917630 6.452629 41 H 5.878403 9.553878 2.146072 9.935196 5.957719 42 H 1.070714 7.318762 5.058817 8.555290 3.075528 43 H 7.966010 1.076811 9.851836 2.904496 8.722769 44 H 3.075946 8.728322 6.541661 8.795750 1.075275 45 H 9.106522 2.598974 11.215963 2.166147 9.463684 46 H 7.898917 4.131928 8.941878 2.174960 7.640818 47 H 10.934992 4.978655 13.149745 3.413932 10.926831 48 H 9.934543 5.922580 11.254156 3.412059 9.371221 26 27 28 29 30 26 C 0.000000 27 C 2.478952 0.000000 28 C 1.369718 2.836278 0.000000 29 C 2.819307 1.367726 2.470030 0.000000 30 C 2.406513 2.405655 1.424646 1.408279 0.000000 31 C 3.687699 3.699673 2.440310 2.450881 1.417370 32 H 6.807939 6.187640 8.072651 7.553773 8.396556 33 H 5.850780 5.287306 6.962898 6.493065 7.237129 34 H 7.218896 6.811779 8.438536 8.089586 8.822596 35 H 6.179488 4.574200 7.126113 5.789126 6.953184 36 H 7.659694 6.284358 8.717327 7.537179 8.659348 37 H 6.521101 5.466828 7.613307 6.730378 7.700822 38 H 6.905357 5.375306 7.773497 6.452788 7.567314 39 H 8.866994 7.147577 9.776160 8.250081 9.494577 40 H 11.036878 10.247341 12.286275 11.580896 12.533642 41 H 11.302048 9.639078 12.265072 10.754134 12.010185 42 H 9.448392 8.973016 10.578973 10.154228 10.898775 43 H 2.776064 4.323888 4.084777 5.251088 5.160470 44 H 9.785382 8.630578 10.532467 9.469603 10.378656 45 H 1.077579 3.452786 2.124911 3.896681 3.391152 46 H 3.442281 1.071418 3.907176 2.133121 3.388735 47 H 2.144342 3.924151 1.088350 3.450157 2.183470 48 H 3.911270 2.128202 3.459119 1.092068 2.176342 31 32 33 34 35 31 C 0.000000 32 H 9.793951 0.000000 33 H 8.541744 3.293035 0.000000 34 H 10.170468 2.740452 1.777116 0.000000 35 H 8.210034 3.042193 4.274789 4.820396 0.000000 36 H 9.947225 2.494161 4.704524 4.587598 1.773131 37 H 9.017385 2.441933 4.899461 4.980668 1.781503 38 H 8.738742 4.088393 2.589887 3.518455 3.461701 39 H 10.662313 4.305832 4.556443 4.601343 3.548794 40 H 13.899356 4.364846 6.013051 4.498293 6.403786 41 H 13.182256 5.776857 6.651842 6.128721 5.597403 42 H 12.165360 5.042379 3.705573 2.579544 6.938226 43 H 6.462482 5.251492 4.901985 5.698644 5.890738 44 H 11.367488 7.168508 4.791353 5.150487 7.410695 45 H 4.561882 6.792834 5.925625 7.131891 6.627478 46 H 4.580352 5.649871 4.911992 6.389877 3.693924 47 H 2.660104 8.951967 7.803018 9.240012 8.166115 48 H 2.692528 8.106918 7.048677 8.666634 6.014991 36 37 38 39 40 36 H 0.000000 37 H 1.763471 0.000000 38 H 3.971163 4.820771 0.000000 39 H 3.069946 4.653953 2.555891 0.000000 40 H 4.904967 6.011448 6.143886 4.962980 0.000000 41 H 4.447291 6.208068 4.990080 2.559675 4.339528 42 H 6.456080 7.273803 4.687017 5.394898 4.528976 43 H 6.852515 5.618825 6.729116 8.455671 9.340929 44 H 7.513307 8.589895 3.990855 5.099818 7.324185 45 H 7.953582 6.739171 7.339891 9.298221 10.990161 46 H 5.440958 4.812489 4.586959 6.188081 9.553870 47 H 9.723332 8.561396 8.770815 10.820744 13.168196 48 H 7.786165 7.131970 6.616407 8.278475 11.980982 41 42 43 44 45 41 H 0.000000 42 H 6.225079 0.000000 43 H 10.611084 8.037045 0.000000 44 H 6.327920 4.079784 9.516521 0.000000 45 H 11.663517 9.366150 2.057387 10.091561 0.000000 46 H 8.666467 8.510183 4.830576 8.049357 4.328866 47 H 13.305309 11.342386 4.525548 11.371613 2.470499 48 H 10.752724 10.631240 6.293173 9.582874 4.988699 46 47 48 46 H 0.000000 47 H 4.995264 0.000000 48 H 2.463848 4.350566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2629209 0.0613063 0.0583959 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 3061.5430472487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.66D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.018084 -0.025853 0.011983 Rot= 0.999999 -0.000979 -0.000374 0.000650 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= 42774528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 3074 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3074 2681. Error on total polarization charges = 0.02183 SCF Done: E(RB3LYP) = -1795.79703073 A.U. after 17 cycles NFock= 17 Conv=0.11D-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 0.007689302 0.009021851 0.009760156 2 9 -0.006638658 -0.004483151 0.004781910 3 9 -0.021470304 -0.005037206 -0.003393934 4 8 -0.011377654 0.002657121 0.010120694 5 7 -0.034437074 0.025775277 0.000760893 6 7 0.010497901 0.007924321 -0.004166537 7 7 -0.007506185 0.021974842 0.009856769 8 7 0.003991631 0.001864268 0.010154706 9 7 -0.050378816 0.003086823 0.015842158 10 6 0.000708452 -0.002362179 -0.009754159 11 6 0.001866040 0.004201888 0.007396892 12 6 -0.000489902 -0.009829819 0.003841086 13 6 0.014167825 0.003887178 0.004525160 14 6 0.000047594 0.008214921 0.005902188 15 6 -0.019748533 -0.000676149 -0.017513509 16 6 0.013692026 0.006477452 -0.010062314 17 6 0.013864979 0.001931446 0.009747206 18 6 0.024096950 0.007279894 0.000021704 19 6 -0.025402579 -0.001138984 -0.025573099 20 6 -0.000925307 -0.000059184 0.001867867 21 6 0.014271952 -0.038977113 0.013903485 22 6 -0.012003367 -0.008061690 -0.009964271 23 6 0.013897056 -0.002912547 0.026760693 24 6 -0.010450791 -0.000277292 -0.004027042 25 6 0.026128462 -0.006933305 -0.046288936 26 6 -0.017619018 -0.002336215 -0.011783264 27 6 -0.006568796 -0.010538741 0.039669638 28 6 0.009760398 0.006881850 -0.016772284 29 6 0.013756266 0.005933050 -0.008300930 30 6 -0.003714287 0.003689820 0.010299400 31 6 0.059215220 -0.008476040 -0.019142605 32 1 -0.003554722 -0.001371487 0.001346339 33 1 0.005310420 0.005803590 0.004025911 34 1 0.006391524 -0.002986710 -0.002920989 35 1 0.001260467 -0.002261389 -0.002365716 36 1 -0.003409076 -0.001542030 -0.002793346 37 1 0.002539647 -0.004640771 -0.000798017 38 1 -0.000641789 -0.002612588 0.000318067 39 1 -0.001994615 -0.000016135 -0.003909820 40 1 -0.000392908 0.000323831 -0.002046399 41 1 0.001997050 -0.000272894 0.003692744 42 1 0.000598034 -0.008156343 0.005077868 43 1 -0.003948112 -0.002511400 0.003132593 44 1 0.001877644 0.002733494 -0.002912950 45 1 0.001586211 -0.000478943 0.002205247 46 1 -0.005808156 -0.000456305 -0.003513849 47 1 -0.002782958 0.000097125 -0.003058107 48 1 0.002050551 -0.000353432 0.006050703 ------------------------------------------------------------------- Cartesian Forces: Max 0.059215220 RMS 0.012958915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052239031 RMS 0.008534612 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 18 19 17 21 20 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.23338 -0.00090 0.00000 0.00229 0.00285 Eigenvalues --- 0.00633 0.00681 0.00919 0.01151 0.01365 Eigenvalues --- 0.01496 0.01556 0.01756 0.01795 0.01946 Eigenvalues --- 0.02030 0.02051 0.02105 0.02112 0.02130 Eigenvalues --- 0.02151 0.02154 0.02161 0.02163 0.02185 Eigenvalues --- 0.02192 0.02227 0.02237 0.02279 0.02284 Eigenvalues --- 0.02293 0.02367 0.02449 0.02489 0.02752 Eigenvalues --- 0.02929 0.03317 0.03737 0.04492 0.04623 Eigenvalues --- 0.04848 0.05453 0.05688 0.05732 0.05816 Eigenvalues --- 0.06586 0.07489 0.08045 0.09699 0.11782 Eigenvalues --- 0.13607 0.14965 0.15829 0.15922 0.15962 Eigenvalues --- 0.15974 0.15999 0.16000 0.16005 0.16010 Eigenvalues --- 0.16016 0.16037 0.16069 0.16223 0.16707 Eigenvalues --- 0.17223 0.18712 0.19378 0.19963 0.21386 Eigenvalues --- 0.22152 0.22521 0.22961 0.23081 0.23762 Eigenvalues --- 0.23874 0.24156 0.24444 0.24772 0.24921 Eigenvalues --- 0.25006 0.25021 0.25227 0.25439 0.25867 Eigenvalues --- 0.26613 0.27216 0.27757 0.28621 0.29898 Eigenvalues --- 0.31106 0.31439 0.32526 0.33537 0.34532 Eigenvalues --- 0.34599 0.34694 0.34909 0.35028 0.35111 Eigenvalues --- 0.35419 0.35577 0.35625 0.35706 0.35755 Eigenvalues --- 0.35788 0.35814 0.35922 0.36077 0.36174 Eigenvalues --- 0.36661 0.37386 0.38594 0.40962 0.41427 Eigenvalues --- 0.42222 0.42305 0.43790 0.43860 0.44631 Eigenvalues --- 0.45290 0.45870 0.46415 0.47086 0.47458 Eigenvalues --- 0.47744 0.48208 0.48748 0.49393 0.50274 Eigenvalues --- 0.51087 0.52037 0.53472 0.54869 0.58952 Eigenvalues --- 0.61817 0.66479 1.00863 RFO step: Lambda=-2.33383583D-01 EMin=-2.33383427D-01 I= 1 Eig= -2.33D-01 Dot1= 1.15D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -8.97D-04 Dot1= -5.05D-06 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.20D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.41D-05. Quartic linear search produced a step of -0.99670. Maximum step size ( 0.372) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10478990 RMS(Int)= 0.00579988 Iteration 2 RMS(Cart)= 0.00908894 RMS(Int)= 0.00068734 Iteration 3 RMS(Cart)= 0.00022992 RMS(Int)= 0.00065861 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00065861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28891 0.00438 0.04174 0.10388 0.14570 3.43461 R2 3.30978 -0.00974 -0.05681 0.03608 -0.02060 3.28918 R3 2.56556 0.00244 0.01377 0.00018 0.01394 2.57951 R4 2.51164 0.02230 0.05261 -0.01832 0.03430 2.54593 R5 2.73021 -0.01437 -0.04869 -0.00763 -0.05632 2.67389 R6 1.84030 -0.00248 0.00143 0.01216 0.01360 1.85389 R7 2.56590 0.01081 0.00632 0.00312 0.00951 2.57540 R8 2.74379 -0.00220 0.01520 -0.05200 -0.03679 2.70700 R9 2.63190 -0.03467 -0.08970 -0.01550 -0.10516 2.52674 R10 2.43677 0.01514 0.01478 -0.01088 0.00382 2.44059 R11 2.58609 0.00780 0.02797 -0.02374 0.00408 2.59017 R12 2.55958 -0.02958 -0.05781 -0.00632 -0.06412 2.49546 R13 2.46447 0.01997 0.04193 -0.05586 -0.01398 2.45049 R14 2.50766 0.02950 0.05878 -0.02194 0.03677 2.54443 R15 2.23606 -0.05224 -0.04942 -0.14971 -0.19913 2.03693 R16 3.02904 -0.01375 -0.05765 0.08960 0.03195 3.06100 R17 2.95994 -0.00885 -0.02360 0.02816 0.00457 2.96451 R18 2.93960 -0.00206 -0.02215 0.03057 0.00842 2.94802 R19 2.91513 0.00021 -0.00660 -0.00084 -0.00744 2.90769 R20 2.89426 -0.00812 -0.03626 -0.00786 -0.04412 2.85015 R21 2.04893 0.00363 0.01315 -0.00371 0.00944 2.05837 R22 2.04317 0.00690 0.01699 0.00245 0.01945 2.06262 R23 2.06195 -0.00406 -0.00662 -0.01376 -0.02038 2.04156 R24 2.64512 0.00848 -0.00789 0.02355 0.01564 2.66076 R25 2.64280 -0.00705 0.00134 -0.01335 -0.01198 2.63082 R26 2.05218 0.00144 0.00609 -0.00970 -0.00361 2.04857 R27 2.04825 0.00442 0.01421 -0.00022 0.01399 2.06224 R28 2.04861 0.00477 0.01484 -0.00289 0.01195 2.06055 R29 2.56248 0.02405 0.05505 -0.00028 0.05473 2.61721 R30 2.62472 0.00862 0.00766 0.01130 0.01901 2.64373 R31 2.04197 0.00138 0.00126 -0.00540 -0.00414 2.03784 R32 2.60032 -0.00062 -0.00598 -0.01852 -0.02454 2.57578 R33 2.83919 -0.01346 -0.05363 -0.00792 -0.06154 2.77765 R34 2.69688 -0.02814 -0.08033 -0.00451 -0.08487 2.61201 R35 2.04761 -0.00134 -0.00344 0.00390 0.00047 2.04808 R36 2.60290 0.00236 0.01209 -0.01821 -0.00609 2.59681 R37 2.05564 -0.00418 -0.01050 0.00574 -0.00476 2.05088 R38 2.02336 0.00701 0.01549 0.00326 0.01874 2.04210 R39 2.03488 -0.00037 0.00240 0.01297 0.01537 2.05024 R40 2.68136 -0.01015 -0.02474 -0.06575 -0.09050 2.59086 R41 2.71650 -0.02570 -0.06188 0.01155 -0.05034 2.66616 R42 2.03197 0.00397 0.00759 -0.00504 0.00255 2.03452 R43 2.58839 0.01503 0.02985 -0.01568 0.01417 2.60256 R44 2.03633 0.00209 0.00948 0.01099 0.02047 2.05680 R45 2.58463 0.01825 0.03678 -0.01157 0.02520 2.60983 R46 2.02469 0.00678 0.01886 -0.00420 0.01466 2.03935 R47 2.69219 -0.01508 -0.03806 0.00783 -0.03023 2.66197 R48 2.05668 -0.00439 -0.01063 0.00506 -0.00557 2.05111 R49 2.66126 -0.00631 -0.01041 -0.01469 -0.02509 2.63617 R50 2.06371 -0.00579 -0.01738 0.00667 -0.01071 2.05300 R51 2.67844 0.00789 0.02003 0.01270 0.03273 2.71117 A1 1.55637 0.00255 0.00264 -0.03778 -0.03415 1.52222 A2 1.88946 -0.00137 -0.00044 0.02683 0.02639 1.91586 A3 2.13737 -0.01079 -0.03146 -0.01221 -0.04430 2.09307 A4 1.85379 0.02014 0.05180 0.00544 0.05737 1.91117 A5 2.29132 -0.00935 -0.01964 0.00757 -0.01269 2.27863 A6 1.95602 -0.00009 0.00965 0.02216 0.03216 1.98818 A7 1.78525 0.00637 0.01299 -0.02729 -0.01351 1.77174 A8 1.77061 0.01449 0.02810 0.00412 0.03275 1.80336 A9 1.84118 0.00634 0.03002 0.02848 0.06066 1.90184 A10 1.91032 -0.00377 -0.00772 0.07186 0.06555 1.97587 A11 1.94919 -0.00701 -0.02415 0.02004 -0.00357 1.94563 A12 1.96982 -0.00833 -0.04754 -0.04543 -0.09430 1.87552 A13 1.87619 0.00334 0.03233 -0.05697 -0.02742 1.84877 A14 1.91654 0.00901 0.01668 -0.01839 -0.00604 1.91050 A15 1.92798 0.00488 0.02156 0.00775 0.02897 1.95695 A16 2.02613 -0.00872 -0.04312 0.02338 -0.01945 2.00667 A17 1.85647 0.00039 -0.00280 -0.07003 -0.07243 1.78405 A18 1.90342 0.00333 0.01933 -0.04690 -0.02775 1.87567 A19 1.89498 -0.00217 -0.00780 0.03480 0.02745 1.92242 A20 1.84903 0.00224 0.01279 0.05514 0.06767 1.91670 A21 2.01700 -0.01785 -0.05569 -0.02609 -0.08178 1.93522 A22 1.91477 -0.00029 -0.02858 0.05102 0.02167 1.93644 A23 1.81740 0.01145 0.05412 -0.01379 0.03955 1.85696 A24 1.84274 0.00919 0.05496 -0.02885 0.02694 1.86968 A25 1.95608 0.00120 -0.01160 0.01076 -0.00100 1.95508 A26 1.91607 -0.00395 -0.01505 0.01121 -0.00466 1.91140 A27 2.05786 0.03125 0.09340 0.06750 0.16087 2.21874 A28 2.14966 -0.01699 -0.04039 -0.01727 -0.05768 2.09198 A29 2.07565 -0.01427 -0.05303 -0.05026 -0.10328 1.97237 A30 1.90586 0.00358 0.02843 0.01284 0.04109 1.94695 A31 1.92257 0.00125 0.00990 0.00866 0.01821 1.94078 A32 1.89626 0.00205 0.01776 -0.04547 -0.02733 1.86893 A33 1.91295 -0.00202 -0.01384 0.01369 -0.00095 1.91200 A34 1.92615 -0.00324 -0.03117 0.01093 -0.01970 1.90646 A35 1.90002 -0.00160 -0.01207 -0.00108 -0.01295 1.88707 A36 1.99560 -0.00504 -0.01865 -0.01244 -0.03047 1.96513 A37 2.16831 -0.01191 -0.06804 0.04391 -0.02399 2.14432 A38 2.11645 0.01710 0.08885 -0.03358 0.05520 2.17165 A39 2.06803 0.00898 0.01708 -0.00461 0.01248 2.08051 A40 2.08102 -0.01379 -0.04850 -0.01531 -0.06379 2.01722 A41 2.13412 0.00481 0.03144 0.01995 0.05132 2.18544 A42 2.12515 0.00326 0.01090 0.00729 0.01827 2.14342 A43 2.02361 0.00261 0.04114 -0.00224 0.03886 2.06247 A44 2.13442 -0.00587 -0.05206 -0.00505 -0.05715 2.07726 A45 2.02020 -0.00455 -0.02434 -0.00224 -0.02632 1.99388 A46 2.09959 -0.00599 -0.01697 0.02492 0.00787 2.10746 A47 2.16332 0.01056 0.04138 -0.02277 0.01851 2.18183 A48 2.02924 0.00460 0.01346 0.04173 0.05512 2.08436 A49 2.13274 -0.00064 -0.02013 0.00663 -0.01346 2.11928 A50 2.12119 -0.00396 0.00668 -0.04838 -0.04167 2.07953 A51 2.03061 0.01012 0.03317 0.06118 0.09436 2.12497 A52 2.14783 -0.00553 -0.02930 0.00706 -0.02233 2.12551 A53 2.10474 -0.00459 -0.00386 -0.06821 -0.07216 2.03258 A54 1.97198 -0.02159 -0.04602 0.00395 -0.04163 1.93035 A55 2.16232 0.00413 -0.01521 -0.04074 -0.05617 2.10615 A56 2.14884 0.01744 0.06127 0.03663 0.09765 2.24648 A57 1.88943 0.00783 0.03776 0.02635 0.06495 1.95438 A58 2.15795 -0.00947 -0.05657 -0.03343 -0.08991 2.06804 A59 2.23296 0.00189 0.02165 0.00595 0.02768 2.26063 A60 2.03969 0.00337 0.02588 0.04861 0.07445 2.11414 A61 2.07189 0.00514 0.01006 0.03119 0.04122 2.11311 A62 2.17159 -0.00851 -0.03593 -0.07988 -0.11585 2.05574 A63 2.07185 0.01517 0.05010 -0.04203 0.00803 2.07988 A64 2.10964 -0.00786 -0.01555 0.01247 -0.00311 2.10653 A65 2.10170 -0.00730 -0.03455 0.02959 -0.00502 2.09668 A66 2.03810 -0.01872 -0.04187 0.00970 -0.03064 2.00746 A67 2.09796 0.00783 0.02938 -0.02563 0.00459 2.10256 A68 2.14238 0.01155 0.01721 0.01199 0.03010 2.17248 A69 2.09787 0.00420 0.01470 -0.00927 0.00543 2.10330 A70 2.09013 -0.00032 0.01217 0.01060 0.02278 2.11292 A71 2.09516 -0.00388 -0.02685 -0.00135 -0.02819 2.06697 A72 2.07707 0.00724 0.03525 -0.00483 0.03041 2.10748 A73 2.08539 -0.00418 -0.00643 -0.01577 -0.02220 2.06318 A74 2.12068 -0.00306 -0.02877 0.02062 -0.00816 2.11252 A75 2.07503 0.00390 0.01792 -0.01346 0.00447 2.07950 A76 2.11263 -0.00118 -0.01609 0.00171 -0.01439 2.09825 A77 2.09548 -0.00271 -0.00179 0.01175 0.00996 2.10543 A78 2.09653 0.00090 -0.00355 -0.03156 -0.03510 2.06143 A79 2.08372 0.00235 0.01339 0.02286 0.03624 2.11996 A80 2.10292 -0.00324 -0.00983 0.00871 -0.00113 2.10179 A81 2.11812 -0.00893 -0.02973 0.02956 -0.00016 2.11796 A82 2.06527 0.00656 0.03155 0.01112 0.04265 2.10793 A83 2.09978 0.00237 -0.00181 -0.04066 -0.04248 2.05729 A84 3.06590 0.00725 0.07587 -0.30935 -0.23348 2.83241 A85 3.34758 -0.01479 -0.20708 -0.03860 -0.24568 3.10190 D1 0.10569 -0.00527 -0.09615 0.02915 -0.06623 0.03946 D2 -3.11592 -0.00236 -0.05287 -0.00250 -0.05284 3.11443 D3 -0.09248 0.00414 0.08731 -0.02268 0.06436 -0.02812 D4 3.12449 0.00072 0.01349 -0.00839 0.00482 3.12932 D5 -2.79257 0.00366 0.01822 0.01784 0.03443 -2.75813 D6 -0.66851 -0.00460 -0.02530 0.01947 -0.00381 -0.67231 D7 1.45758 -0.00045 -0.02524 0.05887 0.03323 1.49081 D8 -3.11318 -0.00251 -0.02710 0.05485 0.02872 -3.08447 D9 0.06467 -0.00261 -0.06743 0.03410 -0.03203 0.03264 D10 -1.05176 -0.00028 0.04574 -0.02440 0.02237 -1.02938 D11 1.02843 -0.00066 0.05948 -0.04140 0.01764 1.04607 D12 3.07823 0.00074 0.05654 -0.01178 0.04559 3.12382 D13 2.04350 0.00049 0.09710 0.00190 0.09909 2.14259 D14 -2.15950 0.00012 0.11084 -0.01510 0.09436 -2.06514 D15 -0.10969 0.00152 0.10791 0.01451 0.12231 0.01261 D16 -0.01727 0.00030 0.01649 -0.02099 -0.00371 -0.02098 D17 3.13489 0.00102 0.01088 -0.00490 0.00578 3.14067 D18 -3.11815 0.00013 -0.02881 -0.04371 -0.07236 3.09267 D19 0.03401 0.00085 -0.03442 -0.02762 -0.06287 -0.02886 D20 -0.08544 0.00408 0.07435 -0.02980 0.04493 -0.04051 D21 3.13353 0.00270 0.03631 -0.00308 0.03540 -3.11426 D22 0.00850 0.00027 -0.00140 0.01159 0.01025 0.01875 D23 -3.12070 -0.00079 -0.01507 0.01962 0.00393 -3.11677 D24 -0.10061 0.00803 0.10610 -0.04185 0.06542 -0.03519 D25 -3.14051 0.00037 0.00163 -0.00064 0.00204 -3.13847 D26 -0.03987 0.00370 0.04374 -0.00413 0.03912 -0.00075 D27 3.09124 0.00290 0.04903 -0.02062 0.02748 3.11872 D28 0.08928 -0.00683 -0.09526 0.03073 -0.06540 0.02387 D29 3.12636 0.00074 0.01208 -0.01401 -0.00096 3.12540 D30 -0.92258 -0.00072 0.00264 0.02221 0.02474 -0.89784 D31 1.25568 0.00108 0.01262 -0.01673 -0.00417 1.25151 D32 -2.97584 -0.00094 0.00215 0.01697 0.01966 -2.95618 D33 -3.00767 0.00446 0.01989 -0.05840 -0.03727 -3.04494 D34 -0.82941 0.00626 0.02988 -0.09734 -0.06618 -0.89559 D35 1.22225 0.00424 0.01940 -0.06364 -0.04235 1.17990 D36 1.15955 -0.00391 0.00762 0.03198 0.03777 1.19732 D37 -2.94537 -0.00211 0.01761 -0.00696 0.00886 -2.93651 D38 -0.89371 -0.00413 0.00713 0.02674 0.03269 -0.86102 D39 1.18072 -0.00478 -0.04002 0.03560 -0.00318 1.17754 D40 -0.93867 -0.00008 -0.00785 0.00808 0.00094 -0.93773 D41 -3.02413 -0.00169 -0.01761 0.00657 -0.00990 -3.03404 D42 -3.05779 -0.00446 -0.03623 0.09032 0.05300 -3.00479 D43 1.10601 0.00024 -0.00407 0.06279 0.05712 1.16313 D44 -0.97946 -0.00137 -0.01382 0.06129 0.04628 -0.93318 D45 -0.96488 0.00055 -0.01561 -0.02465 -0.03980 -1.00468 D46 -3.08427 0.00526 0.01656 -0.05218 -0.03567 -3.11994 D47 1.11345 0.00365 0.00680 -0.05368 -0.04652 1.06693 D48 -3.10965 0.00185 0.00586 -0.01419 -0.00809 -3.11775 D49 0.03694 0.00215 0.01041 -0.00826 0.00276 0.03970 D50 1.16188 -0.00397 -0.03610 -0.02566 -0.06276 1.09912 D51 -1.97472 -0.00368 -0.03154 -0.01973 -0.05190 -2.02662 D52 -0.98716 -0.00140 -0.00871 0.07753 0.06903 -0.91812 D53 2.15944 -0.00110 -0.00415 0.08346 0.07989 2.23932 D54 1.15264 -0.00205 -0.02386 0.04025 0.01646 1.16910 D55 -0.94899 -0.00259 -0.03143 0.00993 -0.02204 -0.97103 D56 -3.02883 -0.00262 -0.03366 0.03380 -0.00023 -3.02905 D57 -1.09396 0.00315 0.00155 0.03953 0.04157 -1.05239 D58 3.08759 0.00261 -0.00602 0.00921 0.00307 3.09066 D59 1.00775 0.00258 -0.00825 0.03309 0.02488 1.03264 D60 -3.10111 -0.00011 -0.01978 -0.01953 -0.03882 -3.13993 D61 1.08044 -0.00065 -0.02734 -0.04986 -0.07732 1.00312 D62 -0.99940 -0.00068 -0.02957 -0.02598 -0.05551 -1.05490 D63 1.96550 -0.00336 -0.04130 0.01911 -0.02271 1.94279 D64 -1.26139 -0.00134 0.00210 -0.01338 -0.01199 -1.27338 D65 -2.12689 -0.00067 -0.02963 0.00794 -0.02137 -2.14826 D66 0.92940 0.00135 0.01378 -0.02455 -0.01065 0.91875 D67 -0.09027 -0.00036 -0.02196 0.05467 0.03320 -0.05707 D68 2.96602 0.00165 0.02145 0.02217 0.04392 3.00994 D69 0.01268 -0.00075 -0.00621 0.00511 -0.00121 0.01147 D70 -3.13534 0.00010 -0.00048 0.01127 0.01081 -3.12453 D71 -3.13369 -0.00104 -0.01054 -0.00048 -0.01137 3.13813 D72 0.00147 -0.00019 -0.00482 0.00568 0.00066 0.00212 D73 3.13380 0.00017 0.00192 -0.00018 0.00201 3.13581 D74 -0.00384 0.00010 0.00708 -0.00041 0.00695 0.00311 D75 -0.00275 0.00035 0.00575 0.00549 0.01069 0.00795 D76 -3.14039 0.00028 0.01091 0.00526 0.01564 -3.12475 D77 3.13348 0.00093 0.00908 -0.00464 0.00420 3.13768 D78 -0.00398 0.00071 0.00538 0.00116 0.00630 0.00232 D79 -0.00164 -0.00001 0.00329 -0.01089 -0.00768 -0.00932 D80 -3.13910 -0.00022 -0.00041 -0.00509 -0.00559 3.13850 D81 0.00411 -0.00027 -0.00517 -0.00986 -0.01527 -0.01116 D82 -3.14031 -0.00010 -0.00004 0.00508 0.00508 -3.13523 D83 3.14150 -0.00017 -0.01017 -0.00961 -0.02004 3.12146 D84 -0.00293 0.00000 -0.00504 0.00534 0.00032 -0.00261 D85 0.06887 -0.00363 -0.06859 0.01393 -0.05580 0.01307 D86 3.13088 -0.00064 0.00926 -0.00330 0.00573 3.13661 D87 -3.08563 -0.00266 -0.05431 0.00596 -0.04927 -3.13490 D88 -0.02362 0.00033 0.02354 -0.01127 0.01226 -0.01136 D89 3.09022 0.00051 0.08849 -0.07376 0.01494 3.10516 D90 -0.04888 0.00039 0.08679 -0.08906 -0.00216 -0.05104 D91 -0.03791 -0.00052 0.07359 -0.06523 0.00824 -0.02967 D92 3.10618 -0.00064 0.07188 -0.08053 -0.00885 3.09732 D93 3.14030 0.00005 0.00157 -0.01471 -0.01335 3.12695 D94 0.00328 0.00002 -0.00272 0.00565 0.00286 0.00614 D95 -0.00539 0.00028 0.00523 -0.02033 -0.01533 -0.02072 D96 3.14077 0.00024 0.00095 0.00003 0.00088 -3.14154 D97 -3.14141 0.00007 -0.00073 0.02519 0.02408 -3.11733 D98 -0.00446 0.00011 0.00363 0.00452 0.00797 0.00350 D99 0.00294 -0.00009 -0.00576 0.01051 0.00468 0.00763 D100 3.13989 -0.00005 -0.00140 -0.01015 -0.01143 3.12846 D101 3.13774 0.00001 0.00549 -0.01222 -0.00687 3.13086 D102 -0.01053 0.00011 0.01516 -0.01624 -0.00112 -0.01165 D103 -0.00634 0.00013 0.00720 0.00298 0.01013 0.00379 D104 3.12858 0.00023 0.01686 -0.00104 0.01588 -3.13872 D105 -3.13778 0.00004 -0.00504 0.00981 0.00470 -3.13308 D106 -0.00692 0.00024 0.00588 0.01270 0.01839 0.01147 D107 0.00635 -0.00012 -0.00682 -0.00565 -0.01258 -0.00623 D108 3.13721 0.00008 0.00410 -0.00276 0.00111 3.13832 D109 0.00719 -0.00033 -0.00778 0.00029 -0.00732 -0.00013 D110 3.13874 0.00013 0.00349 0.00015 0.00381 -3.14064 D111 -3.12771 -0.00045 -0.01741 0.00427 -0.01312 -3.14083 D112 0.00384 0.00002 -0.00613 0.00413 -0.00199 0.00185 D113 -0.00739 0.00033 0.00719 0.00510 0.01218 0.00479 D114 3.13889 -0.00003 0.00325 0.00300 0.00623 -3.13806 D115 -3.13802 0.00013 -0.00396 0.00238 -0.00183 -3.13985 D116 0.00826 -0.00022 -0.00790 0.00028 -0.00777 0.00049 D117 -0.00835 0.00065 0.00826 -0.00128 0.00711 -0.00124 D118 3.12782 0.00081 0.01328 0.00122 0.01465 -3.14071 D119 -3.14000 0.00018 -0.00291 -0.00108 -0.00392 3.13926 D120 -0.00383 0.00034 0.00210 0.00141 0.00361 -0.00021 D121 0.00854 -0.00067 -0.00806 -0.00156 -0.00965 -0.00111 D122 -3.12753 -0.00084 -0.01318 -0.00427 -0.01724 3.13842 D123 -3.13779 -0.00029 -0.00406 0.00060 -0.00367 -3.14146 D124 0.00933 -0.00046 -0.00919 -0.00211 -0.01126 -0.00193 Item Value Threshold Converged? Maximum Force 0.052239 0.000450 NO RMS Force 0.008535 0.000300 NO Maximum Displacement 0.473149 0.001800 NO RMS Displacement 0.104782 0.001200 NO Predicted change in Energy=-3.369931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.846213 -1.628150 2.645586 2 9 0 -3.661637 -1.108876 1.715616 3 9 0 -7.013590 -1.367000 -1.574486 4 8 0 -0.895906 0.452387 -1.315380 5 7 0 -2.266904 2.107326 0.802031 6 7 0 1.581082 -0.991256 0.231183 7 7 0 -1.953746 2.902638 -0.259456 8 7 0 -3.656394 3.763155 0.932685 9 7 0 8.761770 0.652829 -1.402049 10 6 0 -1.560505 -0.052636 -0.172852 11 6 0 -0.856354 -1.440901 0.275121 12 6 0 -1.504724 0.921270 1.055712 13 6 0 -3.046562 -0.408331 -0.487167 14 6 0 -0.729754 -2.430779 -0.896059 15 6 0 0.512154 -1.290984 0.891138 16 6 0 -4.009293 -0.907030 0.411137 17 6 0 -3.536905 -0.256375 -1.781236 18 6 0 2.714283 -0.943889 1.000804 19 6 0 -5.316207 -1.228157 0.084053 20 6 0 -4.855831 -0.562847 -2.132957 21 6 0 -3.290371 2.643542 1.474942 22 6 0 2.511238 -1.243589 2.314898 23 6 0 -5.754500 -1.050241 -1.214705 24 6 0 4.010896 -0.586239 0.408020 25 6 0 -2.810966 3.895472 -0.106875 26 6 0 5.115771 -0.506666 1.215871 27 6 0 4.127320 -0.344014 -0.977020 28 6 0 6.346599 -0.186219 0.687567 29 6 0 5.346986 -0.017690 -1.536717 30 6 0 6.456914 0.059064 -0.695171 31 6 0 7.722122 0.394535 -1.282573 32 1 0 -1.555266 -1.824959 1.017060 33 1 0 -0.454061 1.161878 1.227663 34 1 0 -1.923053 0.474553 1.945992 35 1 0 -0.037048 -2.071096 -1.648366 36 1 0 -1.700319 -2.624144 -1.355978 37 1 0 -0.356935 -3.368831 -0.483711 38 1 0 -1.055102 1.417351 -1.392411 39 1 0 -2.863462 0.105921 -2.541572 40 1 0 -6.006642 -1.611433 0.826356 41 1 0 -5.219024 -0.443478 -3.148670 42 1 0 -3.687501 2.156776 2.354210 43 1 0 3.224017 -1.284864 3.131807 44 1 0 -2.826963 4.715021 -0.804874 45 1 0 5.043770 -0.693154 2.285765 46 1 0 3.238345 -0.418022 -1.584365 47 1 0 7.218368 -0.125385 1.331317 48 1 0 5.449281 0.174335 -2.601107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.631976 0.000000 3 F 8.924892 4.703933 0.000000 4 O 4.801340 4.390188 6.387751 0.000000 5 N 5.200382 3.622689 6.344273 3.016934 0.000000 6 N 2.602885 5.450090 8.790336 3.257519 4.973336 7 N 6.066884 4.786444 6.749898 2.870145 1.362844 8 N 7.230053 4.934541 6.623832 4.861612 2.165531 9 N 9.178358 12.929210 15.905075 9.660144 11.340422 10 C 4.027174 3.016075 5.781718 1.414960 2.472819 11 C 2.924534 3.170943 6.429468 2.473014 3.854503 12 C 3.814990 3.034673 6.519334 2.492506 1.432480 13 C 5.143519 2.391931 4.223579 2.460101 2.932308 14 C 3.958679 4.142971 6.409249 2.918233 5.083378 15 C 1.817516 4.258340 7.919716 3.144948 4.390855 16 C 5.393395 1.365017 3.630437 3.810781 3.503578 17 C 6.378890 3.601429 3.655622 2.773850 3.724681 18 C 2.581319 6.417985 10.071874 4.510850 5.844797 19 C 6.685571 2.326763 2.377212 4.931704 4.575935 20 C 7.515494 4.066419 2.369488 4.168950 4.737776 21 C 6.060453 3.778413 6.264648 4.280248 1.337095 22 C 1.740561 6.203360 10.289066 5.259647 6.028933 23 C 7.668457 3.601429 1.347251 5.086646 5.118670 24 C 4.013415 7.800687 11.228499 5.303353 6.842609 25 C 7.173660 5.393386 6.892716 4.121016 2.078360 26 C 4.640145 8.812225 12.475883 6.592972 7.842711 27 C 5.053508 8.276663 11.203720 5.097209 7.075323 28 C 6.013922 10.103117 13.601683 7.541452 8.914364 29 C 6.351551 9.639691 12.434062 6.264476 8.243589 30 C 6.744429 10.467142 13.574289 7.389406 9.085262 31 C 8.173115 11.867576 14.843497 8.618284 10.346974 32 H 2.908252 2.331857 6.059632 3.325859 4.001941 33 H 3.389022 3.960173 7.568004 2.676878 2.088405 34 H 3.546777 2.362836 6.457449 3.419367 2.023073 35 H 4.406175 5.037846 7.012371 2.686352 5.332534 36 H 4.846580 3.946834 5.464340 3.180216 5.231140 37 H 3.777570 4.567876 7.036205 3.947641 5.940489 38 H 5.403286 4.778669 6.579463 0.981036 2.600020 39 H 6.608729 4.498496 4.508693 2.344112 3.942230 40 H 7.090239 2.557810 2.614907 5.913206 5.274030 41 H 8.471360 5.150678 2.559573 4.780468 5.552446 42 H 5.913132 3.327605 6.238150 4.915673 2.104709 43 H 2.451165 7.031985 11.267854 6.306289 6.861853 44 H 8.101464 6.400572 7.423686 4.707403 3.113821 45 H 4.315458 8.733958 12.678152 7.039905 7.968068 46 H 5.007913 7.679642 10.295767 4.233438 6.509995 47 H 6.677572 10.931123 14.578543 8.554547 9.758869 48 H 7.208673 10.163146 12.599714 6.480108 8.652012 6 7 8 9 10 6 N 0.000000 7 N 5.281870 0.000000 8 N 7.108283 2.249599 0.000000 9 N 7.545379 11.008608 13.012913 0.000000 10 C 3.303607 2.982581 4.491684 10.419115 0.000000 11 C 2.478952 4.511804 5.945991 9.985235 1.619811 12 C 3.722876 2.420146 3.566669 10.559998 1.568749 13 C 4.719207 3.494083 4.448502 11.891163 1.560025 14 C 2.946670 5.508970 7.090440 9.992682 2.620827 15 C 1.291505 4.999099 6.551552 8.780278 2.638465 16 C 5.593904 4.380472 4.712449 12.993107 2.658494 17 C 5.548303 3.847281 4.851418 12.338065 2.556279 18 C 1.370659 6.178554 7.921264 6.700396 4.521683 19 C 6.902924 5.337378 5.328071 14.280617 3.943747 20 C 6.870702 4.893025 5.436093 13.691280 3.868010 21 C 6.204011 2.204957 1.296745 12.549666 3.602366 22 C 2.295807 6.614725 8.063354 7.515400 4.917963 23 C 7.476954 5.566281 5.672928 14.617033 4.435118 24 C 2.469677 6.942243 8.830619 5.232824 5.626958 25 C 6.579094 1.320540 1.346455 12.088028 4.141928 26 C 3.701144 7.986115 9.760248 4.635864 6.834279 27 C 2.891713 6.930730 9.005666 4.759461 5.751777 28 C 4.854537 8.906943 10.757207 3.302052 7.954902 29 C 4.272626 7.966204 10.072417 3.482597 7.040936 30 C 5.072972 8.889037 10.892622 2.482859 8.035192 31 C 6.474894 10.047874 12.071685 1.077895 9.359413 32 H 3.339062 4.913090 5.970668 10.882681 2.134724 33 H 3.125822 2.736938 4.136254 9.597189 2.158867 34 H 4.167509 3.280326 3.853072 11.198509 2.213339 35 H 2.705014 5.508252 7.334847 9.214099 2.927840 36 H 3.994119 5.640205 7.061289 10.963392 2.834076 37 H 3.149578 6.475448 7.984850 10.008390 3.541520 38 H 3.922615 2.072975 4.204234 9.846601 1.975758 39 H 5.352190 3.722534 5.106325 11.693744 2.708075 40 H 7.636255 6.162937 5.866955 15.106245 4.816263 41 H 7.613468 5.496007 6.065891 14.132061 4.732125 42 H 6.494253 3.223890 2.145263 13.090290 3.973872 43 H 3.346500 7.472956 8.812417 7.414661 5.943973 44 H 7.284633 2.084399 2.147816 12.294582 4.973321 45 H 4.037374 8.268804 9.868251 5.406955 7.076123 46 H 2.524150 6.303966 8.447201 5.629226 5.015460 47 H 5.808530 9.789135 11.555955 3.234037 8.907100 48 H 4.933906 8.229932 10.405797 3.555176 7.421929 11 12 13 14 15 11 C 0.000000 12 C 2.570905 0.000000 13 C 2.538561 2.554521 0.000000 14 C 1.538684 3.955530 3.102432 0.000000 15 C 1.508233 2.998157 3.917047 2.456734 0.000000 16 C 3.200709 3.167178 1.408012 3.845249 4.563036 17 C 3.580092 3.683052 1.392172 3.659462 4.960532 18 C 3.677375 4.613226 5.973961 4.203608 2.232011 19 C 4.469010 4.482360 2.479857 4.841742 5.884311 20 C 4.750330 4.857997 2.450706 4.695061 6.204079 21 C 4.903741 2.516050 3.636378 6.158501 5.502773 22 C 3.942119 4.732876 6.279997 4.714202 2.454725 23 C 5.134592 5.205981 2.876507 5.220679 6.615398 24 C 4.943504 5.754490 7.116229 5.251353 3.601564 25 C 5.695902 3.450182 4.326991 6.706392 6.240070 26 C 6.117523 6.774630 8.338686 6.506353 4.681229 27 C 5.254334 6.119875 7.190874 5.286994 4.178061 28 C 7.323037 7.937591 9.468939 7.590830 5.941607 29 C 6.617380 7.385680 8.467928 6.569643 5.558000 30 C 7.528297 8.197358 9.517236 7.608408 6.299142 31 C 8.909853 9.533085 10.827826 8.919978 7.716841 32 H 1.089243 2.746966 2.548234 2.169911 2.138974 33 H 2.800648 1.091492 3.482422 4.182509 2.657696 34 H 2.756559 1.080349 2.821705 4.235820 3.187487 35 H 2.183624 4.291895 3.629097 1.084057 2.712799 36 H 2.184680 4.292373 2.734416 1.091288 3.423723 37 H 2.131235 4.700235 3.999833 1.090398 2.638745 38 H 3.315082 2.538023 2.849298 3.893625 3.873753 39 H 3.788786 3.930828 2.125691 3.700712 5.012946 40 H 5.182509 5.170536 3.454688 5.611023 6.526988 41 H 5.634721 5.773680 3.435757 5.401588 7.062911 42 H 5.028049 2.824374 3.881237 6.352808 5.627142 43 H 4.983416 5.615888 7.292835 5.759265 3.517789 44 H 6.553248 4.427487 5.137889 7.447755 7.078012 45 H 6.278000 6.855814 8.557088 6.817399 4.778905 46 H 4.611999 5.591101 6.379968 4.502306 3.784481 47 H 8.249077 8.789982 10.428601 8.570221 6.820974 48 H 7.116369 7.892301 8.774257 6.919124 6.222391 16 17 18 19 20 16 C 0.000000 17 C 2.335166 0.000000 18 C 6.749484 6.876756 0.000000 19 C 1.384966 2.754918 8.087645 0.000000 20 C 2.703239 1.399000 8.201968 2.360025 0.000000 21 C 3.775591 4.367263 7.010730 4.585699 5.074301 22 C 6.801096 7.371088 1.363044 8.139153 8.632528 23 C 2.389481 2.422583 8.754432 1.382218 1.374171 24 C 8.026602 7.865809 1.469867 9.354777 9.223663 25 C 4.976781 4.535229 7.427971 5.706510 5.306891 26 C 9.169225 9.160464 2.450421 10.517972 10.519062 27 C 8.273356 7.706802 2.503659 9.543992 9.059861 28 C 10.384627 10.187422 3.723695 11.724799 11.558186 29 C 9.598177 8.890460 3.772000 10.853377 10.234754 30 C 10.568762 10.057607 4.229602 11.868888 11.420692 31 C 11.924295 11.288846 5.664242 13.209800 12.642968 32 H 2.689235 3.770652 4.359540 3.920632 4.733843 33 H 4.193658 4.535288 3.811053 5.537199 5.800347 34 H 2.935464 4.126863 4.940673 4.228419 5.129836 35 H 4.623346 3.944600 3.982276 5.619728 5.072506 36 H 3.376764 3.026587 5.278862 4.134866 3.848364 37 H 4.494545 4.634994 4.185273 5.431319 5.552804 38 H 4.169265 3.018591 5.050861 5.228352 4.349154 39 H 3.325279 1.078376 6.690424 3.832704 2.140970 40 H 2.158239 3.838661 8.748175 1.083797 3.343865 41 H 3.788212 2.175869 8.966934 3.328012 1.085279 42 H 3.642251 4.790395 7.240765 4.389085 5.375502 43 H 7.737285 8.420561 2.217491 9.067935 9.670729 44 H 5.872311 5.115865 8.123370 6.504451 5.808270 45 H 9.247590 9.505749 2.672172 10.604852 10.841780 46 H 7.533220 6.780037 2.689661 8.753302 8.114038 47 H 11.292389 11.197368 4.589768 12.644656 12.568964 48 H 9.985367 9.033783 4.658798 11.183594 10.342047 21 22 23 24 25 21 C 0.000000 22 C 7.033774 0.000000 23 C 5.191355 8.989878 0.000000 24 C 8.054707 2.513416 9.910171 0.000000 25 C 2.073476 7.784651 5.861038 8.178548 0.000000 26 C 8.980766 2.921388 11.151950 1.371024 9.163059 27 C 8.364194 3.775933 9.909875 1.410873 8.177421 28 C 10.074657 4.298398 12.280138 2.386142 10.057452 29 C 9.526604 4.937532 11.154051 2.427012 9.160211 30 C 10.314964 5.130865 12.272698 2.759793 10.047772 31 C 11.573112 6.540531 13.554015 4.194428 11.161754 32 H 4.815366 4.307996 4.818147 5.734763 5.963501 33 H 3.209538 3.970056 6.241257 4.864521 3.848186 34 H 2.606906 4.769806 5.195670 6.221124 4.087216 35 H 6.524337 4.783931 5.824043 4.776962 6.758014 36 H 6.187963 5.754865 4.351266 6.315276 6.730468 37 H 6.970653 4.535998 5.919791 5.255087 7.676873 38 H 3.836885 5.791677 5.310832 5.737618 3.297991 39 H 4.770131 7.368438 3.384581 7.512388 4.504575 40 H 5.089558 8.654787 2.131770 10.078545 6.435003 41 H 5.884487 9.499879 2.096454 9.892514 5.820459 42 H 1.080632 7.070247 5.224424 8.401018 3.138203 43 H 7.785553 1.084942 9.978026 2.919977 8.587547 44 H 3.115017 8.586874 6.478942 8.736749 1.076624 45 H 9.013817 2.591823 11.357088 2.145737 9.406227 46 H 7.833050 4.051480 9.022617 2.143532 7.575181 47 H 10.868357 4.937092 13.252656 3.369383 10.900606 48 H 9.954530 5.899974 11.355457 3.420858 9.396793 26 27 28 29 30 26 C 0.000000 27 C 2.410863 0.000000 28 C 1.377218 2.778660 0.000000 29 C 2.805227 1.381062 2.444395 0.000000 30 C 2.402248 2.380949 1.408652 1.395002 0.000000 31 C 3.721216 3.682583 2.472001 2.424003 1.434689 32 H 6.802952 6.201720 8.076726 7.578197 8.406920 33 H 5.814396 5.302583 6.953995 6.533400 7.257759 34 H 7.144293 6.769126 8.390912 8.076202 8.796149 35 H 6.099413 4.558012 7.054098 5.763398 6.900558 36 H 7.586647 6.269288 8.652886 7.516034 8.612591 37 H 6.405551 5.431520 7.512541 6.698782 7.630447 38 H 6.970269 5.489304 7.853848 6.562537 7.665603 39 H 8.840917 7.177834 9.764114 8.272634 9.501622 40 H 11.183930 10.370906 12.435958 11.705938 12.666721 41 H 11.218788 9.595838 12.187967 10.696740 11.941513 42 H 9.267543 8.855646 10.437935 10.074203 10.798531 43 H 2.802701 4.310871 4.114832 5.282787 5.186861 44 H 9.717842 8.601484 10.507320 9.473520 10.386546 45 H 1.088409 3.406984 2.123342 3.893528 3.383606 46 H 3.372522 1.079176 3.857026 2.146836 3.373050 47 H 2.140004 3.864038 1.085401 3.426264 2.172668 48 H 3.891569 2.157296 3.427909 1.086399 2.158982 31 32 33 34 35 31 C 0.000000 32 H 9.812461 0.000000 33 H 8.587203 3.190329 0.000000 34 H 10.171501 2.507178 1.773796 0.000000 35 H 8.149715 3.077347 4.347133 4.791321 0.000000 36 H 9.894453 2.508196 4.749981 4.533712 1.777027 37 H 8.948310 2.464113 4.844126 4.809136 1.772813 38 H 8.837300 4.070416 2.700242 3.575911 3.642968 39 H 10.664097 4.254825 4.596454 4.599835 3.677749 40 H 14.033903 4.460573 6.219602 4.720235 6.478549 41 H 13.101826 5.717073 6.665908 6.136920 5.634974 42 H 12.104180 4.710479 3.565679 2.471799 6.871778 43 H 6.522275 5.254084 4.810464 5.567229 5.839757 44 H 11.409557 6.907098 4.731459 5.134772 7.385560 45 H 4.592349 6.814534 5.898039 7.072172 6.571973 46 H 4.566791 5.632547 4.902800 6.316656 3.669461 47 H 2.712288 8.942257 7.780357 9.181685 8.081173 48 H 2.636821 8.133386 7.105220 8.667038 6.004121 36 37 38 39 40 36 H 0.000000 37 H 1.766377 0.000000 38 H 4.092837 4.921454 0.000000 39 H 3.195590 4.753039 2.512088 0.000000 40 H 4.932807 6.060026 6.214033 4.916485 0.000000 41 H 4.511135 6.268940 4.887267 2.493808 4.217262 42 H 6.369583 7.048319 4.638258 5.371566 4.681042 43 H 6.795805 5.498919 6.788326 8.436760 9.519812 44 H 7.445562 8.458892 3.789369 4.925571 7.266037 45 H 7.904034 6.633013 7.428287 9.298711 11.184128 46 H 5.413828 4.779618 4.673235 6.198614 9.628374 47 H 9.644082 8.437979 8.845848 10.802596 13.317815 48 H 7.778085 7.123870 6.731495 8.313238 12.090270 41 42 43 44 45 41 H 0.000000 42 H 6.276032 0.000000 43 H 10.556385 7.760066 0.000000 44 H 6.150240 4.155111 9.386716 0.000000 45 H 11.615523 9.184873 2.092226 10.037373 0.000000 46 H 8.600860 8.373130 4.795195 7.983965 4.279388 47 H 13.223471 11.188947 4.532217 11.353480 2.441763 48 H 10.700198 10.581399 6.320392 9.609396 4.979808 46 47 48 46 H 0.000000 47 H 4.942410 0.000000 48 H 2.504573 4.322437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689253 0.0604407 0.0583849 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 3065.0942266396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.12D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000021 -0.005794 0.004164 Rot= 1.000000 0.000044 0.000721 0.000486 Ang= 0.10 deg. B after Tr= -0.018172 0.020178 -0.007857 Rot= 0.999999 0.000805 0.001011 -0.000278 Ang= 0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.11D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3243 503. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3572 3041. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.78899279 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0031 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003822174 0.008191687 -0.021058763 2 9 0.001163751 -0.000020604 0.002351777 3 9 -0.000389704 0.000488532 0.001520182 4 8 -0.002728468 0.005613367 0.006815389 5 7 0.009022117 0.003859209 -0.009089856 6 7 -0.006114673 0.002745934 -0.005875668 7 7 0.000279616 0.001849116 0.008437315 8 7 -0.014497299 0.025841610 -0.003001589 9 7 0.228403115 0.057419546 -0.042641646 10 6 -0.004238181 -0.022420317 0.017377559 11 6 -0.004392720 0.014418449 -0.009416706 12 6 0.007471093 -0.010947237 -0.015195827 13 6 -0.006462855 0.000218894 -0.002438722 14 6 -0.007334289 -0.002666718 0.005818042 15 6 -0.000594281 -0.000919550 0.012452337 16 6 0.008048778 0.002151282 0.000505473 17 6 -0.006958421 -0.000258750 -0.004147671 18 6 0.001001587 0.000952515 0.002025851 19 6 -0.012071432 -0.004699291 0.008458146 20 6 -0.003556408 0.003098666 -0.021272651 21 6 0.005447254 -0.025031731 0.019620119 22 6 -0.004686738 -0.006223901 0.017457281 23 6 0.020265797 0.002695741 0.007373911 24 6 -0.022611066 -0.003318173 -0.016215267 25 6 0.002162874 0.005977051 -0.018480589 26 6 0.019005566 0.001284880 0.017301361 27 6 -0.008173764 -0.001552940 0.005575248 28 6 0.011451066 0.003389555 -0.008168582 29 6 -0.004330881 -0.001621120 0.003451591 30 6 0.002453646 0.000757795 -0.012806331 31 6 -0.216504973 -0.055904166 0.058988955 32 1 0.004498247 -0.004852766 0.001766963 33 1 -0.001346622 0.004050859 0.001816204 34 1 0.000395649 -0.006222896 0.002765686 35 1 0.001739054 0.001550955 -0.001449216 36 1 0.000043761 0.000323604 -0.000527029 37 1 0.001048966 -0.002660283 -0.003088664 38 1 -0.001393388 -0.007287774 0.004169128 39 1 0.000527403 0.000905331 -0.002237041 40 1 0.003703480 0.000183106 0.003155023 41 1 0.005148130 0.002053696 -0.001414322 42 1 -0.002561423 0.003007846 -0.000102147 43 1 -0.002721800 -0.000043329 -0.004127736 44 1 -0.001622133 0.002916823 -0.000195459 45 1 0.000741206 0.001028040 -0.004545559 46 1 -0.001101833 0.000094631 -0.001852194 47 1 -0.000613994 0.000312641 -0.002547169 48 1 -0.000836983 -0.000729815 0.002692860 ------------------------------------------------------------------- Cartesian Forces: Max 0.228403115 RMS 0.028854670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238784678 RMS 0.015933019 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.10273819 RMS(Int)= 0.00624606 Iteration 2 RMS(Cart)= 0.01154379 RMS(Int)= 0.00040525 Iteration 3 RMS(Cart)= 0.00045880 RMS(Int)= 0.00000047 Iteration 4 RMS(Cart)= 0.00000075 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 18 19 17 21 20 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99670. Iteration 1 RMS(Cart)= 0.13264488 RMS(Int)= 0.00457544 Iteration 2 RMS(Cart)= 0.01023856 RMS(Int)= 0.00099516 Iteration 3 RMS(Cart)= 0.00004187 RMS(Int)= 0.00099487 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28891 0.00438 0.04174 0.00000 0.18695 3.47586 R2 3.30978 -0.00974 -0.05681 0.00000 -0.07729 3.23249 R3 2.56556 0.00244 0.01377 0.00000 0.02771 2.59328 R4 2.51164 0.02230 0.05261 0.00000 0.08691 2.59855 R5 2.73021 -0.01437 -0.04869 0.00000 -0.10501 2.62519 R6 1.84030 -0.00248 0.00143 0.00000 0.01503 1.85532 R7 2.56590 0.01081 0.00632 0.00000 0.01679 2.58269 R8 2.74379 -0.00220 0.01520 0.00000 -0.02159 2.72220 R9 2.63190 -0.03467 -0.08970 0.00000 -0.19435 2.43755 R10 2.43677 0.01514 0.01478 0.00000 0.01830 2.45507 R11 2.58609 0.00780 0.02797 0.00000 0.03233 2.61842 R12 2.55958 -0.02958 -0.05781 0.00000 -0.12178 2.43779 R13 2.46447 0.01997 0.04193 0.00000 0.02732 2.49179 R14 2.50766 0.02950 0.05878 0.00000 0.09459 2.60225 R15 2.23606 -0.05224 -0.04942 0.00000 -0.24855 1.98751 R16 3.02904 -0.01375 -0.05765 0.00000 -0.02569 3.00335 R17 2.95994 -0.00885 -0.02360 0.00000 -0.01903 2.94091 R18 2.93960 -0.00206 -0.02215 0.00000 -0.01373 2.92587 R19 2.91513 0.00021 -0.00660 0.00000 -0.01404 2.90109 R20 2.89426 -0.00812 -0.03626 0.00000 -0.08037 2.81389 R21 2.04893 0.00363 0.01315 0.00000 0.02259 2.07152 R22 2.04317 0.00690 0.01699 0.00000 0.03644 2.07961 R23 2.06195 -0.00406 -0.00662 0.00000 -0.02701 2.03494 R24 2.64512 0.00848 -0.00789 0.00000 0.00810 2.65322 R25 2.64280 -0.00705 0.00134 0.00000 -0.01058 2.63222 R26 2.05218 0.00144 0.00609 0.00000 0.00248 2.05466 R27 2.04825 0.00442 0.01421 0.00000 0.02819 2.07644 R28 2.04861 0.00477 0.01484 0.00000 0.02678 2.07539 R29 2.56248 0.02405 0.05505 0.00000 0.11005 2.67253 R30 2.62472 0.00862 0.00766 0.00000 0.02640 2.65112 R31 2.04197 0.00138 0.00126 0.00000 -0.00288 2.03910 R32 2.60032 -0.00062 -0.00598 0.00000 -0.03000 2.57032 R33 2.83919 -0.01346 -0.05363 0.00000 -0.11517 2.72402 R34 2.69688 -0.02814 -0.08033 0.00000 -0.16526 2.53162 R35 2.04761 -0.00134 -0.00344 0.00000 -0.00297 2.04464 R36 2.60290 0.00236 0.01209 0.00000 0.00565 2.60855 R37 2.05564 -0.00418 -0.01050 0.00000 -0.01526 2.04038 R38 2.02336 0.00701 0.01549 0.00000 0.03423 2.05758 R39 2.03488 -0.00037 0.00240 0.00000 0.01776 2.05264 R40 2.68136 -0.01015 -0.02474 0.00000 -0.11536 2.56600 R41 2.71650 -0.02570 -0.06188 0.00000 -0.11232 2.60418 R42 2.03197 0.00397 0.00759 0.00000 0.01014 2.04211 R43 2.58839 0.01503 0.02985 0.00000 0.04402 2.63241 R44 2.03633 0.00209 0.00948 0.00000 0.02994 2.06627 R45 2.58463 0.01825 0.03678 0.00000 0.06198 2.64661 R46 2.02469 0.00678 0.01886 0.00000 0.03352 2.05821 R47 2.69219 -0.01508 -0.03806 0.00000 -0.06818 2.62401 R48 2.05668 -0.00439 -0.01063 0.00000 -0.01620 2.04048 R49 2.66126 -0.00631 -0.01041 0.00000 -0.03539 2.62588 R50 2.06371 -0.00579 -0.01738 0.00000 -0.02809 2.03562 R51 2.67844 0.00789 0.02003 0.00000 0.05275 2.73119 A1 1.55637 0.00255 0.00264 0.00000 -0.03401 1.52236 A2 1.88946 -0.00137 -0.00044 0.00000 0.02595 1.91542 A3 2.13737 -0.01079 -0.03146 0.00000 -0.07673 2.06063 A4 1.85379 0.02014 0.05180 0.00000 0.10870 1.96249 A5 2.29132 -0.00935 -0.01964 0.00000 -0.03362 2.25770 A6 1.95602 -0.00009 0.00965 0.00000 0.04012 1.99614 A7 1.78525 0.00637 0.01299 0.00000 0.00005 1.78530 A8 1.77061 0.01449 0.02810 0.00000 0.05767 1.82828 A9 1.84118 0.00634 0.03002 0.00000 0.09121 1.93239 A10 1.91032 -0.00377 -0.00772 0.00000 0.05920 1.96951 A11 1.94919 -0.00701 -0.02415 0.00000 -0.02864 1.92056 A12 1.96982 -0.00833 -0.04754 0.00000 -0.14056 1.82925 A13 1.87619 0.00334 0.03233 0.00000 0.00456 1.88076 A14 1.91654 0.00901 0.01668 0.00000 0.01114 1.92769 A15 1.92798 0.00488 0.02156 0.00000 0.05053 1.97851 A16 2.02613 -0.00872 -0.04312 0.00000 -0.06241 1.96372 A17 1.85647 0.00039 -0.00280 0.00000 -0.07482 1.78166 A18 1.90342 0.00333 0.01933 0.00000 -0.00838 1.89504 A19 1.89498 -0.00217 -0.00780 0.00000 0.01959 1.91457 A20 1.84903 0.00224 0.01279 0.00000 0.07901 1.92804 A21 2.01700 -0.01785 -0.05569 0.00000 -0.13708 1.87992 A22 1.91477 -0.00029 -0.02858 0.00000 -0.00583 1.90894 A23 1.81740 0.01145 0.05412 0.00000 0.09293 1.91034 A24 1.84274 0.00919 0.05496 0.00000 0.08121 1.92395 A25 1.95608 0.00120 -0.01160 0.00000 -0.01150 1.94458 A26 1.91607 -0.00395 -0.01505 0.00000 -0.02016 1.89591 A27 2.05786 0.03125 0.09340 0.00000 0.25402 2.31188 A28 2.14966 -0.01699 -0.04039 0.00000 -0.09830 2.05136 A29 2.07565 -0.01427 -0.05303 0.00000 -0.15586 1.91979 A30 1.90586 0.00358 0.02843 0.00000 0.06904 1.97490 A31 1.92257 0.00125 0.00990 0.00000 0.02764 1.95020 A32 1.89626 0.00205 0.01776 0.00000 -0.00939 1.88687 A33 1.91295 -0.00202 -0.01384 0.00000 -0.01577 1.89719 A34 1.92615 -0.00324 -0.03117 0.00000 -0.05072 1.87543 A35 1.90002 -0.00160 -0.01207 0.00000 -0.02484 1.87519 A36 1.99560 -0.00504 -0.01865 0.00000 -0.05094 1.94466 A37 2.16831 -0.01191 -0.06804 0.00000 -0.09135 2.07696 A38 2.11645 0.01710 0.08885 0.00000 0.14474 2.26118 A39 2.06803 0.00898 0.01708 0.00000 0.02925 2.09728 A40 2.08102 -0.01379 -0.04850 0.00000 -0.11261 1.96841 A41 2.13412 0.00481 0.03144 0.00000 0.08333 2.21745 A42 2.12515 0.00326 0.01090 0.00000 0.02898 2.15413 A43 2.02361 0.00261 0.04114 0.00000 0.08008 2.10369 A44 2.13442 -0.00587 -0.05206 0.00000 -0.10913 2.02528 A45 2.02020 -0.00455 -0.02434 0.00000 -0.05102 1.96919 A46 2.09959 -0.00599 -0.01697 0.00000 -0.00897 2.09062 A47 2.16332 0.01056 0.04138 0.00000 0.06004 2.22336 A48 2.02924 0.00460 0.01346 0.00000 0.06876 2.09800 A49 2.13274 -0.00064 -0.02013 0.00000 -0.03368 2.09907 A50 2.12119 -0.00396 0.00668 0.00000 -0.03507 2.08612 A51 2.03061 0.01012 0.03317 0.00000 0.12690 2.15751 A52 2.14783 -0.00553 -0.02930 0.00000 -0.05135 2.09648 A53 2.10474 -0.00459 -0.00386 0.00000 -0.07575 2.02899 A54 1.97198 -0.02159 -0.04602 0.00000 -0.08847 1.88351 A55 2.16232 0.00413 -0.01521 0.00000 -0.07094 2.09138 A56 2.14884 0.01744 0.06127 0.00000 0.15933 2.30817 A57 1.88943 0.00783 0.03776 0.00000 0.10057 1.99000 A58 2.15795 -0.00947 -0.05657 0.00000 -0.14736 2.01059 A59 2.23296 0.00189 0.02165 0.00000 0.04805 2.28101 A60 2.03969 0.00337 0.02588 0.00000 0.10057 2.14026 A61 2.07189 0.00514 0.01006 0.00000 0.05152 2.12341 A62 2.17159 -0.00851 -0.03593 0.00000 -0.15220 2.01939 A63 2.07185 0.01517 0.05010 0.00000 0.05823 2.13007 A64 2.10964 -0.00786 -0.01555 0.00000 -0.01854 2.09109 A65 2.10170 -0.00730 -0.03455 0.00000 -0.03979 2.06190 A66 2.03810 -0.01872 -0.04187 0.00000 -0.07568 1.96242 A67 2.09796 0.00783 0.02938 0.00000 0.03250 2.13046 A68 2.14238 0.01155 0.01721 0.00000 0.04598 2.18836 A69 2.09787 0.00420 0.01470 0.00000 0.01999 2.11786 A70 2.09013 -0.00032 0.01217 0.00000 0.03500 2.12513 A71 2.09516 -0.00388 -0.02685 0.00000 -0.05500 2.04016 A72 2.07707 0.00724 0.03525 0.00000 0.06551 2.14258 A73 2.08539 -0.00418 -0.00643 0.00000 -0.02862 2.05676 A74 2.12068 -0.00306 -0.02877 0.00000 -0.03692 2.08376 A75 2.07503 0.00390 0.01792 0.00000 0.02245 2.09749 A76 2.11263 -0.00118 -0.01609 0.00000 -0.03056 2.08207 A77 2.09548 -0.00271 -0.00179 0.00000 0.00808 2.10356 A78 2.09653 0.00090 -0.00355 0.00000 -0.03853 2.05800 A79 2.08372 0.00235 0.01339 0.00000 0.04956 2.13328 A80 2.10292 -0.00324 -0.00983 0.00000 -0.01103 2.09189 A81 2.11812 -0.00893 -0.02973 0.00000 -0.02967 2.08845 A82 2.06527 0.00656 0.03155 0.00000 0.07407 2.13935 A83 2.09978 0.00237 -0.00181 0.00000 -0.04441 2.05536 A84 3.06590 0.00725 0.07587 0.00000 -0.15762 2.90828 A85 3.34758 -0.01479 -0.20708 0.00000 -0.45276 2.89482 D1 0.10569 -0.00527 -0.09615 0.00000 -0.15823 -0.05254 D2 3.16727 -0.00236 -0.05287 0.00000 -0.10500 3.06227 D3 -0.09248 0.00414 0.08731 0.00000 0.15312 0.06064 D4 3.12449 0.00072 0.01349 0.00000 0.02381 -3.13488 D5 -2.79257 0.00366 0.01822 0.00000 0.05190 -2.74067 D6 -0.66851 -0.00460 -0.02530 0.00000 -0.02803 -0.69654 D7 1.45758 -0.00045 -0.02524 0.00000 0.00768 1.46526 D8 -3.11318 -0.00251 -0.02710 0.00000 -0.00053 -3.11371 D9 0.06467 -0.00261 -0.06743 0.00000 -0.10362 -0.03895 D10 -1.05176 -0.00028 0.04574 0.00000 0.06761 -0.98415 D11 1.02843 -0.00066 0.05948 0.00000 0.07855 1.10697 D12 3.07823 0.00074 0.05654 0.00000 0.10395 -3.10100 D13 2.04350 0.00049 0.09710 0.00000 0.19386 2.23736 D14 -2.15950 0.00012 0.11084 0.00000 0.20480 -1.95470 D15 -0.10969 0.00152 0.10791 0.00000 0.23020 0.12051 D16 -0.01727 0.00030 0.01649 0.00000 0.01317 -0.00410 D17 3.13489 0.00102 0.01088 0.00000 0.01770 -3.13059 D18 3.16503 0.00013 -0.02881 0.00000 -0.10383 3.06120 D19 0.03401 0.00085 -0.03442 0.00000 -0.09930 -0.06529 D20 -0.08544 0.00408 0.07435 0.00000 0.11747 0.03203 D21 -3.14965 0.00270 0.03631 0.00000 0.07048 -3.07918 D22 0.00850 0.00027 -0.00140 0.00000 0.00534 0.01384 D23 -3.12070 -0.00079 -0.01507 0.00000 -0.01332 -3.13402 D24 -0.10061 0.00803 0.10610 0.00000 0.16730 0.06669 D25 -3.14051 0.00037 0.00163 0.00000 0.00200 -3.13851 D26 -0.03987 0.00370 0.04374 0.00000 0.08290 0.04303 D27 3.09124 0.00290 0.04903 0.00000 0.07568 -3.11626 D28 0.08928 -0.00683 -0.09526 0.00000 -0.16120 -0.07193 D29 3.12636 0.00074 0.01208 0.00000 0.00943 3.13579 D30 -0.92258 -0.00072 0.00264 0.00000 0.02645 -0.89614 D31 1.25568 0.00108 0.01262 0.00000 0.00696 1.26264 D32 -2.97584 -0.00094 0.00215 0.00000 0.02200 -2.95384 D33 -3.00767 0.00446 0.01989 0.00000 -0.01707 -3.02474 D34 -0.82941 0.00626 0.02988 0.00000 -0.03656 -0.86597 D35 1.22225 0.00424 0.01940 0.00000 -0.02152 1.20074 D36 1.15955 -0.00391 0.00762 0.00000 0.04546 1.20501 D37 -2.94537 -0.00211 0.01761 0.00000 0.02597 -2.91940 D38 -0.89371 -0.00413 0.00713 0.00000 0.04101 -0.85270 D39 1.18072 -0.00478 -0.04002 0.00000 -0.04397 1.13675 D40 -0.93867 -0.00008 -0.00785 0.00000 -0.00616 -0.94483 D41 -3.02413 -0.00169 -0.01761 0.00000 -0.02696 -3.05110 D42 -3.05779 -0.00446 -0.03623 0.00000 0.01552 -3.04227 D43 1.10601 0.00024 -0.00407 0.00000 0.05333 1.15934 D44 -0.97946 -0.00137 -0.01382 0.00000 0.03252 -0.94693 D45 -0.96488 0.00055 -0.01561 0.00000 -0.05623 -1.02111 D46 -3.08427 0.00526 0.01656 0.00000 -0.01842 -3.10269 D47 1.11345 0.00365 0.00680 0.00000 -0.03923 1.07422 D48 -3.10965 0.00185 0.00586 0.00000 -0.00259 -3.11224 D49 0.03694 0.00215 0.01041 0.00000 0.01316 0.05010 D50 1.16188 -0.00397 -0.03610 0.00000 -0.09951 1.06237 D51 -1.97472 -0.00368 -0.03154 0.00000 -0.08376 -2.05847 D52 -0.98716 -0.00140 -0.00871 0.00000 0.06082 -0.92633 D53 2.15944 -0.00110 -0.00415 0.00000 0.07657 2.23601 D54 1.15264 -0.00205 -0.02386 0.00000 -0.00737 1.14527 D55 -0.94899 -0.00259 -0.03143 0.00000 -0.05402 -1.00301 D56 -3.02883 -0.00262 -0.03366 0.00000 -0.03412 -3.06295 D57 -1.09396 0.00315 0.00155 0.00000 0.04335 -1.05062 D58 3.08759 0.00261 -0.00602 0.00000 -0.00331 3.08429 D59 1.00775 0.00258 -0.00825 0.00000 0.01659 1.02434 D60 -3.10111 -0.00011 -0.01978 0.00000 -0.05800 3.12407 D61 1.08044 -0.00065 -0.02734 0.00000 -0.10465 0.97579 D62 -0.99940 -0.00068 -0.02957 0.00000 -0.08476 -1.08415 D63 1.96550 -0.00336 -0.04130 0.00000 -0.06431 1.90119 D64 -1.26139 -0.00134 0.00210 0.00000 -0.01136 -1.27275 D65 -2.12689 -0.00067 -0.02963 0.00000 -0.05062 -2.17751 D66 0.92940 0.00135 0.01378 0.00000 0.00234 0.93174 D67 -0.09027 -0.00036 -0.02196 0.00000 0.01292 -0.07735 D68 2.96602 0.00165 0.02145 0.00000 0.06587 3.03190 D69 0.01268 -0.00075 -0.00621 0.00000 -0.00732 0.00536 D70 -3.13534 0.00010 -0.00048 0.00000 0.01076 -3.12458 D71 3.14949 -0.00104 -0.01054 0.00000 -0.02212 3.12737 D72 0.00147 -0.00019 -0.00482 0.00000 -0.00404 -0.00257 D73 3.13380 0.00017 0.00192 0.00000 0.00451 3.13831 D74 -0.00384 0.00010 0.00708 0.00000 0.01474 0.01090 D75 -0.00275 0.00035 0.00575 0.00000 0.01575 0.01301 D76 -3.14039 0.00028 0.01091 0.00000 0.02599 -3.11440 D77 3.13348 0.00093 0.00908 0.00000 0.01330 -3.13640 D78 -0.00398 0.00071 0.00538 0.00000 0.01153 0.00755 D79 -0.00164 -0.00001 0.00329 0.00000 -0.00410 -0.00573 D80 3.14409 -0.00022 -0.00041 0.00000 -0.00587 3.13821 D81 0.00411 -0.00027 -0.00517 0.00000 -0.02068 -0.01656 D82 -3.14031 -0.00010 -0.00004 0.00000 0.00469 -3.13563 D83 3.14150 -0.00017 -0.01017 0.00000 -0.03008 3.11143 D84 -0.00293 0.00000 -0.00504 0.00000 -0.00471 -0.00764 D85 0.06887 -0.00363 -0.06859 0.00000 -0.12616 -0.05729 D86 3.13088 -0.00064 0.00926 0.00000 0.01780 -3.13451 D87 -3.08563 -0.00266 -0.05431 0.00000 -0.10641 3.09115 D88 -0.02362 0.00033 0.02354 0.00000 0.03755 0.01393 D89 3.09022 0.00051 0.08849 0.00000 0.10313 -3.08983 D90 -0.04888 0.00039 0.08679 0.00000 0.08406 0.03518 D91 -0.03791 -0.00052 0.07359 0.00000 0.08240 0.04449 D92 3.10618 -0.00064 0.07188 0.00000 0.06333 -3.11368 D93 3.14030 0.00005 0.00157 0.00000 -0.01194 3.12836 D94 0.00328 0.00002 -0.00272 0.00000 0.00012 0.00340 D95 -0.00539 0.00028 0.00523 0.00000 -0.01018 -0.01557 D96 -3.14241 0.00024 0.00095 0.00000 0.00188 -3.14053 D97 -3.14141 0.00007 -0.00073 0.00000 0.02326 -3.11815 D98 -0.00446 0.00011 0.00363 0.00000 0.01145 0.00699 D99 0.00294 -0.00009 -0.00576 0.00000 -0.00123 0.00171 D100 3.13989 -0.00005 -0.00140 0.00000 -0.01304 3.12685 D101 3.13774 0.00001 0.00549 0.00000 -0.00176 3.13597 D102 -0.01053 0.00011 0.01516 0.00000 0.01396 0.00343 D103 -0.00634 0.00013 0.00720 0.00000 0.01703 0.01069 D104 -3.15461 0.00023 0.01686 0.00000 0.03276 -3.12185 D105 -3.13778 0.00004 -0.00504 0.00000 -0.00084 -3.13862 D106 -0.00692 0.00024 0.00588 0.00000 0.02402 0.01709 D107 0.00635 -0.00012 -0.00682 0.00000 -0.01932 -0.01296 D108 3.13721 0.00008 0.00410 0.00000 0.00554 -3.14043 D109 0.00719 -0.00033 -0.00778 0.00000 -0.01528 -0.00809 D110 -3.14445 0.00013 0.00349 0.00000 0.00719 -3.13726 D111 -3.12771 -0.00045 -0.01741 0.00000 -0.03060 3.12487 D112 0.00384 0.00002 -0.00613 0.00000 -0.00813 -0.00429 D113 -0.00739 0.00033 0.00719 0.00000 0.01953 0.01214 D114 -3.14429 -0.00003 0.00325 0.00000 0.00966 -3.13463 D115 -3.13802 0.00013 -0.00396 0.00000 -0.00576 3.13940 D116 0.00826 -0.00022 -0.00790 0.00000 -0.01563 -0.00737 D117 -0.00835 0.00065 0.00826 0.00000 0.01549 0.00714 D118 -3.15536 0.00081 0.01328 0.00000 0.02833 -3.12703 D119 3.14319 0.00018 -0.00291 0.00000 -0.00704 3.13615 D120 -0.00383 0.00034 0.00210 0.00000 0.00580 0.00198 D121 0.00854 -0.00067 -0.00806 0.00000 -0.01748 -0.00894 D122 3.15566 -0.00084 -0.01318 0.00000 -0.03007 3.12559 D123 -3.13779 -0.00029 -0.00406 0.00000 -0.00768 3.13771 D124 0.00933 -0.00046 -0.00919 0.00000 -0.02028 -0.01095 Item Value Threshold Converged? Maximum Force 0.238785 0.000450 NO RMS Force 0.015933 0.000300 NO Maximum Displacement 0.615679 0.001800 NO RMS Displacement 0.137193 0.001200 NO Predicted change in Energy=-1.795066D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770613 -1.509050 2.620382 2 9 0 -3.828018 -1.217776 1.718644 3 9 0 -7.140274 -1.203641 -1.617869 4 8 0 -0.990552 0.374973 -1.331180 5 7 0 -2.147005 2.019866 0.771608 6 7 0 1.595951 -0.943740 0.208800 7 7 0 -1.840137 2.714325 -0.364803 8 7 0 -3.363279 3.739861 0.878112 9 7 0 8.647344 0.919695 -1.486383 10 6 0 -1.573222 -0.132482 -0.176692 11 6 0 -0.867816 -1.488053 0.260020 12 6 0 -1.410204 0.813363 1.048361 13 6 0 -3.069947 -0.438693 -0.428262 14 6 0 -0.771049 -2.517082 -0.875124 15 6 0 0.495054 -1.267566 0.817900 16 6 0 -4.090622 -0.925839 0.403718 17 6 0 -3.561906 -0.232757 -1.715025 18 6 0 2.710768 -0.894883 1.030204 19 6 0 -5.433600 -1.183697 0.043158 20 6 0 -4.894820 -0.473539 -2.080433 21 6 0 -3.035455 2.618701 1.489861 22 6 0 2.429184 -1.216023 2.321560 23 6 0 -5.850712 -0.956413 -1.209476 24 6 0 3.993000 -0.538134 0.476580 25 6 0 -2.635803 3.727062 -0.291026 26 6 0 5.125230 -0.533327 1.226143 27 6 0 4.095228 -0.207343 -0.857289 28 6 0 6.358063 -0.192439 0.674420 29 6 0 5.309391 0.145166 -1.459795 30 6 0 6.452467 0.142989 -0.669712 31 6 0 7.706843 0.487616 -1.299494 32 1 0 -1.545145 -1.858854 1.038086 33 1 0 -0.348580 1.060539 1.199766 34 1 0 -1.789550 0.359946 1.948419 35 1 0 -0.124165 -2.197006 -1.688308 36 1 0 -1.759631 -2.762676 -1.287151 37 1 0 -0.347532 -3.442326 -0.461953 38 1 0 -1.155527 1.341084 -1.388909 39 1 0 -2.911113 0.117655 -2.501164 40 1 0 -6.131961 -1.563714 0.777022 41 1 0 -5.217905 -0.300561 -3.096057 42 1 0 -3.361698 2.174769 2.429026 43 1 0 3.072153 -1.264272 3.195696 44 1 0 -2.658137 4.495632 -1.050358 45 1 0 5.115272 -0.803721 2.285561 46 1 0 3.183932 -0.211661 -1.453766 47 1 0 7.238066 -0.203517 1.300028 48 1 0 5.378406 0.408359 -2.502068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.695251 0.000000 3 F 8.979877 4.701442 0.000000 4 O 4.718696 4.459763 6.355572 0.000000 5 N 4.937986 3.768954 6.405727 2.909429 0.000000 6 N 2.610840 5.636858 8.928936 3.286418 4.807228 7 N 5.793466 4.873792 6.709104 2.669877 1.366701 8 N 6.904755 5.049816 6.703269 4.672609 2.109276 9 N 9.209083 13.056632 15.930308 9.654525 11.082728 10 C 3.900273 3.139151 5.849482 1.389193 2.420972 11 C 2.873360 3.311107 6.553708 2.453130 3.768760 12 C 3.552579 3.228100 6.634063 2.455709 1.440526 13 C 5.018944 2.406418 4.309045 2.408567 2.887218 14 C 3.951129 4.214367 6.545519 2.936009 5.018852 15 C 1.839345 4.416194 8.014692 3.086017 4.217799 16 C 5.374508 1.372303 3.669382 3.783175 3.548263 17 C 6.260624 3.582061 3.709012 2.669932 3.641374 18 C 2.582647 6.582851 10.205422 4.570387 5.671031 19 C 6.726084 2.320842 2.381626 4.904990 4.647060 20 C 7.434184 4.015587 2.406050 4.065054 4.679925 21 C 5.727352 3.924163 6.412318 4.144178 1.289897 22 C 1.710560 6.286183 10.348613 5.250559 5.815052 23 C 7.669105 3.568400 1.375092 5.040690 5.147852 24 C 3.990281 7.948142 11.348101 5.379363 6.658083 25 C 6.891795 5.469147 6.809008 3.876245 2.069453 26 C 4.675320 8.992868 12.608739 6.690866 7.720803 27 C 4.984144 8.392510 11.305202 5.140896 6.824898 28 C 6.061339 10.290674 13.728882 7.638490 8.788624 29 C 6.323352 9.769971 12.523514 6.305444 8.005716 30 C 6.770333 10.641631 13.692152 7.475954 8.919136 31 C 8.213610 12.044523 14.946524 8.698182 10.185066 32 H 2.826440 2.466911 6.228071 3.303177 3.934173 33 H 3.142218 4.191234 7.693678 2.699595 2.082776 34 H 3.240234 2.587925 6.617662 3.375558 2.065912 35 H 4.454069 5.126865 7.086432 2.737379 5.284419 36 H 4.821051 3.962290 5.611710 3.230830 5.221232 37 H 3.806389 4.670911 7.244943 3.967468 5.881779 38 H 5.282774 4.831859 6.507322 0.981794 2.472167 39 H 6.513948 4.520052 4.517946 2.263544 3.861776 40 H 7.144683 2.512862 2.623328 5.885330 5.359287 41 H 8.366629 5.094547 2.587682 4.630513 5.456523 42 H 5.539236 3.497351 6.486035 4.795909 2.060706 43 H 2.384950 7.056643 11.290162 6.299627 6.625811 44 H 7.828593 6.455929 7.272779 4.454159 3.116124 45 H 4.414256 8.970802 12.868377 7.193832 7.937592 46 H 4.909787 7.761694 10.373051 4.217284 6.192809 47 H 6.728722 11.120350 14.705476 8.658410 9.659307 48 H 7.151763 10.257532 12.652972 6.475779 8.363355 6 7 8 9 10 6 N 0.000000 7 N 5.051452 0.000000 8 N 6.854055 2.217324 0.000000 9 N 7.487869 10.698873 12.561817 0.000000 10 C 3.293995 2.865474 4.394537 10.357719 0.000000 11 C 2.523697 4.358417 5.825844 9.969225 1.589305 12 C 3.581794 2.407391 3.522481 10.372585 1.556263 13 C 4.736193 3.384964 4.387821 11.843131 1.548302 14 C 3.041872 5.363860 6.995915 10.044461 2.611054 15 C 1.299169 4.765224 6.321762 8.749495 2.560350 16 C 5.689941 4.348115 4.745823 13.009006 2.702516 17 C 5.550684 3.670542 4.748210 12.265652 2.516225 18 C 1.385607 5.973538 7.641860 6.698421 4.515575 19 C 7.035596 5.317329 5.405996 14.319104 4.006982 20 C 6.898681 4.736766 5.371345 13.626599 3.843640 21 C 5.981808 2.208553 1.318599 12.175075 3.533346 22 C 2.287393 6.394629 7.758669 7.597844 4.840928 23 C 7.580532 5.502045 5.709670 14.621562 4.476876 24 C 2.445826 6.731411 8.519232 5.257510 5.619087 25 C 6.322497 1.290025 1.377051 11.688439 4.004776 26 C 3.695840 7.848228 9.509787 4.677003 6.855500 27 C 2.815175 6.633795 8.615182 4.731568 5.709653 28 C 4.843445 8.760122 10.488516 3.338670 7.977046 29 C 4.214209 7.675632 9.674856 3.426738 7.006697 30 C 5.053564 8.687463 10.567976 2.467328 8.045535 31 C 6.454977 9.847675 11.741664 1.051742 9.368287 32 H 3.375150 4.792608 5.888702 10.861865 2.111122 33 H 2.963166 2.721695 4.046064 9.389456 2.194922 34 H 4.023368 3.301008 3.878918 11.001815 2.192118 35 H 2.851052 5.368184 7.233586 9.310960 2.940580 36 H 4.099553 5.554705 7.038682 11.041045 2.861082 37 H 3.235733 6.335744 7.904069 10.049103 3.541010 38 H 3.917108 1.844796 3.970854 9.812408 1.953289 39 H 5.365081 3.528983 4.974368 11.630605 2.693639 40 H 7.773537 6.166453 5.983621 15.156457 4.872381 41 H 7.600290 5.287590 5.963108 14.011610 4.672757 42 H 6.263608 3.226725 2.203372 12.693413 3.913032 43 H 3.347157 7.255135 8.475101 7.600943 5.850937 44 H 7.019225 2.076575 2.188015 11.865553 4.833195 45 H 4.088785 8.232788 9.721671 5.447316 7.158855 46 H 2.412830 5.915108 7.994883 5.579418 4.926226 47 H 5.794150 9.679836 11.318868 3.318396 8.934459 48 H 4.846024 7.873546 9.946938 3.461075 7.350171 11 12 13 14 15 11 C 0.000000 12 C 2.492426 0.000000 13 C 2.534615 2.550060 0.000000 14 C 1.535192 3.898741 3.131184 0.000000 15 C 1.489046 2.830793 3.866417 2.455736 0.000000 16 C 3.274632 3.259605 1.404022 3.897057 4.617006 17 C 3.568571 3.655201 1.392908 3.703034 4.893411 18 C 3.708273 4.461036 5.979289 4.287756 2.256845 19 C 4.581053 4.602868 2.522721 4.935639 5.979648 20 C 4.766941 4.856750 2.461919 4.757555 6.171026 21 C 4.803811 2.468928 3.609438 6.090727 5.293307 22 C 3.897968 4.525522 6.197274 4.706701 2.450410 23 C 5.222194 5.286591 2.934447 5.324514 6.669019 24 C 4.957496 5.598937 7.121365 5.332869 3.589456 25 C 5.534154 3.433030 4.190565 6.542768 5.998191 26 C 6.145038 6.675109 8.361036 6.566331 4.705772 27 C 5.245988 5.914653 7.181735 5.386637 4.109936 28 C 7.352800 7.842031 9.495468 7.656976 5.962496 29 C 6.616876 7.203491 8.462757 6.663419 5.510131 30 C 7.557198 8.076062 9.543219 7.700478 6.300272 31 C 8.936449 9.420142 10.851557 9.004607 7.718414 32 H 1.096201 2.675642 2.547951 2.166302 2.135537 33 H 2.765511 1.100484 3.507707 4.157285 2.505516 34 H 2.667468 1.076844 2.815289 4.157767 3.024282 35 H 2.202638 4.266800 3.654725 1.087279 2.743788 36 H 2.194023 4.285414 2.802769 1.098807 3.427857 37 H 2.147352 4.639096 4.053947 1.098250 2.660368 38 H 3.287212 2.506718 2.784861 3.911169 3.794665 39 H 3.791768 3.916104 2.152133 3.763737 4.953483 40 H 5.290013 5.293308 3.477688 5.690156 6.633755 41 H 5.621092 5.737213 3.427818 5.442430 6.992286 42 H 4.933589 2.750998 3.883220 6.296216 5.414788 43 H 4.918498 5.386942 7.179140 5.736838 3.506474 44 H 6.381757 4.418264 4.990406 7.264293 6.829893 45 H 6.353619 6.835749 8.631100 6.897414 4.869866 46 H 4.580709 5.330797 6.341467 4.614289 3.674978 47 H 8.272664 8.711485 10.454541 8.615672 6.843454 48 H 7.088074 7.671688 8.740299 7.001496 6.138244 16 17 18 19 20 16 C 0.000000 17 C 2.291065 0.000000 18 C 6.830252 6.879036 0.000000 19 C 1.414244 2.738381 8.209043 0.000000 20 C 2.649966 1.402911 8.227914 2.303095 0.000000 21 C 3.854459 4.321951 6.750973 4.722529 5.076041 22 C 6.802219 7.290679 1.360155 8.186301 8.577288 23 C 2.387728 2.453139 8.849795 1.339676 1.380385 24 C 8.093241 7.872293 1.441488 9.458614 9.248558 25 C 4.924293 4.308782 7.189844 5.661704 5.094132 26 C 9.260797 9.176445 2.449233 10.644779 10.551702 27 C 8.313513 7.705067 2.439686 9.620947 9.076778 28 C 10.477889 10.203767 3.731323 11.850080 11.588598 29 C 9.642612 8.883010 3.746284 10.928705 10.241773 30 C 10.651355 10.075790 4.238774 11.981104 11.451252 31 C 12.003289 11.299394 5.683271 13.314174 12.662369 32 H 2.784311 3.780363 4.363725 4.070110 4.781693 33 H 4.310715 4.527039 3.634837 5.677302 5.812177 34 H 3.055204 4.112586 4.761363 4.392260 5.154517 35 H 4.661032 3.959426 4.137956 5.675814 5.087559 36 H 3.415629 3.135565 5.370591 4.214373 3.962178 37 H 4.592691 4.712083 4.250787 5.587900 5.666657 38 H 4.119130 2.893784 5.079360 5.169839 4.213475 39 H 3.304310 1.079043 6.715753 3.811828 2.112255 40 H 2.171015 3.819284 8.871600 1.081979 3.299099 41 H 3.729634 2.157355 8.957852 3.268199 1.079721 42 H 3.774517 4.796814 6.946532 4.611338 5.449700 43 H 7.695129 8.318050 2.226298 9.071539 9.588298 44 H 5.792987 4.859654 7.887429 6.415118 5.545851 45 H 9.397059 9.572049 2.714014 10.791268 10.925790 46 H 7.541845 6.750928 2.619310 8.800425 8.107252 47 H 11.387023 11.212975 4.587726 12.771515 12.597911 48 H 9.994306 8.997758 4.614291 11.221064 10.319627 21 22 23 24 25 21 C 0.000000 22 C 6.727489 0.000000 23 C 5.290891 9.005126 0.000000 24 C 7.771198 2.511773 9.995819 0.000000 25 C 2.135356 7.544123 5.754487 7.919732 0.000000 26 C 8.752234 2.989093 11.250890 1.357871 8.982558 27 C 8.021363 3.728031 9.980323 1.378070 7.817095 28 C 9.838985 4.381425 12.376869 2.398368 9.858205 29 C 9.189956 4.944398 11.217131 2.439125 8.793299 30 C 10.040596 5.194365 12.363990 2.797659 9.776791 31 C 11.301282 6.623300 13.634537 4.242550 10.884914 32 H 4.740636 4.225616 4.940024 5.721070 5.844530 33 H 3.119506 3.762596 6.336086 4.682742 3.816306 34 H 2.620024 4.518919 5.310191 6.034131 4.131432 35 H 6.462771 4.853964 5.878919 4.938587 6.584475 36 H 6.188598 5.741176 4.472758 6.414990 6.623945 37 H 6.911625 4.518243 6.084697 5.306165 7.527651 38 H 3.667935 5.758171 5.230243 5.789546 3.014872 39 H 4.711579 7.318206 3.385753 7.547436 4.241265 40 H 5.252531 8.706302 2.096208 10.181204 6.430875 41 H 5.857971 9.416296 2.095179 9.882355 5.545917 42 H 1.088826 6.711432 5.407235 8.078581 3.214844 43 H 7.435740 1.086209 9.955794 2.961221 8.345743 44 H 3.180872 8.359047 6.320019 8.479856 1.080640 45 H 8.875836 2.717786 11.510491 2.145331 9.340555 46 H 7.440206 3.978878 9.068579 2.118350 7.122838 47 H 10.655805 5.019367 13.348430 3.364594 10.745892 48 H 9.571528 5.882510 11.385363 3.418705 8.951538 26 27 28 29 30 26 C 0.000000 27 C 2.346882 0.000000 28 C 1.393011 2.732540 0.000000 29 C 2.776424 1.400525 2.401784 0.000000 30 C 2.411064 2.390501 1.388566 1.389554 0.000000 31 C 3.753118 3.704359 2.485562 2.427086 1.445286 32 H 6.803403 6.175252 8.085165 7.565723 8.419368 33 H 5.701202 5.058303 6.842880 6.318529 7.112742 34 H 7.009551 6.544037 8.265095 7.877627 8.650580 35 H 6.230409 4.738420 7.184710 5.921276 7.054446 36 H 7.660806 6.402646 8.737896 7.645680 8.732850 37 H 6.423633 5.509947 7.537779 6.772485 7.690100 38 H 7.056899 5.500061 7.941225 6.574984 7.735261 39 H 8.882533 7.203940 9.802964 8.286246 9.541042 40 H 11.313167 10.445386 12.565493 11.782536 12.781772 41 H 11.212316 9.578894 12.175025 10.663019 11.928180 42 H 8.989363 8.489997 10.156577 9.717509 10.490383 43 H 2.937438 4.311666 4.278184 5.354003 5.324311 44 H 9.542205 8.231840 10.307508 9.087117 10.104133 45 H 1.093425 3.357627 2.124610 3.868561 3.379051 46 H 3.324758 1.089157 3.821603 2.155211 3.379917 47 H 2.139699 3.812016 1.079775 3.384966 2.148745 48 H 3.853626 2.175072 3.377982 1.077203 2.140458 31 32 33 34 35 31 C 0.000000 32 H 9.826978 0.000000 33 H 8.453661 3.159235 0.000000 34 H 10.037266 2.410708 1.768532 0.000000 35 H 8.287524 3.093018 4.359236 4.747346 0.000000 36 H 10.008930 2.503922 4.774180 4.496730 1.776418 37 H 9.001048 2.488328 4.799698 4.727217 1.762005 38 H 8.903820 4.035061 2.726005 3.535869 3.697490 39 H 10.692140 4.277704 4.599183 4.595149 3.712879 40 H 14.143280 4.603709 6.364975 4.891745 6.524763 41 H 13.072795 5.745310 6.634532 6.134870 5.614664 42 H 11.800887 4.637315 3.439690 2.448717 6.822498 43 H 6.690007 5.131106 4.592375 5.275409 5.911002 44 H 11.115713 6.780844 4.711366 5.181795 7.184664 45 H 4.608298 6.857891 5.874360 7.010304 6.721948 46 H 4.579248 5.593455 4.597648 6.052860 3.865244 47 H 2.730372 8.941675 7.691885 9.068393 8.191862 48 H 2.621848 8.099908 6.850349 8.437344 6.142346 36 37 38 39 40 36 H 0.000000 37 H 1.771129 0.000000 38 H 4.149235 4.938939 0.000000 39 H 3.331073 4.837747 2.411632 0.000000 40 H 4.981525 6.206759 6.155810 4.893605 0.000000 41 H 4.614522 6.366296 4.702368 2.418697 4.175141 42 H 6.383961 6.999622 4.487633 5.361112 4.937583 43 H 6.759236 5.460454 6.758681 8.376360 9.521311 44 H 7.317542 8.288322 3.510502 4.619038 7.219587 45 H 7.991625 6.659827 7.577918 9.390662 11.373369 46 H 5.565452 4.887957 4.609353 6.193146 9.674209 47 H 9.705738 8.434202 8.948105 10.842419 13.449212 48 H 7.904623 7.195569 6.693383 8.294614 12.129718 41 42 43 44 45 41 H 0.000000 42 H 6.332402 0.000000 43 H 10.451792 7.335477 0.000000 44 H 5.808679 4.241169 9.167426 0.000000 45 H 11.661455 8.986156 2.283592 9.981853 0.000000 46 H 8.561302 7.975988 4.768436 7.513396 4.250079 47 H 13.209323 10.921807 4.698254 11.204515 2.416149 48 H 10.636597 10.189470 6.370323 9.132321 4.945682 46 47 48 46 H 0.000000 47 H 4.900964 0.000000 48 H 2.509797 4.276525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2773864 0.0608155 0.0587487 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 3080.4272862218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.76D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.017887 0.020467 -0.009611 Rot= 0.999999 0.001099 0.001142 0.000097 Ang= 0.18 deg. B after Tr= -0.017947 0.026449 -0.013704 Rot= 1.000000 0.000729 0.000336 -0.000505 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1675. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3465 3310. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1675. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3491 1411. Error on total polarization charges = 0.02176 SCF Done: E(RB3LYP) = -1795.75266558 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0028 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004627982 -0.003109286 -0.025897486 2 9 0.005888821 0.002399935 -0.000832886 3 9 0.018197202 0.003969083 0.006857244 4 8 0.010744581 0.000268877 -0.005481269 5 7 0.051475807 -0.033234645 -0.020833292 6 7 -0.016319363 -0.005281696 -0.002315354 7 7 0.010378982 -0.023228066 0.000392424 8 7 -0.024224510 0.026292141 -0.010121577 9 7 0.308643066 0.132590181 -0.076444912 10 6 -0.002239206 -0.021657714 0.026090411 11 6 -0.008597716 0.007961403 -0.018019027 12 6 0.006548736 0.001299479 -0.018804199 13 6 -0.020566334 -0.002801482 -0.006948791 14 6 -0.006429720 -0.011326475 0.001261123 15 6 0.019569208 0.002139854 0.027051577 16 6 -0.004181406 -0.004698624 0.010968911 17 6 -0.020484603 -0.000639805 -0.015333479 18 6 -0.024705227 -0.006299413 0.003114381 19 6 0.010402437 -0.008593935 0.044685423 20 6 -0.001601183 0.004880361 -0.025413474 21 6 -0.018615654 0.019869900 0.014962663 22 6 0.007437603 0.001969875 0.026807575 23 6 0.004985604 0.007895394 -0.028228880 24 6 -0.013333168 -0.002467632 -0.010032575 25 6 -0.019370658 0.024045000 0.024724420 26 6 0.040660257 0.000552717 0.029697701 27 6 -0.002977694 0.011571596 -0.037957638 28 6 0.002080711 -0.003537506 0.009872371 29 6 -0.016890154 -0.007023001 0.011966958 30 6 0.004861879 -0.003805467 -0.023312875 31 6 -0.303760313 -0.124864337 0.094774679 32 1 0.008183001 -0.004039894 -0.000075981 33 1 -0.006602915 -0.000880364 -0.002363951 34 1 -0.004836698 -0.002373998 0.005698782 35 1 0.000635875 0.004067406 0.000359392 36 1 0.003327593 0.002259424 0.001947430 37 1 -0.001664876 0.001763010 -0.002507695 38 1 -0.000727017 -0.003918334 0.004585664 39 1 0.002519340 0.000752521 0.001569334 40 1 0.003796435 -0.000613209 0.005359571 41 1 0.003630871 0.002472957 -0.005158179 42 1 -0.003663702 0.010671655 -0.003992451 43 1 0.002719654 0.001838351 -0.007120194 44 1 -0.002832430 0.000808713 0.002707275 45 1 -0.001377764 0.001968618 -0.006327990 46 1 0.004693576 0.000233267 0.001101466 47 1 0.002243660 -0.000006585 0.000546438 48 1 -0.002994607 -0.000140249 -0.003579060 ------------------------------------------------------------------- Cartesian Forces: Max 0.308643066 RMS 0.042647021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.344052888 RMS 0.023648600 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 -- 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 18 19 17 21 23 20 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 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)= 0.00629638 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47586 -0.01559 0.00000 -0.00227 -0.00227 3.47359 R2 3.23249 0.00376 0.00000 0.00055 0.00055 3.23304 R3 2.59328 -0.00018 0.00000 -0.00003 -0.00003 2.59325 R4 2.59855 -0.01982 0.00000 -0.00288 -0.00288 2.59567 R5 2.62519 0.00361 0.00000 0.00053 0.00053 2.62572 R6 1.85532 -0.00400 0.00000 -0.00058 -0.00058 1.85474 R7 2.58269 -0.00517 0.00000 -0.00075 -0.00075 2.58194 R8 2.72220 0.02313 0.00000 0.00336 0.00336 2.72556 R9 2.43755 0.06152 0.00000 0.00894 0.00894 2.44649 R10 2.45507 -0.01381 0.00000 -0.00201 -0.00201 2.45307 R11 2.61842 0.00364 0.00000 0.00053 0.00053 2.61895 R12 2.43779 0.04440 0.00000 0.00645 0.00645 2.44425 R13 2.49179 0.01456 0.00000 0.00212 0.00211 2.49391 R14 2.60225 -0.01340 0.00000 -0.00195 -0.00195 2.60030 R15 1.98751 0.34405 0.00000 0.05000 0.05000 2.03751 R16 3.00335 0.00177 0.00000 0.00026 0.00026 3.00361 R17 2.94091 0.00691 0.00000 0.00100 0.00100 2.94191 R18 2.92587 -0.00147 0.00000 -0.00021 -0.00021 2.92565 R19 2.90109 0.00113 0.00000 0.00016 0.00016 2.90126 R20 2.81389 0.00935 0.00000 0.00136 0.00136 2.81525 R21 2.07152 -0.00374 0.00000 -0.00054 -0.00054 2.07097 R22 2.07961 -0.00689 0.00000 -0.00100 -0.00100 2.07861 R23 2.03494 0.00747 0.00000 0.00109 0.00109 2.03603 R24 2.65322 -0.01178 0.00000 -0.00171 -0.00171 2.65151 R25 2.63222 0.01816 0.00000 0.00264 0.00264 2.63485 R26 2.05466 0.00131 0.00000 0.00019 0.00019 2.05485 R27 2.07644 -0.00423 0.00000 -0.00061 -0.00061 2.07583 R28 2.07539 -0.00307 0.00000 -0.00045 -0.00045 2.07495 R29 2.67253 -0.02377 0.00000 -0.00346 -0.00346 2.66908 R30 2.65112 -0.01493 0.00000 -0.00217 -0.00217 2.64895 R31 2.03910 0.00062 0.00000 0.00009 0.00009 2.03919 R32 2.57032 0.00804 0.00000 0.00117 0.00117 2.57149 R33 2.72402 0.02441 0.00000 0.00355 0.00355 2.72757 R34 2.53162 0.04408 0.00000 0.00641 0.00641 2.53803 R35 2.04464 0.00140 0.00000 0.00020 0.00020 2.04485 R36 2.60855 0.00773 0.00000 0.00112 0.00112 2.60967 R37 2.04038 0.00416 0.00000 0.00060 0.00060 2.04098 R38 2.05758 -0.00670 0.00000 -0.00097 -0.00097 2.05661 R39 2.05264 -0.00420 0.00000 -0.00061 -0.00061 2.05203 R40 2.56600 0.04407 0.00000 0.00640 0.00640 2.57241 R41 2.60418 0.02469 0.00000 0.00359 0.00359 2.60776 R42 2.04211 -0.00127 0.00000 -0.00018 -0.00018 2.04193 R43 2.63241 -0.00301 0.00000 -0.00044 -0.00044 2.63197 R44 2.06627 -0.00661 0.00000 -0.00096 -0.00096 2.06531 R45 2.64661 -0.00969 0.00000 -0.00141 -0.00141 2.64520 R46 2.05821 -0.00453 0.00000 -0.00066 -0.00066 2.05755 R47 2.62401 0.00910 0.00000 0.00132 0.00132 2.62533 R48 2.04048 0.00160 0.00000 0.00023 0.00023 2.04071 R49 2.62588 0.01620 0.00000 0.00235 0.00236 2.62823 R50 2.03562 0.00324 0.00000 0.00047 0.00047 2.03609 R51 2.73119 -0.00144 0.00000 -0.00021 -0.00021 2.73099 A1 1.52236 0.00663 0.00000 0.00096 0.00096 1.52332 A2 1.91542 -0.00827 0.00000 -0.00120 -0.00120 1.91421 A3 2.06063 0.02051 0.00000 0.00298 0.00298 2.06361 A4 1.96249 -0.02809 0.00000 -0.00408 -0.00408 1.95841 A5 2.25770 0.00760 0.00000 0.00110 0.00110 2.25880 A6 1.99614 -0.00057 0.00000 -0.00008 -0.00008 1.99606 A7 1.78530 0.00647 0.00000 0.00094 0.00095 1.78625 A8 1.82828 -0.01427 0.00000 -0.00207 -0.00208 1.82620 A9 1.93239 -0.00847 0.00000 -0.00123 -0.00123 1.93115 A10 1.96951 -0.00403 0.00000 -0.00059 -0.00058 1.96893 A11 1.92056 0.00776 0.00000 0.00113 0.00113 1.92168 A12 1.82925 0.01452 0.00000 0.00211 0.00211 1.83137 A13 1.88076 -0.00340 0.00000 -0.00049 -0.00049 1.88026 A14 1.92769 -0.00645 0.00000 -0.00094 -0.00094 1.92675 A15 1.97851 -0.00786 0.00000 -0.00114 -0.00114 1.97737 A16 1.96372 0.00399 0.00000 0.00058 0.00058 1.96430 A17 1.78166 0.00531 0.00000 0.00077 0.00077 1.78243 A18 1.89504 0.00388 0.00000 0.00056 0.00056 1.89560 A19 1.91457 -0.00092 0.00000 -0.00013 -0.00013 1.91443 A20 1.92804 -0.00474 0.00000 -0.00069 -0.00069 1.92735 A21 1.87992 0.03202 0.00000 0.00465 0.00465 1.88457 A22 1.90894 -0.00911 0.00000 -0.00132 -0.00132 1.90761 A23 1.91034 -0.01173 0.00000 -0.00170 -0.00170 1.90863 A24 1.92395 -0.00767 0.00000 -0.00112 -0.00112 1.92284 A25 1.94458 -0.00922 0.00000 -0.00134 -0.00134 1.94324 A26 1.89591 0.00548 0.00000 0.00080 0.00079 1.89670 A27 2.31188 -0.03678 0.00000 -0.00534 -0.00535 2.30653 A28 2.05136 0.01190 0.00000 0.00173 0.00173 2.05309 A29 1.91979 0.02488 0.00000 0.00362 0.00362 1.92341 A30 1.97490 -0.00570 0.00000 -0.00083 -0.00083 1.97407 A31 1.95020 -0.00134 0.00000 -0.00020 -0.00020 1.95001 A32 1.88687 0.00389 0.00000 0.00057 0.00057 1.88743 A33 1.89719 0.00246 0.00000 0.00036 0.00036 1.89754 A34 1.87543 0.00133 0.00000 0.00019 0.00019 1.87562 A35 1.87519 -0.00029 0.00000 -0.00004 -0.00004 1.87515 A36 1.94466 0.00407 0.00000 0.00059 0.00059 1.94525 A37 2.07696 0.00574 0.00000 0.00083 0.00083 2.07780 A38 2.26118 -0.00984 0.00000 -0.00143 -0.00143 2.25975 A39 2.09728 -0.00340 0.00000 -0.00049 -0.00049 2.09678 A40 1.96841 0.01315 0.00000 0.00191 0.00191 1.97032 A41 2.21745 -0.00976 0.00000 -0.00142 -0.00142 2.21603 A42 2.15413 -0.00240 0.00000 -0.00035 -0.00035 2.15378 A43 2.10369 -0.00182 0.00000 -0.00026 -0.00026 2.10343 A44 2.02528 0.00421 0.00000 0.00061 0.00061 2.02590 A45 1.96919 0.00300 0.00000 0.00044 0.00044 1.96962 A46 2.09062 -0.00007 0.00000 -0.00001 -0.00001 2.09061 A47 2.22336 -0.00293 0.00000 -0.00043 -0.00043 2.22293 A48 2.09800 -0.01294 0.00000 -0.00188 -0.00188 2.09612 A49 2.09907 -0.00012 0.00000 -0.00002 -0.00002 2.09905 A50 2.08612 0.01306 0.00000 0.00190 0.00190 2.08802 A51 2.15751 -0.02349 0.00000 -0.00341 -0.00341 2.15410 A52 2.09648 0.00630 0.00000 0.00091 0.00091 2.09740 A53 2.02899 0.01720 0.00000 0.00250 0.00250 2.03149 A54 1.88351 0.02089 0.00000 0.00304 0.00303 1.88654 A55 2.09138 -0.00023 0.00000 -0.00003 -0.00003 2.09135 A56 2.30817 -0.02062 0.00000 -0.00300 -0.00300 2.30517 A57 1.99000 -0.01287 0.00000 -0.00187 -0.00187 1.98813 A58 2.01059 0.01326 0.00000 0.00193 0.00193 2.01252 A59 2.28101 -0.00026 0.00000 -0.00004 -0.00004 2.28097 A60 2.14026 -0.01296 0.00000 -0.00188 -0.00188 2.13838 A61 2.12341 -0.01073 0.00000 -0.00156 -0.00156 2.12185 A62 2.01939 0.02370 0.00000 0.00344 0.00344 2.02283 A63 2.13007 -0.00057 0.00000 -0.00008 -0.00008 2.12999 A64 2.09109 0.00258 0.00000 0.00038 0.00038 2.09147 A65 2.06190 -0.00200 0.00000 -0.00029 -0.00029 2.06161 A66 1.96242 0.01539 0.00000 0.00224 0.00224 1.96466 A67 2.13046 -0.00364 0.00000 -0.00053 -0.00053 2.12993 A68 2.18836 -0.01144 0.00000 -0.00166 -0.00166 2.18670 A69 2.11786 -0.00152 0.00000 -0.00022 -0.00022 2.11764 A70 2.12513 -0.00065 0.00000 -0.00009 -0.00009 2.12504 A71 2.04016 0.00217 0.00000 0.00032 0.00032 2.04048 A72 2.14258 -0.00758 0.00000 -0.00110 -0.00110 2.14148 A73 2.05676 0.00548 0.00000 0.00080 0.00080 2.05756 A74 2.08376 0.00210 0.00000 0.00030 0.00030 2.08406 A75 2.09749 -0.00200 0.00000 -0.00029 -0.00029 2.09719 A76 2.08207 0.00159 0.00000 0.00023 0.00023 2.08230 A77 2.10356 0.00041 0.00000 0.00006 0.00006 2.10362 A78 2.05800 0.00958 0.00000 0.00139 0.00139 2.05939 A79 2.13328 -0.00818 0.00000 -0.00119 -0.00119 2.13209 A80 2.09189 -0.00140 0.00000 -0.00020 -0.00020 2.09169 A81 2.08845 0.00353 0.00000 0.00051 0.00051 2.08896 A82 2.13935 -0.01206 0.00000 -0.00175 -0.00175 2.13760 A83 2.05536 0.00853 0.00000 0.00124 0.00124 2.05660 A84 2.90828 0.02753 0.00000 0.00400 0.00400 2.91228 A85 2.89482 0.01970 0.00000 0.00286 0.00286 2.89768 D1 -0.05254 0.00282 0.00000 0.00041 0.00041 -0.05213 D2 3.06227 0.00165 0.00000 0.00024 0.00024 3.06251 D3 0.06064 -0.00344 0.00000 -0.00050 -0.00050 0.06014 D4 -3.13488 -0.00122 0.00000 -0.00018 -0.00018 -3.13506 D5 -2.74067 -0.00430 0.00000 -0.00062 -0.00063 -2.74130 D6 -0.69654 0.00577 0.00000 0.00084 0.00084 -0.69570 D7 1.46526 0.00029 0.00000 0.00004 0.00004 1.46530 D8 -3.11371 0.00192 0.00000 0.00028 0.00028 -3.11343 D9 -0.03895 0.00232 0.00000 0.00034 0.00034 -0.03862 D10 -0.98415 -0.00235 0.00000 -0.00034 -0.00034 -0.98449 D11 1.10697 0.00206 0.00000 0.00030 0.00030 1.10727 D12 -3.10100 -0.00371 0.00000 -0.00054 -0.00054 -3.10153 D13 2.23736 -0.00140 0.00000 -0.00020 -0.00020 2.23716 D14 -1.95470 0.00301 0.00000 0.00044 0.00044 -1.95427 D15 0.12051 -0.00276 0.00000 -0.00040 -0.00040 0.12011 D16 -0.00410 0.00156 0.00000 0.00023 0.00023 -0.00388 D17 -3.13059 -0.00058 0.00000 -0.00008 -0.00008 -3.13068 D18 3.06120 0.00238 0.00000 0.00035 0.00035 3.06155 D19 -0.06529 0.00024 0.00000 0.00003 0.00003 -0.06525 D20 0.03203 -0.00229 0.00000 -0.00033 -0.00033 0.03170 D21 -3.07918 -0.00131 0.00000 -0.00019 -0.00019 -3.07937 D22 0.01384 0.00018 0.00000 0.00003 0.00003 0.01387 D23 -3.13402 0.00045 0.00000 0.00006 0.00006 -3.13395 D24 0.06669 -0.00324 0.00000 -0.00047 -0.00047 0.06622 D25 -3.13851 0.00143 0.00000 0.00021 0.00021 -3.13830 D26 0.04303 -0.00386 0.00000 -0.00056 -0.00056 0.04247 D27 -3.11626 -0.00102 0.00000 -0.00015 -0.00015 -3.11641 D28 -0.07193 0.00560 0.00000 0.00081 0.00081 -0.07111 D29 3.13579 0.00035 0.00000 0.00005 0.00005 3.13584 D30 -0.89614 -0.00271 0.00000 -0.00039 -0.00039 -0.89653 D31 1.26264 -0.00049 0.00000 -0.00007 -0.00007 1.26257 D32 -2.95384 -0.00111 0.00000 -0.00016 -0.00016 -2.95401 D33 -3.02474 -0.00210 0.00000 -0.00031 -0.00031 -3.02505 D34 -0.86597 0.00011 0.00000 0.00002 0.00002 -0.86595 D35 1.20074 -0.00050 0.00000 -0.00007 -0.00007 1.20066 D36 1.20501 -0.00037 0.00000 -0.00005 -0.00005 1.20495 D37 -2.91940 0.00184 0.00000 0.00027 0.00027 -2.91914 D38 -0.85270 0.00123 0.00000 0.00018 0.00018 -0.85252 D39 1.13675 0.00341 0.00000 0.00050 0.00050 1.13725 D40 -0.94483 -0.00042 0.00000 -0.00006 -0.00006 -0.94489 D41 -3.05110 0.00394 0.00000 0.00057 0.00057 -3.05052 D42 -3.04227 0.00022 0.00000 0.00003 0.00003 -3.04224 D43 1.15934 -0.00362 0.00000 -0.00053 -0.00053 1.15881 D44 -0.94693 0.00074 0.00000 0.00011 0.00011 -0.94682 D45 -1.02111 0.00107 0.00000 0.00016 0.00016 -1.02096 D46 -3.10269 -0.00277 0.00000 -0.00040 -0.00040 -3.10309 D47 1.07422 0.00159 0.00000 0.00023 0.00023 1.07445 D48 -3.11224 -0.00077 0.00000 -0.00011 -0.00011 -3.11236 D49 0.05010 -0.00109 0.00000 -0.00016 -0.00016 0.04994 D50 1.06237 0.00705 0.00000 0.00102 0.00102 1.06339 D51 -2.05847 0.00673 0.00000 0.00098 0.00098 -2.05750 D52 -0.92633 -0.00497 0.00000 -0.00072 -0.00072 -0.92706 D53 2.23601 -0.00529 0.00000 -0.00077 -0.00077 2.23524 D54 1.14527 -0.00058 0.00000 -0.00008 -0.00008 1.14519 D55 -1.00301 0.00151 0.00000 0.00022 0.00022 -1.00279 D56 -3.06295 0.00021 0.00000 0.00003 0.00003 -3.06292 D57 -1.05062 -0.00310 0.00000 -0.00045 -0.00045 -1.05107 D58 3.08429 -0.00102 0.00000 -0.00015 -0.00015 3.08414 D59 1.02434 -0.00232 0.00000 -0.00034 -0.00034 1.02401 D60 3.12407 0.00086 0.00000 0.00012 0.00012 3.12420 D61 0.97579 0.00294 0.00000 0.00043 0.00043 0.97622 D62 -1.08415 0.00164 0.00000 0.00024 0.00024 -1.08391 D63 1.90119 0.00463 0.00000 0.00067 0.00067 1.90186 D64 -1.27275 0.00353 0.00000 0.00051 0.00051 -1.27223 D65 -2.17751 0.00024 0.00000 0.00003 0.00004 -2.17747 D66 0.93174 -0.00086 0.00000 -0.00013 -0.00013 0.93161 D67 -0.07735 -0.00134 0.00000 -0.00019 -0.00019 -0.07755 D68 3.03190 -0.00244 0.00000 -0.00035 -0.00035 3.03154 D69 0.00536 0.00034 0.00000 0.00005 0.00005 0.00541 D70 -3.12458 -0.00020 0.00000 -0.00003 -0.00003 -3.12461 D71 3.12737 0.00058 0.00000 0.00008 0.00008 3.12746 D72 -0.00257 0.00004 0.00000 0.00001 0.00001 -0.00257 D73 3.13831 -0.00052 0.00000 -0.00008 -0.00008 3.13823 D74 0.01090 -0.00050 0.00000 -0.00007 -0.00007 0.01083 D75 0.01301 -0.00007 0.00000 -0.00001 -0.00001 0.01300 D76 -3.11440 -0.00005 0.00000 -0.00001 -0.00001 -3.11441 D77 -3.13640 -0.00020 0.00000 -0.00003 -0.00003 -3.13643 D78 0.00755 -0.00021 0.00000 -0.00003 -0.00003 0.00751 D79 -0.00573 0.00023 0.00000 0.00003 0.00003 -0.00570 D80 3.13821 0.00021 0.00000 0.00003 0.00003 3.13825 D81 -0.01656 0.00048 0.00000 0.00007 0.00007 -0.01650 D82 -3.13563 -0.00003 0.00000 -0.00000 -0.00000 -3.13563 D83 3.11143 0.00042 0.00000 0.00006 0.00006 3.11149 D84 -0.00764 -0.00009 0.00000 -0.00001 -0.00001 -0.00765 D85 -0.05729 0.00290 0.00000 0.00042 0.00042 -0.05687 D86 -3.13451 -0.00016 0.00000 -0.00002 -0.00002 -3.13453 D87 3.09115 0.00260 0.00000 0.00038 0.00038 3.09153 D88 0.01393 -0.00046 0.00000 -0.00007 -0.00007 0.01386 D89 -3.08983 -0.00035 0.00000 -0.00005 -0.00005 -3.08988 D90 0.03518 0.00012 0.00000 0.00002 0.00002 0.03520 D91 0.04449 -0.00002 0.00000 -0.00000 -0.00000 0.04449 D92 -3.11368 0.00044 0.00000 0.00006 0.00006 -3.11362 D93 3.12836 0.00043 0.00000 0.00006 0.00006 3.12842 D94 0.00340 -0.00014 0.00000 -0.00002 -0.00002 0.00338 D95 -0.01557 0.00043 0.00000 0.00006 0.00006 -0.01551 D96 -3.14053 -0.00015 0.00000 -0.00002 -0.00002 -3.14055 D97 -3.11815 -0.00064 0.00000 -0.00009 -0.00009 -3.11824 D98 0.00699 -0.00010 0.00000 -0.00001 -0.00001 0.00698 D99 0.00171 -0.00025 0.00000 -0.00004 -0.00004 0.00168 D100 3.12685 0.00029 0.00000 0.00004 0.00004 3.12689 D101 3.13597 0.00019 0.00000 0.00003 0.00003 3.13600 D102 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D103 0.01069 -0.00031 0.00000 -0.00004 -0.00004 0.01065 D104 -3.12185 -0.00050 0.00000 -0.00007 -0.00007 -3.12192 D105 -3.13862 0.00002 0.00000 0.00000 0.00000 -3.13862 D106 0.01709 -0.00038 0.00000 -0.00005 -0.00005 0.01704 D107 -0.01296 0.00047 0.00000 0.00007 0.00007 -0.01289 D108 -3.14043 0.00008 0.00000 0.00001 0.00001 -3.14042 D109 -0.00809 0.00038 0.00000 0.00006 0.00006 -0.00804 D110 -3.13726 -0.00019 0.00000 -0.00003 -0.00003 -3.13729 D111 3.12487 0.00055 0.00000 0.00008 0.00008 3.12495 D112 -0.00429 -0.00003 0.00000 -0.00000 -0.00000 -0.00430 D113 0.01214 -0.00058 0.00000 -0.00008 -0.00008 0.01206 D114 -3.13463 -0.00015 0.00000 -0.00002 -0.00002 -3.13466 D115 3.13940 -0.00015 0.00000 -0.00002 -0.00002 3.13938 D116 -0.00737 0.00027 0.00000 0.00004 0.00004 -0.00733 D117 0.00714 -0.00054 0.00000 -0.00008 -0.00008 0.00706 D118 -3.12703 -0.00126 0.00000 -0.00018 -0.00018 -3.12722 D119 3.13615 0.00005 0.00000 0.00001 0.00001 3.13616 D120 0.00198 -0.00067 0.00000 -0.00010 -0.00010 0.00188 D121 -0.00894 0.00056 0.00000 0.00008 0.00008 -0.00886 D122 3.12559 0.00117 0.00000 0.00017 0.00017 3.12576 D123 3.13771 0.00017 0.00000 0.00002 0.00002 3.13773 D124 -0.01095 0.00078 0.00000 0.00011 0.00011 -0.01084 Item Value Threshold Converged? Maximum Force 0.344053 0.000450 NO RMS Force 0.023649 0.000300 NO Maximum Displacement 0.049938 0.001800 NO RMS Displacement 0.006295 0.001200 NO Predicted change in Energy=-5.323181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768440 -1.511876 2.619694 2 9 0 -3.817484 -1.214153 1.719344 3 9 0 -7.136557 -1.209885 -1.611026 4 8 0 -0.988650 0.372764 -1.333204 5 7 0 -2.150033 2.024742 0.769967 6 7 0 1.593690 -0.946016 0.209684 7 7 0 -1.844952 2.723705 -0.363685 8 7 0 -3.369858 3.750487 0.882433 9 7 0 8.673770 0.925958 -1.491379 10 6 0 -1.574016 -0.133338 -0.179152 11 6 0 -0.869243 -1.489076 0.258559 12 6 0 -1.413854 0.815299 1.044795 13 6 0 -3.070333 -0.440009 -0.431893 14 6 0 -0.772456 -2.517326 -0.877405 15 6 0 0.493737 -1.269456 0.818430 16 6 0 -4.086334 -0.926222 0.404812 17 6 0 -3.563635 -0.236262 -1.720003 18 6 0 2.708817 -0.897504 1.031159 19 6 0 -5.428227 -1.186034 0.048808 20 6 0 -4.895621 -0.478374 -2.083509 21 6 0 -3.041251 2.626455 1.490892 22 6 0 2.427735 -1.218884 2.323215 23 6 0 -5.847621 -0.960646 -1.207031 24 6 0 3.992720 -0.540386 0.476753 25 6 0 -2.642249 3.739175 -0.285423 26 6 0 5.127785 -0.535884 1.228175 27 6 0 4.095509 -0.208785 -0.858832 28 6 0 6.360322 -0.195082 0.676322 29 6 0 5.309990 0.143206 -1.459266 30 6 0 6.454096 0.140731 -0.668481 31 6 0 7.709234 0.485244 -1.296551 32 1 0 -1.546820 -1.860250 1.035825 33 1 0 -0.352833 1.062214 1.196997 34 1 0 -1.795057 0.361906 1.944767 35 1 0 -0.124851 -2.196118 -1.689703 36 1 0 -1.760744 -2.761712 -1.289989 37 1 0 -0.349776 -3.443189 -0.465393 38 1 0 -1.153785 1.338511 -1.391332 39 1 0 -2.913247 0.113271 -2.506933 40 1 0 -6.124294 -1.565235 0.785428 41 1 0 -5.220739 -0.307589 -3.099195 42 1 0 -3.368761 2.182177 2.428856 43 1 0 3.070992 -1.267275 3.196730 44 1 0 -2.664733 4.509940 -1.042383 45 1 0 5.117700 -0.806352 2.287048 46 1 0 3.185118 -0.212513 -1.456059 47 1 0 7.240700 -0.206250 1.301613 48 1 0 5.379260 0.406711 -2.501700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.682944 0.000000 3 F 8.971018 4.701875 0.000000 4 O 4.718541 4.454060 6.354425 0.000000 5 N 4.944354 3.764592 6.402918 2.915676 0.000000 6 N 2.609479 5.624213 8.921985 3.284534 4.811941 7 N 5.802630 4.872024 6.710445 2.683309 1.366305 8 N 6.916362 5.054547 6.708998 4.689159 2.116322 9 N 9.237868 13.073647 15.954391 9.679536 11.111963 10 C 3.901411 3.131388 5.843892 1.389471 2.426918 11 C 2.873584 3.301757 6.546184 2.452430 3.774768 12 C 3.557872 3.217317 6.626016 2.455914 1.442305 13 C 5.019687 2.405276 4.303166 2.409640 2.892476 14 C 3.951581 4.208748 6.538301 2.933788 5.024135 15 C 1.838146 4.404694 8.007945 3.086079 4.224169 16 C 5.368195 1.372289 3.667142 3.782024 3.548350 17 C 6.263149 3.584664 3.704806 2.674149 3.648336 18 C 2.581852 6.570120 10.198535 4.568923 5.675928 19 C 6.716718 2.320769 2.382019 4.904044 4.644966 20 C 7.434368 4.020626 2.404193 4.068392 4.684673 21 C 5.737048 3.924920 6.411781 4.155456 1.294628 22 C 1.710849 6.274348 10.341858 5.251136 5.821482 23 C 7.662893 3.570629 1.373568 5.040188 5.147156 24 C 3.991487 7.937082 11.343185 5.378088 6.663277 25 C 6.902611 5.471355 6.815367 3.894221 2.072536 26 C 4.678972 8.984383 12.606721 6.693062 7.728738 27 C 4.986740 8.382912 11.301650 5.139251 6.829964 28 C 6.064634 10.281738 13.726891 7.639898 8.795597 29 C 6.324784 9.759957 12.520799 6.304082 8.010093 30 C 6.772731 10.632158 13.690084 7.475973 8.924666 31 C 8.215843 12.035314 14.945563 8.698688 10.190470 32 H 2.826735 2.457754 6.218838 3.303060 3.940522 33 H 3.147580 4.178337 7.685463 2.698430 2.082965 34 H 3.246244 2.573906 6.606498 3.375723 2.066685 35 H 4.453881 5.120683 7.081163 2.733568 5.288383 36 H 4.821252 3.959949 5.604516 3.228457 5.225428 37 H 3.807642 4.665477 7.236057 3.965193 5.887726 38 H 5.282801 4.825732 6.506623 0.981487 2.476819 39 H 6.517532 4.521185 4.515500 2.269152 3.869663 40 H 7.132822 2.513330 2.625632 5.883815 5.355644 41 H 8.368170 5.099931 2.588270 4.635966 5.462547 42 H 5.549673 3.498545 6.482516 4.805413 2.064461 43 H 2.386325 7.045324 11.283256 6.300057 6.632168 44 H 7.839627 6.459195 7.282648 4.473260 3.118611 45 H 4.418651 8.962483 12.865637 7.196113 7.945852 46 H 4.913292 7.753896 10.370909 4.216395 6.198737 47 H 6.732916 11.111877 14.703615 8.660239 9.666739 48 H 7.153273 10.248147 12.651180 6.474320 8.367322 6 7 8 9 10 6 N 0.000000 7 N 5.061607 0.000000 8 N 6.866334 2.220907 0.000000 9 N 7.518341 10.730662 12.596108 0.000000 10 C 3.293327 2.875788 4.408640 10.385624 0.000000 11 C 2.522566 4.368835 5.839120 9.998188 1.589441 12 C 3.583986 2.410742 3.530956 10.402143 1.556794 13 C 4.735058 3.393420 4.401980 11.870650 1.548189 14 C 3.041287 5.374250 7.009209 10.072952 2.610260 15 C 1.298107 4.776212 6.334927 8.778839 2.561550 16 C 5.683409 4.351591 4.755320 13.032512 2.698411 17 C 5.552067 3.681694 4.764912 12.294597 2.518611 18 C 1.385887 5.982939 7.653511 6.728215 4.515691 19 C 7.027859 5.319405 5.413045 14.342211 4.001883 20 C 6.898447 4.745280 5.385910 13.654711 3.844305 21 C 5.990552 2.209083 1.319718 12.207676 3.543766 22 C 2.288472 6.404631 7.770624 7.626561 4.842961 23 C 7.574985 5.505182 5.718386 14.646191 4.472658 24 C 2.447694 6.740848 8.531337 5.285447 5.620004 25 C 6.335561 1.293440 1.376019 11.722663 4.018553 26 C 3.700725 7.859899 9.523784 4.701805 6.859793 27 C 2.818570 6.643323 8.627835 4.759016 5.710619 28 C 4.847931 8.770830 10.501734 3.362693 7.980563 29 C 4.216952 7.684560 9.686888 3.453802 7.007475 30 C 5.057246 8.697060 10.580442 2.494133 8.047679 31 C 6.458880 9.857150 11.753981 1.078201 9.370697 32 H 3.373594 4.802100 5.901472 10.890830 2.111666 33 H 2.965928 2.724464 4.053172 9.419421 2.194179 34 H 4.025515 3.302959 3.884718 11.032751 2.192067 35 H 2.850229 5.377893 7.246245 9.338224 2.938862 36 H 4.098536 5.563716 7.051057 11.068810 2.859576 37 H 3.235531 6.346376 7.917482 10.078020 3.540595 38 H 3.915474 1.858099 3.987307 9.836720 1.952515 39 H 5.367921 3.542476 4.992558 11.659793 2.696835 40 H 7.764160 6.166703 5.987756 15.178030 4.866802 41 H 7.602152 5.297896 5.978888 14.041514 4.674998 42 H 6.271860 3.227000 2.202504 12.726700 3.922297 43 H 3.347846 7.264364 8.486369 7.627566 5.853075 44 H 7.033441 2.079256 2.186066 11.899924 4.847149 45 H 4.093115 8.244162 9.735315 5.470197 7.163390 46 H 2.417721 5.925898 8.008847 5.605592 4.928095 47 H 5.798991 9.690559 11.332054 3.337124 8.938524 48 H 4.848919 7.882183 9.958929 3.484848 7.350778 11 12 13 14 15 11 C 0.000000 12 C 2.494977 0.000000 13 C 2.534179 2.549574 0.000000 14 C 1.535279 3.900337 3.129531 0.000000 15 C 1.489766 2.834845 3.867025 2.456884 0.000000 16 C 3.269231 3.253402 1.403117 3.893261 4.611501 17 C 3.569874 3.656699 1.394305 3.701879 4.896264 18 C 3.708016 4.464335 5.978996 4.287855 2.256143 19 C 4.573856 4.594835 2.519383 4.930153 5.972347 20 C 4.766395 4.856189 2.461906 4.755260 6.171890 21 C 4.813923 2.475422 3.619551 6.100389 5.303439 22 C 3.899471 4.531011 6.198873 4.708625 2.450977 23 C 5.216458 5.280435 2.930056 5.318760 6.664133 24 C 4.958457 5.602819 7.121968 5.333754 3.590427 25 C 5.547438 3.439111 4.203604 6.556705 6.011596 26 C 6.149234 6.682242 8.365056 6.570573 4.709610 27 C 5.247520 5.918244 7.182271 5.387651 4.112298 28 C 7.356328 7.848213 9.498704 7.660510 5.965845 29 C 6.618019 7.206393 8.463182 6.664318 5.511788 30 C 7.559561 8.080531 9.545050 7.702725 6.302810 31 C 8.939047 9.424519 10.853699 9.007228 7.721108 32 H 1.095913 2.678866 2.548014 2.166065 2.135456 33 H 2.767025 1.099954 3.506389 4.158406 2.509319 34 H 2.669562 1.077419 2.813878 4.159369 3.027962 35 H 2.202215 4.267040 3.652652 1.087380 2.744464 36 H 2.193713 4.285621 2.800295 1.098482 3.428547 37 H 2.147676 4.641944 4.052363 1.098014 2.661735 38 H 3.286084 2.505214 2.785105 3.908582 3.794584 39 H 3.793865 3.918647 2.153273 3.762763 4.957571 40 H 5.281946 5.284170 3.474864 5.684510 6.624719 41 H 5.621916 5.738110 3.428744 5.441187 6.994870 42 H 4.943265 2.757833 3.892146 6.305354 5.424585 43 H 4.920111 5.392752 7.181027 5.738754 3.506930 44 H 6.395656 4.423955 5.003918 7.279450 6.843973 45 H 6.358015 6.843547 8.635434 6.901821 4.873637 46 H 4.583380 5.334905 6.342818 4.616210 3.678854 47 H 8.276762 8.718419 10.458351 8.619737 6.847291 48 H 7.089205 7.674045 8.740518 7.002281 6.140126 16 17 18 19 20 16 C 0.000000 17 C 2.294362 0.000000 18 C 6.824017 6.881118 0.000000 19 C 1.412415 2.739975 8.201204 0.000000 20 C 2.654666 1.401763 8.228262 2.308945 0.000000 21 C 3.859181 4.333345 6.759654 4.723592 5.084780 22 C 6.796986 7.294497 1.360773 8.178639 8.578993 23 C 2.387751 2.450400 8.844552 1.343065 1.380979 24 C 8.088582 7.875070 1.443366 9.452736 9.249939 25 C 4.932315 4.325629 7.201812 5.668427 5.108671 26 C 9.259065 9.182718 2.453771 10.641569 10.556478 27 C 8.309877 7.707454 2.443218 9.616671 9.078156 28 C 10.475730 10.209261 3.735344 11.846757 11.592807 29 C 9.638951 8.885562 3.748519 10.924764 10.243560 30 C 10.648522 10.079820 4.241913 11.977662 11.454329 31 C 12.000929 11.303869 5.686334 13.311500 12.666105 32 H 2.778438 3.781464 4.363181 4.061291 4.780616 33 H 4.303541 4.528155 3.638914 5.668561 5.811373 34 H 3.046422 4.112932 4.765047 4.380719 5.152337 35 H 4.657572 3.958181 4.137531 5.671727 5.085860 36 H 3.413172 3.132607 5.370286 4.210174 3.958631 37 H 4.588491 4.710342 4.251491 5.581202 5.663315 38 H 4.117644 2.897466 5.078181 5.168963 4.216813 39 H 3.306802 1.079091 6.719179 3.813808 2.111667 40 H 2.169443 3.821037 8.861720 1.082087 3.304800 41 H 3.734655 2.157140 8.960228 3.274850 1.080041 42 H 3.778069 4.806230 6.955210 4.609866 5.456305 43 H 7.690152 8.321991 2.226567 9.063814 9.590110 44 H 5.802342 4.877870 7.900321 6.424306 5.562740 45 H 9.395287 9.578467 2.718140 10.787513 10.930504 46 H 7.539645 6.753955 2.623419 8.797845 8.109422 47 H 11.385268 11.218945 4.592270 12.768368 12.602515 48 H 9.991096 8.999991 4.616637 11.218008 10.321406 21 22 23 24 25 21 C 0.000000 22 C 6.737151 0.000000 23 C 5.293561 9.000602 0.000000 24 C 7.780366 2.513754 9.992199 0.000000 25 C 2.133693 7.555930 5.762993 7.932110 0.000000 26 C 8.763707 2.992636 11.250342 1.361260 8.996696 27 C 8.030761 3.731916 9.977593 1.379969 7.830234 28 C 9.849577 4.384709 12.376065 2.400959 9.871658 29 C 9.198542 4.946700 11.214918 2.439399 8.806078 30 C 10.050041 5.197151 12.362658 2.798902 9.789741 31 C 11.310506 6.625782 13.634035 4.243701 10.897873 32 H 4.750887 4.226797 4.933212 5.721984 5.856554 33 H 3.124230 3.768731 6.329614 4.687313 3.821664 34 H 2.624344 4.524831 5.301533 6.038837 4.134904 35 H 6.471382 4.855326 5.874475 4.938559 6.598257 36 H 6.197204 5.742727 4.466910 6.415451 6.636847 37 H 6.921826 4.520889 6.077775 5.307653 7.541497 38 H 3.678117 5.758942 5.229931 5.788480 3.033438 39 H 4.723884 7.323323 3.384316 7.551293 4.260954 40 H 5.251008 8.696088 2.100469 10.173473 6.434914 41 H 5.867511 9.419775 2.097558 9.885819 5.562574 42 H 1.088311 6.721439 5.407564 8.087919 3.212378 43 H 7.445168 1.085886 9.951321 2.962469 8.356498 44 H 3.179114 8.371374 6.331286 8.493247 1.080542 45 H 8.887435 2.721654 11.509589 2.147903 9.353942 46 H 7.450633 3.983632 9.067088 2.120256 7.137537 47 H 10.666704 5.023319 13.347905 3.367703 10.759078 48 H 9.579826 5.885055 11.383703 3.419163 8.964475 26 27 28 29 30 26 C 0.000000 27 C 2.351210 0.000000 28 C 1.392780 2.736105 0.000000 29 C 2.777895 1.399780 2.403825 0.000000 30 C 2.411267 2.391930 1.389266 1.390800 0.000000 31 C 3.752442 3.705709 2.484881 2.428958 1.445175 32 H 6.807445 6.176807 8.088568 7.566714 8.421594 33 H 5.708946 5.062570 6.849697 6.322015 7.117824 34 H 7.017497 6.548635 8.272206 7.881431 8.656010 35 H 6.233825 4.738277 7.187468 5.921404 7.055940 36 H 7.664678 6.403048 8.741035 7.646076 8.734646 37 H 6.428396 5.511508 7.541826 6.773697 7.692750 38 H 7.059270 5.498433 7.942853 6.573717 7.735441 39 H 8.889917 7.207122 9.809551 8.289760 9.546087 40 H 11.307735 10.439727 12.560050 11.777107 12.776543 41 H 11.219189 9.582352 12.181469 10.667185 11.933614 42 H 9.001154 8.499465 10.167487 9.726027 10.499977 43 H 2.939480 4.314814 4.280391 5.355452 5.326136 44 H 9.557150 8.246267 10.321957 9.101558 10.118441 45 H 1.092917 3.361328 2.124194 3.869561 3.379064 46 H 3.329209 1.088808 3.824823 2.154443 3.381017 47 H 2.139734 3.815726 1.079898 3.387066 2.149515 48 H 3.855346 2.173906 3.380010 1.077452 2.141661 31 32 33 34 35 31 C 0.000000 32 H 9.829336 0.000000 33 H 8.458581 3.161073 0.000000 34 H 10.042554 2.413665 1.769068 0.000000 35 H 8.289581 3.092460 4.359099 4.747889 0.000000 36 H 10.011156 2.503558 4.773858 4.496867 1.776461 37 H 9.003946 2.488427 4.802313 4.730376 1.762019 38 H 8.904501 4.034556 2.723474 3.534762 3.693417 39 H 10.697686 4.279374 4.601665 4.596717 3.711643 40 H 14.138797 4.593800 6.354733 4.878548 6.520552 41 H 13.079079 5.745157 6.635522 6.133929 5.614382 42 H 11.810173 4.647711 3.444940 2.454439 6.830442 43 H 6.691351 5.132769 4.598698 5.282052 5.912139 44 H 11.130228 6.793232 4.716622 5.185131 7.200086 45 H 4.607217 6.862367 5.882727 7.019130 6.725350 46 H 4.580385 5.596049 4.602253 6.057864 3.865899 47 H 2.729129 8.945774 7.699461 9.076417 8.195053 48 H 2.624372 8.100851 6.853243 8.440610 6.142417 36 37 38 39 40 36 H 0.000000 37 H 1.770649 0.000000 38 H 4.146142 4.936441 0.000000 39 H 3.327874 4.836081 2.416916 0.000000 40 H 4.977899 6.199703 6.154346 4.895697 0.000000 41 H 4.611672 6.363583 4.708138 2.419177 4.181911 42 H 6.391991 7.009685 4.495745 5.371208 4.933245 43 H 6.760892 5.463278 6.759377 8.381455 9.510859 44 H 7.331809 8.303265 3.530254 4.640836 7.226147 45 H 7.995724 6.664993 7.580398 9.398088 11.367197 46 H 5.566646 4.890211 4.608248 6.196816 9.670536 47 H 9.709417 8.438923 8.950175 10.849413 13.443822 48 H 7.904859 7.196536 6.691924 8.297699 12.125408 41 42 43 44 45 41 H 0.000000 42 H 6.339409 0.000000 43 H 10.455261 7.345663 0.000000 44 H 5.828570 4.238352 9.178498 0.000000 45 H 11.668063 8.998412 2.286697 9.995715 0.000000 46 H 8.565476 7.986265 4.772210 7.529505 4.254217 47 H 13.216084 10.933249 4.701458 11.218484 2.416265 48 H 10.640827 10.197575 6.372004 9.147236 4.946923 46 47 48 46 H 0.000000 47 H 4.904339 0.000000 48 H 2.508199 4.278537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2765630 0.0607641 0.0586808 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 3078.1766533360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.81D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.001062 -0.000039 0.000466 Rot= 1.000000 0.000026 -0.000016 -0.000016 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3444 3156. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3437 3161. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.77089070 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0029 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004531424 -0.003101142 -0.025368369 2 9 0.005715596 0.002369055 -0.000867111 3 9 0.017219831 0.003792867 0.006553284 4 8 0.010341605 0.000932756 -0.005322699 5 7 0.046901067 -0.029765396 -0.018645175 6 7 -0.014873677 -0.004902156 -0.002678204 7 7 0.008589512 -0.021001630 0.000133518 8 7 -0.022407132 0.023404845 -0.009467353 9 7 0.212272999 0.088370463 -0.056836566 10 6 -0.002673651 -0.021010229 0.025960844 11 6 -0.008329881 0.008125191 -0.017643606 12 6 0.005955616 0.001652560 -0.018345738 13 6 -0.019765899 -0.002356127 -0.007937157 14 6 -0.006190361 -0.011042078 0.001248169 15 6 0.018317987 0.001905511 0.026966944 16 6 -0.003831243 -0.004529006 0.010830281 17 6 -0.019040166 -0.000672865 -0.013881364 18 6 -0.023359044 -0.005987302 0.002837302 19 6 0.008974579 -0.007909644 0.040995657 20 6 -0.002416056 0.004324511 -0.024210561 21 6 -0.015962968 0.017870146 0.012925232 22 6 0.007122301 0.002078005 0.025765273 23 6 0.005996551 0.007406094 -0.025519417 24 6 -0.011890318 -0.002414238 -0.009257825 25 6 -0.016847825 0.021299153 0.023631087 26 6 0.037817899 0.000575788 0.027514773 27 6 -0.002898966 0.010976180 -0.035560544 28 6 0.001740027 -0.003566603 0.009704753 29 6 -0.015869686 -0.006792022 0.011586663 30 6 0.005392473 -0.003234702 -0.022994987 31 6 -0.208664863 -0.081251288 0.074751667 32 1 0.008053077 -0.004046932 0.000021360 33 1 -0.006278527 -0.000814092 -0.002241380 34 1 -0.004602653 -0.002151445 0.005408907 35 1 0.000581935 0.003983081 0.000377872 36 1 0.003174849 0.002222666 0.001863393 37 1 -0.001589910 0.001682984 -0.002410818 38 1 -0.000713137 -0.003835873 0.004327701 39 1 0.002615636 0.000773107 0.001628277 40 1 0.003664276 -0.000542203 0.005003863 41 1 0.003501768 0.002344628 -0.004814272 42 1 -0.003592068 0.010330617 -0.003740679 43 1 0.002739047 0.001805696 -0.006914699 44 1 -0.002661336 0.000741295 0.002548252 45 1 -0.001457867 0.001885785 -0.006049077 46 1 0.004479104 0.000210742 0.001063119 47 1 0.002155895 0.000012698 0.000455266 48 1 -0.002874969 -0.000149452 -0.003395855 ------------------------------------------------------------------- Cartesian Forces: Max 0.212272999 RMS 0.030596477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.236286365 RMS 0.017450259 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 -- 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 18 19 17 21 24 20 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 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)= 0.00798435 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47359 -0.01539 0.00000 -0.00326 -0.00326 3.47034 R2 3.23304 0.00367 0.00000 0.00078 0.00078 3.23381 R3 2.59325 -0.00021 0.00000 -0.00004 -0.00004 2.59321 R4 2.59567 -0.01877 0.00000 -0.00397 -0.00397 2.59169 R5 2.62572 0.00383 0.00000 0.00081 0.00081 2.62653 R6 1.85474 -0.00391 0.00000 -0.00083 -0.00083 1.85391 R7 2.58194 -0.00498 0.00000 -0.00105 -0.00105 2.58089 R8 2.72556 0.02083 0.00000 0.00441 0.00441 2.72997 R9 2.44649 0.05549 0.00000 0.01174 0.01174 2.45824 R10 2.45307 -0.01264 0.00000 -0.00267 -0.00268 2.45039 R11 2.61895 0.00322 0.00000 0.00068 0.00068 2.61963 R12 2.44425 0.03968 0.00000 0.00840 0.00840 2.45264 R13 2.49391 0.01257 0.00000 0.00266 0.00266 2.49656 R14 2.60030 -0.01288 0.00000 -0.00273 -0.00273 2.59757 R15 2.03751 0.23629 0.00000 0.05000 0.05000 2.08751 R16 3.00361 0.00149 0.00000 0.00032 0.00032 3.00392 R17 2.94191 0.00589 0.00000 0.00125 0.00125 2.94316 R18 2.92565 -0.00154 0.00000 -0.00033 -0.00033 2.92533 R19 2.90126 0.00106 0.00000 0.00022 0.00022 2.90148 R20 2.81525 0.00897 0.00000 0.00190 0.00190 2.81715 R21 2.07097 -0.00359 0.00000 -0.00076 -0.00076 2.07021 R22 2.07861 -0.00655 0.00000 -0.00139 -0.00139 2.07723 R23 2.03603 0.00705 0.00000 0.00149 0.00149 2.03752 R24 2.65151 -0.01110 0.00000 -0.00235 -0.00235 2.64916 R25 2.63485 0.01636 0.00000 0.00346 0.00346 2.63832 R26 2.05485 0.00124 0.00000 0.00026 0.00026 2.05511 R27 2.07583 -0.00405 0.00000 -0.00086 -0.00086 2.07497 R28 2.07495 -0.00294 0.00000 -0.00062 -0.00062 2.07432 R29 2.66908 -0.02243 0.00000 -0.00475 -0.00475 2.66433 R30 2.64895 -0.01383 0.00000 -0.00293 -0.00293 2.64602 R31 2.03919 0.00064 0.00000 0.00014 0.00014 2.03932 R32 2.57149 0.00755 0.00000 0.00160 0.00160 2.57309 R33 2.72757 0.02258 0.00000 0.00478 0.00478 2.73234 R34 2.53803 0.04031 0.00000 0.00853 0.00853 2.54655 R35 2.04485 0.00124 0.00000 0.00026 0.00026 2.04511 R36 2.60967 0.00707 0.00000 0.00150 0.00150 2.61117 R37 2.04098 0.00384 0.00000 0.00081 0.00081 2.04179 R38 2.05661 -0.00636 0.00000 -0.00135 -0.00135 2.05526 R39 2.05203 -0.00402 0.00000 -0.00085 -0.00085 2.05118 R40 2.57241 0.04059 0.00000 0.00859 0.00859 2.58100 R41 2.60776 0.02289 0.00000 0.00484 0.00484 2.61261 R42 2.04193 -0.00120 0.00000 -0.00025 -0.00025 2.04168 R43 2.63197 -0.00308 0.00000 -0.00065 -0.00065 2.63132 R44 2.06531 -0.00631 0.00000 -0.00134 -0.00134 2.06398 R45 2.64520 -0.00935 0.00000 -0.00198 -0.00198 2.64322 R46 2.05755 -0.00433 0.00000 -0.00092 -0.00092 2.05663 R47 2.62533 0.00882 0.00000 0.00187 0.00187 2.62720 R48 2.04071 0.00150 0.00000 0.00032 0.00032 2.04103 R49 2.62823 0.01503 0.00000 0.00318 0.00318 2.63141 R50 2.03609 0.00306 0.00000 0.00065 0.00065 2.03674 R51 2.73099 -0.00251 0.00000 -0.00053 -0.00053 2.73045 A1 1.52332 0.00638 0.00000 0.00135 0.00135 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1.98551 A58 2.01252 0.01290 0.00000 0.00273 0.00273 2.01525 A59 2.28097 -0.00040 0.00000 -0.00008 -0.00008 2.28089 A60 2.13838 -0.01266 0.00000 -0.00268 -0.00268 2.13570 A61 2.12185 -0.01026 0.00000 -0.00217 -0.00217 2.11968 A62 2.02283 0.02293 0.00000 0.00485 0.00485 2.02768 A63 2.12999 -0.00072 0.00000 -0.00015 -0.00015 2.12984 A64 2.09147 0.00233 0.00000 0.00049 0.00049 2.09196 A65 2.06161 -0.00160 0.00000 -0.00034 -0.00034 2.06127 A66 1.96466 0.01431 0.00000 0.00303 0.00303 1.96768 A67 2.12993 -0.00335 0.00000 -0.00071 -0.00071 2.12923 A68 2.18670 -0.01066 0.00000 -0.00226 -0.00226 2.18444 A69 2.11764 -0.00141 0.00000 -0.00030 -0.00030 2.11734 A70 2.12504 -0.00079 0.00000 -0.00017 -0.00017 2.12487 A71 2.04048 0.00220 0.00000 0.00046 0.00046 2.04094 A72 2.14148 -0.00721 0.00000 -0.00153 -0.00153 2.13995 A73 2.05756 0.00521 0.00000 0.00110 0.00110 2.05866 A74 2.08406 0.00200 0.00000 0.00042 0.00042 2.08449 A75 2.09719 -0.00199 0.00000 -0.00042 -0.00042 2.09677 A76 2.08230 0.00163 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0.00547 0.00000 0.00116 0.00116 -0.06996 D29 3.13584 0.00031 0.00000 0.00007 0.00007 3.13591 D30 -0.89653 -0.00273 0.00000 -0.00058 -0.00058 -0.89711 D31 1.26257 -0.00054 0.00000 -0.00012 -0.00012 1.26245 D32 -2.95401 -0.00118 0.00000 -0.00025 -0.00025 -2.95426 D33 -3.02505 -0.00188 0.00000 -0.00040 -0.00040 -3.02544 D34 -0.86595 0.00031 0.00000 0.00006 0.00006 -0.86589 D35 1.20066 -0.00033 0.00000 -0.00007 -0.00007 1.20059 D36 1.20495 -0.00045 0.00000 -0.00010 -0.00010 1.20486 D37 -2.91914 0.00173 0.00000 0.00037 0.00037 -2.91877 D38 -0.85252 0.00110 0.00000 0.00023 0.00023 -0.85229 D39 1.13725 0.00302 0.00000 0.00064 0.00064 1.13789 D40 -0.94489 -0.00036 0.00000 -0.00008 -0.00007 -0.94496 D41 -3.05052 0.00351 0.00000 0.00074 0.00074 -3.04978 D42 -3.04224 -0.00002 0.00000 -0.00000 -0.00000 -3.04224 D43 1.15881 -0.00340 0.00000 -0.00072 -0.00072 1.15809 D44 -0.94682 0.00047 0.00000 0.00010 0.00010 -0.94673 D45 -1.02096 0.00100 0.00000 0.00021 0.00021 -1.02075 D46 -3.10309 -0.00238 0.00000 -0.00050 -0.00050 -3.10360 D47 1.07445 0.00149 0.00000 0.00031 0.00031 1.07477 D48 -3.11236 -0.00055 0.00000 -0.00012 -0.00012 -3.11247 D49 0.04994 -0.00087 0.00000 -0.00019 -0.00019 0.04976 D50 1.06339 0.00683 0.00000 0.00144 0.00145 1.06484 D51 -2.05750 0.00651 0.00000 0.00138 0.00138 -2.05612 D52 -0.92706 -0.00497 0.00000 -0.00105 -0.00105 -0.92811 D53 2.23524 -0.00529 0.00000 -0.00112 -0.00112 2.23412 D54 1.14519 -0.00063 0.00000 -0.00013 -0.00013 1.14505 D55 -1.00279 0.00143 0.00000 0.00030 0.00030 -1.00249 D56 -3.06292 0.00014 0.00000 0.00003 0.00003 -3.06289 D57 -1.05107 -0.00303 0.00000 -0.00064 -0.00064 -1.05171 D58 3.08414 -0.00097 0.00000 -0.00021 -0.00021 3.08393 D59 1.02401 -0.00226 0.00000 -0.00048 -0.00048 1.02353 D60 3.12420 0.00087 0.00000 0.00018 0.00018 3.12438 D61 0.97622 0.00293 0.00000 0.00062 0.00062 0.97684 D62 -1.08391 0.00164 0.00000 0.00035 0.00035 -1.08357 D63 1.90186 0.00451 0.00000 0.00096 0.00095 1.90282 D64 -1.27223 0.00343 0.00000 0.00073 0.00073 -1.27151 D65 -2.17747 0.00025 0.00000 0.00005 0.00005 -2.17742 D66 0.93161 -0.00083 0.00000 -0.00018 -0.00018 0.93144 D67 -0.07755 -0.00132 0.00000 -0.00028 -0.00028 -0.07783 D68 3.03154 -0.00240 0.00000 -0.00051 -0.00051 3.03103 D69 0.00541 0.00033 0.00000 0.00007 0.00007 0.00548 D70 -3.12461 -0.00021 0.00000 -0.00004 -0.00004 -3.12466 D71 3.12746 0.00058 0.00000 0.00012 0.00012 3.12758 D72 -0.00257 0.00004 0.00000 0.00001 0.00001 -0.00256 D73 3.13823 -0.00050 0.00000 -0.00011 -0.00011 3.13813 D74 0.01083 -0.00049 0.00000 -0.00010 -0.00010 0.01073 D75 0.01300 -0.00009 0.00000 -0.00002 -0.00002 0.01298 D76 -3.11441 -0.00008 0.00000 -0.00002 -0.00002 -3.11442 D77 -3.13643 -0.00021 0.00000 -0.00004 -0.00004 -3.13647 D78 0.00751 -0.00022 0.00000 -0.00005 -0.00005 0.00747 D79 -0.00570 0.00022 0.00000 0.00005 0.00005 -0.00565 D80 3.13825 0.00021 0.00000 0.00005 0.00005 3.13829 D81 -0.01650 0.00048 0.00000 0.00010 0.00010 -0.01639 D82 -3.13563 -0.00003 0.00000 -0.00001 -0.00001 -3.13564 D83 3.11149 0.00042 0.00000 0.00009 0.00009 3.11158 D84 -0.00765 -0.00009 0.00000 -0.00002 -0.00002 -0.00767 D85 -0.05687 0.00287 0.00000 0.00061 0.00061 -0.05626 D86 -3.13453 -0.00016 0.00000 -0.00003 -0.00003 -3.13457 D87 3.09153 0.00257 0.00000 0.00054 0.00054 3.09207 D88 0.01386 -0.00046 0.00000 -0.00010 -0.00010 0.01376 D89 -3.08988 -0.00035 0.00000 -0.00007 -0.00007 -3.08996 D90 0.03520 0.00011 0.00000 0.00002 0.00002 0.03522 D91 0.04449 -0.00002 0.00000 -0.00000 -0.00000 0.04448 D92 -3.11362 0.00044 0.00000 0.00009 0.00009 -3.11352 D93 3.12842 0.00043 0.00000 0.00009 0.00009 3.12851 D94 0.00338 -0.00015 0.00000 -0.00003 -0.00003 0.00334 D95 -0.01551 0.00043 0.00000 0.00009 0.00009 -0.01542 D96 -3.14055 -0.00015 0.00000 -0.00003 -0.00003 -3.14059 D97 -3.11824 -0.00064 0.00000 -0.00014 -0.00014 -3.11838 D98 0.00698 -0.00010 0.00000 -0.00002 -0.00002 0.00695 D99 0.00168 -0.00025 0.00000 -0.00005 -0.00005 0.00162 D100 3.12689 0.00029 0.00000 0.00006 0.00006 3.12696 D101 3.13600 0.00019 0.00000 0.00004 0.00004 3.13604 D102 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D103 0.01065 -0.00030 0.00000 -0.00006 -0.00006 0.01059 D104 -3.12192 -0.00049 0.00000 -0.00010 -0.00010 -3.12203 D105 -3.13862 0.00002 0.00000 0.00000 0.00000 -3.13861 D106 0.01704 -0.00038 0.00000 -0.00008 -0.00008 0.01696 D107 -0.01289 0.00046 0.00000 0.00010 0.00010 -0.01280 D108 -3.14042 0.00007 0.00000 0.00002 0.00002 -3.14041 D109 -0.00804 0.00038 0.00000 0.00008 0.00008 -0.00796 D110 -3.13729 -0.00018 0.00000 -0.00004 -0.00004 -3.13733 D111 3.12495 0.00055 0.00000 0.00012 0.00012 3.12507 D112 -0.00430 -0.00002 0.00000 -0.00000 -0.00000 -0.00430 D113 0.01206 -0.00058 0.00000 -0.00012 -0.00012 0.01194 D114 -3.13466 -0.00016 0.00000 -0.00003 -0.00003 -3.13469 D115 3.13938 -0.00016 0.00000 -0.00003 -0.00003 3.13935 D116 -0.00733 0.00026 0.00000 0.00006 0.00006 -0.00728 D117 0.00706 -0.00054 0.00000 -0.00012 -0.00012 0.00695 D118 -3.12722 -0.00121 0.00000 -0.00026 -0.00026 -3.12747 D119 3.13616 0.00003 0.00000 0.00001 0.00001 3.13617 D120 0.00188 -0.00063 0.00000 -0.00013 -0.00013 0.00175 D121 -0.00886 0.00057 0.00000 0.00012 0.00012 -0.00874 D122 3.12576 0.00113 0.00000 0.00024 0.00024 3.12600 D123 3.13773 0.00018 0.00000 0.00004 0.00004 3.13777 D124 -0.01084 0.00074 0.00000 0.00016 0.00016 -0.01068 Item Value Threshold Converged? Maximum Force 0.236286 0.000450 NO RMS Force 0.017450 0.000300 NO Maximum Displacement 0.051623 0.001800 NO RMS Displacement 0.007981 0.001200 NO Predicted change in Energy=-3.935272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765716 -1.516011 2.618574 2 9 0 -3.802460 -1.209188 1.720267 3 9 0 -7.131103 -1.218342 -1.601146 4 8 0 -0.985807 0.370028 -1.335830 5 7 0 -2.154057 2.031233 0.767585 6 7 0 1.590798 -0.948968 0.210824 7 7 0 -1.851231 2.736056 -0.362368 8 7 0 -3.378605 3.764498 0.887684 9 7 0 8.701088 0.930977 -1.496422 10 6 0 -1.574909 -0.134411 -0.182435 11 6 0 -0.870982 -1.490404 0.256452 12 6 0 -1.418709 0.817953 1.039967 13 6 0 -3.070636 -0.441709 -0.436839 14 6 0 -0.774189 -2.517383 -0.880821 15 6 0 0.492148 -1.272028 0.819107 16 6 0 -4.080079 -0.926707 0.406400 17 6 0 -3.565822 -0.240881 -1.726668 18 6 0 2.706324 -0.901016 1.032398 19 6 0 -5.420475 -1.189190 0.056729 20 6 0 -4.896577 -0.484839 -2.087469 21 6 0 -3.048998 2.636797 1.491853 22 6 0 2.426001 -1.222921 2.325379 23 6 0 -5.843020 -0.966342 -1.203335 24 6 0 3.992451 -0.543267 0.476968 25 6 0 -2.650649 3.755056 -0.278270 26 6 0 5.131304 -0.539262 1.230904 27 6 0 4.095943 -0.210365 -0.860888 28 6 0 6.363414 -0.198458 0.678968 29 6 0 5.310805 0.141046 -1.458444 30 6 0 6.456315 0.138099 -0.666730 31 6 0 7.712379 0.482568 -1.292320 32 1 0 -1.548848 -1.862258 1.032574 33 1 0 -0.358544 1.064573 1.193313 34 1 0 -1.802458 0.364624 1.939835 35 1 0 -0.125625 -2.194424 -1.691844 36 1 0 -1.762081 -2.760032 -1.294169 37 1 0 -0.352631 -3.444166 -0.470607 38 1 0 -1.151199 1.335261 -1.394374 39 1 0 -2.916003 0.107542 -2.514659 40 1 0 -6.113320 -1.567332 0.797125 41 1 0 -5.224601 -0.317006 -3.103171 42 1 0 -3.378377 2.192256 2.428210 43 1 0 3.069713 -1.271592 3.197982 44 1 0 -2.673265 4.528663 -1.032128 45 1 0 5.120991 -0.809994 2.288978 46 1 0 3.186786 -0.213241 -1.459114 47 1 0 7.244306 -0.209808 1.303822 48 1 0 5.380380 0.405131 -2.501066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.665761 0.000000 3 F 8.958482 4.702312 0.000000 4 O 4.718293 4.446031 6.352793 0.000000 5 N 4.953198 3.758346 6.398564 2.923827 0.000000 6 N 2.607597 5.606547 8.912203 3.281887 4.818249 7 N 5.815023 4.869252 6.711847 2.700866 1.365750 8 N 6.932182 5.060671 6.715967 4.710830 2.125593 9 N 9.267744 13.086868 15.977760 9.704452 11.143180 10 C 3.902947 3.120481 5.836004 1.389899 2.434741 11 C 2.873857 3.288677 6.535580 2.451480 3.782785 12 C 3.565262 3.202245 6.614637 2.456105 1.444638 13 C 5.020684 2.403684 4.294900 2.411144 2.899345 14 C 3.952192 4.200888 6.528149 2.930693 5.031023 15 C 1.836423 4.388587 7.998404 3.086171 4.232799 16 C 5.359358 1.372266 3.663884 3.780398 3.548159 17 C 6.266523 3.588172 3.698975 2.680008 3.657443 18 C 2.580724 6.552283 10.188780 4.566825 5.682563 19 C 6.703642 2.320718 2.382362 4.902720 4.641759 20 C 7.434495 4.027484 2.401592 4.073068 4.690776 21 C 5.750422 3.925745 6.410329 4.170227 1.300842 22 C 1.711260 6.257801 10.332273 5.251892 5.830366 23 C 7.654052 3.573557 1.371465 5.039440 5.145720 24 C 3.993060 7.921482 11.336126 5.376188 6.670238 25 C 6.917181 5.473987 6.823427 3.917722 2.076531 26 C 4.683805 8.972203 12.603504 6.695818 7.739419 27 C 4.990169 8.369276 11.296485 5.136790 6.836606 28 C 6.068957 10.268927 13.723741 7.641572 8.804924 29 C 6.326591 9.745714 12.516764 6.301967 8.015746 30 C 6.775856 10.618634 13.686891 7.475738 8.931949 31 C 8.218609 12.022031 14.943809 8.699023 10.197457 32 H 2.827099 2.445034 6.205859 3.302947 3.949149 33 H 3.155114 4.160315 7.673869 2.696741 2.083156 34 H 3.254687 2.554427 6.590811 3.375934 2.067699 35 H 4.453586 5.111977 7.073733 2.728199 5.293345 36 H 4.821505 3.956651 5.594411 3.225153 5.230745 37 H 3.809399 4.657937 7.223579 3.962020 5.895613 38 H 5.282808 4.817094 6.505606 0.981049 2.482775 39 H 6.522351 4.522630 4.512155 2.276883 3.879985 40 H 7.116280 2.514067 2.628571 5.881688 5.350356 41 H 8.370178 5.107253 2.589061 4.643585 5.470396 42 H 5.564259 3.500121 6.476947 4.817976 2.069435 43 H 2.388276 7.029531 11.273470 6.300604 6.641028 44 H 7.854444 6.463257 7.295490 4.498221 3.121810 45 H 4.424423 8.950462 12.861323 7.198935 7.956980 46 H 4.917959 7.742734 10.367702 4.214965 6.206485 47 H 6.738462 11.099695 14.700625 8.662490 9.676727 48 H 7.155182 10.234756 12.648428 6.472043 8.372337 6 7 8 9 10 6 N 0.000000 7 N 5.074990 0.000000 8 N 6.882577 2.225577 0.000000 9 N 7.550172 10.765493 12.634547 0.000000 10 C 3.292394 2.889344 4.427184 10.414304 0.000000 11 C 2.521031 4.382555 5.856673 10.027970 1.589607 12 C 3.587008 2.415106 3.542105 10.433424 1.557454 13 C 4.733472 3.404510 4.420563 11.898759 1.548016 14 C 3.040523 5.387712 7.026565 10.102031 2.609109 15 C 1.296691 4.790830 6.352482 8.809177 2.563198 16 C 5.674293 4.355985 4.767715 13.054883 2.692645 17 C 5.553918 3.696390 4.786747 12.324908 2.521850 18 C 1.386247 5.995413 7.669050 6.759314 4.515801 19 C 7.017080 5.321908 5.422060 14.364050 3.994764 20 C 6.898088 4.756498 5.404872 13.683946 3.845183 21 C 6.002205 2.209668 1.321124 12.243534 3.557495 22 C 2.289969 6.418115 7.786833 7.656511 4.845747 23 C 7.567153 5.509025 5.729446 14.670269 4.466667 24 C 2.450176 6.753301 8.547397 5.314031 5.621163 25 C 6.352711 1.297884 1.374575 11.761006 4.036626 26 C 3.707237 7.875406 9.542468 4.726866 6.865474 27 C 2.823092 6.655735 8.644415 4.786849 5.711797 28 C 4.853893 8.784995 10.519292 3.387132 7.985179 29 C 4.220549 7.696118 9.702555 3.481300 7.008362 30 C 5.062120 8.709612 10.596821 2.521121 8.050426 31 C 6.463937 9.869431 11.770022 1.104660 9.373699 32 H 3.371461 4.814748 5.918563 10.920585 2.112436 33 H 2.969776 2.728023 4.062483 9.451426 2.193123 34 H 4.028548 3.305482 3.892352 11.065853 2.191996 35 H 2.849107 5.390256 7.262547 9.365745 2.936391 36 H 4.097165 5.575230 7.067044 11.096953 2.857424 37 H 3.235317 6.360241 7.935131 10.107621 3.539984 38 H 3.913172 1.875449 4.008780 9.861106 1.951477 39 H 5.371753 3.560223 5.016300 11.690666 2.701175 40 H 7.751101 6.166764 5.992936 15.197651 4.859010 41 H 7.604709 5.311574 5.999442 14.073518 4.678065 42 H 6.283056 3.227261 2.201173 12.763504 3.934633 43 H 3.348789 7.276883 8.501793 7.655137 5.856015 44 H 7.052064 2.082728 2.183376 11.938794 4.865451 45 H 4.098817 8.259297 9.753601 5.493389 7.169336 46 H 2.424285 5.939934 8.027093 5.631888 4.930503 47 H 5.805442 9.704798 11.349648 3.356333 8.943892 48 H 4.852717 7.893253 9.974407 3.508978 7.351408 11 12 13 14 15 11 C 0.000000 12 C 2.498482 0.000000 13 C 2.533553 2.548837 0.000000 14 C 1.535398 3.902474 3.127173 0.000000 15 C 1.490770 2.840453 3.867850 2.458511 0.000000 16 C 3.261678 3.244709 1.401874 3.887943 4.603785 17 C 3.571587 3.658620 1.396138 3.700153 4.900139 18 C 3.707640 4.468872 5.978536 4.288009 2.255154 19 C 4.563826 4.583613 2.514773 4.922507 5.962147 20 C 4.765558 4.855275 2.461808 4.751980 6.173023 21 C 4.827396 2.483996 3.632839 6.113093 5.317068 22 C 3.901551 4.538639 6.201061 4.711323 2.451745 23 C 5.208337 5.271683 2.923844 5.310630 6.657182 24 C 4.959706 5.608079 7.122679 5.334940 3.591695 25 C 5.564889 3.447028 4.220707 6.574774 6.029343 26 C 6.154809 6.691873 8.370347 6.576260 4.714689 27 C 5.249504 5.923012 7.182840 5.388962 4.115440 28 C 7.360987 7.856516 9.502920 7.665229 5.970256 29 C 6.619441 7.210175 8.463559 6.665437 5.513934 30 C 7.562643 8.086471 9.547346 7.705686 6.306144 31 C 8.942338 9.430208 10.856314 9.010598 7.724537 32 H 1.095510 2.683379 2.548132 2.165725 2.135323 33 H 2.769153 1.099220 3.504529 4.159952 2.514640 34 H 2.672555 1.078208 2.811944 4.161659 3.033130 35 H 2.201604 4.267232 3.649676 1.087519 2.745420 36 H 2.193271 4.285799 2.796775 1.098028 3.429525 37 H 2.148137 4.645860 4.050116 1.097685 2.663681 38 H 3.284529 2.503036 2.785451 3.904964 3.794476 39 H 3.796656 3.921982 2.154744 3.761253 4.963135 40 H 5.270707 5.271426 3.470968 5.676655 6.612102 41 H 5.622982 5.739211 3.429933 5.439362 6.998396 42 H 4.956363 2.766988 3.903969 6.317608 5.437962 43 H 4.922353 5.400848 7.183629 5.741447 3.507547 44 H 6.413877 4.431349 5.021640 7.299051 6.862574 45 H 6.363793 6.854044 8.641092 6.907673 4.878543 46 H 4.586915 5.340351 6.344491 4.618746 3.684072 47 H 8.282199 8.727757 10.463351 8.625186 6.852365 48 H 7.090592 7.677041 8.740586 7.003214 6.142575 16 17 18 19 20 16 C 0.000000 17 C 2.298869 0.000000 18 C 6.815263 6.883898 0.000000 19 C 1.409904 2.742177 8.190229 0.000000 20 C 2.661072 1.400215 8.228663 2.316930 0.000000 21 C 3.865216 4.348220 6.771334 4.724580 5.096048 22 C 6.789646 7.299687 1.361618 8.167931 8.581267 23 C 2.387630 2.446589 8.837084 1.347579 1.381771 24 C 8.081940 7.878766 1.445894 9.444416 9.251734 25 C 4.942767 4.347748 7.217619 5.677123 5.127778 26 C 9.256323 9.191098 2.459837 10.636783 10.562811 27 C 8.304607 7.710587 2.447973 9.610532 9.079937 28 C 10.472401 10.216585 3.740696 11.841823 11.598387 29 C 9.633611 8.888888 3.751467 10.919050 10.245880 30 C 10.644295 10.085153 4.246083 11.972603 11.458390 31 C 11.997241 11.309724 5.690273 13.307388 12.670987 32 H 2.770286 3.782918 4.362393 4.049049 4.779043 33 H 4.293513 4.529584 3.644565 5.656360 5.810159 34 H 3.034224 4.113313 4.770158 4.364685 5.149208 35 H 4.652682 3.956324 4.136947 5.665990 5.083423 36 H 3.409711 3.128363 5.369870 4.204321 3.953592 37 H 4.582643 4.707794 4.252510 5.571898 5.658560 38 H 4.115535 2.902594 5.076479 5.167715 4.221494 39 H 3.310186 1.079163 6.723791 3.816534 2.110943 40 H 2.167287 3.823448 8.847907 1.082225 3.312573 41 H 3.741492 2.156873 8.963458 3.283907 1.080471 42 H 3.782595 4.818537 6.967080 4.607413 5.464716 43 H 7.683190 8.327357 2.226911 9.053042 9.592537 44 H 5.814598 4.901795 7.917301 6.436351 5.584986 45 H 9.392413 9.586972 2.723581 10.781894 10.936667 46 H 7.536345 6.757963 2.628974 8.794043 8.112296 47 H 11.382487 11.226919 4.598339 12.763664 12.608630 48 H 9.986363 9.002864 4.619736 11.213503 10.323709 21 22 23 24 25 21 C 0.000000 22 C 6.750393 0.000000 23 C 5.296528 8.994129 0.000000 24 C 7.792613 2.516410 9.986936 0.000000 25 C 2.131319 7.571765 5.773956 7.948380 0.000000 26 C 8.779111 2.997321 11.249165 1.365804 9.015408 27 C 8.043128 3.737148 9.973552 1.382532 7.847325 28 C 9.863719 4.389011 12.374560 2.404404 9.889384 29 C 9.209741 4.949729 11.211565 2.439705 8.822621 30 C 10.062502 5.200819 12.360475 2.800523 9.806634 31 C 11.322525 6.628894 13.632905 4.245066 10.914661 32 H 4.764755 4.228418 4.923603 5.723149 5.872520 33 H 3.130424 3.777287 6.320444 4.693556 3.828576 34 H 2.630080 4.533079 5.289341 6.045264 4.139378 35 H 6.482494 4.857230 5.868171 4.938483 6.615908 36 H 6.208368 5.744899 4.458658 6.416044 6.653418 37 H 6.935399 4.524628 6.068020 5.309694 7.559542 38 H 3.691334 5.759967 5.229441 5.786875 3.057686 39 H 4.739932 7.330287 3.382339 7.556463 4.286748 40 H 5.248563 8.681830 2.106204 10.162570 6.440060 41 H 5.879834 9.424518 2.100823 9.890533 5.584530 42 H 1.087599 6.735340 5.407340 8.100588 3.208888 43 H 7.458218 1.085436 9.944927 2.964088 8.371025 44 H 3.176604 8.387853 6.346001 8.510794 1.080408 45 H 8.903061 2.726684 11.507833 2.151308 9.371704 46 H 7.464310 3.990066 9.064765 2.122835 7.156635 47 H 10.681322 5.028523 13.346770 3.371861 10.776517 48 H 9.590524 5.888420 11.381113 3.419721 8.981105 26 27 28 29 30 26 C 0.000000 27 C 2.357062 0.000000 28 C 1.392435 2.740935 0.000000 29 C 2.779862 1.398733 2.406611 0.000000 30 C 2.411532 2.393842 1.390253 1.392484 0.000000 31 C 3.751365 3.707411 2.483844 2.431418 1.444894 32 H 6.812789 6.178803 8.093031 7.567908 8.424470 33 H 5.719453 5.068300 6.858901 6.326629 7.124634 34 H 7.028275 6.554830 8.281806 7.886495 8.663303 35 H 6.238375 4.737996 7.191123 5.921458 7.057864 36 H 7.669849 6.403513 8.745204 7.646500 8.736983 37 H 6.434839 5.513583 7.547278 6.775254 7.696286 38 H 7.062278 5.496004 7.944837 6.571739 7.735433 39 H 8.899818 7.211339 9.818374 8.294401 9.552807 40 H 11.299853 10.431655 12.552158 11.769315 12.768989 41 H 11.228463 9.587061 12.190189 10.672849 11.940986 42 H 9.017173 8.512121 10.182231 9.737321 10.512819 43 H 2.942084 4.319002 4.283166 5.357270 5.328442 44 H 9.576872 8.264979 10.340942 9.120214 10.137050 45 H 1.092210 3.366294 2.123611 3.870876 3.379080 46 H 3.335212 1.088324 3.829174 2.153365 3.382474 47 H 2.139774 3.820754 1.080066 3.389932 2.150592 48 H 3.857657 2.172279 3.382793 1.077795 2.143299 31 32 33 34 35 31 C 0.000000 32 H 9.832277 0.000000 33 H 8.465040 3.163701 0.000000 34 H 10.049521 2.417942 1.769778 0.000000 35 H 8.292177 3.091658 4.358835 4.748640 0.000000 36 H 10.013983 2.503038 4.773372 4.497098 1.776527 37 H 9.007710 2.488558 4.805975 4.734882 1.762046 38 H 8.905083 4.033898 2.719870 3.533161 3.687677 39 H 10.705011 4.281599 4.604950 4.598760 3.709755 40 H 14.132156 4.580046 6.340452 4.860223 6.514653 41 H 13.087549 5.744855 6.636794 6.132503 5.613920 42 H 11.822446 4.661980 3.451960 2.462167 6.840920 43 H 6.692849 5.135074 4.607528 5.291331 5.913730 44 H 11.148999 6.809639 4.723392 5.189421 7.219805 45 H 4.605617 6.868228 5.894047 7.031058 6.729826 46 H 4.581808 5.599463 4.608420 6.064597 3.866692 47 H 2.727348 8.951186 7.709708 9.087268 8.199304 48 H 2.627790 8.101967 6.857007 8.444904 6.142362 36 37 38 39 40 36 H 0.000000 37 H 1.769984 0.000000 38 H 4.141816 4.932948 0.000000 39 H 3.323268 4.833596 2.424226 0.000000 40 H 4.972858 6.189926 6.152265 4.898566 0.000000 41 H 4.607592 6.359686 4.716204 2.419960 4.191116 42 H 6.402629 7.023356 4.506319 5.384401 4.926952 43 H 6.763218 5.467272 6.760290 8.388390 9.496298 44 H 7.350101 8.322658 3.556082 4.669382 7.234729 45 H 8.001142 6.671934 7.583506 9.407979 11.358210 46 H 5.568180 4.893208 4.606534 6.201702 9.665203 47 H 9.714330 8.445302 8.952765 10.858794 13.435989 48 H 7.905037 7.197726 6.689651 8.301730 12.119151 41 42 43 44 45 41 H 0.000000 42 H 6.348316 0.000000 43 H 10.459991 7.359936 0.000000 44 H 5.854830 4.234373 9.193399 0.000000 45 H 11.676882 9.015106 2.290655 10.014061 0.000000 46 H 8.571179 7.999941 4.777274 7.550375 4.259748 47 H 13.225230 10.948769 4.705577 11.236903 2.416449 48 H 10.646578 10.208202 6.374145 9.166378 4.948569 46 47 48 46 H 0.000000 47 H 4.908900 0.000000 48 H 2.505974 4.281302 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2755204 0.0607146 0.0586069 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 3075.6165391105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.88D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.001321 -0.000195 0.000687 Rot= 1.000000 0.000048 -0.000024 -0.000016 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3520 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3221 633. Error on total polarization charges = 0.02183 SCF Done: E(RB3LYP) = -1795.78504403 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0031 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004414032 -0.003087578 -0.024627271 2 9 0.005452954 0.002319862 -0.000910057 3 9 0.015839175 0.003539517 0.006127525 4 8 0.009801999 0.001712967 -0.005111367 5 7 0.041065487 -0.025333979 -0.015857938 6 7 -0.012918217 -0.004391500 -0.003155709 7 7 0.006347140 -0.018138460 -0.000184565 8 7 -0.020073250 0.019683760 -0.008617963 9 7 0.130191926 0.051005791 -0.039676110 10 6 -0.003221200 -0.020152331 0.025717661 11 6 -0.007952931 0.008340864 -0.017122956 12 6 0.005185233 0.002070756 -0.017680060 13 6 -0.018635573 -0.001760111 -0.009220476 14 6 -0.005851893 -0.010645937 0.001232643 15 6 0.016597873 0.001579842 0.026825052 16 6 -0.003332992 -0.004296550 0.010649334 17 6 -0.017085270 -0.000696284 -0.011968783 18 6 -0.021562144 -0.005576219 0.002493241 19 6 0.007068982 -0.007045348 0.036173633 20 6 -0.003481160 0.003586926 -0.022571854 21 6 -0.012660087 0.015291362 0.010441658 22 6 0.006685190 0.002222549 0.024314308 23 6 0.007296185 0.006788055 -0.022020450 24 6 -0.009999092 -0.002335912 -0.008271874 25 6 -0.013626994 0.017877971 0.022072302 26 6 0.034024383 0.000601063 0.024642037 27 6 -0.002847895 0.010167795 -0.032314159 28 6 0.001326108 -0.003541115 0.009276684 29 6 -0.014384405 -0.006468769 0.011160180 30 6 0.005723772 -0.002690787 -0.022552191 31 6 -0.127928325 -0.044515818 0.057057822 32 1 0.007870965 -0.004054241 0.000153944 33 1 -0.005826645 -0.000723950 -0.002072882 34 1 -0.004273212 -0.001848388 0.005009822 35 1 0.000506160 0.003863078 0.000402081 36 1 0.002961467 0.002170473 0.001744160 37 1 -0.001485488 0.001570592 -0.002275699 38 1 -0.000692791 -0.003700020 0.003978378 39 1 0.002738695 0.000799915 0.001706507 40 1 0.003474233 -0.000451799 0.004524116 41 1 0.003324348 0.002171765 -0.004347291 42 1 -0.003496556 0.009855232 -0.003391711 43 1 0.002761613 0.001760603 -0.006626112 44 1 -0.002432548 0.000656903 0.002328511 45 1 -0.001567864 0.001768092 -0.005653614 46 1 0.004174178 0.000176866 0.001009864 47 1 0.002043173 0.000035197 0.000342020 48 1 -0.002710676 -0.000162700 -0.003152392 ------------------------------------------------------------------- Cartesian Forces: Max 0.130191926 RMS 0.020700562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144561247 RMS 0.012386680 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 -- 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 18 19 17 21 25 20 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 ITU= 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)= 0.01119222 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00004567 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47034 -0.01511 0.00000 -0.00523 -0.00523 3.46511 R2 3.23381 0.00356 0.00000 0.00123 0.00123 3.23504 R3 2.59321 -0.00025 0.00000 -0.00009 -0.00009 2.59312 R4 2.59169 -0.01730 0.00000 -0.00598 -0.00598 2.58571 R5 2.62653 0.00408 0.00000 0.00141 0.00141 2.62794 R6 1.85391 -0.00376 0.00000 -0.00130 -0.00130 1.85261 R7 2.58089 -0.00468 0.00000 -0.00162 -0.00161 2.57928 R8 2.72997 0.01791 0.00000 0.00619 0.00619 2.73616 R9 2.45824 0.04782 0.00000 0.01654 0.01654 2.47478 R10 2.45039 -0.01104 0.00000 -0.00382 -0.00382 2.44657 R11 2.61963 0.00266 0.00000 0.00092 0.00092 2.62055 R12 2.45264 0.03368 0.00000 0.01165 0.01165 2.46430 R13 2.49656 0.01009 0.00000 0.00349 0.00348 2.50004 R14 2.59757 -0.01210 0.00000 -0.00419 -0.00419 2.59338 R15 2.08751 0.14456 0.00000 0.05000 0.05000 2.13751 R16 3.00392 0.00112 0.00000 0.00039 0.00039 3.00431 R17 2.94316 0.00463 0.00000 0.00160 0.00160 2.94476 R18 2.92533 -0.00161 0.00000 -0.00056 -0.00056 2.92477 R19 2.90148 0.00097 0.00000 0.00034 0.00034 2.90182 R20 2.81715 0.00843 0.00000 0.00292 0.00292 2.82006 R21 2.07021 -0.00338 0.00000 -0.00117 -0.00117 2.06904 R22 2.07723 -0.00607 0.00000 -0.00210 -0.00210 2.07513 R23 2.03752 0.00648 0.00000 0.00224 0.00224 2.03976 R24 2.64916 -0.01013 0.00000 -0.00350 -0.00350 2.64566 R25 2.63832 0.01400 0.00000 0.00484 0.00484 2.64316 R26 2.05511 0.00115 0.00000 0.00040 0.00040 2.05551 R27 2.07497 -0.00380 0.00000 -0.00131 -0.00131 2.07366 R28 2.07432 -0.00275 0.00000 -0.00095 -0.00095 2.07337 R29 2.66433 -0.02054 0.00000 -0.00711 -0.00711 2.65723 R30 2.64602 -0.01231 0.00000 -0.00426 -0.00426 2.64176 R31 2.03932 0.00066 0.00000 0.00023 0.00023 2.03955 R32 2.57309 0.00689 0.00000 0.00238 0.00238 2.57547 R33 2.73234 0.02017 0.00000 0.00698 0.00698 2.73932 R34 2.54655 0.03540 0.00000 0.01225 0.01224 2.55880 R35 2.04511 0.00103 0.00000 0.00036 0.00036 2.04547 R36 2.61117 0.00620 0.00000 0.00214 0.00214 2.61331 R37 2.04179 0.00341 0.00000 0.00118 0.00118 2.04298 R38 2.05526 -0.00589 0.00000 -0.00204 -0.00204 2.05323 R39 2.05118 -0.00377 0.00000 -0.00130 -0.00130 2.04987 R40 2.58100 0.03598 0.00000 0.01244 0.01244 2.59344 R41 2.61261 0.02046 0.00000 0.00708 0.00708 2.61968 R42 2.04168 -0.00110 0.00000 -0.00038 -0.00038 2.04129 R43 2.63132 -0.00309 0.00000 -0.00107 -0.00107 2.63025 R44 2.06398 -0.00590 0.00000 -0.00204 -0.00204 2.06194 R45 2.64322 -0.00881 0.00000 -0.00305 -0.00305 2.64018 R46 2.05663 -0.00404 0.00000 -0.00140 -0.00140 2.05524 R47 2.62720 0.00830 0.00000 0.00287 0.00287 2.63007 R48 2.04103 0.00138 0.00000 0.00048 0.00048 2.04151 R49 2.63141 0.01339 0.00000 0.00463 0.00463 2.63605 R50 2.03674 0.00283 0.00000 0.00098 0.00098 2.03772 R51 2.73045 -0.00359 0.00000 -0.00124 -0.00124 2.72921 A1 1.52467 0.00605 0.00000 0.00209 0.00209 1.52676 A2 1.91256 -0.00724 0.00000 -0.00250 -0.00250 1.91006 A3 2.06753 0.01598 0.00000 0.00553 0.00552 2.07305 A4 1.95298 -0.02260 0.00000 -0.00782 -0.00781 1.94517 A5 2.26033 0.00665 0.00000 0.00230 0.00230 2.26263 A6 1.99589 -0.00109 0.00000 -0.00038 -0.00038 1.99551 A7 1.78749 0.00498 0.00000 0.00172 0.00174 1.78923 A8 1.82339 -0.01185 0.00000 -0.00410 -0.00412 1.81927 A9 1.92946 -0.00745 0.00000 -0.00258 -0.00258 1.92688 A10 1.96804 -0.00435 0.00000 -0.00150 -0.00150 1.96654 A11 1.92324 0.00684 0.00000 0.00237 0.00236 1.92561 A12 1.83434 0.01342 0.00000 0.00464 0.00464 1.83898 A13 1.87959 -0.00288 0.00000 -0.00100 -0.00099 1.87860 A14 1.92546 -0.00554 0.00000 -0.00192 -0.00192 1.92355 A15 1.97575 -0.00733 0.00000 -0.00254 -0.00254 1.97322 A16 1.96510 0.00351 0.00000 0.00121 0.00121 1.96631 A17 1.78354 0.00520 0.00000 0.00180 0.00180 1.78534 A18 1.89642 0.00381 0.00000 0.00132 0.00132 1.89774 A19 1.91423 -0.00096 0.00000 -0.00033 -0.00033 1.91390 A20 1.92636 -0.00456 0.00000 -0.00158 -0.00158 1.92478 A21 1.89075 0.02563 0.00000 0.00886 0.00887 1.89962 A22 1.90584 -0.00745 0.00000 -0.00258 -0.00258 1.90326 A23 1.90637 -0.00946 0.00000 -0.00327 -0.00327 1.90310 A24 1.92135 -0.00623 0.00000 -0.00216 -0.00216 1.91919 A25 1.94149 -0.00710 0.00000 -0.00246 -0.00245 1.93903 A26 1.89776 0.00441 0.00000 0.00153 0.00152 1.89928 A27 2.29905 -0.03333 0.00000 -0.01153 -0.01153 2.28752 A28 2.05553 0.01100 0.00000 0.00381 0.00380 2.05934 A29 1.92845 0.02233 0.00000 0.00772 0.00773 1.93618 A30 1.97289 -0.00541 0.00000 -0.00187 -0.00187 1.97102 A31 1.94973 -0.00132 0.00000 -0.00046 -0.00046 1.94927 A32 1.88824 0.00365 0.00000 0.00126 0.00126 1.88950 A33 1.89805 0.00231 0.00000 0.00080 0.00080 1.89885 A34 1.87590 0.00130 0.00000 0.00045 0.00045 1.87636 A35 1.87509 -0.00020 0.00000 -0.00007 -0.00007 1.87503 A36 1.94609 0.00383 0.00000 0.00133 0.00132 1.94742 A37 2.07897 0.00527 0.00000 0.00182 0.00182 2.08079 A38 2.25773 -0.00913 0.00000 -0.00316 -0.00316 2.25458 A39 2.09607 -0.00326 0.00000 -0.00113 -0.00113 2.09495 A40 1.97302 0.01219 0.00000 0.00422 0.00422 1.97724 A41 2.21404 -0.00893 0.00000 -0.00309 -0.00309 2.21095 A42 2.15326 -0.00255 0.00000 -0.00088 -0.00088 2.15238 A43 2.10303 -0.00200 0.00000 -0.00069 -0.00069 2.10233 A44 2.02682 0.00456 0.00000 0.00158 0.00157 2.02839 A45 1.97027 0.00314 0.00000 0.00109 0.00109 1.97136 A46 2.09057 -0.00035 0.00000 -0.00012 -0.00012 2.09045 A47 2.22232 -0.00279 0.00000 -0.00096 -0.00096 2.22136 A48 2.09349 -0.01164 0.00000 -0.00403 -0.00403 2.08946 A49 2.09904 0.00007 0.00000 0.00002 0.00003 2.09907 A50 2.09065 0.01158 0.00000 0.00400 0.00401 2.09466 A51 2.14934 -0.02105 0.00000 -0.00728 -0.00728 2.14206 A52 2.09867 0.00564 0.00000 0.00195 0.00195 2.10062 A53 2.03497 0.01542 0.00000 0.00533 0.00533 2.04030 A54 1.89060 0.01697 0.00000 0.00587 0.00586 1.89647 A55 2.09142 0.00106 0.00000 0.00037 0.00037 2.09179 A56 2.30105 -0.01800 0.00000 -0.00623 -0.00622 2.29482 A57 1.98551 -0.01168 0.00000 -0.00404 -0.00404 1.98147 A58 2.01525 0.01239 0.00000 0.00429 0.00429 2.01953 A59 2.28089 -0.00059 0.00000 -0.00020 -0.00020 2.28068 A60 2.13570 -0.01223 0.00000 -0.00423 -0.00423 2.13147 A61 2.11968 -0.00961 0.00000 -0.00332 -0.00332 2.11636 A62 2.02768 0.02185 0.00000 0.00756 0.00755 2.03524 A63 2.12984 -0.00090 0.00000 -0.00031 -0.00031 2.12953 A64 2.09196 0.00203 0.00000 0.00070 0.00070 2.09267 A65 2.06127 -0.00113 0.00000 -0.00039 -0.00039 2.06088 A66 1.96768 0.01287 0.00000 0.00445 0.00445 1.97213 A67 2.12923 -0.00296 0.00000 -0.00102 -0.00102 2.12820 A68 2.18444 -0.00962 0.00000 -0.00333 -0.00333 2.18111 A69 2.11734 -0.00126 0.00000 -0.00044 -0.00044 2.11690 A70 2.12487 -0.00097 0.00000 -0.00034 -0.00034 2.12453 A71 2.04094 0.00223 0.00000 0.00077 0.00077 2.04172 A72 2.13995 -0.00674 0.00000 -0.00233 -0.00233 2.13762 A73 2.05866 0.00485 0.00000 0.00168 0.00168 2.06034 A74 2.08449 0.00189 0.00000 0.00065 0.00065 2.08514 A75 2.09677 -0.00192 0.00000 -0.00067 -0.00067 2.09611 A76 2.08265 0.00164 0.00000 0.00057 0.00057 2.08322 A77 2.10370 0.00029 0.00000 0.00010 0.00010 2.10380 A78 2.06130 0.00827 0.00000 0.00286 0.00286 2.06416 A79 2.13045 -0.00720 0.00000 -0.00249 -0.00249 2.12796 A80 2.09142 -0.00107 0.00000 -0.00037 -0.00037 2.09105 A81 2.08965 0.00278 0.00000 0.00096 0.00096 2.09061 A82 2.13518 -0.01060 0.00000 -0.00367 -0.00367 2.13151 A83 2.05834 0.00782 0.00000 0.00271 0.00271 2.06104 A84 2.91779 0.02438 0.00000 0.00843 0.00843 2.92622 A85 2.90167 0.01798 0.00000 0.00622 0.00622 2.90789 D1 -0.05153 0.00280 0.00000 0.00097 0.00097 -0.05056 D2 3.06286 0.00169 0.00000 0.00058 0.00058 3.06344 D3 0.05942 -0.00334 0.00000 -0.00116 -0.00116 0.05827 D4 -3.13531 -0.00117 0.00000 -0.00041 -0.00040 -3.13572 D5 -2.74217 -0.00390 0.00000 -0.00135 -0.00135 -2.74352 D6 -0.69453 0.00525 0.00000 0.00182 0.00182 -0.69271 D7 1.46534 0.00002 0.00000 0.00001 0.00001 1.46534 D8 -3.11305 0.00167 0.00000 0.00058 0.00058 -3.11248 D9 -0.03814 0.00219 0.00000 0.00076 0.00075 -0.03738 D10 -0.98491 -0.00156 0.00000 -0.00054 -0.00054 -0.98545 D11 1.10768 0.00174 0.00000 0.00060 0.00060 1.10828 D12 -3.10224 -0.00287 0.00000 -0.00099 -0.00099 -3.10323 D13 2.23690 -0.00102 0.00000 -0.00035 -0.00036 2.23654 D14 -1.95370 0.00228 0.00000 0.00079 0.00079 -1.95292 D15 0.11957 -0.00233 0.00000 -0.00081 -0.00080 0.11877 D16 -0.00356 0.00140 0.00000 0.00048 0.00049 -0.00308 D17 -3.13080 -0.00061 0.00000 -0.00021 -0.00021 -3.13102 D18 3.06204 0.00224 0.00000 0.00077 0.00077 3.06281 D19 -0.06521 0.00023 0.00000 0.00008 0.00008 -0.06513 D20 0.03122 -0.00224 0.00000 -0.00077 -0.00077 0.03044 D21 -3.07964 -0.00130 0.00000 -0.00045 -0.00045 -3.08009 D22 0.01390 0.00014 0.00000 0.00005 0.00005 0.01395 D23 -3.13386 0.00040 0.00000 0.00014 0.00014 -3.13373 D24 0.06553 -0.00333 0.00000 -0.00115 -0.00116 0.06437 D25 -3.13802 0.00120 0.00000 0.00042 0.00041 -3.13761 D26 0.04167 -0.00367 0.00000 -0.00127 -0.00127 0.04040 D27 -3.11663 -0.00105 0.00000 -0.00036 -0.00037 -3.11700 D28 -0.06996 0.00529 0.00000 0.00183 0.00183 -0.06813 D29 3.13591 0.00027 0.00000 0.00009 0.00009 3.13600 D30 -0.89711 -0.00273 0.00000 -0.00095 -0.00095 -0.89806 D31 1.26245 -0.00059 0.00000 -0.00021 -0.00021 1.26224 D32 -2.95426 -0.00126 0.00000 -0.00044 -0.00044 -2.95469 D33 -3.02544 -0.00158 0.00000 -0.00055 -0.00055 -3.02599 D34 -0.86589 0.00056 0.00000 0.00019 0.00019 -0.86569 D35 1.20059 -0.00011 0.00000 -0.00004 -0.00004 1.20056 D36 1.20486 -0.00057 0.00000 -0.00020 -0.00020 1.20466 D37 -2.91877 0.00157 0.00000 0.00054 0.00054 -2.91823 D38 -0.85229 0.00090 0.00000 0.00031 0.00031 -0.85198 D39 1.13789 0.00255 0.00000 0.00088 0.00088 1.13877 D40 -0.94496 -0.00027 0.00000 -0.00009 -0.00009 -0.94506 D41 -3.04978 0.00299 0.00000 0.00103 0.00103 -3.04875 D42 -3.04224 -0.00032 0.00000 -0.00011 -0.00011 -3.04235 D43 1.15809 -0.00314 0.00000 -0.00109 -0.00108 1.15701 D44 -0.94673 0.00012 0.00000 0.00004 0.00004 -0.94668 D45 -1.02075 0.00093 0.00000 0.00032 0.00032 -1.02042 D46 -3.10360 -0.00189 0.00000 -0.00065 -0.00065 -3.10425 D47 1.07477 0.00138 0.00000 0.00048 0.00047 1.07524 D48 -3.11247 -0.00029 0.00000 -0.00010 -0.00010 -3.11257 D49 0.04976 -0.00062 0.00000 -0.00021 -0.00021 0.04954 D50 1.06484 0.00653 0.00000 0.00226 0.00226 1.06710 D51 -2.05612 0.00620 0.00000 0.00214 0.00214 -2.05397 D52 -0.92811 -0.00492 0.00000 -0.00170 -0.00170 -0.92981 D53 2.23412 -0.00525 0.00000 -0.00182 -0.00182 2.23230 D54 1.14505 -0.00071 0.00000 -0.00024 -0.00024 1.14481 D55 -1.00249 0.00132 0.00000 0.00046 0.00046 -1.00203 D56 -3.06289 0.00005 0.00000 0.00002 0.00002 -3.06288 D57 -1.05171 -0.00292 0.00000 -0.00101 -0.00101 -1.05272 D58 3.08393 -0.00089 0.00000 -0.00031 -0.00031 3.08362 D59 1.02353 -0.00216 0.00000 -0.00075 -0.00075 1.02278 D60 3.12438 0.00088 0.00000 0.00030 0.00031 3.12469 D61 0.97684 0.00291 0.00000 0.00101 0.00101 0.97784 D62 -1.08357 0.00164 0.00000 0.00057 0.00057 -1.08300 D63 1.90282 0.00435 0.00000 0.00150 0.00150 1.90432 D64 -1.27151 0.00331 0.00000 0.00114 0.00114 -1.27037 D65 -2.17742 0.00025 0.00000 0.00009 0.00009 -2.17733 D66 0.93144 -0.00079 0.00000 -0.00027 -0.00027 0.93116 D67 -0.07783 -0.00130 0.00000 -0.00045 -0.00045 -0.07828 D68 3.03103 -0.00235 0.00000 -0.00081 -0.00081 3.03022 D69 0.00548 0.00033 0.00000 0.00011 0.00011 0.00559 D70 -3.12466 -0.00022 0.00000 -0.00008 -0.00008 -3.12473 D71 3.12758 0.00059 0.00000 0.00020 0.00020 3.12778 D72 -0.00256 0.00004 0.00000 0.00001 0.00001 -0.00254 D73 3.13813 -0.00047 0.00000 -0.00016 -0.00016 3.13796 D74 0.01073 -0.00047 0.00000 -0.00016 -0.00016 0.01057 D75 0.01298 -0.00011 0.00000 -0.00004 -0.00004 0.01294 D76 -3.11442 -0.00011 0.00000 -0.00004 -0.00004 -3.11446 D77 -3.13647 -0.00022 0.00000 -0.00008 -0.00008 -3.13655 D78 0.00747 -0.00022 0.00000 -0.00008 -0.00008 0.00739 D79 -0.00565 0.00022 0.00000 0.00008 0.00008 -0.00558 D80 3.13829 0.00021 0.00000 0.00007 0.00007 3.13836 D81 -0.01639 0.00047 0.00000 0.00016 0.00016 -0.01623 D82 -3.13564 -0.00004 0.00000 -0.00001 -0.00001 -3.13565 D83 3.11158 0.00042 0.00000 0.00015 0.00015 3.11172 D84 -0.00767 -0.00009 0.00000 -0.00003 -0.00003 -0.00770 D85 -0.05626 0.00283 0.00000 0.00098 0.00098 -0.05528 D86 -3.13457 -0.00016 0.00000 -0.00005 -0.00005 -3.13462 D87 3.09207 0.00253 0.00000 0.00088 0.00088 3.09295 D88 0.01376 -0.00046 0.00000 -0.00016 -0.00016 0.01361 D89 -3.08996 -0.00035 0.00000 -0.00012 -0.00012 -3.09008 D90 0.03522 0.00010 0.00000 0.00003 0.00003 0.03526 D91 0.04448 -0.00003 0.00000 -0.00001 -0.00001 0.04447 D92 -3.11352 0.00043 0.00000 0.00015 0.00015 -3.11338 D93 3.12851 0.00043 0.00000 0.00015 0.00015 3.12866 D94 0.00334 -0.00015 0.00000 -0.00005 -0.00005 0.00329 D95 -0.01542 0.00042 0.00000 0.00015 0.00014 -0.01527 D96 -3.14059 -0.00016 0.00000 -0.00005 -0.00005 -3.14064 D97 -3.11838 -0.00064 0.00000 -0.00022 -0.00022 -3.11860 D98 0.00695 -0.00010 0.00000 -0.00003 -0.00003 0.00692 D99 0.00162 -0.00024 0.00000 -0.00008 -0.00008 0.00154 D100 3.12696 0.00030 0.00000 0.00010 0.00010 3.12706 D101 3.13604 0.00019 0.00000 0.00006 0.00006 3.13611 D102 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D103 0.01059 -0.00029 0.00000 -0.00010 -0.00010 0.01049 D104 -3.12203 -0.00048 0.00000 -0.00016 -0.00016 -3.12219 D105 -3.13861 0.00001 0.00000 0.00000 0.00000 -3.13861 D106 0.01696 -0.00038 0.00000 -0.00013 -0.00013 0.01683 D107 -0.01280 0.00045 0.00000 0.00015 0.00015 -0.01264 D108 -3.14041 0.00006 0.00000 0.00002 0.00002 -3.14039 D109 -0.00796 0.00038 0.00000 0.00013 0.00013 -0.00783 D110 -3.13733 -0.00017 0.00000 -0.00006 -0.00006 -3.13738 D111 3.12507 0.00054 0.00000 0.00019 0.00019 3.12526 D112 -0.00430 -0.00001 0.00000 -0.00000 -0.00000 -0.00430 D113 0.01194 -0.00057 0.00000 -0.00020 -0.00020 0.01174 D114 -3.13469 -0.00016 0.00000 -0.00005 -0.00005 -3.13474 D115 3.13935 -0.00016 0.00000 -0.00006 -0.00006 3.13929 D116 -0.00728 0.00026 0.00000 0.00009 0.00009 -0.00719 D117 0.00695 -0.00055 0.00000 -0.00019 -0.00019 0.00676 D118 -3.12747 -0.00115 0.00000 -0.00040 -0.00040 -3.12787 D119 3.13617 0.00002 0.00000 0.00001 0.00001 3.13617 D120 0.00175 -0.00059 0.00000 -0.00020 -0.00020 0.00154 D121 -0.00874 0.00058 0.00000 0.00020 0.00020 -0.00853 D122 3.12600 0.00108 0.00000 0.00037 0.00038 3.12637 D123 3.13777 0.00019 0.00000 0.00007 0.00007 3.13784 D124 -0.01068 0.00069 0.00000 0.00024 0.00024 -0.01044 Item Value Threshold Converged? Maximum Force 0.144561 0.000450 NO RMS Force 0.012387 0.000300 NO Maximum Displacement 0.054354 0.001800 NO RMS Displacement 0.011184 0.001200 NO Predicted change in Energy=-2.831510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761995 -1.522789 2.616572 2 9 0 -3.778934 -1.201680 1.721603 3 9 0 -7.122345 -1.230705 -1.585304 4 8 0 -0.981170 0.366425 -1.339444 5 7 0 -2.159892 2.040559 0.763744 6 7 0 1.586748 -0.953154 0.212416 7 7 0 -1.860038 2.753510 -0.360860 8 7 0 -3.391163 3.784374 0.894171 9 7 0 8.729851 0.933840 -1.501458 10 6 0 -1.575977 -0.135874 -0.187143 11 6 0 -0.873310 -1.492308 0.253141 12 6 0 -1.425789 0.821901 1.032863 13 6 0 -3.070771 -0.444060 -0.444161 14 6 0 -0.776581 -2.516980 -0.886456 15 6 0 0.490053 -1.275921 0.820076 16 6 0 -4.070094 -0.927316 0.408994 17 6 0 -3.568839 -0.247456 -1.736306 18 6 0 2.702809 -0.906219 1.034143 19 6 0 -5.408242 -1.193744 0.068974 20 6 0 -4.897856 -0.494194 -2.092861 21 6 0 -3.060239 2.651727 1.492367 22 6 0 2.423763 -1.229278 2.328441 23 6 0 -5.835516 -0.974596 -1.197076 24 6 0 3.992137 -0.547298 0.477270 25 6 0 -2.662366 3.777381 -0.268658 26 6 0 5.136445 -0.544196 1.234899 27 6 0 4.096554 -0.212085 -0.863810 28 6 0 6.367880 -0.203170 0.683022 29 6 0 5.311895 0.138695 -1.456977 30 6 0 6.459476 0.134918 -0.663952 31 6 0 7.716734 0.479525 -1.285537 32 1 0 -1.551498 -1.865502 1.027461 33 1 0 -0.366958 1.068175 1.188011 34 1 0 -1.813369 0.368763 1.932607 35 1 0 -0.126637 -2.191008 -1.695450 36 1 0 -1.763904 -2.756842 -1.300941 37 1 0 -0.356666 -3.445288 -0.479363 38 1 0 -1.146998 1.330860 -1.398372 39 1 0 -2.919872 0.099458 -2.525828 40 1 0 -6.096123 -1.570382 0.815020 41 1 0 -5.230456 -0.330683 -3.108445 42 1 0 -3.392700 2.207243 2.426408 43 1 0 3.068294 -1.278528 3.199549 44 1 0 -2.685012 4.554911 -1.018176 45 1 0 5.125667 -0.815636 2.291672 46 1 0 3.189231 -0.213593 -1.463476 47 1 0 7.249541 -0.214908 1.307220 48 1 0 5.381842 0.403945 -2.499815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.639410 0.000000 3 F 8.938898 4.702645 0.000000 4 O 4.717819 4.433559 6.350220 0.000000 5 N 4.966674 3.748454 6.391020 2.935219 0.000000 6 N 2.604740 5.579423 8.897029 3.277767 4.827379 7 N 5.833257 4.864395 6.713055 2.725474 1.364897 8 N 6.955672 5.069098 6.724622 4.741253 2.138675 9 N 9.299458 13.092680 15.999512 9.728933 11.177767 10 C 3.905185 3.103591 5.823719 1.390646 2.445814 11 C 2.874188 3.268562 6.519107 2.450071 3.794359 12 C 3.576605 3.179078 6.596874 2.456214 1.447916 13 C 5.022135 2.401253 4.282087 2.413472 2.908964 14 C 3.953080 4.188808 6.512420 2.925932 5.040623 15 C 1.833656 4.363773 7.983514 3.086312 4.245518 16 C 5.345753 1.372221 3.658620 3.777863 3.547253 17 C 6.271375 3.593302 3.690120 2.688937 3.670204 18 C 2.578953 6.524791 10.173516 4.563468 5.692317 19 C 6.683589 2.320752 2.382467 4.900687 4.636292 20 C 7.434426 4.037655 2.397585 4.080285 4.699108 21 C 5.770606 3.926553 6.406719 4.190977 1.309596 22 C 1.711911 6.232373 10.317246 5.252925 5.843800 23 C 7.640130 3.577678 1.368298 5.038182 5.142586 24 C 3.995249 7.897223 11.324883 5.373000 6.680310 25 C 6.938487 5.477126 6.834171 3.950648 2.082038 26 C 4.690680 8.952829 12.597728 6.699379 7.754965 27 C 4.995026 8.347873 11.288128 5.132659 6.845908 28 C 6.075027 10.248586 13.718137 7.643516 8.818374 29 C 6.328974 9.723330 12.510077 6.298281 8.023483 30 C 6.780200 10.597283 13.681362 7.474831 8.942219 31 C 8.222172 12.000822 14.940315 8.698806 10.207062 32 H 2.827539 2.425688 6.185777 3.302879 3.961945 33 H 3.166768 4.132620 7.655806 2.694019 2.083301 34 H 3.267763 2.524730 6.566523 3.376222 2.069111 35 H 4.453057 5.098459 7.062169 2.719821 5.299804 36 H 4.821822 3.951537 5.578785 3.220085 5.237823 37 H 3.812115 4.646498 7.204297 3.957133 5.906900 38 H 5.282741 4.803654 6.503947 0.980360 2.490858 39 H 6.529327 4.524557 4.507183 2.288524 3.894448 40 H 7.090955 2.515392 2.632501 5.878407 5.341857 41 H 8.372957 5.118097 2.590221 4.655293 5.481332 42 H 5.586662 3.502383 6.467115 4.835879 2.076547 43 H 2.391347 7.005339 11.258162 6.301308 6.654579 44 H 7.876020 6.468493 7.313338 4.533179 3.126173 45 H 4.432522 8.931177 12.853677 7.202480 7.973191 46 H 4.924659 7.725048 10.362333 4.212368 6.217301 47 H 6.746348 11.080285 14.695225 8.665298 9.691230 48 H 7.157702 10.213629 12.643697 6.468059 8.378966 6 7 8 9 10 6 N 0.000000 7 N 5.093950 0.000000 8 N 6.905690 2.232068 0.000000 9 N 7.584328 10.805457 12.680046 0.000000 10 C 3.290961 2.908505 4.453368 10.444224 0.000000 11 C 2.518776 4.401999 5.881656 10.059101 1.589813 12 C 3.591564 2.421187 3.557833 10.467680 1.558302 13 C 4.731041 3.420127 4.446734 11.927747 1.547722 14 C 3.039473 5.406310 7.050797 10.132059 2.607248 15 C 1.294670 4.811845 6.377768 8.841201 2.565673 16 C 5.660316 4.361823 4.785015 13.074874 2.683725 17 C 5.556582 3.717210 4.817326 12.357524 2.526629 18 C 1.386734 6.013253 7.691407 6.792667 4.515859 19 C 7.000596 5.324972 5.434264 14.383273 3.983835 20 C 6.897466 4.772394 5.431264 13.715080 3.846431 21 C 6.018964 2.210270 1.322967 12.284964 3.576941 22 C 2.292248 6.437848 7.810711 7.688560 4.849909 23 C 7.554941 5.513842 5.744212 14.693015 4.457252 24 C 2.453724 6.770949 8.570316 5.343694 5.622688 25 C 6.376861 1.304049 1.372357 11.806275 4.062074 26 C 3.716593 7.897599 9.569363 4.752347 6.873539 27 C 2.829588 6.672983 8.667646 4.815307 5.713257 28 C 4.862424 8.805128 10.544383 3.412280 7.991657 29 C 4.225603 7.712026 9.724303 3.509510 7.009326 30 C 5.069063 8.727153 10.619857 2.548391 8.054141 31 C 6.470947 9.886384 11.792308 1.131119 9.377615 32 H 3.368274 4.833001 5.943336 10.951616 2.113641 33 H 2.975655 2.732881 4.075524 9.487003 2.191463 34 H 4.033276 3.308955 3.903100 11.102774 2.191883 35 H 2.847442 5.406853 7.284810 9.393599 2.932431 36 H 4.095169 5.590793 7.089005 11.125657 2.854004 37 H 3.235143 6.379597 7.960075 10.138354 3.538974 38 H 3.909568 1.899682 4.038782 9.885363 1.949976 39 H 5.377322 3.585293 5.049466 11.724400 2.707560 40 H 7.731145 6.166291 5.999707 15.213372 4.847046 41 H 7.608538 5.331152 6.028070 14.109273 4.682646 42 H 6.299585 3.227432 2.198885 12.806479 3.952382 43 H 3.350196 7.295361 8.524807 7.684221 5.860426 44 H 7.078211 2.087510 2.179322 11.985192 4.891221 45 H 4.106843 8.280990 9.780056 5.517123 7.177648 46 H 2.433827 5.959410 8.052566 5.658314 4.933789 47 H 5.814708 9.725144 11.374949 3.376331 8.951489 48 H 4.858049 7.908249 9.995601 3.533648 7.351945 11 12 13 14 15 11 C 0.000000 12 C 2.503750 0.000000 13 C 2.532565 2.547592 0.000000 14 C 1.535576 3.905559 3.123448 0.000000 15 C 1.492313 2.848963 3.869077 2.461065 0.000000 16 C 3.250067 3.231304 1.400021 3.879749 4.591890 17 C 3.573994 3.661214 1.398701 3.697254 4.905857 18 C 3.707032 4.475681 5.977725 4.288287 2.253618 19 C 4.548480 4.566382 2.507809 4.910813 5.946494 20 C 4.764129 4.853608 2.461497 4.746786 6.174614 21 C 4.846789 2.496163 3.651596 6.131022 5.336944 22 C 3.904708 4.550264 6.204336 4.715500 2.452871 23 C 5.195637 5.257920 2.914132 5.297949 6.646241 24 C 4.961436 5.615809 7.123508 5.336672 3.593466 25 C 5.589509 3.458025 4.244780 6.599760 6.054663 26 C 6.162785 6.705964 8.377807 6.584519 4.721912 27 C 5.252247 5.929820 7.183346 5.390779 4.119960 28 C 7.367598 7.868572 9.508769 7.672046 5.976489 29 C 6.621286 7.215431 8.463715 6.666906 5.516907 30 C 7.566946 8.094969 9.550347 7.709902 6.310849 31 C 8.946759 9.438110 10.859612 9.015248 7.729173 32 H 1.094891 2.690348 2.548403 2.165179 2.135075 33 H 2.772444 1.098109 3.501634 4.162276 2.522822 34 H 2.677293 1.079394 2.809051 4.165280 3.041129 35 H 2.200615 4.267213 3.644924 1.087729 2.746919 36 H 2.192573 4.285834 2.791224 1.097333 3.431059 37 H 2.148864 4.651748 4.046600 1.097183 2.666764 38 H 3.282175 2.499534 2.785993 3.899377 3.794306 39 H 3.800632 3.926639 2.156739 3.758588 4.971351 40 H 5.253530 5.251904 3.465096 5.664680 6.592757 41 H 5.624443 5.740590 3.431546 5.436371 7.003640 42 H 4.975650 2.780265 3.920869 6.335411 5.457885 43 H 4.925775 5.413235 7.187564 5.745630 3.508450 44 H 6.439516 4.441595 5.046585 7.326057 6.889036 45 H 6.371908 6.869330 8.648956 6.916039 4.885322 46 H 4.591963 5.348118 6.346632 4.622359 3.691709 47 H 8.289966 8.741373 10.470372 8.633098 6.859573 48 H 7.092352 7.681037 8.740222 7.004348 6.145992 16 17 18 19 20 16 C 0.000000 17 C 2.305597 0.000000 18 C 6.801726 6.887883 0.000000 19 C 1.406143 2.745524 8.173333 0.000000 20 C 2.670593 1.397962 8.229096 2.328819 0.000000 21 C 3.873378 4.369012 6.788348 4.725126 5.111508 22 C 6.778321 7.307354 1.362880 8.151488 8.584542 23 C 2.387135 2.440764 8.825305 1.354057 1.382904 24 C 8.071471 7.884046 1.449586 9.431423 9.254208 25 C 4.957326 4.378926 7.240062 5.689105 5.154754 26 C 9.251446 9.203156 2.468592 10.628815 10.571834 27 C 8.296127 7.714970 2.454908 9.600776 9.082377 28 C 10.466651 10.227096 3.748374 11.833653 11.606335 29 C 9.624964 8.893513 3.755642 10.909870 10.249093 30 C 10.637265 10.092733 4.252063 11.964333 11.464142 31 C 11.990828 11.317944 5.695669 13.300358 12.677846 32 H 2.757901 3.784990 4.361124 4.030438 4.776505 33 H 4.278092 4.531507 3.653132 5.637647 5.808111 34 H 3.015630 4.113675 4.777936 4.340238 5.144234 35 H 4.645046 3.953203 4.136076 5.657126 5.079531 36 H 3.404344 3.121594 5.369260 4.195372 3.945677 37 H 4.573719 4.703626 4.254170 5.557747 5.651083 38 H 4.112228 2.910428 5.073723 5.165746 4.228719 39 H 3.315186 1.079284 6.730477 3.820649 2.110049 40 H 2.164066 3.827082 8.826683 1.082414 3.324123 41 H 3.751638 2.156540 8.968220 3.297344 1.081096 42 H 3.788705 4.835779 6.984789 4.602892 5.476043 43 H 7.672492 8.335305 2.227370 9.036557 9.596058 44 H 5.831817 4.935543 7.941321 6.453287 5.616501 45 H 9.387170 9.599055 2.731268 10.772492 10.945248 46 H 7.530826 6.763660 2.637127 8.787812 8.116393 47 H 11.377543 11.238393 4.607088 12.755817 12.617361 48 H 9.978603 9.006773 4.624132 11.206123 10.326880 21 22 23 24 25 21 C 0.000000 22 C 6.770191 0.000000 23 C 5.299574 8.983865 0.000000 24 C 7.810262 2.520264 9.978416 0.000000 25 C 2.127583 7.594752 5.788966 7.971303 0.000000 26 C 8.801468 3.003967 11.246496 1.372389 9.042021 27 C 8.060563 3.744780 9.966871 1.386277 7.871026 28 C 9.884073 4.395038 12.371449 2.409338 9.914425 29 C 9.225322 4.953993 11.205880 2.440011 8.845392 30 C 10.080129 5.205999 12.356459 2.802778 9.830147 31 C 11.339239 6.632977 13.630326 4.246701 10.937806 32 H 4.785164 4.230843 4.908675 5.724707 5.895429 33 H 3.139113 3.790382 6.306083 4.702831 3.838043 34 H 2.638261 4.545735 5.270408 6.054839 4.145484 35 H 6.497713 4.860161 5.858270 4.938299 6.639828 36 H 6.223799 5.748254 4.445808 6.416863 6.675995 37 H 6.954899 4.530480 6.052870 5.312775 7.584695 38 H 3.709657 5.761404 5.228561 5.784136 3.091611 39 H 4.762318 7.340565 3.379373 7.563912 4.322990 40 H 5.244196 8.659980 2.114569 10.145628 6.446984 41 H 5.896786 9.431557 2.105719 9.897500 5.615662 42 H 1.086521 6.756516 5.405653 8.119264 3.203451 43 H 7.477987 1.084746 9.934814 2.966308 8.392326 44 H 3.172654 8.411675 6.366563 8.535410 1.080206 45 H 8.925835 2.733630 11.504093 2.156142 9.397049 46 H 7.483511 3.999524 9.060693 2.126620 7.183080 47 H 10.702497 5.035869 13.344188 3.377866 10.801281 48 H 9.605142 5.893191 11.376582 3.420405 9.003744 26 27 28 29 30 26 C 0.000000 27 C 2.365639 0.000000 28 C 1.391869 2.748033 0.000000 29 C 2.782682 1.397121 2.410720 0.000000 30 C 2.411896 2.396613 1.391773 1.394936 0.000000 31 C 3.749465 3.709701 2.482076 2.434914 1.444237 32 H 6.820371 6.181520 8.099292 7.569373 8.428420 33 H 5.734926 5.076611 6.872363 6.333187 7.134489 34 H 7.044161 6.563880 8.295866 7.893769 8.673913 35 H 6.244915 4.737416 7.196345 5.921319 7.060511 36 H 7.677311 6.404049 8.751186 7.646922 8.740252 37 H 6.444323 5.516572 7.555262 6.777407 7.701411 38 H 7.066230 5.491929 7.947254 6.568256 7.734863 39 H 8.914123 7.217312 9.831105 8.300961 9.562427 40 H 11.287158 10.418930 12.539460 11.756946 12.756899 41 H 11.242013 9.594038 12.202986 10.681237 11.951855 42 H 9.040819 8.530393 10.203842 9.753437 10.531392 43 H 2.945563 4.324986 4.286790 5.359617 5.331471 44 H 9.604813 8.290822 10.367655 9.145820 10.162848 45 H 1.091130 3.373486 2.122725 3.872699 3.379099 46 H 3.343975 1.087584 3.835541 2.151709 3.384554 47 H 2.139822 3.828146 1.080318 3.394156 2.152231 48 H 3.860994 2.169785 3.386932 1.078314 2.145708 31 32 33 34 35 31 C 0.000000 32 H 9.836119 0.000000 33 H 8.474138 3.167866 0.000000 34 H 10.059402 2.424831 1.770792 0.000000 35 H 8.295677 3.090376 4.358253 4.749767 0.000000 36 H 10.017825 2.502211 4.772536 4.497520 1.776639 37 H 9.012983 2.488748 4.811610 4.742000 1.762100 38 H 8.905237 4.032991 2.714193 3.530595 3.678715 39 H 10.715417 4.284785 4.609596 4.601578 3.706470 40 H 14.121242 4.559149 6.318579 4.832315 6.505566 41 H 13.099968 5.744225 6.638520 6.130083 5.613050 42 H 11.839892 4.683410 3.462111 2.473486 6.855763 43 H 6.694381 5.138578 4.621067 5.305595 5.916183 44 H 11.174819 6.833096 4.732649 5.195260 7.246476 45 H 4.602987 6.876408 5.910646 7.048542 6.736133 46 H 4.583706 5.604292 4.617336 6.074415 3.867682 47 H 2.724499 8.958852 7.724738 9.103193 8.205426 48 H 2.632851 8.103288 6.862212 8.450956 6.141997 36 37 38 39 40 36 H 0.000000 37 H 1.768974 0.000000 38 H 4.135139 4.927554 0.000000 39 H 3.315880 4.829417 2.435279 0.000000 40 H 4.965189 6.175117 6.148995 4.902877 0.000000 41 H 4.601119 6.353477 4.728604 2.421418 4.204736 42 H 6.417807 7.043587 4.521080 5.402866 4.916861 43 H 6.766828 5.473536 6.761544 8.398626 9.474054 44 H 7.374966 8.349533 3.592289 4.709483 7.246757 45 H 8.008829 6.682041 7.587503 9.422122 11.343664 46 H 5.570286 4.897522 4.603526 6.208681 9.656615 47 H 9.721427 8.454681 8.956088 10.872352 13.423350 48 H 7.905034 7.199256 6.685664 8.307336 12.109078 41 42 43 44 45 41 H 0.000000 42 H 6.360268 0.000000 43 H 10.467017 7.381923 0.000000 44 H 5.892159 4.228182 9.215137 0.000000 45 H 11.689556 9.039829 2.295929 10.040148 0.000000 46 H 8.579671 8.019567 4.784612 7.579159 4.267713 47 H 13.238649 10.971631 4.711159 11.262948 2.416788 48 H 10.655091 10.223117 6.376987 9.192383 4.950893 46 47 48 46 H 0.000000 47 H 4.915576 0.000000 48 H 2.502577 4.285417 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741084 0.0606724 0.0585243 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 3072.5605969608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.96D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.001824 -0.000512 0.001104 Rot= 1.000000 0.000091 -0.000039 -0.000018 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3513 649. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 3411 483. Error on total polarization charges = 0.02187 SCF Done: E(RB3LYP) = -1795.79634232 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0032 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004253041 -0.003062467 -0.023479259 2 9 0.005013995 0.002230860 -0.000962824 3 9 0.013687809 0.003134497 0.005473860 4 8 0.009014855 0.002634929 -0.004798334 5 7 0.033161862 -0.019332187 -0.012095370 6 7 -0.010056854 -0.003647370 -0.003827756 7 7 0.003402404 -0.014231479 -0.000600799 8 7 -0.016892552 0.014590317 -0.007429329 9 7 0.060438294 0.019668902 -0.024453624 10 6 -0.003944149 -0.018917535 0.025217511 11 6 -0.007368359 0.008643475 -0.016330100 12 6 0.004118376 0.002570519 -0.016611643 13 6 -0.016875640 -0.000898150 -0.010986829 14 6 -0.005321272 -0.010039618 0.001214953 15 6 0.014028011 0.001088027 0.026540217 16 6 -0.002551902 -0.003946934 0.010390957 17 6 -0.014216909 -0.000687434 -0.009273202 18 6 -0.018965243 -0.004990701 0.002040324 19 6 0.004325610 -0.005895601 0.029434541 20 6 -0.004955767 0.002534427 -0.020137384 21 6 -0.008347445 0.011734795 0.007313193 22 6 0.006014017 0.002430681 0.022104945 23 6 0.009060669 0.005962797 -0.017215763 24 6 -0.007368081 -0.002215375 -0.006935574 25 6 -0.009262445 0.013423243 0.019627230 26 6 0.028587776 0.000631507 0.020575736 27 6 -0.002854163 0.008975124 -0.027552401 28 6 0.000795773 -0.003410527 0.008365704 29 6 -0.012052280 -0.005969257 0.010616436 30 6 0.005656796 -0.002205085 -0.021808755 31 6 -0.059590711 -0.013841964 0.041035396 32 1 0.007588608 -0.004060495 0.000350690 33 1 -0.005135250 -0.000590298 -0.001818906 34 1 -0.003772244 -0.001398942 0.004408833 35 1 0.000388789 0.003673453 0.000435157 36 1 0.002633898 0.002088984 0.001557443 37 1 -0.001325681 0.001396610 -0.002068710 38 1 -0.000661403 -0.003448930 0.003465248 39 1 0.002901666 0.000836328 0.001817242 40 1 0.003170555 -0.000331023 0.003823172 41 1 0.003058171 0.001919049 -0.003658471 42 1 -0.003357140 0.009126832 -0.002861715 43 1 0.002786425 0.001691107 -0.006177931 44 1 -0.002101498 0.000546384 0.001997136 45 1 -0.001726121 0.001585345 -0.005037666 46 1 0.003701597 0.000122829 0.000925410 47 1 0.001883684 0.000063675 0.000188419 48 1 -0.002463491 -0.000183326 -0.002797407 ------------------------------------------------------------------- Cartesian Forces: Max 0.060438294 RMS 0.012980889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066700961 RMS 0.008369585 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 -- 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 18 19 17 21 26 20 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.01987189 RMS(Int)= 0.00008204 Iteration 2 RMS(Cart)= 0.00015156 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46511 -0.01469 0.00000 -0.01101 -0.01101 3.45410 R2 3.23504 0.00340 0.00000 0.00255 0.00255 3.23760 R3 2.59312 -0.00030 0.00000 -0.00023 -0.00023 2.59289 R4 2.58571 -0.01501 0.00000 -0.01125 -0.01125 2.57446 R5 2.62794 0.00438 0.00000 0.00329 0.00329 2.63123 R6 1.85261 -0.00349 0.00000 -0.00262 -0.00262 1.85000 R7 2.57928 -0.00417 0.00000 -0.00312 -0.00310 2.57618 R8 2.73616 0.01396 0.00000 0.01047 0.01047 2.74663 R9 2.47478 0.03750 0.00000 0.02811 0.02812 2.50289 R10 2.44657 -0.00867 0.00000 -0.00650 -0.00650 2.44007 R11 2.62055 0.00187 0.00000 0.00140 0.00140 2.62195 R12 2.46430 0.02560 0.00000 0.01919 0.01920 2.48350 R13 2.50004 0.00683 0.00000 0.00512 0.00510 2.50514 R14 2.59338 -0.01081 0.00000 -0.00810 -0.00812 2.58526 R15 2.13751 0.06670 0.00000 0.05000 0.05000 2.18751 R16 3.00431 0.00060 0.00000 0.00045 0.00045 3.00476 R17 2.94476 0.00299 0.00000 0.00224 0.00224 2.94701 R18 2.92477 -0.00162 0.00000 -0.00121 -0.00121 2.92356 R19 2.90182 0.00085 0.00000 0.00064 0.00064 2.90245 R20 2.82006 0.00762 0.00000 0.00571 0.00571 2.82577 R21 2.06904 -0.00307 0.00000 -0.00230 -0.00230 2.06674 R22 2.07513 -0.00534 0.00000 -0.00400 -0.00400 2.07112 R23 2.03976 0.00562 0.00000 0.00421 0.00421 2.04397 R24 2.64566 -0.00861 0.00000 -0.00645 -0.00645 2.63921 R25 2.64316 0.01067 0.00000 0.00800 0.00801 2.65117 R26 2.05551 0.00101 0.00000 0.00076 0.00076 2.05627 R27 2.07366 -0.00341 0.00000 -0.00256 -0.00256 2.07110 R28 2.07337 -0.00246 0.00000 -0.00184 -0.00184 2.07153 R29 2.65723 -0.01766 0.00000 -0.01324 -0.01324 2.64398 R30 2.64176 -0.01005 0.00000 -0.00754 -0.00753 2.63423 R31 2.03955 0.00068 0.00000 0.00051 0.00051 2.04006 R32 2.57547 0.00592 0.00000 0.00443 0.00444 2.57991 R33 2.73932 0.01679 0.00000 0.01258 0.01258 2.75190 R34 2.55880 0.02857 0.00000 0.02141 0.02141 2.58020 R35 2.04547 0.00074 0.00000 0.00055 0.00055 2.04602 R36 2.61331 0.00496 0.00000 0.00372 0.00371 2.61702 R37 2.04298 0.00279 0.00000 0.00209 0.00209 2.04506 R38 2.05323 -0.00517 0.00000 -0.00387 -0.00387 2.04935 R39 2.04987 -0.00338 0.00000 -0.00254 -0.00254 2.04734 R40 2.59344 0.02945 0.00000 0.02207 0.02207 2.61551 R41 2.61968 0.01694 0.00000 0.01270 0.01270 2.63238 R42 2.04129 -0.00095 0.00000 -0.00071 -0.00071 2.04058 R43 2.63025 -0.00298 0.00000 -0.00223 -0.00224 2.62802 R44 2.06194 -0.00526 0.00000 -0.00394 -0.00394 2.05800 R45 2.64018 -0.00787 0.00000 -0.00590 -0.00590 2.63428 R46 2.05524 -0.00360 0.00000 -0.00270 -0.00270 2.05254 R47 2.63007 0.00736 0.00000 0.00552 0.00552 2.63559 R48 2.04151 0.00120 0.00000 0.00090 0.00090 2.04240 R49 2.63605 0.01093 0.00000 0.00819 0.00819 2.64424 R50 2.03772 0.00250 0.00000 0.00187 0.00187 2.03959 R51 2.72921 -0.00462 0.00000 -0.00347 -0.00347 2.72575 A1 1.52676 0.00553 0.00000 0.00415 0.00415 1.53091 A2 1.91006 -0.00636 0.00000 -0.00477 -0.00477 1.90529 A3 2.07305 0.01263 0.00000 0.00947 0.00945 2.08250 A4 1.94517 -0.01832 0.00000 -0.01373 -0.01371 1.93146 A5 2.26263 0.00572 0.00000 0.00429 0.00428 2.26690 A6 1.99551 -0.00150 0.00000 -0.00112 -0.00113 1.99438 A7 1.78923 0.00385 0.00000 0.00288 0.00293 1.79216 A8 1.81927 -0.00982 0.00000 -0.00736 -0.00742 1.81186 A9 1.92688 -0.00666 0.00000 -0.00499 -0.00498 1.92190 A10 1.96654 -0.00448 0.00000 -0.00336 -0.00335 1.96320 A11 1.92561 0.00602 0.00000 0.00451 0.00450 1.93011 A12 1.83898 0.01238 0.00000 0.00928 0.00928 1.84827 A13 1.87860 -0.00238 0.00000 -0.00179 -0.00178 1.87682 A14 1.92355 -0.00476 0.00000 -0.00357 -0.00357 1.91998 A15 1.97322 -0.00684 0.00000 -0.00513 -0.00513 1.96809 A16 1.96631 0.00308 0.00000 0.00231 0.00231 1.96863 A17 1.78534 0.00509 0.00000 0.00382 0.00382 1.78916 A18 1.89774 0.00373 0.00000 0.00280 0.00280 1.90054 A19 1.91390 -0.00099 0.00000 -0.00074 -0.00074 1.91317 A20 1.92478 -0.00439 0.00000 -0.00329 -0.00329 1.92149 A21 1.89962 0.02088 0.00000 0.01565 0.01566 1.91528 A22 1.90326 -0.00620 0.00000 -0.00465 -0.00465 1.89861 A23 1.90310 -0.00779 0.00000 -0.00584 -0.00584 1.89726 A24 1.91919 -0.00514 0.00000 -0.00385 -0.00385 1.91534 A25 1.93903 -0.00553 0.00000 -0.00415 -0.00414 1.93489 A26 1.89928 0.00361 0.00000 0.00271 0.00268 1.90196 A27 2.28752 -0.03022 0.00000 -0.02265 -0.02266 2.26486 A28 2.05934 0.01012 0.00000 0.00759 0.00758 2.06692 A29 1.93618 0.02010 0.00000 0.01507 0.01508 1.95126 A30 1.97102 -0.00515 0.00000 -0.00386 -0.00386 1.96715 A31 1.94927 -0.00130 0.00000 -0.00098 -0.00098 1.94829 A32 1.88950 0.00344 0.00000 0.00258 0.00258 1.89208 A33 1.89885 0.00218 0.00000 0.00163 0.00163 1.90048 A34 1.87636 0.00128 0.00000 0.00096 0.00096 1.87732 A35 1.87503 -0.00012 0.00000 -0.00009 -0.00009 1.87494 A36 1.94742 0.00362 0.00000 0.00271 0.00271 1.95012 A37 2.08079 0.00484 0.00000 0.00363 0.00363 2.08443 A38 2.25458 -0.00849 0.00000 -0.00636 -0.00636 2.24822 A39 2.09495 -0.00306 0.00000 -0.00229 -0.00229 2.09265 A40 1.97724 0.01128 0.00000 0.00845 0.00845 1.98569 A41 2.21095 -0.00822 0.00000 -0.00616 -0.00616 2.20480 A42 2.15238 -0.00260 0.00000 -0.00195 -0.00194 2.15044 A43 2.10233 -0.00218 0.00000 -0.00164 -0.00164 2.10069 A44 2.02839 0.00478 0.00000 0.00359 0.00358 2.03197 A45 1.97136 0.00319 0.00000 0.00239 0.00239 1.97376 A46 2.09045 -0.00055 0.00000 -0.00041 -0.00041 2.09004 A47 2.22136 -0.00264 0.00000 -0.00198 -0.00198 2.21938 A48 2.08946 -0.01053 0.00000 -0.00789 -0.00791 2.08156 A49 2.09907 0.00023 0.00000 0.00017 0.00018 2.09925 A50 2.09466 0.01030 0.00000 0.00772 0.00773 2.10238 A51 2.14206 -0.01892 0.00000 -0.01418 -0.01418 2.12788 A52 2.10062 0.00505 0.00000 0.00379 0.00379 2.10441 A53 2.04030 0.01387 0.00000 0.01040 0.01040 2.05070 A54 1.89647 0.01383 0.00000 0.01037 0.01035 1.90682 A55 2.09179 0.00205 0.00000 0.00154 0.00154 2.09333 A56 2.29482 -0.01585 0.00000 -0.01188 -0.01187 2.28295 A57 1.98147 -0.01060 0.00000 -0.00795 -0.00794 1.97353 A58 2.01953 0.01160 0.00000 0.00869 0.00869 2.02822 A59 2.28068 -0.00087 0.00000 -0.00065 -0.00066 2.28003 A60 2.13147 -0.01153 0.00000 -0.00865 -0.00864 2.12283 A61 2.11636 -0.00863 0.00000 -0.00647 -0.00646 2.10990 A62 2.03524 0.02017 0.00000 0.01512 0.01510 2.05034 A63 2.12953 -0.00110 0.00000 -0.00082 -0.00082 2.12870 A64 2.09267 0.00164 0.00000 0.00123 0.00123 2.09389 A65 2.06088 -0.00053 0.00000 -0.00040 -0.00040 2.06048 A66 1.97213 0.01081 0.00000 0.00810 0.00809 1.98022 A67 2.12820 -0.00241 0.00000 -0.00180 -0.00180 2.12640 A68 2.18111 -0.00813 0.00000 -0.00609 -0.00609 2.17502 A69 2.11690 -0.00106 0.00000 -0.00079 -0.00080 2.11611 A70 2.12453 -0.00123 0.00000 -0.00092 -0.00092 2.12361 A71 2.04172 0.00229 0.00000 0.00172 0.00172 2.04344 A72 2.13762 -0.00605 0.00000 -0.00454 -0.00454 2.13308 A73 2.06034 0.00431 0.00000 0.00323 0.00323 2.06358 A74 2.08514 0.00174 0.00000 0.00131 0.00131 2.08645 A75 2.09611 -0.00176 0.00000 -0.00132 -0.00132 2.09479 A76 2.08322 0.00162 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0.00503 0.00000 0.00377 0.00376 -0.06437 D29 3.13600 0.00021 0.00000 0.00015 0.00015 3.13614 D30 -0.89806 -0.00270 0.00000 -0.00202 -0.00203 -0.90009 D31 1.26224 -0.00063 0.00000 -0.00047 -0.00048 1.26176 D32 -2.95469 -0.00135 0.00000 -0.00101 -0.00101 -2.95570 D33 -3.02599 -0.00116 0.00000 -0.00087 -0.00087 -3.02686 D34 -0.86569 0.00091 0.00000 0.00068 0.00068 -0.86501 D35 1.20056 0.00019 0.00000 0.00015 0.00015 1.20071 D36 1.20466 -0.00075 0.00000 -0.00057 -0.00057 1.20409 D37 -2.91823 0.00131 0.00000 0.00098 0.00098 -2.91725 D38 -0.85198 0.00060 0.00000 0.00045 0.00045 -0.85152 D39 1.13877 0.00194 0.00000 0.00145 0.00146 1.14023 D40 -0.94506 -0.00016 0.00000 -0.00012 -0.00011 -0.94517 D41 -3.04875 0.00231 0.00000 0.00173 0.00173 -3.04701 D42 -3.04235 -0.00073 0.00000 -0.00054 -0.00054 -3.04289 D43 1.15701 -0.00282 0.00000 -0.00212 -0.00211 1.15490 D44 -0.94668 -0.00035 0.00000 -0.00026 -0.00027 -0.94695 D45 -1.02042 0.00089 0.00000 0.00067 0.00067 -1.01976 D46 -3.10425 -0.00120 0.00000 -0.00090 -0.00090 -3.10515 D47 1.07524 0.00127 0.00000 0.00095 0.00094 1.07619 D48 -3.11257 0.00005 0.00000 0.00004 0.00004 -3.11254 D49 0.04954 -0.00029 0.00000 -0.00022 -0.00022 0.04932 D50 1.06710 0.00609 0.00000 0.00456 0.00456 1.07166 D51 -2.05397 0.00575 0.00000 0.00431 0.00431 -2.04966 D52 -0.92981 -0.00480 0.00000 -0.00360 -0.00360 -0.93342 D53 2.23230 -0.00514 0.00000 -0.00386 -0.00386 2.22845 D54 1.14481 -0.00082 0.00000 -0.00062 -0.00062 1.14419 D55 -1.00203 0.00115 0.00000 0.00087 0.00086 -1.00117 D56 -3.06288 -0.00009 0.00000 -0.00007 -0.00007 -3.06295 D57 -1.05272 -0.00276 0.00000 -0.00207 -0.00206 -1.05478 D58 3.08362 -0.00078 0.00000 -0.00059 -0.00059 3.08304 D59 1.02278 -0.00202 0.00000 -0.00152 -0.00152 1.02126 D60 3.12469 0.00090 0.00000 0.00068 0.00068 3.12537 D61 0.97784 0.00288 0.00000 0.00216 0.00216 0.98000 D62 -1.08300 0.00164 0.00000 0.00123 0.00123 -1.08177 D63 1.90432 0.00410 0.00000 0.00307 0.00307 1.90739 D64 -1.27037 0.00311 0.00000 0.00233 0.00232 -1.26804 D65 -2.17733 0.00027 0.00000 0.00020 0.00021 -2.17713 D66 0.93116 -0.00072 0.00000 -0.00054 -0.00054 0.93062 D67 -0.07828 -0.00127 0.00000 -0.00095 -0.00095 -0.07923 D68 3.03022 -0.00226 0.00000 -0.00170 -0.00170 3.02853 D69 0.00559 0.00032 0.00000 0.00024 0.00024 0.00583 D70 -3.12473 -0.00023 0.00000 -0.00017 -0.00017 -3.12491 D71 3.12778 0.00059 0.00000 0.00045 0.00044 3.12822 D72 -0.00254 0.00005 0.00000 0.00003 0.00003 -0.00251 D73 3.13796 -0.00044 0.00000 -0.00033 -0.00033 3.13764 D74 0.01057 -0.00044 0.00000 -0.00033 -0.00033 0.01024 D75 0.01294 -0.00015 0.00000 -0.00011 -0.00011 0.01282 D76 -3.11446 -0.00015 0.00000 -0.00012 -0.00012 -3.11458 D77 -3.13655 -0.00023 0.00000 -0.00018 -0.00018 -3.13672 D78 0.00739 -0.00024 0.00000 -0.00018 -0.00018 0.00721 D79 -0.00558 0.00021 0.00000 0.00016 0.00016 -0.00542 D80 3.13836 0.00021 0.00000 0.00016 0.00016 3.13852 D81 -0.01623 0.00047 0.00000 0.00035 0.00035 -0.01588 D82 -3.13565 -0.00004 0.00000 -0.00003 -0.00003 -3.13568 D83 3.11172 0.00042 0.00000 0.00032 0.00032 3.11204 D84 -0.00770 -0.00008 0.00000 -0.00006 -0.00006 -0.00776 D85 -0.05528 0.00277 0.00000 0.00208 0.00207 -0.05321 D86 -3.13462 -0.00015 0.00000 -0.00012 -0.00011 -3.13473 D87 3.09295 0.00247 0.00000 0.00185 0.00185 3.09479 D88 0.01361 -0.00045 0.00000 -0.00034 -0.00034 0.01327 D89 -3.09008 -0.00036 0.00000 -0.00027 -0.00027 -3.09035 D90 0.03526 0.00009 0.00000 0.00007 0.00007 0.03532 D91 0.04447 -0.00003 0.00000 -0.00002 -0.00002 0.04445 D92 -3.11338 0.00042 0.00000 0.00031 0.00031 -3.11306 D93 3.12866 0.00042 0.00000 0.00032 0.00032 3.12898 D94 0.00329 -0.00015 0.00000 -0.00011 -0.00011 0.00318 D95 -0.01527 0.00041 0.00000 0.00031 0.00031 -0.01496 D96 -3.14064 -0.00016 0.00000 -0.00012 -0.00012 -3.14076 D97 -3.11860 -0.00064 0.00000 -0.00048 -0.00048 -3.11908 D98 0.00692 -0.00010 0.00000 -0.00007 -0.00008 0.00684 D99 0.00154 -0.00023 0.00000 -0.00018 -0.00018 0.00136 D100 3.12706 0.00030 0.00000 0.00023 0.00023 3.12728 D101 3.13611 0.00018 0.00000 0.00014 0.00014 3.13624 D102 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D103 0.01049 -0.00028 0.00000 -0.00021 -0.00021 0.01028 D104 -3.12219 -0.00046 0.00000 -0.00035 -0.00035 -3.12254 D105 -3.13861 -0.00000 0.00000 -0.00000 -0.00000 -3.13861 D106 0.01683 -0.00038 0.00000 -0.00028 -0.00028 0.01655 D107 -0.01264 0.00043 0.00000 0.00032 0.00032 -0.01232 D108 -3.14039 0.00005 0.00000 0.00004 0.00004 -3.14035 D109 -0.00783 0.00038 0.00000 0.00028 0.00028 -0.00754 D110 -3.13738 -0.00016 0.00000 -0.00012 -0.00012 -3.13750 D111 3.12526 0.00054 0.00000 0.00040 0.00040 3.12566 D112 -0.00430 0.00001 0.00000 0.00000 0.00000 -0.00430 D113 0.01174 -0.00056 0.00000 -0.00042 -0.00042 0.01132 D114 -3.13474 -0.00015 0.00000 -0.00011 -0.00011 -3.13486 D115 3.13929 -0.00017 0.00000 -0.00012 -0.00012 3.13917 D116 -0.00719 0.00025 0.00000 0.00018 0.00018 -0.00700 D117 0.00676 -0.00055 0.00000 -0.00041 -0.00041 0.00634 D118 -3.12787 -0.00108 0.00000 -0.00081 -0.00081 -3.12868 D119 3.13617 -0.00000 0.00000 -0.00000 -0.00000 3.13617 D120 0.00154 -0.00053 0.00000 -0.00040 -0.00040 0.00115 D121 -0.00853 0.00059 0.00000 0.00044 0.00044 -0.00809 D122 3.12637 0.00103 0.00000 0.00077 0.00077 3.12715 D123 3.13784 0.00020 0.00000 0.00015 0.00015 3.13799 D124 -0.01044 0.00064 0.00000 0.00048 0.00048 -0.00996 Item Value Threshold Converged? Maximum Force 0.066701 0.000450 NO RMS Force 0.008370 0.000300 NO Maximum Displacement 0.088332 0.001800 NO RMS Displacement 0.019843 0.001200 NO Predicted change in Energy=-1.815306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755697 -1.537373 2.611920 2 9 0 -3.732191 -1.187166 1.723968 3 9 0 -7.104457 -1.252795 -1.552538 4 8 0 -0.971569 0.360757 -1.345266 5 7 0 -2.170409 2.056936 0.755722 6 7 0 1.579636 -0.960587 0.215134 7 7 0 -1.874973 2.783319 -0.359426 8 7 0 -3.413165 3.818624 0.902432 9 7 0 8.761762 0.931427 -1.506310 10 6 0 -1.577497 -0.138402 -0.195298 11 6 0 -0.877239 -1.495831 0.246615 12 6 0 -1.438762 0.829150 1.019858 13 6 0 -3.070410 -0.447995 -0.457626 14 6 0 -0.780923 -2.515024 -0.898372 15 6 0 0.486582 -1.283584 0.821912 16 6 0 -4.049897 -0.928026 0.414552 17 6 0 -3.573987 -0.258943 -1.753350 18 6 0 2.696493 -0.916060 1.037163 19 6 0 -5.383836 -1.201600 0.093086 20 6 0 -4.900093 -0.510862 -2.101412 21 6 0 -3.080355 2.678218 1.490730 22 6 0 2.420271 -1.242277 2.333747 23 6 0 -5.819904 -0.989141 -1.183229 24 6 0 3.991462 -0.554324 0.477830 25 6 0 -2.681898 3.815239 -0.253778 26 6 0 5.145335 -0.553362 1.242175 27 6 0 4.097271 -0.213785 -0.868750 28 6 0 6.375434 -0.211325 0.690927 29 6 0 5.313305 0.136440 -1.453420 30 6 0 6.464642 0.130773 -0.658213 31 6 0 7.723709 0.476198 -1.271367 32 1 0 -1.555693 -1.872448 1.017317 33 1 0 -0.382561 1.074965 1.178635 34 1 0 -1.833644 0.376752 1.919475 35 1 0 -0.128569 -2.182281 -1.703195 36 1 0 -1.767275 -2.749061 -1.314912 37 1 0 -0.364017 -3.446627 -0.498398 38 1 0 -1.138301 1.323622 -1.404309 39 1 0 -2.926497 0.085475 -2.545545 40 1 0 -6.062062 -1.575506 0.849693 41 1 0 -5.241896 -0.355236 -3.116357 42 1 0 -3.419460 2.235201 2.420688 43 1 0 3.066775 -1.293026 3.201631 44 1 0 -2.704114 4.599226 -0.996006 45 1 0 5.133268 -0.826978 2.296218 46 1 0 3.193366 -0.212464 -1.470987 47 1 0 7.258527 -0.224097 1.313903 48 1 0 5.383720 0.404680 -2.496488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.588272 0.000000 3 F 8.899760 4.702338 0.000000 4 O 4.716532 4.408775 6.344985 0.000000 5 N 4.992657 3.728386 6.373948 2.954385 0.000000 6 N 2.599258 5.526610 8.866991 3.269472 4.843606 7 N 5.866660 4.853302 6.712767 2.767097 1.363257 8 N 6.999176 5.082778 6.735860 4.792743 2.160906 9 N 9.335517 13.077538 16.015926 9.751376 11.220335 10 C 3.909142 3.070211 5.799247 1.392385 2.464851 11 C 2.874522 3.229334 6.486468 2.447428 3.814922 12 C 3.598715 3.133867 6.561389 2.455906 1.453455 13 C 5.024734 2.396597 4.256768 2.418082 2.925217 14 C 3.954637 4.165316 6.481377 2.916536 5.056631 15 C 1.827830 4.315211 7.953794 3.086539 4.268847 16 C 5.319160 1.372101 3.647637 3.772801 3.543850 17 C 6.279820 3.602550 3.673185 2.706131 3.691716 18 C 2.575380 6.470949 10.142908 4.556414 5.710048 19 C 6.644632 2.321188 2.381436 4.896725 4.624203 20 C 7.433518 4.056466 2.389759 4.094481 4.712534 21 C 5.808922 3.926892 6.395916 4.226166 1.324474 22 C 1.713263 6.182852 10.287068 5.254468 5.869354 23 C 7.611981 3.584628 1.362343 5.035359 5.133900 24 C 3.998863 7.849087 11.301756 5.365886 6.698101 25 C 6.977087 5.480753 6.850604 4.006247 2.091014 26 C 4.702489 8.913153 12.583999 6.704250 7.782699 27 C 5.003306 8.304825 11.270573 5.123505 6.861406 28 C 6.085233 10.207033 13.704936 7.645378 8.841981 29 C 6.332491 9.678261 12.495624 6.289806 8.035832 30 C 6.787381 10.554011 13.668743 7.471423 8.959543 31 C 8.227246 11.957276 14.931275 8.696358 10.222592 32 H 2.827995 2.388747 6.146293 3.303060 3.985771 33 H 3.189710 4.078559 7.619820 2.688327 2.083152 34 H 3.293637 2.467498 6.518571 3.376679 2.071412 35 H 4.451747 5.071665 7.039152 2.702925 5.309081 36 H 4.822197 3.941472 5.548044 3.210146 5.248585 37 H 3.817471 4.624788 7.166424 3.947465 5.926640 38 H 5.282293 4.776865 6.500378 0.978976 2.503743 39 H 6.541532 4.527416 4.498041 2.310454 3.918761 40 H 7.041927 2.518623 2.638455 5.871974 5.324324 41 H 8.377453 5.138099 2.592349 4.678152 5.499600 42 H 5.630348 3.506539 6.444521 4.867045 2.089024 43 H 2.397613 6.958494 11.227543 6.302182 6.680780 44 H 7.914877 6.475920 7.342949 4.592202 3.133151 45 H 4.446061 8.891208 12.835738 7.206952 8.002112 46 H 4.936371 7.689027 10.350561 4.206076 6.235262 47 H 6.759907 11.040450 14.682303 8.668778 9.716970 48 H 7.161425 10.170843 12.633005 6.458864 8.388783 6 7 8 9 10 6 N 0.000000 7 N 5.126526 0.000000 8 N 6.945596 2.242806 0.000000 9 N 7.624042 10.857485 12.742323 0.000000 10 C 3.288150 2.941408 4.498082 10.476811 0.000000 11 C 2.514699 4.435525 5.924901 10.093298 1.590051 12 C 3.600204 2.431353 3.584552 10.509171 1.559490 13 C 4.726340 3.446753 4.491245 11.958380 1.547079 14 C 3.037830 5.436897 7.091312 10.164175 2.603301 15 C 1.291229 4.848938 6.422386 8.877246 2.570327 16 C 5.633157 4.370746 4.813954 13.087623 2.666118 17 C 5.561211 3.753003 4.868840 12.395512 2.535356 18 C 1.387474 6.044350 7.730673 6.831541 4.515607 19 C 6.968710 5.328833 5.453553 14.394645 3.962546 20 C 6.896051 4.799739 5.475261 13.750659 3.848590 21 C 6.048435 2.210672 1.325664 12.339743 3.610349 22 C 2.296637 6.473618 7.854321 7.725642 4.857649 23 C 7.530566 5.520198 5.766887 14.711151 4.438219 24 C 2.459871 6.801170 8.609963 5.375875 5.624891 25 C 6.417870 1.314210 1.368059 11.867710 4.105410 26 C 3.732942 7.936201 9.616528 4.778840 6.887306 27 C 2.840951 6.701473 8.706553 4.845149 5.715086 28 C 4.877238 8.839703 10.587818 3.439229 8.002488 29 C 4.234127 7.737838 9.760113 3.539301 7.010105 30 C 5.081052 8.756395 10.658655 2.576252 8.059947 31 C 6.482566 9.914087 11.829081 1.157578 9.383394 32 H 3.362332 4.865545 5.987630 10.985458 2.116088 33 H 2.986976 2.740693 4.097378 9.531431 2.188110 34 H 4.042738 3.314613 3.921192 11.149273 2.191634 35 H 2.844378 5.432570 7.320432 9.421886 2.924139 36 H 4.091636 5.615317 7.124610 11.155413 2.846944 37 H 3.235322 6.412061 8.002718 10.171681 3.536772 38 H 3.902229 1.940407 4.089144 9.908354 1.947335 39 H 5.387099 3.628110 5.105076 11.764823 2.719115 40 H 7.692616 6.163849 6.009665 15.217793 4.823754 41 H 7.615680 5.365386 6.075857 14.154511 4.691207 42 H 6.329967 3.227214 2.193711 12.864809 3.983742 43 H 3.352800 7.329297 8.567666 7.716591 5.868692 44 H 7.122422 2.095288 2.171672 12.049045 4.935131 45 H 4.120324 8.318782 9.826789 5.542308 7.191395 46 H 2.450882 5.991523 8.095001 5.684783 4.939029 47 H 5.830910 9.760400 11.419191 3.398316 8.964394 48 H 4.867022 7.931808 10.029599 3.559366 7.351799 11 12 13 14 15 11 C 0.000000 12 C 2.513713 0.000000 13 C 2.530596 2.544864 0.000000 14 C 1.535912 3.910992 3.115866 0.000000 15 C 1.495333 2.865271 3.871385 2.466250 0.000000 16 C 3.227439 3.205010 1.396609 3.863744 4.568589 17 C 3.578017 3.665217 1.402937 3.690813 4.916308 18 C 3.705760 4.488474 5.975839 4.288987 2.250581 19 C 4.518801 4.532820 2.494622 4.888239 5.916056 20 C 4.760961 4.849616 2.460432 4.736194 6.177313 21 C 4.881007 2.517062 3.683666 6.161571 5.372731 22 C 3.910752 4.572664 6.210493 4.723783 2.454894 23 C 5.170216 5.230123 2.894660 5.272646 6.624127 24 C 4.964287 5.629842 7.124354 5.339844 3.596442 25 C 5.631576 3.476242 4.285751 6.640891 6.098718 26 C 6.176631 6.731352 8.390405 6.599287 4.734324 27 C 5.256750 5.941566 7.183281 5.393826 4.127939 28 C 7.378931 7.890022 9.518359 7.684162 5.987109 29 C 6.623992 7.224082 8.462852 6.669180 5.521853 30 C 7.574151 8.109713 9.554707 7.717262 6.318890 31 C 8.953740 9.451198 10.864130 9.023043 7.736578 32 H 1.093674 2.704129 2.549293 2.164032 2.134439 33 H 2.778914 1.095991 3.495896 4.166615 2.538783 34 H 2.686957 1.081622 2.803642 4.172631 3.056928 35 H 2.198517 4.266186 3.635054 1.088129 2.749951 36 H 2.191145 4.285168 2.779929 1.095978 3.434168 37 H 2.150359 4.662880 4.039557 1.096208 2.673105 38 H 3.277655 2.492261 2.787092 3.888303 3.793920 39 H 3.807381 3.934274 2.159794 3.752235 4.986301 40 H 5.220388 5.214042 3.454033 5.641707 6.555206 41 H 5.626790 5.742375 3.434065 5.429956 7.013362 42 H 5.010997 2.804009 3.950452 6.367313 5.495007 43 H 4.932393 5.437245 7.195088 5.753963 3.510064 44 H 6.483156 4.458508 5.089054 7.370262 6.934899 45 H 6.385486 6.896625 8.661849 6.930553 4.896301 46 H 4.600762 5.361519 6.349589 4.628677 3.705586 47 H 8.303439 8.765765 10.482146 8.647269 6.871958 48 H 7.094797 7.687075 8.738211 7.005817 6.151745 16 17 18 19 20 16 C 0.000000 17 C 2.318181 0.000000 18 C 6.775069 6.894758 0.000000 19 C 1.399134 2.751996 8.140303 0.000000 20 C 2.688296 1.393975 8.229396 2.350946 0.000000 21 C 3.886280 4.403935 6.818837 4.723602 5.136649 22 C 6.756118 7.321369 1.365228 8.119501 8.590305 23 C 2.385281 2.429479 8.801393 1.365385 1.384870 24 C 8.050286 7.893126 1.456245 9.405488 9.258192 25 C 4.981631 4.432098 7.278654 5.708717 5.200893 26 C 9.240001 9.224230 2.484030 10.611505 10.587351 27 C 8.278486 7.722225 2.467361 9.580829 9.086268 28 C 10.453591 10.245377 3.761800 11.816026 11.619999 29 C 9.606870 8.901138 3.762774 10.890861 10.254384 30 C 10.622024 10.105705 4.262523 11.946802 11.473958 31 C 11.976308 11.331843 5.704436 13.284745 12.689508 32 H 2.734284 3.788603 4.358458 3.994862 4.771310 33 H 4.247958 4.534429 3.669438 5.601242 5.803590 34 H 2.979768 4.113702 4.792909 4.293105 5.134053 35 H 4.629775 3.946220 4.134472 5.639697 5.071455 36 H 3.393755 3.107592 5.368182 4.178111 3.929716 37 H 4.556592 4.694693 4.257751 5.530694 5.635987 38 H 4.105553 2.925561 5.067801 5.161734 4.242919 39 H 3.324362 1.079555 6.742173 3.828504 2.109016 40 H 2.158098 3.834017 8.785346 1.082705 3.345544 41 H 3.770446 2.156149 8.976874 3.322198 1.082202 42 H 3.798426 4.864898 7.017797 4.592179 5.493863 43 H 7.651670 8.349904 2.228034 9.004679 9.602346 44 H 5.861001 4.993201 7.982401 6.482022 5.670736 45 H 9.374508 9.619666 2.744272 10.751912 10.959353 46 H 7.518786 6.773401 2.651933 8.774572 8.123457 47 H 11.365949 11.258447 4.622505 12.738730 12.632444 48 H 9.962097 9.012944 4.631655 11.190454 10.332042 21 22 23 24 25 21 C 0.000000 22 C 6.807191 0.000000 23 C 5.301388 8.962906 0.000000 24 C 7.841294 2.527123 9.960476 0.000000 25 C 2.120117 7.635828 5.813177 8.010122 0.000000 26 C 8.841202 3.015312 11.238726 1.384069 9.087800 27 C 8.090064 3.758472 9.952409 1.392996 7.910016 28 C 9.919732 4.405115 12.362999 2.417929 9.956954 29 C 9.251064 4.961164 11.193225 2.440113 8.882340 30 C 10.110114 5.214790 12.346656 2.806523 9.869044 31 C 11.366876 6.639010 13.622938 4.248686 10.975487 32 H 4.822580 4.235374 4.879153 5.727078 5.935807 33 H 3.153714 3.815726 6.277232 4.719935 3.853291 34 H 2.652330 4.570412 5.232849 6.072652 4.155208 35 H 6.522166 4.865912 5.838257 4.937790 6.677615 36 H 6.249093 5.754881 4.420234 6.418243 6.712121 37 H 6.989195 4.542297 6.022868 5.318707 7.626736 38 H 3.740021 5.763709 5.226390 5.777854 3.148740 39 H 4.799741 7.359236 3.373797 7.576827 4.384423 40 H 5.234087 8.617623 2.129610 10.112094 6.457808 41 H 5.924471 9.444537 2.114925 9.910233 5.669286 42 H 1.084471 6.797269 5.398772 8.153398 3.192693 43 H 7.515662 1.083405 9.914253 2.969818 8.430982 44 H 3.164758 8.453978 6.401019 8.576830 1.079830 45 H 8.966539 2.744856 11.493687 2.164393 9.440841 46 H 7.515810 4.016740 9.051248 2.133475 7.226528 47 H 10.739981 5.048316 13.336654 3.388478 10.843703 48 H 9.628471 5.901328 11.366115 3.421204 9.039681 26 27 28 29 30 26 C 0.000000 27 C 2.381124 0.000000 28 C 1.390686 2.760910 0.000000 29 C 2.787521 1.394001 2.418116 0.000000 30 C 2.412486 2.401560 1.394693 1.399272 0.000000 31 C 3.745116 3.713385 2.478130 2.441029 1.442402 32 H 6.833324 6.185823 8.109786 7.571216 8.434813 33 H 5.763083 5.091322 6.896586 6.344402 7.151902 34 H 7.073188 6.580173 8.321305 7.906520 8.692901 35 H 6.256408 4.735926 7.205452 5.920545 7.064887 36 H 7.690510 6.404653 8.761689 7.647216 8.745807 37 H 6.461697 5.521912 7.569800 6.781035 7.710637 38 H 7.071847 5.482851 7.949987 6.560110 7.732030 39 H 8.939206 7.227345 9.853363 8.312021 9.579017 40 H 11.260753 10.393237 12.513093 11.731755 12.731986 41 H 11.266349 9.606861 12.226139 10.696700 11.971704 42 H 9.084090 8.562662 10.242925 9.781345 10.564266 43 H 2.950760 4.335283 4.291962 5.362814 5.335832 44 H 9.652589 8.333074 10.412749 9.187203 10.205257 45 H 1.089045 3.386195 2.121076 3.875613 3.379128 46 H 3.359708 1.086156 3.847003 2.148531 3.388164 47 H 2.139893 3.841565 1.080794 3.401758 2.155326 48 H 3.866817 2.164944 3.394492 1.079306 2.150040 31 32 33 34 35 31 C 0.000000 32 H 9.841824 0.000000 33 H 8.489561 3.176399 0.000000 34 H 10.076425 2.439272 1.772565 0.000000 35 H 8.301340 3.087695 4.356502 4.751807 0.000000 36 H 10.024119 2.500501 4.770575 4.498485 1.776896 37 H 9.022048 2.489080 4.822611 4.756484 1.762255 38 H 8.903427 4.031545 2.702697 3.525280 3.660635 39 H 10.733270 4.290286 4.617383 4.606037 3.698739 40 H 14.098080 4.519252 6.276140 4.778626 6.487816 41 H 13.122583 5.742585 6.641202 6.124670 5.610814 42 H 11.869944 4.723967 3.480172 2.493965 6.881172 43 H 6.695140 5.145306 4.647345 5.333497 5.921007 44 H 11.216714 6.874221 4.747535 5.204521 7.288511 45 H 4.597424 6.889905 5.940602 7.080167 6.746783 46 H 4.586731 5.612555 4.633059 6.092064 3.869025 47 H 2.718534 8.971928 7.751909 9.132103 8.216237 48 H 2.642269 8.104787 6.870648 8.461196 6.140603 36 37 38 39 40 36 H 0.000000 37 H 1.767038 0.000000 38 H 4.121935 4.916855 0.000000 39 H 3.300432 4.820048 2.456232 0.000000 40 H 4.950550 6.147044 6.142384 4.911035 0.000000 41 H 4.587875 6.340671 4.752806 2.425103 4.229808 42 H 6.444167 7.080958 4.545906 5.433950 4.896209 43 H 6.774012 5.486214 6.763446 8.417222 9.431176 44 H 7.414627 8.394011 3.653501 4.777497 7.267031 45 H 8.021980 6.700193 7.592863 9.446432 11.313185 46 H 5.573746 4.905173 4.596450 6.220625 9.638797 47 H 9.734023 8.471854 8.960516 10.896142 13.397011 48 H 7.904361 7.201486 6.676381 8.316490 12.088175 41 42 43 44 45 41 H 0.000000 42 H 6.378911 0.000000 43 H 10.480002 7.424924 0.000000 44 H 5.956754 4.215938 9.254294 0.000000 45 H 11.711641 9.085240 2.303772 10.084989 0.000000 46 H 8.595422 8.053923 4.797604 7.626155 4.281669 47 H 13.262917 11.013289 4.719842 11.307270 2.417671 48 H 10.670774 10.248190 6.381144 9.233565 4.954770 46 47 48 46 H 0.000000 47 H 4.927604 0.000000 48 H 2.496030 4.292942 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2718240 0.0606618 0.0584263 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 3068.4687349169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.003233 -0.001452 0.002230 Rot= 1.000000 0.000207 -0.000083 -0.000023 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3597 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 768. Error on total polarization charges = 0.02190 SCF Done: E(RB3LYP) = -1795.80677049 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.003951282 -0.003006287 -0.021183711 2 9 0.004065199 0.002003929 -0.001028992 3 9 0.009405722 0.002293784 0.004216136 4 8 0.007575823 0.003729051 -0.004189499 5 7 0.020522496 -0.009773574 -0.006134281 6 7 -0.004933358 -0.002317994 -0.004946448 7 7 -0.001008230 -0.007957020 -0.001253817 8 7 -0.011797126 0.006378732 -0.005385439 9 7 0.001244818 -0.006147582 -0.010313606 10 6 -0.005021576 -0.016702986 0.023875667 11 6 -0.006213084 0.009140482 -0.014798205 12 6 0.002350534 0.003178726 -0.014408261 13 6 -0.013382176 0.000627122 -0.013821639 14 6 -0.004246595 -0.008862040 0.001202228 15 6 0.009284035 0.000173828 0.025718733 16 6 -0.000993207 -0.003281414 0.009920224 17 6 -0.009034751 -0.000546723 -0.004735199 18 6 -0.014345290 -0.003965944 0.001341444 19 6 -0.000488533 -0.004133718 0.018174194 20 6 -0.007312739 0.000722183 -0.015618836 21 6 -0.001900821 0.005839035 0.002980511 22 6 0.004686614 0.002796425 0.017875795 23 6 0.011822838 0.004674192 -0.009429246 24 6 -0.003064291 -0.001999521 -0.004782297 25 6 -0.002283278 0.006848140 0.014763736 26 6 0.019171302 0.000684930 0.013604129 27 6 -0.003021436 0.006790529 -0.018965668 28 6 0.000009486 -0.002992634 0.006201856 29 6 -0.007542374 -0.004979999 0.009634856 30 6 0.004505662 -0.001891842 -0.020068609 31 6 -0.001868293 0.011238674 0.025257527 32 1 0.007029114 -0.004057194 0.000711307 33 1 -0.003795988 -0.000343069 -0.001335118 34 1 -0.002825342 -0.000567458 0.003272619 35 1 0.000155546 0.003282027 0.000483124 36 1 0.001995884 0.001927810 0.001182854 37 1 -0.001015659 0.001052604 -0.001667106 38 1 -0.000606293 -0.002837442 0.002532787 39 1 0.003132636 0.000889773 0.002000008 40 1 0.002541674 -0.000148879 0.002565348 41 1 0.002559470 0.001463025 -0.002401966 42 1 -0.003097331 0.007716961 -0.001847511 43 1 0.002804359 0.001550228 -0.005283577 44 1 -0.001512000 0.000381816 0.001373529 45 1 -0.001987502 0.001226553 -0.003819808 46 1 0.002783149 0.000018725 0.000744747 47 1 0.001597642 0.000107799 -0.000068277 48 1 -0.001995446 -0.000223759 -0.002146244 ------------------------------------------------------------------- Cartesian Forces: Max 0.025718733 RMS 0.007966076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024099090 RMS 0.005225227 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 -- 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 18 19 17 21 27 20 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 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)= 0.03824563 RMS(Int)= 0.00036394 Iteration 2 RMS(Cart)= 0.00064129 RMS(Int)= 0.00002502 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45410 -0.01380 0.00000 -0.02862 -0.02863 3.42547 R2 3.23760 0.00311 0.00000 0.00645 0.00646 3.24406 R3 2.59289 -0.00042 0.00000 -0.00087 -0.00087 2.59203 R4 2.57446 -0.01046 0.00000 -0.02169 -0.02169 2.55276 R5 2.63123 0.00472 0.00000 0.00980 0.00980 2.64102 R6 1.85000 -0.00284 0.00000 -0.00589 -0.00589 1.84410 R7 2.57618 -0.00302 0.00000 -0.00626 -0.00619 2.56999 R8 2.74663 0.00770 0.00000 0.01597 0.01597 2.76260 R9 2.50289 0.02120 0.00000 0.04399 0.04399 2.54689 R10 2.44007 -0.00434 0.00000 -0.00901 -0.00902 2.43105 R11 2.62195 0.00052 0.00000 0.00108 0.00107 2.62302 R12 2.48350 0.01290 0.00000 0.02676 0.02679 2.51029 R13 2.50514 0.00200 0.00000 0.00416 0.00410 2.50924 R14 2.58526 -0.00802 0.00000 -0.01665 -0.01669 2.56856 R15 2.18751 0.00079 0.00000 0.00164 0.00164 2.18915 R16 3.00476 -0.00027 0.00000 -0.00056 -0.00056 3.00420 R17 2.94701 0.00057 0.00000 0.00118 0.00118 2.94818 R18 2.92356 -0.00143 0.00000 -0.00296 -0.00296 2.92060 R19 2.90245 0.00063 0.00000 0.00131 0.00131 2.90377 R20 2.82577 0.00605 0.00000 0.01255 0.01255 2.83832 R21 2.06674 -0.00246 0.00000 -0.00511 -0.00511 2.06164 R22 2.07112 -0.00393 0.00000 -0.00815 -0.00815 2.06297 R23 2.04397 0.00399 0.00000 0.00828 0.00828 2.05225 R24 2.63921 -0.00555 0.00000 -0.01150 -0.01149 2.62772 R25 2.65117 0.00505 0.00000 0.01047 0.01050 2.66167 R26 2.05627 0.00074 0.00000 0.00153 0.00153 2.05780 R27 2.07110 -0.00266 0.00000 -0.00551 -0.00551 2.06558 R28 2.07153 -0.00189 0.00000 -0.00392 -0.00392 2.06761 R29 2.64398 -0.01209 0.00000 -0.02509 -0.02510 2.61888 R30 2.63423 -0.00586 0.00000 -0.01216 -0.01214 2.62209 R31 2.04006 0.00069 0.00000 0.00144 0.00144 2.04151 R32 2.57991 0.00413 0.00000 0.00857 0.00858 2.58848 R33 2.75190 0.01101 0.00000 0.02285 0.02285 2.77475 R34 2.58020 0.01720 0.00000 0.03568 0.03566 2.61586 R35 2.04602 0.00025 0.00000 0.00052 0.00052 2.04654 R36 2.61702 0.00284 0.00000 0.00589 0.00588 2.62290 R37 2.04506 0.00165 0.00000 0.00343 0.00343 2.04850 R38 2.04935 -0.00377 0.00000 -0.00782 -0.00782 2.04153 R39 2.04734 -0.00263 0.00000 -0.00546 -0.00546 2.04188 R40 2.61551 0.01833 0.00000 0.03803 0.03802 2.65353 R41 2.63238 0.01072 0.00000 0.02224 0.02224 2.65462 R42 2.04058 -0.00063 0.00000 -0.00132 -0.00132 2.03927 R43 2.62802 -0.00251 0.00000 -0.00521 -0.00521 2.62280 R44 2.05800 -0.00398 0.00000 -0.00826 -0.00826 2.04973 R45 2.63428 -0.00582 0.00000 -0.01207 -0.01206 2.62222 R46 2.05254 -0.00273 0.00000 -0.00566 -0.00566 2.04688 R47 2.63559 0.00534 0.00000 0.01108 0.01108 2.64667 R48 2.04240 0.00088 0.00000 0.00182 0.00182 2.04422 R49 2.64424 0.00645 0.00000 0.01338 0.01338 2.65763 R50 2.03959 0.00189 0.00000 0.00392 0.00392 2.04351 R51 2.72575 -0.00534 0.00000 -0.01108 -0.01108 2.71466 A1 1.53091 0.00455 0.00000 0.00944 0.00945 1.54036 A2 1.90529 -0.00478 0.00000 -0.00992 -0.00992 1.89537 A3 2.08250 0.00738 0.00000 0.01532 0.01529 2.09779 A4 1.93146 -0.01122 0.00000 -0.02328 -0.02322 1.90824 A5 2.26690 0.00388 0.00000 0.00804 0.00801 2.27491 A6 1.99438 -0.00215 0.00000 -0.00447 -0.00450 1.98988 A7 1.79216 0.00204 0.00000 0.00424 0.00438 1.79653 A8 1.81186 -0.00615 0.00000 -0.01276 -0.01292 1.79894 A9 1.92190 -0.00532 0.00000 -0.01104 -0.01099 1.91090 A10 1.96320 -0.00449 0.00000 -0.00931 -0.00926 1.95394 A11 1.93011 0.00444 0.00000 0.00922 0.00918 1.93929 A12 1.84827 0.01033 0.00000 0.02144 0.02146 1.86973 A13 1.87682 -0.00141 0.00000 -0.00292 -0.00290 1.87391 A14 1.91998 -0.00333 0.00000 -0.00691 -0.00693 1.91305 A15 1.96809 -0.00584 0.00000 -0.01212 -0.01212 1.95597 A16 1.96863 0.00229 0.00000 0.00476 0.00477 1.97340 A17 1.78916 0.00485 0.00000 0.01006 0.01006 1.79922 A18 1.90054 0.00351 0.00000 0.00728 0.00730 1.90784 A19 1.91317 -0.00104 0.00000 -0.00215 -0.00211 1.91105 A20 1.92149 -0.00404 0.00000 -0.00837 -0.00839 1.91310 A21 1.91528 0.01340 0.00000 0.02780 0.02783 1.94312 A22 1.89861 -0.00418 0.00000 -0.00868 -0.00869 1.88992 A23 1.89726 -0.00521 0.00000 -0.01081 -0.01081 1.88644 A24 1.91534 -0.00337 0.00000 -0.00699 -0.00697 1.90837 A25 1.93489 -0.00309 0.00000 -0.00640 -0.00637 1.92852 A26 1.90196 0.00233 0.00000 0.00483 0.00475 1.90671 A27 2.26486 -0.02410 0.00000 -0.05000 -0.05002 2.21484 A28 2.06692 0.00825 0.00000 0.01711 0.01709 2.08400 A29 1.95126 0.01585 0.00000 0.03289 0.03294 1.98420 A30 1.96715 -0.00460 0.00000 -0.00955 -0.00955 1.95760 A31 1.94829 -0.00125 0.00000 -0.00260 -0.00261 1.94568 A32 1.89208 0.00301 0.00000 0.00624 0.00625 1.89833 A33 1.90048 0.00190 0.00000 0.00394 0.00391 1.90439 A34 1.87732 0.00121 0.00000 0.00252 0.00253 1.87985 A35 1.87494 0.00003 0.00000 0.00005 0.00006 1.87499 A36 1.95012 0.00319 0.00000 0.00663 0.00660 1.95673 A37 2.08443 0.00400 0.00000 0.00830 0.00831 2.09274 A38 2.24822 -0.00722 0.00000 -0.01498 -0.01497 2.23325 A39 2.09265 -0.00251 0.00000 -0.00521 -0.00521 2.08744 A40 1.98569 0.00938 0.00000 0.01947 0.01946 2.00515 A41 2.20480 -0.00687 0.00000 -0.01425 -0.01425 2.19055 A42 2.15044 -0.00251 0.00000 -0.00521 -0.00517 2.14526 A43 2.10069 -0.00253 0.00000 -0.00526 -0.00527 2.09542 A44 2.03197 0.00505 0.00000 0.01047 0.01045 2.04242 A45 1.97376 0.00316 0.00000 0.00656 0.00656 1.98032 A46 2.09004 -0.00083 0.00000 -0.00172 -0.00172 2.08831 A47 2.21938 -0.00233 0.00000 -0.00483 -0.00483 2.21454 A48 2.08156 -0.00844 0.00000 -0.01751 -0.01755 2.06401 A49 2.09925 0.00053 0.00000 0.00111 0.00113 2.10037 A50 2.10238 0.00790 0.00000 0.01640 0.01642 2.11880 A51 2.12788 -0.01484 0.00000 -0.03078 -0.03079 2.09709 A52 2.10441 0.00393 0.00000 0.00815 0.00815 2.11256 A53 2.05070 0.01092 0.00000 0.02265 0.02265 2.07335 A54 1.90682 0.00846 0.00000 0.01755 0.01749 1.92431 A55 2.09333 0.00360 0.00000 0.00748 0.00750 2.10083 A56 2.28295 -0.01204 0.00000 -0.02498 -0.02495 2.25800 A57 1.97353 -0.00853 0.00000 -0.01769 -0.01767 1.95586 A58 2.02822 0.01002 0.00000 0.02078 0.02077 2.04900 A59 2.28003 -0.00137 0.00000 -0.00285 -0.00287 2.27716 A60 2.12283 -0.01008 0.00000 -0.02091 -0.02089 2.10195 A61 2.10990 -0.00672 0.00000 -0.01394 -0.01392 2.09598 A62 2.05034 0.01681 0.00000 0.03487 0.03483 2.08517 A63 2.12870 -0.00133 0.00000 -0.00276 -0.00276 2.12595 A64 2.09389 0.00102 0.00000 0.00211 0.00212 2.09602 A65 2.06048 0.00032 0.00000 0.00066 0.00065 2.06113 A66 1.98022 0.00717 0.00000 0.01487 0.01484 1.99507 A67 2.12640 -0.00145 0.00000 -0.00300 -0.00301 2.12339 A68 2.17502 -0.00549 0.00000 -0.01138 -0.01139 2.16363 A69 2.11611 -0.00072 0.00000 -0.00150 -0.00151 2.11460 A70 2.12361 -0.00167 0.00000 -0.00345 -0.00345 2.12016 A71 2.04344 0.00239 0.00000 0.00495 0.00496 2.04840 A72 2.13308 -0.00481 0.00000 -0.00998 -0.00999 2.12310 A73 2.06358 0.00332 0.00000 0.00690 0.00690 2.07047 A74 2.08645 0.00149 0.00000 0.00310 0.00310 2.08954 A75 2.09479 -0.00132 0.00000 -0.00273 -0.00273 2.09206 A76 2.08443 0.00148 0.00000 0.00306 0.00306 2.08749 A77 2.10391 -0.00015 0.00000 -0.00032 -0.00032 2.10359 A78 2.06962 0.00560 0.00000 0.01162 0.01163 2.08125 A79 2.12315 -0.00506 0.00000 -0.01050 -0.01050 2.11264 A80 2.09041 -0.00054 0.00000 -0.00112 -0.00113 2.08928 A81 2.09221 0.00094 0.00000 0.00195 0.00196 2.09417 A82 2.12443 -0.00739 0.00000 -0.01533 -0.01534 2.10909 A83 2.06653 0.00645 0.00000 0.01339 0.01338 2.07991 A84 2.94308 0.01977 0.00000 0.04103 0.04103 2.98410 A85 2.92061 0.01557 0.00000 0.03231 0.03231 2.95292 D1 -0.04847 0.00271 0.00000 0.00563 0.00569 -0.04279 D2 3.06474 0.00177 0.00000 0.00367 0.00369 3.06842 D3 0.05583 -0.00308 0.00000 -0.00640 -0.00637 0.04946 D4 -3.13656 -0.00104 0.00000 -0.00216 -0.00213 -3.13869 D5 -2.74617 -0.00280 0.00000 -0.00580 -0.00584 -2.75201 D6 -0.68913 0.00380 0.00000 0.00789 0.00793 -0.68120 D7 1.46521 -0.00048 0.00000 -0.00099 -0.00099 1.46421 D8 -3.11137 0.00122 0.00000 0.00253 0.00248 -3.10888 D9 -0.03584 0.00186 0.00000 0.00385 0.00379 -0.03205 D10 -0.98622 -0.00025 0.00000 -0.00051 -0.00051 -0.98673 D11 1.10940 0.00113 0.00000 0.00235 0.00232 1.11172 D12 -3.10493 -0.00144 0.00000 -0.00299 -0.00293 -3.10786 D13 2.23596 -0.00042 0.00000 -0.00088 -0.00089 2.23507 D14 -1.95161 0.00096 0.00000 0.00198 0.00194 -1.94967 D15 0.11725 -0.00161 0.00000 -0.00335 -0.00331 0.11394 D16 -0.00211 0.00109 0.00000 0.00227 0.00227 0.00016 D17 -3.13149 -0.00062 0.00000 -0.00128 -0.00131 -3.13280 D18 3.06440 0.00189 0.00000 0.00391 0.00390 3.06830 D19 -0.06498 0.00018 0.00000 0.00037 0.00032 -0.06466 D20 0.02880 -0.00208 0.00000 -0.00431 -0.00432 0.02448 D21 -3.08106 -0.00127 0.00000 -0.00264 -0.00265 -3.08371 D22 0.01402 0.00003 0.00000 0.00007 0.00003 0.01405 D23 -3.13346 0.00030 0.00000 0.00062 0.00058 -3.13287 D24 0.06181 -0.00342 0.00000 -0.00709 -0.00716 0.05466 D25 -3.13685 0.00073 0.00000 0.00151 0.00149 -3.13536 D26 0.03777 -0.00322 0.00000 -0.00667 -0.00667 0.03110 D27 -3.11781 -0.00108 0.00000 -0.00225 -0.00232 -3.12013 D28 -0.06437 0.00457 0.00000 0.00947 0.00943 -0.05494 D29 3.13614 0.00012 0.00000 0.00024 0.00022 3.13636 D30 -0.90009 -0.00253 0.00000 -0.00526 -0.00529 -0.90537 D31 1.26176 -0.00063 0.00000 -0.00131 -0.00134 1.26042 D32 -2.95570 -0.00142 0.00000 -0.00295 -0.00294 -2.95864 D33 -3.02686 -0.00042 0.00000 -0.00087 -0.00086 -3.02771 D34 -0.86501 0.00148 0.00000 0.00308 0.00309 -0.86192 D35 1.20071 0.00069 0.00000 0.00144 0.00149 1.20220 D36 1.20409 -0.00110 0.00000 -0.00229 -0.00230 1.20179 D37 -2.91725 0.00080 0.00000 0.00166 0.00164 -2.91560 D38 -0.85152 0.00001 0.00000 0.00002 0.00004 -0.85148 D39 1.14023 0.00103 0.00000 0.00214 0.00216 1.14239 D40 -0.94517 -0.00000 0.00000 -0.00000 0.00003 -0.94514 D41 -3.04701 0.00127 0.00000 0.00264 0.00266 -3.04435 D42 -3.04289 -0.00137 0.00000 -0.00285 -0.00285 -3.04575 D43 1.15490 -0.00240 0.00000 -0.00499 -0.00498 1.14991 D44 -0.94695 -0.00113 0.00000 -0.00234 -0.00235 -0.94930 D45 -1.01976 0.00094 0.00000 0.00196 0.00193 -1.01783 D46 -3.10515 -0.00009 0.00000 -0.00018 -0.00020 -3.10535 D47 1.07619 0.00119 0.00000 0.00246 0.00243 1.07862 D48 -3.11254 0.00051 0.00000 0.00106 0.00106 -3.11148 D49 0.04932 0.00016 0.00000 0.00033 0.00034 0.04967 D50 1.07166 0.00526 0.00000 0.01092 0.01091 1.08257 D51 -2.04966 0.00492 0.00000 0.01020 0.01020 -2.03947 D52 -0.93342 -0.00447 0.00000 -0.00927 -0.00928 -0.94270 D53 2.22845 -0.00482 0.00000 -0.01000 -0.00999 2.21845 D54 1.14419 -0.00102 0.00000 -0.00212 -0.00213 1.14207 D55 -1.00117 0.00085 0.00000 0.00176 0.00174 -0.99944 D56 -3.06295 -0.00033 0.00000 -0.00070 -0.00072 -3.06366 D57 -1.05478 -0.00246 0.00000 -0.00509 -0.00508 -1.05986 D58 3.08304 -0.00059 0.00000 -0.00121 -0.00122 3.08182 D59 1.02126 -0.00177 0.00000 -0.00367 -0.00367 1.01759 D60 3.12537 0.00095 0.00000 0.00197 0.00200 3.12737 D61 0.98000 0.00282 0.00000 0.00585 0.00586 0.98586 D62 -1.08177 0.00164 0.00000 0.00340 0.00341 -1.07836 D63 1.90739 0.00360 0.00000 0.00746 0.00744 1.91483 D64 -1.26804 0.00271 0.00000 0.00562 0.00559 -1.26246 D65 -2.17713 0.00032 0.00000 0.00067 0.00069 -2.17644 D66 0.93062 -0.00056 0.00000 -0.00117 -0.00117 0.92946 D67 -0.07923 -0.00122 0.00000 -0.00253 -0.00251 -0.08173 D68 3.02853 -0.00211 0.00000 -0.00437 -0.00437 3.02416 D69 0.00583 0.00030 0.00000 0.00062 0.00062 0.00645 D70 -3.12491 -0.00024 0.00000 -0.00051 -0.00050 -3.12540 D71 3.12822 0.00059 0.00000 0.00123 0.00122 3.12945 D72 -0.00251 0.00005 0.00000 0.00010 0.00010 -0.00241 D73 3.13764 -0.00036 0.00000 -0.00076 -0.00074 3.13690 D74 0.01024 -0.00039 0.00000 -0.00081 -0.00080 0.00943 D75 0.01282 -0.00021 0.00000 -0.00043 -0.00045 0.01238 D76 -3.11458 -0.00024 0.00000 -0.00049 -0.00051 -3.11508 D77 -3.13672 -0.00026 0.00000 -0.00053 -0.00053 -3.13726 D78 0.00721 -0.00025 0.00000 -0.00052 -0.00053 0.00669 D79 -0.00542 0.00020 0.00000 0.00042 0.00042 -0.00499 D80 3.13852 0.00021 0.00000 0.00043 0.00043 3.13895 D81 -0.01588 0.00046 0.00000 0.00095 0.00094 -0.01494 D82 -3.13568 -0.00004 0.00000 -0.00009 -0.00009 -3.13577 D83 3.11204 0.00043 0.00000 0.00089 0.00089 3.11293 D84 -0.00776 -0.00007 0.00000 -0.00015 -0.00015 -0.00791 D85 -0.05321 0.00264 0.00000 0.00547 0.00544 -0.04776 D86 -3.13473 -0.00014 0.00000 -0.00030 -0.00028 -3.13502 D87 3.09479 0.00234 0.00000 0.00486 0.00482 3.09961 D88 0.01327 -0.00044 0.00000 -0.00092 -0.00091 0.01236 D89 -3.09035 -0.00037 0.00000 -0.00077 -0.00077 -3.09112 D90 0.03532 0.00007 0.00000 0.00015 0.00015 0.03547 D91 0.04445 -0.00004 0.00000 -0.00009 -0.00008 0.04437 D92 -3.11306 0.00040 0.00000 0.00083 0.00083 -3.11223 D93 3.12898 0.00041 0.00000 0.00085 0.00085 3.12982 D94 0.00318 -0.00016 0.00000 -0.00033 -0.00033 0.00285 D95 -0.01496 0.00040 0.00000 0.00082 0.00082 -0.01415 D96 -3.14076 -0.00017 0.00000 -0.00036 -0.00036 -3.14112 D97 -3.11908 -0.00063 0.00000 -0.00131 -0.00132 -3.12039 D98 0.00684 -0.00010 0.00000 -0.00021 -0.00022 0.00663 D99 0.00136 -0.00022 0.00000 -0.00045 -0.00045 0.00091 D100 3.12728 0.00031 0.00000 0.00065 0.00065 3.12793 D101 3.13624 0.00018 0.00000 0.00036 0.00036 3.13660 D102 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00342 D103 0.01028 -0.00026 0.00000 -0.00055 -0.00055 0.00973 D104 -3.12254 -0.00044 0.00000 -0.00092 -0.00092 -3.12346 D105 -3.13861 -0.00002 0.00000 -0.00003 -0.00004 -3.13865 D106 0.01655 -0.00037 0.00000 -0.00078 -0.00078 0.01577 D107 -0.01232 0.00039 0.00000 0.00081 0.00081 -0.01151 D108 -3.14035 0.00003 0.00000 0.00007 0.00007 -3.14028 D109 -0.00754 0.00036 0.00000 0.00076 0.00076 -0.00679 D110 -3.13750 -0.00013 0.00000 -0.00028 -0.00028 -3.13778 D111 3.12566 0.00052 0.00000 0.00107 0.00107 3.12673 D112 -0.00430 0.00002 0.00000 0.00004 0.00004 -0.00426 D113 0.01132 -0.00054 0.00000 -0.00112 -0.00112 0.01020 D114 -3.13486 -0.00015 0.00000 -0.00030 -0.00030 -3.13516 D115 3.13917 -0.00016 0.00000 -0.00034 -0.00034 3.13883 D116 -0.00700 0.00023 0.00000 0.00048 0.00048 -0.00653 D117 0.00634 -0.00053 0.00000 -0.00111 -0.00110 0.00524 D118 -3.12868 -0.00097 0.00000 -0.00201 -0.00200 -3.13068 D119 3.13617 -0.00002 0.00000 -0.00004 -0.00004 3.13613 D120 0.00115 -0.00045 0.00000 -0.00094 -0.00093 0.00021 D121 -0.00809 0.00058 0.00000 0.00120 0.00121 -0.00689 D122 3.12715 0.00095 0.00000 0.00197 0.00198 3.12913 D123 3.13799 0.00021 0.00000 0.00043 0.00043 3.13842 D124 -0.00996 0.00058 0.00000 0.00120 0.00120 -0.00875 Item Value Threshold Converged? Maximum Force 0.024099 0.000450 NO RMS Force 0.005225 0.000300 NO Maximum Displacement 0.194239 0.001800 NO RMS Displacement 0.038136 0.001200 NO Predicted change in Energy=-8.226206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745069 -1.575636 2.598467 2 9 0 -3.629404 -1.155943 1.728554 3 9 0 -7.063828 -1.291573 -1.474242 4 8 0 -0.948915 0.352614 -1.352486 5 7 0 -2.189622 2.085056 0.736133 6 7 0 1.566686 -0.974585 0.219383 7 7 0 -1.898147 2.830842 -0.363134 8 7 0 -3.449789 3.874766 0.902287 9 7 0 8.772512 0.911618 -1.505007 10 6 0 -1.579412 -0.143504 -0.208135 11 6 0 -0.884380 -1.503580 0.232831 12 6 0 -1.464046 0.842652 0.995250 13 6 0 -3.068168 -0.454241 -0.483209 14 6 0 -0.790636 -2.506680 -0.927411 15 6 0 0.480521 -1.301554 0.826264 16 6 0 -4.004699 -0.927577 0.429169 17 6 0 -3.582594 -0.278821 -1.782612 18 6 0 2.684011 -0.936966 1.042080 19 6 0 -5.330757 -1.214056 0.146186 20 6 0 -4.904859 -0.540673 -2.111763 21 6 0 -3.116114 2.725055 1.476712 22 6 0 2.415457 -1.273597 2.342395 23 6 0 -5.783060 -1.013792 -1.146669 24 6 0 3.988606 -0.566924 0.478956 25 6 0 -2.709962 3.874826 -0.237953 26 6 0 5.158364 -0.572084 1.255737 27 6 0 4.095760 -0.211611 -0.875898 28 6 0 6.385632 -0.225459 0.708008 29 6 0 5.312735 0.140131 -1.442232 30 6 0 6.470667 0.129451 -0.644164 31 6 0 7.732144 0.478913 -1.235934 32 1 0 -1.561527 -1.891140 0.995384 33 1 0 -0.413482 1.088005 1.162213 34 1 0 -1.874292 0.394061 1.895176 35 1 0 -0.134428 -2.155298 -1.722215 36 1 0 -1.775666 -2.726142 -1.347332 37 1 0 -0.379441 -3.446777 -0.547588 38 1 0 -1.117559 1.312096 -1.409500 39 1 0 -2.936742 0.061644 -2.578882 40 1 0 -5.988794 -1.582448 0.923441 41 1 0 -5.267398 -0.400017 -3.123631 42 1 0 -3.472512 2.291252 2.399704 43 1 0 3.068185 -1.328801 3.201704 44 1 0 -2.729268 4.668233 -0.969158 45 1 0 5.141481 -0.853618 2.303098 46 1 0 3.198659 -0.203550 -1.482841 47 1 0 7.271496 -0.241486 1.328641 48 1 0 5.383122 0.417734 -2.484999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.479833 0.000000 3 F 8.811726 4.698038 0.000000 4 O 4.711449 4.353570 6.333272 0.000000 5 N 5.047907 3.682655 6.328133 2.983796 0.000000 6 N 2.587732 5.413856 8.800830 3.249689 4.872195 7 N 5.930828 4.823574 6.701725 2.832220 1.359979 8 N 7.083837 5.101276 6.737970 4.872774 2.195152 9 N 9.352261 12.982229 15.988892 9.738681 11.250247 10 C 3.915511 2.996375 5.744554 1.397568 2.496093 11 C 2.873418 3.145345 6.414407 2.441894 3.851659 12 C 3.646726 3.036592 6.481578 2.453030 1.461906 13 C 5.029416 2.387314 4.201020 2.428557 2.950706 14 C 3.956899 4.115488 6.413146 2.895047 5.080214 15 C 1.812680 4.210322 7.887308 3.086504 4.313573 16 C 5.261761 1.371641 3.621289 3.761781 3.530537 17 C 6.293190 3.619367 3.638647 2.742258 3.724562 18 C 2.567048 6.354400 10.073628 4.538184 5.742692 19 C 6.562018 2.324191 2.373885 4.888865 4.593354 20 C 7.428263 4.093089 2.373064 4.126009 4.730484 21 C 5.887530 3.922887 6.358135 4.281307 1.347755 22 C 1.716682 6.077087 10.218800 5.255064 5.921771 23 C 7.547064 3.595183 1.350864 5.027761 5.104958 24 C 4.003793 7.742255 11.247062 5.345918 6.728271 25 C 7.049117 5.479157 6.868497 4.092609 2.103063 26 C 4.720934 8.819826 12.544020 6.704980 7.830918 27 C 5.015866 8.206893 11.227678 5.098454 6.883266 28 C 6.100226 10.109810 13.666996 7.640378 8.881117 29 C 6.335193 9.575779 12.459137 6.265897 8.050675 30 C 6.797386 10.454352 13.634181 7.456656 8.984999 31 C 8.230615 11.855198 14.903429 8.682761 10.242568 32 H 2.826623 2.313908 6.060846 3.304878 4.033838 33 H 3.240378 3.962095 7.539256 2.674173 2.080944 34 H 3.351921 2.347487 6.412926 3.377180 2.074193 35 H 4.447226 5.012122 6.987424 2.662651 5.314875 36 H 4.821524 3.919559 5.480762 3.187833 5.259259 37 H 3.829275 4.581594 7.084110 3.925243 5.960358 38 H 5.279411 4.716775 6.491641 0.975857 2.520026 39 H 6.560591 4.529493 4.481547 2.353756 3.954961 40 H 6.939068 2.529196 2.643708 5.858727 5.283879 41 H 8.382973 5.176692 2.596635 4.727865 5.526850 42 H 5.725410 3.515425 6.382918 4.919938 2.110874 43 H 2.412818 6.859865 11.159012 6.301182 6.736319 44 H 7.986543 6.481429 7.386664 4.684139 3.141980 45 H 4.465086 8.794881 12.783961 7.204943 8.052096 46 H 4.955784 7.605429 10.320005 4.186727 6.260602 47 H 6.781347 10.946496 14.644464 8.666980 9.760974 48 H 7.164264 10.072542 12.604361 6.432847 8.396553 6 7 8 9 10 6 N 0.000000 7 N 5.179350 0.000000 8 N 7.010534 2.258022 0.000000 9 N 7.645601 10.901847 12.804685 0.000000 10 C 3.281981 2.995388 4.569228 10.486062 0.000000 11 C 2.507537 4.491114 5.996340 10.104892 1.589757 12 C 3.617963 2.446742 3.625677 10.537703 1.560112 13 C 4.716594 3.489288 4.561309 11.962915 1.545514 14 C 3.036350 5.480339 7.151345 10.172128 2.593091 15 C 1.286455 4.914206 6.499800 8.893261 2.579609 16 C 5.575531 4.380755 4.857393 13.053000 2.627345 17 C 5.568407 3.810810 4.947586 12.415428 2.551475 18 C 1.388042 6.096489 7.797167 6.853814 4.513247 19 C 6.901987 5.329485 5.477759 14.357825 3.917168 20 C 6.892272 4.844082 5.540562 13.767635 3.852290 21 C 6.098920 2.208997 1.327832 12.390264 3.664532 22 C 2.305861 6.540144 7.936035 7.745310 4.872504 23 C 7.475721 5.521565 5.791405 14.686739 4.394189 24 C 2.469669 6.848926 8.673957 5.385904 5.626207 25 C 6.481949 1.328389 1.359225 11.926158 4.174448 26 C 3.759813 7.999688 9.695344 4.783842 6.908273 27 C 2.859718 6.741393 8.763318 4.850715 5.714729 28 C 4.901243 8.894342 10.657631 3.447837 8.017978 29 C 4.246933 7.771821 9.809490 3.545306 7.007506 30 C 5.100357 8.798497 10.716079 2.579017 8.066499 31 C 6.499499 9.951677 11.880212 1.158447 9.388763 32 H 3.350816 4.925038 6.067939 10.995443 2.122030 33 H 3.010693 2.751072 4.129499 9.567010 2.180336 34 H 4.064702 3.322414 3.947572 11.188546 2.190856 35 H 2.838605 5.460714 7.364870 9.422672 2.903055 36 H 4.085813 5.644795 7.171852 11.158953 2.829541 37 H 3.238424 6.461346 8.070574 10.181872 3.530831 38 H 3.884243 2.002695 4.165446 9.898637 1.943028 39 H 5.402307 3.695494 5.188609 11.789075 2.739502 40 H 7.612521 6.153518 6.018985 15.166209 4.774271 41 H 7.629586 5.423158 6.146990 14.193640 4.708200 42 H 6.388506 3.225377 2.179516 12.926360 4.038897 43 H 3.357708 7.394265 8.651498 7.727351 5.884904 44 H 7.190913 2.105714 2.156629 12.111574 5.005411 45 H 4.139524 8.380955 9.906049 5.549966 7.209782 46 H 2.481008 6.036448 8.156185 5.684359 4.945548 47 H 5.857708 9.817518 11.492226 3.407677 8.983866 48 H 4.880309 7.958786 10.071995 3.562622 7.346834 11 12 13 14 15 11 C 0.000000 12 C 2.534186 0.000000 13 C 2.526411 2.537908 0.000000 14 C 1.536607 3.920220 3.097898 0.000000 15 C 1.501976 2.899572 3.876319 2.478618 0.000000 16 C 3.179106 3.147868 1.390529 3.829370 4.518267 17 C 3.583630 3.669122 1.408494 3.672840 4.935698 18 C 3.702614 4.513935 5.970518 4.291395 2.243851 19 C 4.456635 4.461211 2.468353 4.841093 5.851590 20 C 4.752742 4.838006 2.456236 4.711125 6.181687 21 C 4.940570 2.550407 3.735173 6.209566 5.438055 22 C 3.923274 4.619941 6.222983 4.742484 2.458335 23 C 5.112727 5.166050 2.850249 5.215466 6.573258 24 C 4.968289 5.655518 7.122957 5.346184 3.600967 25 C 5.699266 3.502452 4.350780 6.699461 6.173058 26 C 6.199096 6.776847 8.409141 6.625663 4.753819 27 C 5.263104 5.960211 7.178784 5.398784 4.141894 28 C 7.396787 7.927220 9.531299 7.705673 6.003524 29 C 6.626602 7.235994 8.456508 6.672465 5.529450 30 C 7.585027 8.133634 9.558032 7.730197 6.331807 31 C 8.962815 9.469974 10.866651 9.035859 7.746533 32 H 1.090971 2.735530 2.553602 2.161088 2.132175 33 H 2.793171 1.091677 3.483287 4.174989 2.573343 34 H 2.710047 1.086003 2.793147 4.189941 3.092381 35 H 2.193028 4.259132 3.610479 1.088940 2.757134 36 H 2.187685 4.280314 2.752963 1.093060 3.441563 37 H 2.154073 4.685714 4.023514 1.094135 2.688677 38 H 3.267974 2.474521 2.789773 3.862944 3.792581 39 H 3.816785 3.943758 2.162234 3.732212 5.013084 40 H 5.151524 5.134161 3.432429 5.594703 6.476139 41 H 5.629790 5.742376 3.436769 5.413206 7.032283 42 H 5.078830 2.846905 4.001551 6.425130 5.568701 43 H 4.946466 5.488604 7.210982 5.772997 3.512757 44 H 6.552836 4.482717 5.156621 7.432321 7.011750 45 H 6.404643 6.944119 8.678787 6.954050 4.909810 46 H 4.615714 5.382963 6.351002 4.639761 3.731736 47 H 8.325382 8.808870 10.499367 8.672880 6.891550 48 H 7.096452 7.692619 8.728791 7.006680 6.160837 16 17 18 19 20 16 C 0.000000 17 C 2.343295 0.000000 18 C 6.716739 6.905242 0.000000 19 C 1.385849 2.766044 8.069442 0.000000 20 C 2.723292 1.387549 8.227680 2.394403 0.000000 21 C 3.902391 4.456912 6.873191 4.710790 5.171242 22 C 6.708097 7.347236 1.369766 8.051751 8.600216 23 C 2.377660 2.405547 8.745731 1.384253 1.387979 24 C 8.001592 7.907007 1.468335 9.347729 9.263165 25 C 5.018414 4.516663 7.340761 5.736972 5.274976 26 C 9.207134 9.258613 2.510222 10.567161 10.611762 27 C 8.236094 7.731997 2.489541 9.534609 9.091028 28 C 10.417759 10.274802 3.784157 11.771437 11.641548 29 C 9.563300 8.911692 3.773875 10.846235 10.262114 30 C 10.583130 10.125749 4.280120 11.903918 11.489365 31 C 11.937515 11.353251 5.716443 13.244462 12.708284 32 H 2.686660 3.794938 4.351691 3.922585 4.759831 33 H 4.182913 4.536902 3.702621 5.523711 5.791716 34 H 2.904228 4.110619 4.824679 4.194300 5.110149 35 H 4.595078 3.926151 4.131496 5.601668 5.051313 36 H 3.370368 3.073083 5.366485 4.141940 3.892618 37 H 4.521384 4.671340 4.267427 5.475572 5.601026 38 H 4.090528 2.957469 5.051778 5.152925 4.274291 39 H 3.341775 1.080318 6.760285 3.845090 2.110562 40 H 2.147043 3.848632 8.697601 1.082982 3.387133 41 H 3.807245 2.156753 8.992573 3.370219 1.084018 42 H 3.811443 4.910108 7.082888 4.562740 5.515864 43 H 7.607471 8.377274 2.228250 8.938209 9.613714 44 H 5.907210 5.085588 8.047789 6.527868 5.759465 45 H 9.336471 9.650539 2.763381 10.698128 10.978063 46 H 7.487881 6.788293 2.679177 8.742184 8.134875 47 H 11.332799 11.291260 4.648745 12.694915 12.656599 48 H 9.921361 9.020122 4.643350 11.152267 10.339265 21 22 23 24 25 21 C 0.000000 22 C 6.880182 0.000000 23 C 5.289018 8.913851 0.000000 24 C 7.893648 2.539013 9.916038 0.000000 25 C 2.104046 7.709369 5.845364 8.069319 0.000000 26 C 8.909935 3.032571 11.210773 1.404190 9.160604 27 C 8.134489 3.782676 9.915034 1.404763 7.963906 28 C 9.978958 4.419514 12.334438 2.432035 10.021826 29 C 9.286956 4.971543 11.159550 2.438075 8.930952 30 C 10.155868 5.228078 12.317197 2.811932 9.923547 31 C 11.405626 6.644012 13.597679 4.248376 11.025687 32 H 4.894658 4.244078 4.814507 5.729243 6.007195 33 H 3.175384 3.869481 6.211348 4.752264 3.873068 34 H 2.674092 4.624179 5.149110 6.107597 4.167051 35 H 6.552971 4.878562 5.791488 4.936345 6.723006 36 H 6.283914 5.769704 4.362524 6.420622 6.758432 37 H 7.048311 4.570138 5.956292 5.331715 7.689803 38 H 3.784296 5.765824 5.219745 5.759332 3.236643 39 H 4.855284 7.392419 3.362934 7.596441 4.480150 40 H 5.207013 8.528789 2.156629 10.038793 6.471585 41 H 5.962990 9.469257 2.133309 9.933786 5.756900 42 H 1.080333 6.883285 5.370168 8.217464 3.169609 43 H 7.593082 1.080516 9.866717 2.973379 8.502703 44 H 3.147677 8.528769 6.453105 8.639081 1.079133 45 H 9.037571 2.758466 11.457405 2.176880 9.511061 46 H 7.563864 4.048559 9.024454 2.145858 7.286611 47 H 10.803922 5.066958 13.309584 3.406646 10.909983 48 H 9.656909 5.913659 11.336843 3.420417 9.082879 26 27 28 29 30 26 C 0.000000 27 C 2.408928 0.000000 28 C 1.387927 2.784324 0.000000 29 C 2.794658 1.387618 2.430699 0.000000 30 C 2.413278 2.410437 1.400558 1.406355 0.000000 31 C 3.733277 3.718836 2.467417 2.451709 1.436538 32 H 6.853075 6.190914 8.124925 7.571229 8.443165 33 H 5.814647 5.116265 6.939700 6.361695 7.181458 34 H 7.127452 6.609630 8.367766 7.928185 8.726775 35 H 6.276019 4.731666 7.220904 5.917683 7.071743 36 H 7.713411 6.404589 8.779785 7.646565 8.755048 37 H 6.494854 5.531863 7.597343 6.787279 7.728047 38 H 7.073955 5.457574 7.946433 6.536303 7.717873 39 H 8.979792 7.240919 9.889021 8.327785 9.604534 40 H 11.197785 10.335137 12.450472 11.674255 12.673837 41 H 11.309509 9.631019 12.268049 10.726513 12.008758 42 H 9.165118 8.618157 10.314003 9.826920 10.620985 43 H 2.954363 4.350961 4.294337 5.363012 5.337984 44 H 9.727580 8.390624 10.480577 9.241283 10.263769 45 H 1.084672 3.407598 2.118209 3.878706 3.379277 46 H 3.387635 1.083160 3.867441 2.142214 3.394158 47 H 2.140078 3.866029 1.081756 3.414690 2.161222 48 H 3.875998 2.154665 3.407935 1.081379 2.157437 31 32 33 34 35 31 C 0.000000 32 H 9.847246 0.000000 33 H 8.513127 3.197052 0.000000 34 H 10.104191 2.475801 1.775600 0.000000 35 H 8.310145 3.080866 4.349346 4.755194 0.000000 36 H 10.034104 2.496278 4.764565 4.501028 1.777656 37 H 9.037847 2.489597 4.846527 4.791003 1.762867 38 H 8.890533 4.030050 2.675753 3.512309 3.617618 39 H 10.761169 4.298833 4.627748 4.610477 3.674462 40 H 14.041946 4.438599 6.186471 4.666903 6.449903 41 H 13.165258 5.737876 6.644032 6.110004 5.602888 42 H 11.918337 4.807950 3.512385 2.531440 6.921331 43 H 6.686776 5.159293 4.703454 5.394752 5.931678 44 H 11.272210 6.946108 4.766932 5.215740 7.338995 45 H 4.583877 6.907740 5.994091 7.137518 6.762598 46 H 4.591210 5.625738 4.659613 6.123967 3.869896 47 H 2.703371 8.991924 7.800906 9.185331 8.235175 48 H 2.661168 8.103833 6.881282 8.476824 6.135609 36 37 38 39 40 36 H 0.000000 37 H 1.763052 0.000000 38 H 4.091984 4.892298 0.000000 39 H 3.261374 4.793220 2.498102 0.000000 40 H 4.920863 6.091346 6.127799 4.927913 0.000000 41 H 4.556126 6.309585 4.805282 2.437589 4.277539 42 H 6.487974 7.153922 4.584167 5.481289 4.849389 43 H 6.790374 5.516261 6.764465 8.450305 9.342574 44 H 7.465195 8.458888 3.749021 4.884150 7.299140 45 H 8.042320 6.732864 7.592713 9.483097 11.239113 46 H 5.579045 4.918945 4.575183 6.238171 9.596918 47 H 9.756305 8.504761 8.960316 10.934749 13.334078 48 H 7.901043 7.203828 6.649468 8.328010 12.039047 41 42 43 44 45 41 H 0.000000 42 H 6.400919 0.000000 43 H 10.504972 7.518557 0.000000 44 H 6.063911 4.189473 9.325822 0.000000 45 H 11.747336 9.170628 2.309079 10.156140 0.000000 46 H 8.625828 8.111887 4.819561 7.690153 4.304704 47 H 13.306829 11.090340 4.728471 11.375433 2.420999 48 H 10.700941 10.285555 6.383408 9.283069 4.959899 46 47 48 46 H 0.000000 47 H 4.949128 0.000000 48 H 2.482376 4.306318 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2685485 0.0608562 0.0583998 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 3065.3815316598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.006482 -0.004628 0.004921 Rot= 1.000000 0.000512 -0.000209 -0.000037 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1636 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2914 1253. Error on total polarization charges = 0.02187 SCF Done: E(RB3LYP) = -1795.81669874 A.U. after 13 cycles NFock= 13 Conv=0.69D-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 -0.003133552 -0.002870430 -0.015769233 2 9 0.001440389 0.001208392 -0.001047995 3 9 0.000040871 0.000333225 0.001636786 4 8 0.004608552 0.003842762 -0.002683053 5 7 0.002437574 0.003391583 0.002160523 6 7 0.003661756 -0.000087557 -0.006286533 7 7 -0.005915089 0.000607179 -0.002336871 8 7 -0.004875472 -0.004688002 -0.001769739 9 7 -0.001161975 -0.006286523 -0.007729546 10 6 -0.006027920 -0.012392985 0.019482309 11 6 -0.003619916 0.009779972 -0.011511508 12 6 -0.000322276 0.003308617 -0.009251540 13 6 -0.005691769 0.003210562 -0.017059956 14 6 -0.001717187 -0.006332346 0.001287049 15 6 0.000696656 -0.001408903 0.022222714 16 6 0.002230617 -0.001842143 0.008696360 17 6 0.000056820 0.000111501 0.001982109 18 6 -0.005986586 -0.002137160 0.000419100 19 6 -0.008207895 -0.001784799 0.000899637 20 6 -0.009819100 -0.002152607 -0.006672965 21 6 0.005942480 -0.003655944 -0.000950563 22 6 0.001657860 0.003406697 0.009175327 23 6 0.014796619 0.002784209 0.001643902 24 6 0.003075803 -0.001664952 -0.001533399 25 6 0.007450210 -0.000197617 0.004400280 26 6 0.003459724 0.000811173 0.002081315 27 6 -0.003607868 0.002635029 -0.003422622 28 6 -0.000882933 -0.001741016 0.001120683 29 6 0.001326032 -0.002733879 0.006983999 30 6 -0.000078945 -0.002649024 -0.014693246 31 6 0.000764208 0.011062394 0.018326977 32 1 0.005720009 -0.003975389 0.001402334 33 1 -0.000974192 0.000108082 -0.000338234 34 1 -0.000739448 0.001037037 0.000970764 35 1 -0.000357576 0.002324884 0.000484109 36 1 0.000629991 0.001572723 0.000330481 37 1 -0.000353455 0.000295657 -0.000811354 38 1 -0.000550971 -0.001053646 0.000795422 39 1 0.003184776 0.000912235 0.002224721 40 1 0.001054475 0.000044610 0.000322006 41 1 0.001545421 0.000618231 -0.000092790 42 1 -0.002554601 0.004711030 0.000217794 43 1 0.002681563 0.001192058 -0.003233250 44 1 -0.000472937 0.000202702 0.000186298 45 1 -0.002279846 0.000454984 -0.001174917 46 1 0.000879323 -0.000176834 0.000268793 47 1 0.001034754 0.000172140 -0.000477204 48 1 -0.001044976 -0.000307910 -0.000875274 ------------------------------------------------------------------- Cartesian Forces: Max 0.022222714 RMS 0.005346081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015438946 RMS 0.002585451 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 -- 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 18 19 17 21 27 28 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 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)= 0.02419379 RMS(Int)= 0.00024134 Iteration 2 RMS(Cart)= 0.00036107 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42547 -0.01138 0.00000 -0.03684 -0.03686 3.38861 R2 3.24406 0.00226 0.00000 0.00733 0.00733 3.25139 R3 2.59203 -0.00080 0.00000 -0.00259 -0.00259 2.58943 R4 2.55276 -0.00050 0.00000 -0.00163 -0.00163 2.55113 R5 2.64102 0.00437 0.00000 0.01414 0.01414 2.65516 R6 1.84410 -0.00099 0.00000 -0.00320 -0.00320 1.84090 R7 2.56999 -0.00004 0.00000 -0.00014 -0.00014 2.56985 R8 2.76260 -0.00102 0.00000 -0.00330 -0.00330 2.75930 R9 2.54689 -0.00129 0.00000 -0.00418 -0.00419 2.54270 R10 2.43105 0.00315 0.00000 0.01019 0.01019 2.44123 R11 2.62302 -0.00153 0.00000 -0.00495 -0.00494 2.61808 R12 2.51029 -0.00384 0.00000 -0.01243 -0.01243 2.49786 R13 2.50924 -0.00274 0.00000 -0.00886 -0.00886 2.50037 R14 2.56856 -0.00132 0.00000 -0.00429 -0.00429 2.56427 R15 2.18915 -0.00160 0.00000 -0.00517 -0.00517 2.18398 R16 3.00420 -0.00149 0.00000 -0.00484 -0.00484 2.99936 R17 2.94818 -0.00214 0.00000 -0.00692 -0.00692 2.94126 R18 2.92060 0.00003 0.00000 0.00009 0.00009 2.92069 R19 2.90377 0.00031 0.00000 0.00101 0.00101 2.90477 R20 2.83832 0.00279 0.00000 0.00904 0.00904 2.84736 R21 2.06164 -0.00116 0.00000 -0.00375 -0.00375 2.05789 R22 2.06297 -0.00097 0.00000 -0.00313 -0.00313 2.05985 R23 2.05225 0.00065 0.00000 0.00212 0.00212 2.05437 R24 2.62772 0.00123 0.00000 0.00399 0.00398 2.63170 R25 2.66167 -0.00343 0.00000 -0.01110 -0.01112 2.65055 R26 2.05780 0.00018 0.00000 0.00059 0.00059 2.05838 R27 2.06558 -0.00101 0.00000 -0.00327 -0.00327 2.06231 R28 2.06761 -0.00067 0.00000 -0.00216 -0.00216 2.06545 R29 2.61888 -0.00075 0.00000 -0.00241 -0.00241 2.61647 R30 2.62209 0.00182 0.00000 0.00590 0.00589 2.62798 R31 2.04151 0.00055 0.00000 0.00179 0.00179 2.04329 R32 2.58848 0.00082 0.00000 0.00264 0.00265 2.59114 R33 2.77475 0.00164 0.00000 0.00531 0.00531 2.78006 R34 2.61586 -0.00011 0.00000 -0.00036 -0.00034 2.61552 R35 2.04654 -0.00042 0.00000 -0.00138 -0.00138 2.04516 R36 2.62290 -0.00066 0.00000 -0.00215 -0.00214 2.62076 R37 2.04850 -0.00035 0.00000 -0.00113 -0.00113 2.04736 R38 2.04153 -0.00086 0.00000 -0.00280 -0.00280 2.03873 R39 2.04188 -0.00101 0.00000 -0.00328 -0.00328 2.03860 R40 2.65353 0.00058 0.00000 0.00188 0.00188 2.65541 R41 2.65462 0.00020 0.00000 0.00064 0.00064 2.65526 R42 2.03927 0.00003 0.00000 0.00010 0.00010 2.03937 R43 2.62280 -0.00082 0.00000 -0.00267 -0.00267 2.62013 R44 2.04973 -0.00122 0.00000 -0.00394 -0.00394 2.04579 R45 2.62222 -0.00094 0.00000 -0.00303 -0.00303 2.61919 R46 2.04688 -0.00088 0.00000 -0.00285 -0.00285 2.04402 R47 2.64667 0.00105 0.00000 0.00340 0.00340 2.65007 R48 2.04422 0.00028 0.00000 0.00091 0.00091 2.04513 R49 2.65763 -0.00134 0.00000 -0.00432 -0.00432 2.65330 R50 2.04351 0.00070 0.00000 0.00226 0.00226 2.04577 R51 2.71466 -0.00330 0.00000 -0.01069 -0.01069 2.70397 A1 1.54036 0.00248 0.00000 0.00805 0.00802 1.54838 A2 1.89537 -0.00186 0.00000 -0.00604 -0.00604 1.88933 A3 2.09779 0.00003 0.00000 0.00011 0.00011 2.09790 A4 1.90824 -0.00033 0.00000 -0.00106 -0.00107 1.90717 A5 2.27491 0.00033 0.00000 0.00108 0.00109 2.27600 A6 1.98988 -0.00297 0.00000 -0.00962 -0.00964 1.98024 A7 1.79653 -0.00024 0.00000 -0.00077 -0.00078 1.79575 A8 1.79894 0.00024 0.00000 0.00077 0.00076 1.79970 A9 1.91090 -0.00304 0.00000 -0.00985 -0.00978 1.90112 A10 1.95394 -0.00395 0.00000 -0.01279 -0.01274 1.94120 A11 1.93929 0.00112 0.00000 0.00362 0.00360 1.94288 A12 1.86973 0.00595 0.00000 0.01928 0.01926 1.88899 A13 1.87391 0.00065 0.00000 0.00209 0.00204 1.87595 A14 1.91305 -0.00038 0.00000 -0.00124 -0.00133 1.91171 A15 1.95597 -0.00349 0.00000 -0.01130 -0.01129 1.94468 A16 1.97340 0.00078 0.00000 0.00252 0.00254 1.97594 A17 1.79922 0.00414 0.00000 0.01340 0.01340 1.81262 A18 1.90784 0.00269 0.00000 0.00870 0.00871 1.91655 A19 1.91105 -0.00109 0.00000 -0.00353 -0.00349 1.90757 A20 1.91310 -0.00319 0.00000 -0.01032 -0.01033 1.90276 A21 1.94312 0.00246 0.00000 0.00795 0.00795 1.95107 A22 1.88992 -0.00113 0.00000 -0.00365 -0.00365 1.88627 A23 1.88644 -0.00147 0.00000 -0.00476 -0.00478 1.88167 A24 1.90837 -0.00072 0.00000 -0.00233 -0.00232 1.90605 A25 1.92852 0.00046 0.00000 0.00149 0.00150 1.93002 A26 1.90671 0.00035 0.00000 0.00112 0.00111 1.90782 A27 2.21484 -0.01018 0.00000 -0.03297 -0.03295 2.18188 A28 2.08400 0.00330 0.00000 0.01069 0.01070 2.09471 A29 1.98420 0.00688 0.00000 0.02229 0.02226 2.00646 A30 1.95760 -0.00322 0.00000 -0.01044 -0.01045 1.94715 A31 1.94568 -0.00110 0.00000 -0.00355 -0.00357 1.94211 A32 1.89833 0.00203 0.00000 0.00657 0.00659 1.90492 A33 1.90439 0.00119 0.00000 0.00385 0.00381 1.90820 A34 1.87985 0.00100 0.00000 0.00324 0.00327 1.88312 A35 1.87499 0.00032 0.00000 0.00105 0.00105 1.87605 A36 1.95673 0.00229 0.00000 0.00740 0.00738 1.96410 A37 2.09274 0.00204 0.00000 0.00660 0.00661 2.09935 A38 2.23325 -0.00434 0.00000 -0.01407 -0.01406 2.21919 A39 2.08744 -0.00046 0.00000 -0.00150 -0.00150 2.08594 A40 2.00515 0.00453 0.00000 0.01468 0.01468 2.01983 A41 2.19055 -0.00406 0.00000 -0.01316 -0.01316 2.17739 A42 2.14526 -0.00154 0.00000 -0.00499 -0.00501 2.14025 A43 2.09542 -0.00322 0.00000 -0.01042 -0.01041 2.08501 A44 2.04242 0.00476 0.00000 0.01541 0.01542 2.05784 A45 1.98032 0.00257 0.00000 0.00832 0.00833 1.98865 A46 2.08831 -0.00100 0.00000 -0.00325 -0.00325 2.08506 A47 2.21454 -0.00157 0.00000 -0.00507 -0.00508 2.20947 A48 2.06401 -0.00407 0.00000 -0.01317 -0.01315 2.05086 A49 2.10037 0.00100 0.00000 0.00325 0.00323 2.10361 A50 2.11880 0.00306 0.00000 0.00992 0.00991 2.12871 A51 2.09709 -0.00637 0.00000 -0.02062 -0.02062 2.07647 A52 2.11256 0.00153 0.00000 0.00495 0.00495 2.11751 A53 2.07335 0.00485 0.00000 0.01570 0.01570 2.08905 A54 1.92431 -0.00016 0.00000 -0.00051 -0.00052 1.92379 A55 2.10083 0.00547 0.00000 0.01773 0.01773 2.11856 A56 2.25800 -0.00531 0.00000 -0.01718 -0.01718 2.24082 A57 1.95586 -0.00419 0.00000 -0.01357 -0.01357 1.94229 A58 2.04900 0.00646 0.00000 0.02091 0.02090 2.06990 A59 2.27716 -0.00217 0.00000 -0.00703 -0.00704 2.27012 A60 2.10195 -0.00642 0.00000 -0.02078 -0.02080 2.08115 A61 2.09598 -0.00274 0.00000 -0.00886 -0.00888 2.08710 A62 2.08517 0.00916 0.00000 0.02967 0.02969 2.11486 A63 2.12595 -0.00128 0.00000 -0.00414 -0.00414 2.12181 A64 2.09602 0.00016 0.00000 0.00051 0.00051 2.09653 A65 2.06113 0.00112 0.00000 0.00364 0.00364 2.06477 A66 1.99507 0.00069 0.00000 0.00225 0.00222 1.99729 A67 2.12339 0.00027 0.00000 0.00088 0.00086 2.12425 A68 2.16363 -0.00081 0.00000 -0.00261 -0.00263 2.16101 A69 2.11460 -0.00019 0.00000 -0.00062 -0.00063 2.11397 A70 2.12016 -0.00221 0.00000 -0.00715 -0.00715 2.11302 A71 2.04840 0.00240 0.00000 0.00777 0.00778 2.05617 A72 2.12310 -0.00239 0.00000 -0.00772 -0.00772 2.11538 A73 2.07047 0.00141 0.00000 0.00456 0.00456 2.07503 A74 2.08954 0.00098 0.00000 0.00317 0.00317 2.09271 A75 2.09206 -0.00016 0.00000 -0.00052 -0.00052 2.09154 A76 2.08749 0.00097 0.00000 0.00313 0.00313 2.09062 A77 2.10359 -0.00080 0.00000 -0.00260 -0.00260 2.10099 A78 2.08125 0.00266 0.00000 0.00861 0.00862 2.08987 A79 2.11264 -0.00252 0.00000 -0.00815 -0.00815 2.10449 A80 2.08928 -0.00014 0.00000 -0.00046 -0.00046 2.08882 A81 2.09417 -0.00104 0.00000 -0.00337 -0.00337 2.09080 A82 2.10909 -0.00345 0.00000 -0.01116 -0.01116 2.09793 A83 2.07991 0.00449 0.00000 0.01454 0.01454 2.09445 A84 2.98410 0.01544 0.00000 0.05000 0.05000 3.03410 A85 2.95292 0.01341 0.00000 0.04343 0.04343 2.99634 D1 -0.04279 0.00252 0.00000 0.00816 0.00822 -0.03457 D2 3.06842 0.00181 0.00000 0.00587 0.00589 3.07431 D3 0.04946 -0.00267 0.00000 -0.00865 -0.00864 0.04082 D4 -3.13869 -0.00084 0.00000 -0.00272 -0.00267 -3.14136 D5 -2.75201 -0.00126 0.00000 -0.00409 -0.00414 -2.75616 D6 -0.68120 0.00170 0.00000 0.00552 0.00557 -0.67563 D7 1.46421 -0.00082 0.00000 -0.00267 -0.00267 1.46154 D8 -3.10888 0.00083 0.00000 0.00269 0.00268 -3.10620 D9 -0.03205 0.00142 0.00000 0.00458 0.00458 -0.02747 D10 -0.98673 0.00070 0.00000 0.00227 0.00227 -0.98446 D11 1.11172 0.00059 0.00000 0.00190 0.00189 1.11361 D12 -3.10786 -0.00043 0.00000 -0.00140 -0.00138 -3.10925 D13 2.23507 0.00001 0.00000 0.00003 0.00002 2.23509 D14 -1.94967 -0.00011 0.00000 -0.00035 -0.00036 -1.95003 D15 0.11394 -0.00112 0.00000 -0.00364 -0.00364 0.11030 D16 0.00016 0.00077 0.00000 0.00250 0.00250 0.00266 D17 -3.13280 -0.00052 0.00000 -0.00169 -0.00172 -3.13452 D18 3.06830 0.00142 0.00000 0.00459 0.00459 3.07289 D19 -0.06466 0.00012 0.00000 0.00040 0.00037 -0.06429 D20 0.02448 -0.00183 0.00000 -0.00592 -0.00594 0.01854 D21 -3.08371 -0.00120 0.00000 -0.00390 -0.00391 -3.08762 D22 0.01405 -0.00009 0.00000 -0.00028 -0.00033 0.01371 D23 -3.13287 0.00018 0.00000 0.00057 0.00052 -3.13235 D24 0.05466 -0.00320 0.00000 -0.01038 -0.01036 0.04430 D25 -3.13536 0.00030 0.00000 0.00096 0.00099 -3.13438 D26 0.03110 -0.00257 0.00000 -0.00834 -0.00832 0.02279 D27 -3.12013 -0.00106 0.00000 -0.00343 -0.00348 -3.12361 D28 -0.05494 0.00364 0.00000 0.01180 0.01181 -0.04313 D29 3.13636 0.00002 0.00000 0.00005 0.00007 3.13643 D30 -0.90537 -0.00185 0.00000 -0.00600 -0.00602 -0.91140 D31 1.26042 -0.00041 0.00000 -0.00132 -0.00134 1.25908 D32 -2.95864 -0.00131 0.00000 -0.00424 -0.00422 -2.96286 D33 -3.02771 0.00108 0.00000 0.00350 0.00352 -3.02419 D34 -0.86192 0.00253 0.00000 0.00818 0.00821 -0.85372 D35 1.20220 0.00162 0.00000 0.00526 0.00533 1.20753 D36 1.20179 -0.00187 0.00000 -0.00604 -0.00609 1.19570 D37 -2.91560 -0.00042 0.00000 -0.00137 -0.00140 -2.91701 D38 -0.85148 -0.00132 0.00000 -0.00428 -0.00428 -0.85576 D39 1.14239 -0.00019 0.00000 -0.00061 -0.00059 1.14180 D40 -0.94514 0.00014 0.00000 0.00046 0.00049 -0.94465 D41 -3.04435 -0.00012 0.00000 -0.00038 -0.00034 -3.04469 D42 -3.04575 -0.00242 0.00000 -0.00784 -0.00787 -3.05362 D43 1.14991 -0.00209 0.00000 -0.00677 -0.00680 1.14312 D44 -0.94930 -0.00235 0.00000 -0.00760 -0.00763 -0.95693 D45 -1.01783 0.00141 0.00000 0.00457 0.00456 -1.01327 D46 -3.10535 0.00174 0.00000 0.00564 0.00563 -3.09972 D47 1.07862 0.00148 0.00000 0.00480 0.00480 1.08342 D48 -3.11148 0.00096 0.00000 0.00312 0.00312 -3.10835 D49 0.04967 0.00064 0.00000 0.00208 0.00209 0.05176 D50 1.08257 0.00362 0.00000 0.01172 0.01170 1.09427 D51 -2.03947 0.00330 0.00000 0.01068 0.01067 -2.02880 D52 -0.94270 -0.00358 0.00000 -0.01159 -0.01158 -0.95428 D53 2.21845 -0.00390 0.00000 -0.01263 -0.01261 2.20584 D54 1.14207 -0.00137 0.00000 -0.00442 -0.00443 1.13764 D55 -0.99944 0.00025 0.00000 0.00080 0.00077 -0.99867 D56 -3.06366 -0.00078 0.00000 -0.00251 -0.00253 -3.06620 D57 -1.05986 -0.00187 0.00000 -0.00606 -0.00604 -1.06590 D58 3.08182 -0.00026 0.00000 -0.00084 -0.00084 3.08098 D59 1.01759 -0.00128 0.00000 -0.00414 -0.00414 1.01345 D60 3.12737 0.00105 0.00000 0.00340 0.00343 3.13080 D61 0.98586 0.00266 0.00000 0.00863 0.00863 0.99449 D62 -1.07836 0.00164 0.00000 0.00532 0.00533 -1.07304 D63 1.91483 0.00246 0.00000 0.00797 0.00796 1.92279 D64 -1.26246 0.00178 0.00000 0.00578 0.00575 -1.25671 D65 -2.17644 0.00053 0.00000 0.00173 0.00175 -2.17469 D66 0.92946 -0.00014 0.00000 -0.00046 -0.00046 0.92900 D67 -0.08173 -0.00110 0.00000 -0.00355 -0.00353 -0.08527 D68 3.02416 -0.00177 0.00000 -0.00574 -0.00574 3.01842 D69 0.00645 0.00022 0.00000 0.00072 0.00072 0.00717 D70 -3.12540 -0.00024 0.00000 -0.00078 -0.00078 -3.12618 D71 3.12945 0.00051 0.00000 0.00164 0.00163 3.13107 D72 -0.00241 0.00004 0.00000 0.00014 0.00014 -0.00228 D73 3.13690 -0.00020 0.00000 -0.00064 -0.00063 3.13627 D74 0.00943 -0.00028 0.00000 -0.00091 -0.00090 0.00853 D75 0.01238 -0.00030 0.00000 -0.00096 -0.00097 0.01141 D76 -3.11508 -0.00038 0.00000 -0.00123 -0.00124 -3.11633 D77 -3.13726 -0.00024 0.00000 -0.00077 -0.00077 -3.13803 D78 0.00669 -0.00023 0.00000 -0.00075 -0.00075 0.00594 D79 -0.00499 0.00018 0.00000 0.00060 0.00060 -0.00440 D80 3.13895 0.00019 0.00000 0.00062 0.00062 3.13957 D81 -0.01494 0.00041 0.00000 0.00134 0.00133 -0.01360 D82 -3.13577 -0.00007 0.00000 -0.00023 -0.00023 -3.13600 D83 3.11293 0.00044 0.00000 0.00141 0.00141 3.11434 D84 -0.00791 -0.00005 0.00000 -0.00015 -0.00015 -0.00806 D85 -0.04776 0.00231 0.00000 0.00747 0.00743 -0.04033 D86 -3.13502 -0.00011 0.00000 -0.00037 -0.00034 -3.13536 D87 3.09961 0.00202 0.00000 0.00654 0.00649 3.10611 D88 0.01236 -0.00040 0.00000 -0.00130 -0.00128 0.01108 D89 -3.09112 -0.00037 0.00000 -0.00119 -0.00119 -3.09231 D90 0.03547 0.00005 0.00000 0.00017 0.00016 0.03563 D91 0.04437 -0.00005 0.00000 -0.00017 -0.00017 0.04420 D92 -3.11223 0.00036 0.00000 0.00118 0.00118 -3.11105 D93 3.12982 0.00038 0.00000 0.00123 0.00122 3.13105 D94 0.00285 -0.00015 0.00000 -0.00048 -0.00048 0.00237 D95 -0.01415 0.00037 0.00000 0.00120 0.00120 -0.01295 D96 -3.14112 -0.00016 0.00000 -0.00051 -0.00051 3.14156 D97 -3.12039 -0.00062 0.00000 -0.00200 -0.00201 -3.12240 D98 0.00663 -0.00012 0.00000 -0.00040 -0.00040 0.00623 D99 0.00091 -0.00018 0.00000 -0.00059 -0.00059 0.00032 D100 3.12793 0.00031 0.00000 0.00102 0.00102 3.12895 D101 3.13660 0.00016 0.00000 0.00052 0.00051 3.13711 D102 0.00342 -0.00000 0.00000 -0.00001 -0.00001 0.00340 D103 0.00973 -0.00024 0.00000 -0.00079 -0.00079 0.00894 D104 -3.12346 -0.00041 0.00000 -0.00131 -0.00131 -3.12477 D105 -3.13865 -0.00005 0.00000 -0.00016 -0.00017 -3.13882 D106 0.01577 -0.00037 0.00000 -0.00120 -0.00120 0.01457 D107 -0.01151 0.00033 0.00000 0.00108 0.00107 -0.01044 D108 -3.14028 0.00001 0.00000 0.00004 0.00004 -3.14024 D109 -0.00679 0.00032 0.00000 0.00105 0.00105 -0.00574 D110 -3.13778 -0.00011 0.00000 -0.00035 -0.00035 -3.13812 D111 3.12673 0.00046 0.00000 0.00149 0.00149 3.12822 D112 -0.00426 0.00003 0.00000 0.00009 0.00009 -0.00416 D113 0.01020 -0.00046 0.00000 -0.00150 -0.00150 0.00870 D114 -3.13516 -0.00013 0.00000 -0.00041 -0.00041 -3.13557 D115 3.13883 -0.00014 0.00000 -0.00044 -0.00045 3.13838 D116 -0.00653 0.00020 0.00000 0.00065 0.00064 -0.00588 D117 0.00524 -0.00046 0.00000 -0.00148 -0.00148 0.00376 D118 -3.13068 -0.00079 0.00000 -0.00255 -0.00254 -3.13322 D119 3.13613 -0.00001 0.00000 -0.00004 -0.00004 3.13609 D120 0.00021 -0.00034 0.00000 -0.00111 -0.00110 -0.00089 D121 -0.00689 0.00051 0.00000 0.00166 0.00167 -0.00522 D122 3.12913 0.00081 0.00000 0.00263 0.00264 3.13177 D123 3.13842 0.00019 0.00000 0.00061 0.00060 3.13902 D124 -0.00875 0.00049 0.00000 0.00157 0.00158 -0.00718 Item Value Threshold Converged? Maximum Force 0.015439 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.105903 0.001800 NO RMS Displacement 0.024227 0.001200 NO Predicted change in Energy=-3.912001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743648 -1.620442 2.581199 2 9 0 -3.577433 -1.140839 1.738910 3 9 0 -7.044108 -1.296505 -1.418201 4 8 0 -0.930764 0.349157 -1.342836 5 7 0 -2.191933 2.089094 0.719980 6 7 0 1.562311 -0.981930 0.218568 7 7 0 -1.891859 2.827211 -0.382053 8 7 0 -3.444674 3.878403 0.865447 9 7 0 8.760983 0.909461 -1.513246 10 6 0 -1.580238 -0.151007 -0.201701 11 6 0 -0.888757 -1.513309 0.228619 12 6 0 -1.474872 0.845891 0.988940 13 6 0 -3.067681 -0.456109 -0.490139 14 6 0 -0.802881 -2.496146 -0.950131 15 6 0 0.477787 -1.320577 0.833378 16 6 0 -3.983384 -0.926316 0.447855 17 6 0 -3.581405 -0.283143 -1.783772 18 6 0 2.676423 -0.951865 1.041523 19 6 0 -5.310786 -1.214432 0.179448 20 6 0 -4.908472 -0.547038 -2.105035 21 6 0 -3.118539 2.736849 1.449564 22 6 0 2.417526 -1.302586 2.341552 23 6 0 -5.759102 -1.015125 -1.114749 24 6 0 3.981374 -0.570838 0.479211 25 6 0 -2.692738 3.872136 -0.264102 26 6 0 5.150124 -0.581978 1.259234 27 6 0 4.085652 -0.199269 -0.871853 28 6 0 6.376148 -0.226112 0.718273 29 6 0 5.304225 0.160568 -1.425596 30 6 0 6.461779 0.146082 -0.631074 31 6 0 7.724689 0.504899 -1.200047 32 1 0 -1.558339 -1.917691 0.986266 33 1 0 -0.426532 1.090403 1.160255 34 1 0 -1.894214 0.408749 1.891658 35 1 0 -0.148877 -2.121808 -1.736652 36 1 0 -1.790104 -2.700550 -1.367990 37 1 0 -0.393047 -3.445526 -0.596095 38 1 0 -1.099614 1.307175 -1.394677 39 1 0 -2.927157 0.056536 -2.574790 40 1 0 -5.963300 -1.579108 0.962079 41 1 0 -5.281794 -0.410860 -3.112944 42 1 0 -3.494251 2.325764 2.373560 43 1 0 3.081024 -1.361920 3.190091 44 1 0 -2.706018 4.662462 -0.998852 45 1 0 5.123820 -0.875819 2.300848 46 1 0 3.191752 -0.186182 -1.480738 47 1 0 7.263163 -0.245491 1.338006 48 1 0 5.372041 0.450495 -2.466417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428455 0.000000 3 F 8.760667 4.691420 0.000000 4 O 4.699045 4.326905 6.331419 0.000000 5 N 5.083545 3.659276 6.291081 2.978781 0.000000 6 N 2.580684 5.362244 8.766324 3.228808 4.876162 7 N 5.958891 4.804693 6.680143 2.826227 1.359904 8 N 7.122018 5.096407 6.704524 4.863315 2.189097 9 N 9.351072 12.923497 15.958579 9.709425 11.240339 10 C 3.912060 2.955423 5.713661 1.405052 2.498343 11 C 2.865460 3.106234 6.375529 2.437215 3.862255 12 C 3.679663 2.988363 6.434328 2.445399 1.460161 13 C 5.031403 2.386915 4.168878 2.437614 2.951166 14 C 3.953341 4.094623 6.372688 2.875121 5.073772 15 C 1.793176 4.158979 7.851694 3.083494 4.331989 16 C 5.232380 1.370270 3.603781 3.761900 3.517961 17 C 6.288674 3.625596 3.626412 2.760458 3.718456 18 C 2.559925 6.295457 10.032834 4.515487 5.749062 19 C 6.526057 2.332777 2.358734 4.893542 4.575227 20 C 7.420205 4.110982 2.365245 4.148045 4.723292 21 C 5.931532 3.915454 6.316812 4.276088 1.345540 22 C 1.720561 6.027343 10.181272 5.245380 5.948117 23 C 7.504145 3.594280 1.350000 5.022563 5.072189 24 C 4.000362 7.684225 11.211067 5.319337 6.726287 25 C 7.076221 5.470344 6.854285 4.084067 2.097251 26 C 4.716251 8.758577 12.505139 6.679444 7.831425 27 C 5.011216 8.150184 11.197052 5.068236 6.868669 28 C 6.094236 10.047497 13.631345 7.613808 8.875370 29 C 6.326553 9.517963 12.434004 6.238390 8.032129 30 C 6.792373 10.395132 13.605500 7.429504 8.971476 31 C 8.218871 11.793384 14.879853 8.658032 10.224264 32 H 2.816259 2.290570 6.021711 3.310161 4.065301 33 H 3.276749 3.904031 7.492535 2.658789 2.075540 34 H 3.398735 2.292985 6.354877 3.375462 2.070030 35 H 4.437546 4.979642 6.951745 2.621470 5.285908 36 H 4.814834 3.908973 5.438605 3.168566 5.240398 37 H 3.836431 4.572105 7.037810 3.904662 5.966579 38 H 5.270308 4.685267 6.489739 0.974164 2.505261 39 H 6.547617 4.523779 4.485277 2.364090 3.940477 40 H 6.899740 2.547137 2.629400 5.861506 5.266643 41 H 8.378085 5.194055 2.600437 4.758400 5.521623 42 H 5.794432 3.525200 6.332438 4.928493 2.118106 43 H 2.429179 6.818347 11.124700 6.290441 6.768680 44 H 8.011981 6.475570 7.382694 4.677013 3.137019 45 H 4.451850 8.723406 12.730546 7.171819 8.050472 46 H 4.954760 7.556412 10.296095 4.159416 6.245327 47 H 6.777912 10.884893 14.608194 8.641814 9.758641 48 H 7.154665 10.015498 12.582191 6.402972 8.369698 6 7 8 9 10 6 N 0.000000 7 N 5.177026 0.000000 8 N 7.007938 2.252220 0.000000 9 N 7.641820 10.883033 12.784790 0.000000 10 C 3.277602 2.999903 4.566297 10.477862 0.000000 11 C 2.508027 4.496582 6.000735 10.100564 1.587195 12 C 3.627518 2.445226 3.618218 10.537443 1.556448 13 C 4.713340 3.489188 4.557163 11.951101 1.545565 14 C 3.041849 5.463215 7.135144 10.167731 2.581494 15 C 1.291846 4.929163 6.512767 8.893315 2.583554 16 C 5.550712 4.376322 4.852826 13.024396 2.607324 17 C 5.563766 3.807057 4.935131 12.402824 2.554423 18 C 1.385426 6.097310 7.799380 6.856621 4.506234 19 C 6.877140 5.323460 5.467169 14.331463 3.897837 20 C 6.889071 4.842951 5.527296 13.759564 3.854434 21 C 6.103690 2.206293 1.323141 12.379040 3.665073 22 C 2.311119 6.560796 7.961590 7.745455 4.876103 23 C 7.441903 5.500542 5.764058 14.652498 4.363858 24 C 2.467549 6.839838 8.665513 5.385706 5.618846 25 C 6.473050 1.321812 1.356955 11.896451 4.174593 26 C 3.757040 7.994118 9.691265 4.790547 6.900568 27 C 2.858115 6.717896 8.737930 4.847617 5.705588 28 C 4.898366 8.882198 10.645058 3.457838 8.009749 29 C 4.243878 7.744908 9.778262 3.538036 6.999345 30 C 5.098930 8.776886 10.691473 2.578239 8.058949 31 C 6.496001 9.926744 11.849113 1.155711 9.381289 32 H 3.347158 4.949508 6.096521 10.987664 2.129065 33 H 3.022720 2.746343 4.119349 9.570307 2.174179 34 H 4.084212 3.319447 3.936437 11.197202 2.189534 35 H 2.837318 5.419015 7.323642 9.414038 2.879050 36 H 4.087726 5.615921 7.142021 11.152521 2.811484 37 H 3.249062 6.452867 8.067743 10.178573 3.524036 38 H 3.863730 1.990871 4.149539 9.869327 1.944347 39 H 5.388561 3.681926 5.168145 11.767199 2.736570 40 H 7.585793 6.148087 6.011426 15.136866 4.754481 41 H 7.633274 5.425360 6.131915 14.195136 4.716395 42 H 6.415111 3.226843 2.165076 12.934603 4.053370 43 H 3.358694 7.418801 8.686178 7.716377 5.890494 44 H 7.180523 2.100343 2.153130 12.076495 5.007226 45 H 4.126923 8.374375 9.903641 5.564485 7.192531 46 H 2.485142 6.010886 8.128197 5.676075 4.940553 47 H 5.856210 9.808900 11.484232 3.421552 8.976935 48 H 4.875964 7.921970 10.029274 3.550227 7.336548 11 12 13 14 15 11 C 0.000000 12 C 2.547046 0.000000 13 C 2.526260 2.533756 0.000000 14 C 1.537139 3.921834 3.082639 0.000000 15 C 1.506759 2.920730 3.881925 2.490577 0.000000 16 C 3.157426 3.118673 1.392637 3.812392 4.495121 17 C 3.579578 3.660619 1.402611 3.648635 4.939917 18 C 3.699533 4.524151 5.965442 4.296167 2.239034 19 C 4.432390 4.428819 2.460675 4.820783 5.826360 20 C 4.747391 4.827270 2.450443 4.689211 6.184207 21 C 4.952421 2.547457 3.736311 6.205244 5.456735 22 C 3.929427 4.647179 6.230769 4.757182 2.457132 23 C 5.076720 5.122842 2.818933 5.175389 6.541199 24 C 4.966813 5.660174 7.116317 5.351535 3.600370 25 C 5.700889 3.494492 4.350331 6.678115 6.182311 26 C 6.196582 6.782510 8.402884 6.632013 4.749486 27 C 5.261414 5.956033 7.168112 5.401807 4.145097 28 C 7.394288 7.928491 9.523606 7.712009 6.000147 29 C 6.625053 7.228818 8.446548 6.676896 5.530937 30 C 7.584394 8.130474 9.549508 7.736824 6.332761 31 C 8.961346 9.462551 10.858304 9.043682 7.744984 32 H 1.088987 2.764843 2.567898 2.157536 2.127376 33 H 2.803732 1.090024 3.477235 4.178361 2.595663 34 H 2.733304 1.087125 2.792483 4.207754 3.120404 35 H 2.186318 4.241975 3.584378 1.089250 2.764007 36 H 2.184291 4.269863 2.727698 1.091328 3.448720 37 H 2.158551 4.700951 4.012668 1.092990 2.705023 38 H 3.261086 2.456670 2.792964 3.840693 3.789130 39 H 3.805074 3.928407 2.151354 3.697060 5.010558 40 H 5.127697 5.101698 3.428509 5.579196 6.447558 41 H 5.628518 5.735637 3.432703 5.393222 7.040868 42 H 5.111541 2.860959 4.015165 6.445247 5.607589 43 H 4.955038 5.520479 7.222960 5.789009 3.511787 44 H 6.553569 4.475852 5.156487 7.407427 7.020715 45 H 6.391527 6.944648 8.664090 6.951267 4.892536 46 H 4.618844 5.379764 6.343078 4.644843 3.742671 47 H 8.324176 8.812844 10.493465 8.681134 6.888526 48 H 7.093472 7.679587 8.715303 7.007958 6.162716 16 17 18 19 20 16 C 0.000000 17 C 2.356993 0.000000 18 C 6.686264 6.898543 0.000000 19 C 1.384576 2.777101 8.037887 0.000000 20 C 2.741694 1.390668 8.221639 2.413738 0.000000 21 C 3.894889 4.448490 6.881475 4.693801 5.159743 22 C 6.685754 7.351512 1.371170 8.025538 8.603094 23 C 2.367022 2.392855 8.706986 1.384072 1.386846 24 C 7.972748 7.899335 1.471147 9.319244 9.257875 25 C 5.019740 4.512812 7.335090 5.737951 5.275188 26 C 9.175940 9.251421 2.510659 10.535491 10.606360 27 C 8.208505 7.721553 2.492656 9.509407 9.084929 28 C 10.386689 10.267246 3.784068 11.741020 11.636869 29 C 9.536814 8.903909 3.772205 10.823366 10.259704 30 C 10.555356 10.118226 4.281587 11.878604 11.486321 31 C 11.909783 11.348547 5.712424 13.220542 12.709144 32 H 2.674612 3.799691 4.343856 3.902100 4.760065 33 H 4.150405 4.528481 3.716623 5.489096 5.781964 34 H 2.869076 4.102940 4.844041 4.152028 5.096355 35 H 4.572167 3.894247 4.131507 5.580329 5.026863 36 H 3.354947 3.037349 5.367822 4.122901 3.860708 37 H 4.508522 4.645091 4.280395 5.455585 5.573795 38 H 4.086506 2.973179 5.029591 5.154642 4.295359 39 H 3.349327 1.081264 6.744976 3.857832 2.123813 40 H 2.147238 3.859099 8.662826 1.082254 3.403677 41 H 3.825030 2.162021 8.993637 3.389161 1.083418 42 H 3.810986 4.908910 7.112974 4.543887 5.505526 43 H 7.590485 8.383975 2.224453 8.916737 9.619482 44 H 5.912619 5.083445 8.040800 6.535372 5.763101 45 H 9.293939 9.634123 2.753441 10.653450 10.962061 46 H 7.466582 6.780626 2.685821 8.723913 8.132256 47 H 11.302243 11.285015 4.650274 12.664331 12.652832 48 H 9.895078 9.009352 4.640971 11.130830 10.335116 21 22 23 24 25 21 C 0.000000 22 C 6.910911 0.000000 23 C 5.256005 8.881773 0.000000 24 C 7.892474 2.539566 9.880029 0.000000 25 C 2.099246 7.725411 5.831939 8.052100 0.000000 26 C 8.911881 3.026183 11.172941 1.405182 9.147140 27 C 8.118505 3.784960 9.881487 1.405102 7.930465 28 C 9.973114 4.411862 12.298244 2.431240 10.000270 29 C 9.265351 4.966413 11.129964 2.431703 8.892482 30 C 10.140198 5.224091 12.285450 2.810536 9.890568 31 C 11.383217 6.631434 13.569465 4.241406 10.988042 32 H 4.930884 4.245310 4.782812 5.723595 6.030952 33 H 3.168814 3.900067 6.168078 4.759536 3.860378 34 H 2.667296 4.660705 5.099339 6.121858 4.156921 35 H 6.525137 4.887668 5.752055 4.937057 6.675852 36 H 6.266471 5.780930 4.319460 6.423222 6.725587 37 H 7.059376 4.595789 5.913578 5.343751 7.677694 38 H 3.769579 5.756781 5.213661 5.731913 3.224169 39 H 4.839022 7.388048 3.361560 7.579467 4.466882 40 H 5.192090 8.498096 2.161709 10.007313 6.474269 41 H 5.950145 9.477670 2.141434 9.936572 5.758747 42 H 1.078852 6.936501 5.334734 8.237951 3.160847 43 H 7.633081 1.078781 9.838686 2.964003 8.524267 44 H 3.142117 8.543465 6.447461 8.619357 1.079189 45 H 9.039499 2.740040 11.407178 2.171764 9.498455 46 H 7.546559 4.056561 8.996604 2.147757 7.251026 47 H 10.802154 5.060114 13.273572 3.407861 10.892271 48 H 9.625605 5.909232 11.308289 3.413766 9.033188 26 27 28 29 30 26 C 0.000000 27 C 2.412696 0.000000 28 C 1.386512 2.788476 0.000000 29 C 2.789881 1.386015 2.427904 0.000000 30 C 2.413250 2.413136 1.402355 1.404068 0.000000 31 C 3.722600 3.721043 2.456195 2.455215 1.430882 32 H 6.845591 6.185484 8.117225 7.565119 8.437846 33 H 5.822864 5.113953 6.942984 6.355533 7.179793 34 H 7.141723 6.615548 8.377278 7.929900 8.732457 35 H 6.278999 4.730250 7.224699 5.919656 7.075761 36 H 7.717345 6.405237 8.784248 7.649760 8.760133 37 H 6.509139 5.538318 7.610137 6.793445 7.738831 38 H 7.047792 5.424915 7.918494 6.505753 7.688036 39 H 8.963811 7.221143 9.872975 8.311866 9.588439 40 H 11.162023 10.307700 12.415797 11.648373 12.645038 41 H 11.312389 9.634122 12.272733 10.734872 12.015880 42 H 9.188139 8.623423 10.328448 9.825215 10.625506 43 H 2.935590 4.342859 4.272913 5.344639 5.320232 44 H 9.711955 8.353402 10.456214 9.198541 10.226507 45 H 1.082587 3.406104 2.120139 3.872084 3.380914 46 H 3.391065 1.081651 3.870094 2.141453 3.394909 47 H 2.141112 3.870684 1.082238 3.411718 2.161671 48 H 3.872431 2.149331 3.407092 1.082573 2.156079 31 32 33 34 35 31 C 0.000000 32 H 9.839894 0.000000 33 H 8.506248 3.218678 0.000000 34 H 10.104019 2.518903 1.775864 0.000000 35 H 8.317487 3.072870 4.334450 4.755477 0.000000 36 H 10.041633 2.491807 4.756329 4.505983 1.778899 37 H 9.048108 2.489187 4.864209 4.826785 1.764290 38 H 8.862836 4.034733 2.650981 3.498365 3.574741 39 H 10.749548 4.295620 4.612219 4.597845 3.628567 40 H 14.013526 4.418020 6.149907 4.623110 6.433132 41 H 13.178255 5.739179 6.639848 6.098647 5.582863 42 H 11.914313 4.866133 3.522659 2.543087 6.918545 43 H 6.657473 5.166180 4.736779 5.438216 5.939907 44 H 11.230559 6.968233 4.755776 5.206548 7.287636 45 H 4.574622 6.889476 5.997783 7.146353 6.756866 46 H 4.593898 5.625619 4.657949 6.131399 3.869359 47 H 2.686598 8.985481 7.806895 9.197397 8.240900 48 H 2.672378 8.096882 6.869183 8.473077 6.134316 36 37 38 39 40 36 H 0.000000 37 H 1.761414 0.000000 38 H 4.066859 4.870846 0.000000 39 H 3.217262 4.754091 2.509318 0.000000 40 H 4.909421 6.077758 6.127019 4.939933 0.000000 41 H 4.525422 6.280412 4.836809 2.460160 4.293607 42 H 6.493623 7.193337 4.579456 5.473313 4.830787 43 H 6.804110 5.544888 6.754398 8.446544 9.317242 44 H 7.428937 8.441061 3.741011 4.873094 7.308374 45 H 8.036937 6.740289 7.559994 9.458296 11.189779 46 H 5.581545 4.925109 4.544595 6.220684 9.577190 47 H 9.762754 8.520476 8.933889 10.919881 13.298841 48 H 7.901389 7.205090 6.615501 8.309250 12.015150 41 42 43 44 45 41 H 0.000000 42 H 6.386403 0.000000 43 H 10.515203 7.582874 0.000000 44 H 6.069811 4.177874 9.345067 0.000000 45 H 11.738916 9.193834 2.280365 10.142334 0.000000 46 H 8.632240 8.115918 4.817807 7.650180 4.302195 47 H 13.312184 11.108811 4.708175 11.354887 2.429231 48 H 10.708134 10.273906 6.366293 9.227646 4.954547 46 47 48 46 H 0.000000 47 H 4.952295 0.000000 48 H 2.476001 4.305156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688441 0.0612016 0.0585452 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 3069.5311648853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.004457 -0.005871 0.002417 Rot= 1.000000 0.000260 -0.000211 -0.000081 Ang= 0.04 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 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1634 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3556 229. Error on total polarization charges = 0.02181 SCF Done: E(RB3LYP) = -1795.82100885 A.U. after 13 cycles NFock= 13 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 -0.001287592 -0.002484941 -0.010567645 2 9 -0.000420716 0.000606986 -0.001361002 3 9 -0.003085452 -0.000210092 0.000117421 4 8 0.002097387 0.001145297 -0.000770577 5 7 0.003330384 0.000713175 0.001279899 6 7 0.001135152 -0.000748784 -0.003493400 7 7 -0.002004219 -0.002927480 -0.002101488 8 7 -0.006066912 0.000157931 -0.001394529 9 7 0.003568961 -0.003168391 -0.006708817 10 6 -0.004661761 -0.009508586 0.013691443 11 6 -0.001630065 0.009306330 -0.009114261 12 6 0.000178137 0.001622857 -0.005533713 13 6 -0.001320594 0.002440510 -0.009802334 14 6 0.000331312 -0.004655358 0.001568730 15 6 0.000742647 -0.000763440 0.013711921 16 6 0.001792277 -0.000892078 0.004882250 17 6 -0.001057042 0.000326298 -0.000337948 18 6 -0.002886202 -0.001344536 0.000210233 19 6 -0.003169264 -0.000447058 0.000789594 20 6 -0.004465482 -0.001850186 -0.001685501 21 6 0.004021761 -0.004613739 0.001105064 22 6 -0.000738606 0.003050096 0.005004696 23 6 0.008598337 0.001605672 -0.000017455 24 6 0.001702153 -0.001835660 -0.000644983 25 6 0.003885889 0.004789919 0.001105823 26 6 0.001686620 0.000798283 0.000396616 27 6 -0.002291282 0.001678201 -0.000120090 28 6 -0.000624125 -0.001336034 0.000622666 29 6 0.001648662 -0.001096937 0.001801181 30 6 -0.000504258 -0.002923469 -0.007676578 31 6 -0.002990038 0.007474546 0.012631502 32 1 0.004070848 -0.003519630 0.001813949 33 1 0.000323369 -0.000063608 0.000138518 34 1 0.000196387 0.001218749 0.000342685 35 1 -0.000681791 0.001408191 0.000203064 36 1 -0.000067973 0.001271605 -0.000265131 37 1 0.000026172 -0.000047215 -0.000268289 38 1 -0.000666662 0.000423379 0.000097691 39 1 0.001912797 0.000671388 0.001785011 40 1 0.000099410 -0.000067616 -0.000221169 41 1 0.000733816 0.000289847 0.000285199 42 1 -0.001667709 0.002704403 0.000716512 43 1 0.001865517 0.000754397 -0.001574106 44 1 -0.000357746 0.000239236 0.000093120 45 1 -0.001483345 0.000163011 0.000106405 46 1 0.000149739 -0.000189632 -0.000164717 47 1 0.000631703 0.000154381 -0.000426838 48 1 -0.000600599 -0.000320215 -0.000250623 ------------------------------------------------------------------- Cartesian Forces: Max 0.013711921 RMS 0.003500812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010344666 RMS 0.001600906 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 -- 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 18 19 17 21 27 28 29 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 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)= 0.01901982 RMS(Int)= 0.00024387 Iteration 2 RMS(Cart)= 0.00036576 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38861 -0.00780 0.00000 -0.03768 -0.03769 3.35092 R2 3.25139 0.00050 0.00000 0.00239 0.00239 3.25378 R3 2.58943 -0.00150 0.00000 -0.00726 -0.00726 2.58218 R4 2.55113 0.00295 0.00000 0.01428 0.01428 2.56541 R5 2.65516 0.00177 0.00000 0.00854 0.00854 2.66370 R6 1.84090 0.00053 0.00000 0.00254 0.00254 1.84344 R7 2.56985 0.00115 0.00000 0.00556 0.00556 2.57541 R8 2.75930 0.00020 0.00000 0.00098 0.00098 2.76028 R9 2.54270 0.00103 0.00000 0.00499 0.00499 2.54769 R10 2.44123 0.00094 0.00000 0.00454 0.00454 2.44577 R11 2.61808 -0.00074 0.00000 -0.00357 -0.00356 2.61451 R12 2.49786 0.00236 0.00000 0.01141 0.01141 2.50927 R13 2.50037 0.00269 0.00000 0.01299 0.01299 2.51336 R14 2.56427 0.00114 0.00000 0.00549 0.00550 2.56977 R15 2.18398 0.00391 0.00000 0.01889 0.01889 2.20287 R16 2.99936 -0.00149 0.00000 -0.00721 -0.00721 2.99216 R17 2.94126 -0.00068 0.00000 -0.00328 -0.00328 2.93798 R18 2.92069 0.00092 0.00000 0.00444 0.00444 2.92513 R19 2.90477 0.00032 0.00000 0.00154 0.00154 2.90631 R20 2.84736 0.00063 0.00000 0.00305 0.00305 2.85041 R21 2.05789 0.00007 0.00000 0.00032 0.00032 2.05821 R22 2.05985 0.00032 0.00000 0.00154 0.00154 2.06138 R23 2.05437 -0.00028 0.00000 -0.00136 -0.00136 2.05301 R24 2.63170 0.00150 0.00000 0.00726 0.00726 2.63896 R25 2.65055 -0.00113 0.00000 -0.00549 -0.00550 2.64505 R26 2.05838 -0.00007 0.00000 -0.00035 -0.00035 2.05803 R27 2.06231 -0.00008 0.00000 -0.00037 -0.00037 2.06194 R28 2.06545 -0.00003 0.00000 -0.00017 -0.00017 2.06528 R29 2.61647 0.00055 0.00000 0.00265 0.00266 2.61913 R30 2.62798 0.00096 0.00000 0.00464 0.00463 2.63261 R31 2.04329 0.00006 0.00000 0.00030 0.00030 2.04359 R32 2.59114 0.00021 0.00000 0.00101 0.00102 2.59215 R33 2.78006 0.00080 0.00000 0.00387 0.00387 2.78394 R34 2.61552 0.00027 0.00000 0.00132 0.00133 2.61684 R35 2.04516 -0.00020 0.00000 -0.00095 -0.00095 2.04421 R36 2.62076 -0.00121 0.00000 -0.00585 -0.00585 2.61491 R37 2.04736 -0.00048 0.00000 -0.00233 -0.00233 2.04504 R38 2.03873 0.00016 0.00000 0.00078 0.00078 2.03951 R39 2.03860 -0.00013 0.00000 -0.00064 -0.00064 2.03797 R40 2.65541 0.00007 0.00000 0.00032 0.00032 2.65573 R41 2.65526 -0.00011 0.00000 -0.00051 -0.00051 2.65475 R42 2.03937 0.00012 0.00000 0.00057 0.00057 2.03994 R43 2.62013 -0.00000 0.00000 -0.00002 -0.00002 2.62011 R44 2.04579 0.00009 0.00000 0.00046 0.00046 2.04625 R45 2.61919 0.00068 0.00000 0.00328 0.00329 2.62247 R46 2.04402 -0.00003 0.00000 -0.00016 -0.00016 2.04386 R47 2.65007 0.00086 0.00000 0.00416 0.00415 2.65422 R48 2.04513 0.00009 0.00000 0.00045 0.00045 2.04558 R49 2.65330 -0.00043 0.00000 -0.00210 -0.00210 2.65120 R50 2.04577 0.00012 0.00000 0.00056 0.00056 2.04633 R51 2.70397 -0.00061 0.00000 -0.00294 -0.00294 2.70103 A1 1.54838 0.00134 0.00000 0.00646 0.00643 1.55481 A2 1.88933 -0.00078 0.00000 -0.00376 -0.00376 1.88558 A3 2.09790 0.00059 0.00000 0.00285 0.00286 2.10076 A4 1.90717 -0.00064 0.00000 -0.00307 -0.00309 1.90408 A5 2.27600 0.00008 0.00000 0.00038 0.00039 2.27638 A6 1.98024 -0.00191 0.00000 -0.00923 -0.00925 1.97099 A7 1.79575 0.00093 0.00000 0.00448 0.00447 1.80022 A8 1.79970 -0.00018 0.00000 -0.00085 -0.00087 1.79883 A9 1.90112 -0.00193 0.00000 -0.00933 -0.00927 1.89185 A10 1.94120 -0.00261 0.00000 -0.01262 -0.01257 1.92863 A11 1.94288 -0.00082 0.00000 -0.00399 -0.00396 1.93892 A12 1.88899 0.00290 0.00000 0.01401 0.01392 1.90291 A13 1.87595 0.00170 0.00000 0.00821 0.00810 1.88405 A14 1.91171 0.00101 0.00000 0.00488 0.00472 1.91643 A15 1.94468 -0.00115 0.00000 -0.00554 -0.00554 1.93914 A16 1.97594 0.00008 0.00000 0.00041 0.00042 1.97636 A17 1.81262 0.00292 0.00000 0.01414 0.01414 1.82677 A18 1.91655 0.00124 0.00000 0.00602 0.00602 1.92256 A19 1.90757 -0.00095 0.00000 -0.00461 -0.00459 1.90298 A20 1.90276 -0.00222 0.00000 -0.01073 -0.01073 1.89203 A21 1.95107 0.00117 0.00000 0.00564 0.00564 1.95671 A22 1.88627 -0.00044 0.00000 -0.00211 -0.00211 1.88416 A23 1.88167 -0.00090 0.00000 -0.00434 -0.00436 1.87731 A24 1.90605 -0.00049 0.00000 -0.00239 -0.00239 1.90366 A25 1.93002 0.00071 0.00000 0.00344 0.00345 1.93347 A26 1.90782 -0.00009 0.00000 -0.00045 -0.00045 1.90737 A27 2.18188 -0.00240 0.00000 -0.01158 -0.01157 2.17031 A28 2.09471 0.00032 0.00000 0.00153 0.00154 2.09624 A29 2.00646 0.00208 0.00000 0.01007 0.01005 2.01651 A30 1.94715 -0.00178 0.00000 -0.00861 -0.00862 1.93852 A31 1.94211 -0.00083 0.00000 -0.00401 -0.00403 1.93808 A32 1.90492 0.00115 0.00000 0.00555 0.00556 1.91048 A33 1.90820 0.00042 0.00000 0.00204 0.00200 1.91020 A34 1.88312 0.00070 0.00000 0.00338 0.00340 1.88651 A35 1.87605 0.00048 0.00000 0.00230 0.00230 1.87835 A36 1.96410 0.00180 0.00000 0.00868 0.00866 1.97277 A37 2.09935 0.00061 0.00000 0.00294 0.00295 2.10230 A38 2.21919 -0.00242 0.00000 -0.01169 -0.01169 2.20750 A39 2.08594 0.00080 0.00000 0.00386 0.00386 2.08980 A40 2.01983 0.00111 0.00000 0.00538 0.00538 2.02521 A41 2.17739 -0.00191 0.00000 -0.00923 -0.00923 2.16816 A42 2.14025 -0.00014 0.00000 -0.00068 -0.00070 2.13955 A43 2.08501 -0.00262 0.00000 -0.01269 -0.01268 2.07233 A44 2.05784 0.00277 0.00000 0.01337 0.01338 2.07122 A45 1.98865 0.00110 0.00000 0.00531 0.00531 1.99396 A46 2.08506 -0.00041 0.00000 -0.00196 -0.00196 2.08310 A47 2.20947 -0.00069 0.00000 -0.00335 -0.00334 2.20612 A48 2.05086 -0.00117 0.00000 -0.00564 -0.00563 2.04524 A49 2.10361 0.00066 0.00000 0.00317 0.00316 2.10677 A50 2.12871 0.00051 0.00000 0.00247 0.00246 2.13118 A51 2.07647 -0.00211 0.00000 -0.01022 -0.01023 2.06624 A52 2.11751 0.00038 0.00000 0.00182 0.00182 2.11932 A53 2.08905 0.00175 0.00000 0.00844 0.00844 2.09749 A54 1.92379 0.00058 0.00000 0.00281 0.00279 1.92658 A55 2.11856 0.00300 0.00000 0.01452 0.01452 2.13309 A56 2.24082 -0.00358 0.00000 -0.01731 -0.01730 2.22352 A57 1.94229 -0.00220 0.00000 -0.01062 -0.01065 1.93164 A58 2.06990 0.00372 0.00000 0.01798 0.01797 2.08787 A59 2.27012 -0.00145 0.00000 -0.00701 -0.00701 2.26310 A60 2.08115 -0.00248 0.00000 -0.01201 -0.01202 2.06913 A61 2.08710 -0.00077 0.00000 -0.00370 -0.00371 2.08339 A62 2.11486 0.00326 0.00000 0.01574 0.01575 2.13061 A63 2.12181 -0.00026 0.00000 -0.00125 -0.00125 2.12056 A64 2.09653 -0.00022 0.00000 -0.00104 -0.00104 2.09549 A65 2.06477 0.00048 0.00000 0.00231 0.00231 2.06708 A66 1.99729 -0.00057 0.00000 -0.00275 -0.00278 1.99451 A67 2.12425 0.00075 0.00000 0.00364 0.00362 2.12787 A68 2.16101 -0.00009 0.00000 -0.00044 -0.00046 2.16054 A69 2.11397 -0.00009 0.00000 -0.00045 -0.00045 2.11352 A70 2.11302 -0.00142 0.00000 -0.00685 -0.00685 2.10617 A71 2.05617 0.00151 0.00000 0.00730 0.00730 2.06348 A72 2.11538 -0.00078 0.00000 -0.00377 -0.00377 2.11160 A73 2.07503 0.00055 0.00000 0.00265 0.00265 2.07769 A74 2.09271 0.00023 0.00000 0.00114 0.00113 2.09385 A75 2.09154 0.00014 0.00000 0.00068 0.00068 2.09222 A76 2.09062 0.00059 0.00000 0.00287 0.00287 2.09348 A77 2.10099 -0.00073 0.00000 -0.00354 -0.00354 2.09745 A78 2.08987 0.00085 0.00000 0.00411 0.00411 2.09397 A79 2.10449 -0.00110 0.00000 -0.00532 -0.00533 2.09917 A80 2.08882 0.00025 0.00000 0.00122 0.00122 2.09004 A81 2.09080 -0.00059 0.00000 -0.00286 -0.00286 2.08793 A82 2.09793 -0.00116 0.00000 -0.00561 -0.00561 2.09232 A83 2.09445 0.00175 0.00000 0.00848 0.00848 2.10293 A84 3.03410 0.01034 0.00000 0.05000 0.05000 3.08410 A85 2.99634 0.01032 0.00000 0.04986 0.04986 3.04621 D1 -0.03457 0.00216 0.00000 0.01046 0.01053 -0.02404 D2 3.07431 0.00165 0.00000 0.00796 0.00798 3.08230 D3 0.04082 -0.00224 0.00000 -0.01083 -0.01082 0.03000 D4 -3.14136 -0.00064 0.00000 -0.00308 -0.00301 3.13881 D5 -2.75616 -0.00037 0.00000 -0.00179 -0.00183 -2.75798 D6 -0.67563 0.00039 0.00000 0.00186 0.00189 -0.67373 D7 1.46154 -0.00075 0.00000 -0.00363 -0.00362 1.45792 D8 -3.10620 0.00064 0.00000 0.00312 0.00310 -3.10310 D9 -0.02747 0.00113 0.00000 0.00547 0.00546 -0.02201 D10 -0.98446 0.00058 0.00000 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0.01368 -0.02945 D29 3.13643 0.00006 0.00000 0.00028 0.00028 3.13671 D30 -0.91140 -0.00086 0.00000 -0.00415 -0.00416 -0.91556 D31 1.25908 -0.00004 0.00000 -0.00019 -0.00020 1.25888 D32 -2.96286 -0.00085 0.00000 -0.00413 -0.00412 -2.96698 D33 -3.02419 0.00171 0.00000 0.00826 0.00829 -3.01590 D34 -0.85372 0.00253 0.00000 0.01222 0.01226 -0.84146 D35 1.20753 0.00171 0.00000 0.00828 0.00833 1.21586 D36 1.19570 -0.00196 0.00000 -0.00945 -0.00950 1.18621 D37 -2.91701 -0.00114 0.00000 -0.00549 -0.00553 -2.92254 D38 -0.85576 -0.00195 0.00000 -0.00943 -0.00945 -0.86522 D39 1.14180 -0.00031 0.00000 -0.00148 -0.00147 1.14033 D40 -0.94465 -0.00017 0.00000 -0.00081 -0.00080 -0.94544 D41 -3.04469 -0.00018 0.00000 -0.00088 -0.00086 -3.04555 D42 -3.05362 -0.00241 0.00000 -0.01163 -0.01167 -3.06529 D43 1.14312 -0.00227 0.00000 -0.01097 -0.01100 1.13211 D44 -0.95693 -0.00228 0.00000 -0.01103 -0.01106 -0.96799 D45 -1.01327 0.00182 0.00000 0.00878 0.00879 -1.00447 D46 -3.09972 0.00195 0.00000 0.00944 0.00946 -3.09025 D47 1.08342 0.00194 0.00000 0.00938 0.00940 1.09283 D48 -3.10835 0.00066 0.00000 0.00319 0.00319 -3.10516 D49 0.05176 0.00040 0.00000 0.00193 0.00194 0.05370 D50 1.09427 0.00243 0.00000 0.01177 0.01177 1.10604 D51 -2.02880 0.00217 0.00000 0.01051 0.01051 -2.01829 D52 -0.95428 -0.00251 0.00000 -0.01215 -0.01216 -0.96644 D53 2.20584 -0.00277 0.00000 -0.01341 -0.01342 2.19242 D54 1.13764 -0.00132 0.00000 -0.00639 -0.00638 1.13126 D55 -0.99867 -0.00001 0.00000 -0.00003 -0.00005 -0.99872 D56 -3.06620 -0.00081 0.00000 -0.00393 -0.00394 -3.07014 D57 -1.06590 -0.00152 0.00000 -0.00737 -0.00735 -1.07325 D58 3.08098 -0.00021 0.00000 -0.00101 -0.00102 3.07996 D59 1.01345 -0.00102 0.00000 -0.00491 -0.00491 1.00854 D60 3.13080 0.00102 0.00000 0.00493 0.00495 3.13575 D61 0.99449 0.00234 0.00000 0.01129 0.01128 1.00577 D62 -1.07304 0.00153 0.00000 0.00739 0.00739 -1.06565 D63 1.92279 0.00133 0.00000 0.00645 0.00645 1.92924 D64 -1.25671 0.00083 0.00000 0.00402 0.00400 -1.25271 D65 -2.17469 0.00086 0.00000 0.00414 0.00415 -2.17054 D66 0.92900 0.00035 0.00000 0.00171 0.00170 0.93070 D67 -0.08527 -0.00092 0.00000 -0.00442 -0.00441 -0.08967 D68 3.01842 -0.00142 0.00000 -0.00685 -0.00685 3.01157 D69 0.00717 0.00013 0.00000 0.00063 0.00063 0.00780 D70 -3.12618 -0.00020 0.00000 -0.00099 -0.00099 -3.12717 D71 3.13107 0.00037 0.00000 0.00177 0.00176 3.13284 D72 -0.00228 0.00003 0.00000 0.00015 0.00015 -0.00213 D73 3.13627 -0.00010 0.00000 -0.00047 -0.00047 3.13580 D74 0.00853 -0.00021 0.00000 -0.00100 -0.00099 0.00754 D75 0.01141 -0.00029 0.00000 -0.00139 -0.00140 0.01001 D76 -3.11633 -0.00040 0.00000 -0.00192 -0.00192 -3.11825 D77 -3.13803 -0.00015 0.00000 -0.00074 -0.00074 -3.13876 D78 0.00594 -0.00016 0.00000 -0.00078 -0.00078 0.00515 D79 -0.00440 0.00017 0.00000 0.00082 0.00082 -0.00357 D80 3.13957 0.00016 0.00000 0.00078 0.00078 3.14034 D81 -0.01360 0.00036 0.00000 0.00175 0.00175 -0.01185 D82 -3.13600 -0.00009 0.00000 -0.00042 -0.00042 -3.13642 D83 3.11434 0.00043 0.00000 0.00208 0.00208 3.11642 D84 -0.00806 -0.00002 0.00000 -0.00009 -0.00009 -0.00815 D85 -0.04033 0.00193 0.00000 0.00932 0.00927 -0.03106 D86 -3.13536 -0.00007 0.00000 -0.00032 -0.00028 -3.13564 D87 3.10611 0.00167 0.00000 0.00807 0.00801 3.11412 D88 0.01108 -0.00032 0.00000 -0.00156 -0.00154 0.00954 D89 -3.09231 -0.00033 0.00000 -0.00157 -0.00157 -3.09388 D90 0.03563 0.00005 0.00000 0.00024 0.00024 0.03587 D91 0.04420 -0.00005 0.00000 -0.00024 -0.00024 0.04396 D92 -3.11105 0.00033 0.00000 0.00157 0.00158 -3.10948 D93 3.13105 0.00034 0.00000 0.00163 0.00163 3.13268 D94 0.00237 -0.00012 0.00000 -0.00057 -0.00057 0.00180 D95 -0.01295 0.00035 0.00000 0.00168 0.00167 -0.01128 D96 3.14156 -0.00011 0.00000 -0.00052 -0.00052 3.14104 D97 -3.12240 -0.00058 0.00000 -0.00280 -0.00280 -3.12521 D98 0.00623 -0.00013 0.00000 -0.00065 -0.00065 0.00558 D99 0.00032 -0.00015 0.00000 -0.00073 -0.00073 -0.00042 D100 3.12895 0.00029 0.00000 0.00142 0.00142 3.13037 D101 3.13711 0.00014 0.00000 0.00068 0.00068 3.13779 D102 0.00340 0.00001 0.00000 0.00003 0.00003 0.00343 D103 0.00894 -0.00022 0.00000 -0.00108 -0.00108 0.00785 D104 -3.12477 -0.00036 0.00000 -0.00173 -0.00173 -3.12651 D105 -3.13882 -0.00007 0.00000 -0.00035 -0.00035 -3.13917 D106 0.01457 -0.00036 0.00000 -0.00172 -0.00172 0.01285 D107 -0.01044 0.00029 0.00000 0.00138 0.00138 -0.00906 D108 -3.14024 0.00000 0.00000 0.00001 0.00001 -3.14023 D109 -0.00574 0.00026 0.00000 0.00126 0.00126 -0.00448 D110 -3.13812 -0.00009 0.00000 -0.00042 -0.00042 -3.13855 D111 3.12822 0.00038 0.00000 0.00183 0.00183 3.13005 D112 -0.00416 0.00003 0.00000 0.00015 0.00015 -0.00402 D113 0.00870 -0.00037 0.00000 -0.00180 -0.00180 0.00690 D114 -3.13557 -0.00012 0.00000 -0.00057 -0.00057 -3.13614 D115 3.13838 -0.00008 0.00000 -0.00041 -0.00041 3.13797 D116 -0.00588 0.00017 0.00000 0.00082 0.00082 -0.00506 D117 0.00376 -0.00034 0.00000 -0.00165 -0.00165 0.00211 D118 -3.13322 -0.00059 0.00000 -0.00287 -0.00286 -3.13608 D119 3.13609 0.00001 0.00000 0.00007 0.00007 3.13616 D120 -0.00089 -0.00024 0.00000 -0.00114 -0.00114 -0.00203 D121 -0.00522 0.00040 0.00000 0.00191 0.00191 -0.00331 D122 3.13177 0.00064 0.00000 0.00309 0.00309 3.13486 D123 3.13902 0.00015 0.00000 0.00070 0.00070 3.13972 D124 -0.00718 0.00039 0.00000 0.00188 0.00188 -0.00530 Item Value Threshold Converged? Maximum Force 0.010345 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.091210 0.001800 NO RMS Displacement 0.019121 0.001200 NO Predicted change in Energy=-1.808486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745684 -1.658326 2.570880 2 9 0 -3.588471 -1.142038 1.746133 3 9 0 -7.041790 -1.277898 -1.427363 4 8 0 -0.919568 0.329650 -1.322937 5 7 0 -2.178962 2.086111 0.717364 6 7 0 1.556138 -0.992974 0.222334 7 7 0 -1.876265 2.816677 -0.392591 8 7 0 -3.427187 3.891912 0.846654 9 7 0 8.747283 0.919097 -1.561512 10 6 0 -1.580268 -0.170409 -0.182627 11 6 0 -0.889532 -1.531577 0.238330 12 6 0 -1.472278 0.838369 0.995434 13 6 0 -3.069308 -0.464984 -0.485979 14 6 0 -0.809952 -2.503227 -0.951150 15 6 0 0.477561 -1.341905 0.846832 16 6 0 -3.988676 -0.929297 0.457062 17 6 0 -3.570319 -0.288203 -1.780932 18 6 0 2.668775 -0.962160 1.044084 19 6 0 -5.317561 -1.207832 0.178797 20 6 0 -4.898915 -0.544045 -2.112836 21 6 0 -3.102443 2.748235 1.442875 22 6 0 2.418608 -1.319498 2.344588 23 6 0 -5.747827 -1.003871 -1.121537 24 6 0 3.972242 -0.570394 0.480347 25 6 0 -2.667597 3.877134 -0.281190 26 6 0 5.141588 -0.578178 1.259824 27 6 0 4.070107 -0.190894 -0.868711 28 6 0 6.364851 -0.212111 0.719445 29 6 0 5.288665 0.178897 -1.420280 30 6 0 6.447691 0.169240 -0.629806 31 6 0 7.709822 0.540137 -1.188761 32 1 0 -1.548295 -1.952035 0.996953 33 1 0 -0.421532 1.077558 1.164693 34 1 0 -1.895179 0.417431 1.903310 35 1 0 -0.162271 -2.111388 -1.734112 36 1 0 -1.800829 -2.699448 -1.363741 37 1 0 -0.396697 -3.457455 -0.614840 38 1 0 -1.087601 1.289283 -1.372809 39 1 0 -2.897168 0.048710 -2.557355 40 1 0 -5.980867 -1.566800 0.954266 41 1 0 -5.265297 -0.405376 -3.121628 42 1 0 -3.491256 2.359761 2.371704 43 1 0 3.092476 -1.376430 3.184650 44 1 0 -2.676649 4.662782 -1.021444 45 1 0 5.110212 -0.877897 2.299873 46 1 0 3.176091 -0.180185 -1.477318 47 1 0 7.254380 -0.227580 1.336092 48 1 0 5.349987 0.474248 -2.460289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442033 0.000000 3 F 8.762158 4.692009 0.000000 4 O 4.678346 4.325286 6.330617 0.000000 5 N 5.099989 3.669609 6.289953 2.972214 0.000000 6 N 2.572002 5.367605 8.759397 3.204110 4.865881 7 N 5.973477 4.814272 6.672252 2.822430 1.362847 8 N 7.154785 5.116222 6.705478 4.866722 2.199022 9 N 9.367249 12.936754 15.941757 9.687744 11.222211 10 C 3.899454 2.949077 5.710002 1.409571 2.502060 11 C 2.851453 3.116004 6.378806 2.429531 3.870371 12 C 3.692543 2.993966 6.431796 2.437033 1.460680 13 C 5.032158 2.389614 4.162649 2.439943 2.957844 14 C 3.941898 4.104673 6.368989 2.859271 5.071505 15 C 1.773232 4.169089 7.855997 3.074730 4.338798 16 C 5.235826 1.366428 3.604731 3.764674 3.526402 17 C 6.280397 3.628988 3.627067 2.760069 3.716817 18 C 2.552260 6.299076 10.025109 4.488627 5.735788 19 C 6.533602 2.334657 2.357461 4.895038 4.581585 20 C 7.418916 4.119042 2.366501 4.149998 4.725029 21 C 5.958041 3.932228 6.321903 4.273665 1.348180 22 C 1.721826 6.039423 10.184718 5.226265 5.948418 23 C 7.498529 3.592415 1.357556 5.013075 5.066197 24 C 3.995572 7.687221 11.200393 5.290720 6.704514 25 C 7.101134 5.490914 6.857232 4.089680 2.107994 26 C 4.712702 8.761755 12.495810 6.650746 7.809171 27 C 5.003591 8.148367 11.178905 5.037276 6.837489 28 C 6.090515 10.049251 13.619203 7.584695 8.847518 29 C 6.320080 9.517067 12.416216 6.210826 7.998277 30 C 6.789496 10.396589 13.590305 7.401532 8.939150 31 C 8.213852 11.793843 14.865135 8.633000 10.188789 32 H 2.797472 2.319414 6.042371 3.314102 4.096650 33 H 3.290109 3.910778 7.489642 2.644940 2.075053 34 H 3.424700 2.307355 6.360435 3.371675 2.066759 35 H 4.422962 4.979014 6.936612 2.588673 5.262678 36 H 4.801032 3.910563 5.430702 3.154952 5.232166 37 H 3.832846 4.595951 7.040448 3.888053 5.973471 38 H 5.253762 4.679046 6.484270 0.975509 2.488942 39 H 6.517908 4.518383 4.496072 2.348108 3.923087 40 H 6.918692 2.555589 2.623200 5.865059 5.277723 41 H 8.372958 5.200915 2.605333 4.760347 5.520040 42 H 5.842632 3.558566 6.346004 4.938148 2.129282 43 H 2.442051 6.838079 11.134798 6.271009 6.772352 44 H 8.035768 6.495140 7.383150 4.685538 3.148076 45 H 4.442028 8.720291 12.717053 7.137309 8.026316 46 H 4.947694 7.554806 10.276797 4.130156 6.215249 47 H 6.777525 10.889067 14.598641 8.613615 9.732622 48 H 7.145637 10.010115 12.557591 6.373524 8.329505 6 7 8 9 10 6 N 0.000000 7 N 5.164587 0.000000 8 N 7.006098 2.257703 0.000000 9 N 7.651842 10.854812 12.761450 0.000000 10 C 3.267667 3.009050 4.579627 10.476004 0.000000 11 C 2.504326 4.503223 6.018636 10.105119 1.583382 12 C 3.622541 2.450208 3.628764 10.534890 1.554710 13 C 4.709058 3.493046 4.570179 11.945890 1.547914 14 C 3.042418 5.454391 7.140016 10.169837 2.574112 15 C 1.294248 4.936645 6.529923 8.905086 2.582024 16 C 5.550146 4.383664 4.869405 13.026737 2.604908 17 C 5.548905 3.799683 4.939439 12.378572 2.555144 18 C 1.383540 6.082847 7.794982 6.875792 4.492889 19 C 6.877194 5.325944 5.479684 14.330818 3.895412 20 C 6.879118 4.836332 5.531933 13.735482 3.857296 21 C 6.098257 2.208423 1.330013 12.360748 3.671206 22 C 2.313965 6.560947 7.973450 7.766663 4.868083 23 C 7.426575 5.487891 5.764359 14.628725 4.352558 24 C 2.466314 6.814638 8.648578 5.402665 5.606236 25 C 6.466176 1.327851 1.359863 11.861227 4.192208 26 C 3.755515 7.969051 9.673485 4.816929 6.886965 27 C 2.855477 6.680681 8.707537 4.856751 5.691912 28 C 4.896997 8.850207 10.618059 3.486887 7.996273 29 C 4.243020 7.703911 9.741229 3.539758 6.988279 30 C 5.099429 8.738045 10.656051 2.592004 8.047574 31 C 6.496880 9.884816 11.807214 1.165709 9.371391 32 H 3.340260 4.977852 6.140403 10.990363 2.136965 33 H 3.014353 2.750621 4.129855 9.566842 2.171489 34 H 4.089806 3.320828 3.941521 11.203511 2.189945 35 H 2.833983 5.387325 7.304768 9.412427 2.860982 36 H 4.086186 5.601469 7.139812 11.153280 2.799949 37 H 3.253935 6.450057 8.082884 10.181492 3.520272 38 H 3.839601 1.978825 4.144075 9.843657 1.946781 39 H 5.351981 3.659246 5.161240 11.719322 2.724256 40 H 7.594172 6.154401 6.027470 15.146855 4.754756 41 H 7.619667 5.414315 6.131280 14.161235 4.719362 42 H 6.429371 3.233929 2.162723 12.935514 4.071639 43 H 3.358972 7.420727 8.702164 7.731257 5.884520 44 H 7.172939 2.108122 2.155769 12.033830 5.026471 45 H 4.118356 8.349257 9.886865 5.600694 7.171183 46 H 2.484691 5.973617 8.098524 5.679234 4.929429 47 H 5.856299 9.778779 11.458867 3.455392 8.964417 48 H 4.872627 7.872805 9.982739 3.542218 7.323371 11 12 13 14 15 11 C 0.000000 12 C 2.555278 0.000000 13 C 2.532522 2.538469 0.000000 14 C 1.537954 3.923536 3.078232 0.000000 15 C 1.508374 2.928745 3.889171 2.497819 0.000000 16 C 3.164693 3.121979 1.396478 3.816361 4.502160 17 C 3.579109 3.657753 1.399702 3.635175 4.939713 18 C 3.692563 4.515816 5.959352 4.296206 2.232607 19 C 4.440248 4.431709 2.459348 4.824249 5.835040 20 C 4.751669 4.828484 2.449566 4.680548 6.188918 21 C 4.966356 2.550535 3.747846 6.210050 5.468175 22 C 3.927478 4.649258 6.233741 4.763056 2.451824 23 C 5.072549 5.114268 2.805138 5.163305 6.537905 24 C 4.961782 5.647364 7.108328 5.352981 3.597546 25 C 5.717130 3.506087 4.365467 6.678975 6.197001 26 C 6.190866 6.769027 8.395204 6.634383 4.744153 27 C 5.255567 5.937377 7.154918 5.400801 4.144188 28 C 7.389081 7.912033 9.514218 7.714784 5.996069 29 C 6.621693 7.209780 8.434644 6.678847 5.531668 30 C 7.581640 8.112647 9.539193 7.740718 6.332967 31 C 8.959770 9.443020 10.848679 9.050142 7.745407 32 H 1.089157 2.791441 2.593046 2.155011 2.121058 33 H 2.807981 1.090838 3.480643 4.177282 2.600616 34 H 2.753565 1.086404 2.804629 4.225625 3.137085 35 H 2.180737 4.227009 3.566419 1.089062 2.768169 36 H 2.181976 4.264951 2.715204 1.091133 3.452625 37 H 2.163282 4.712108 4.014266 1.092901 2.715946 38 H 3.254574 2.441286 2.791252 3.825966 3.781493 39 H 3.787316 3.908476 2.141054 3.667253 4.991101 40 H 5.141546 5.110177 3.430084 5.589801 6.463235 41 H 5.630717 5.734466 3.431117 5.381640 7.043165 42 H 5.144197 2.878372 4.040245 6.471430 5.637293 43 H 4.955931 5.525847 7.229926 5.796849 3.507758 44 H 6.568935 4.488256 5.170580 7.405484 7.035322 45 H 6.377631 6.926493 8.650781 6.946883 4.877303 46 H 4.615083 5.362768 6.329998 4.643481 3.746108 47 H 8.320383 8.798116 10.485935 8.685821 6.885228 48 H 7.087840 7.656233 8.698540 7.006262 6.162467 16 17 18 19 20 16 C 0.000000 17 C 2.365300 0.000000 18 C 6.683363 6.881950 0.000000 19 C 1.385983 2.781926 8.036831 0.000000 20 C 2.753422 1.393119 8.210414 2.422284 0.000000 21 C 3.909153 4.453290 6.872628 4.706921 5.168124 22 C 6.690912 7.345117 1.371709 8.034391 8.603261 23 C 2.364773 2.385062 8.690849 1.384774 1.383750 24 C 7.969038 7.879292 1.473195 9.316528 9.242441 25 C 5.039052 4.518204 7.324752 5.752458 5.280202 26 C 9.172210 9.231880 2.511730 10.533702 10.591869 27 C 8.200420 7.695306 2.493464 9.500513 9.061783 28 C 10.381653 10.245257 3.785358 11.737227 11.619140 29 C 9.530035 8.878618 3.773449 10.815364 10.236653 30 C 10.550158 10.094299 4.285111 11.873134 11.465322 31 C 11.904740 11.326006 5.714425 13.215080 12.688957 32 H 2.700544 3.817534 4.331946 3.928178 4.783291 33 H 4.153641 4.522928 3.704726 5.492368 5.780896 34 H 2.878896 4.108243 4.844710 4.162707 5.106496 35 H 4.565080 3.865357 4.129639 5.572490 5.003577 36 H 3.351930 3.019809 5.365925 4.119678 3.847732 37 H 4.521379 4.634199 4.286683 5.468598 5.567935 38 H 4.084944 2.969666 5.002072 5.151275 4.293582 39 H 3.351805 1.081423 6.706112 3.863124 2.134466 40 H 2.149987 3.863529 8.671215 1.081751 3.409364 41 H 3.835529 2.164288 8.978455 3.396980 1.082186 42 H 3.838123 4.925683 7.123462 4.568583 5.524916 43 H 7.601472 8.380578 2.221073 8.932654 9.623853 44 H 5.931168 5.087999 8.029940 6.548214 5.765471 45 H 9.283769 9.610012 2.746766 10.646421 10.943769 46 H 7.459014 6.754102 2.688181 8.714408 8.108143 47 H 11.299177 11.264707 4.653240 12.663093 12.637160 48 H 9.883902 8.978571 4.640344 11.117138 10.305224 21 22 23 24 25 21 C 0.000000 22 C 6.916758 0.000000 23 C 5.258571 8.877179 0.000000 24 C 7.873431 2.539750 9.860714 0.000000 25 C 2.106158 7.731053 5.832513 8.027945 0.000000 26 C 8.891714 3.023390 11.154885 1.405352 9.121837 27 C 8.088719 3.785034 9.854779 1.404832 7.892445 28 C 9.945685 4.409107 12.277340 2.431072 9.965356 29 C 9.230918 4.965546 11.103708 2.430389 8.847406 30 C 10.107041 5.224640 12.261674 2.812000 9.846750 31 C 11.344879 6.628706 13.546099 4.241310 10.938468 32 H 4.970590 4.237044 4.798238 5.714205 6.071713 33 H 3.171093 3.899285 6.158622 4.742291 3.869498 34 H 2.664983 4.671231 5.100265 6.117781 4.163918 35 H 6.507979 4.891198 5.727153 4.936870 6.652070 36 H 6.264866 5.784429 4.302608 6.423541 6.721208 37 H 7.075721 4.610317 5.908587 5.349971 7.685343 38 H 3.757154 5.737445 5.199943 5.700403 3.222576 39 H 4.830260 7.359246 3.360916 7.536558 4.459872 40 H 5.209951 8.517355 2.163367 10.014080 6.491573 41 H 5.954653 9.474045 2.142754 9.916329 5.758127 42 H 1.079265 6.961621 5.348726 8.238133 3.165231 43 H 7.643538 1.078445 9.840377 2.955831 8.531731 44 H 3.149549 8.548654 6.446171 8.593559 1.079491 45 H 9.018369 2.727956 11.385031 2.167997 9.474520 46 H 7.518188 4.059406 8.968910 2.149086 7.213962 47 H 10.776393 5.059055 13.255186 3.409142 10.858633 48 H 9.583803 5.907398 11.275574 3.411275 8.978294 26 27 28 29 30 26 C 0.000000 27 C 2.414274 0.000000 28 C 1.386501 2.790796 0.000000 29 C 2.788862 1.387753 2.426827 0.000000 30 C 2.415624 2.416543 1.404553 1.402956 0.000000 31 C 3.720487 3.726174 2.452770 2.458882 1.429326 32 H 6.834554 6.176468 8.106925 7.558301 8.431011 33 H 5.805068 5.091023 6.922173 6.332142 7.157617 34 H 7.135923 6.605966 8.368150 7.919012 8.722485 35 H 6.280549 4.727603 7.227068 5.920861 7.079008 36 H 7.718811 6.403576 8.786629 7.651731 8.763910 37 H 6.517454 5.539603 7.617815 6.796700 7.745888 38 H 7.015765 5.389526 7.884843 6.472401 7.654226 39 H 8.921067 7.172994 9.828043 8.265455 9.542345 40 H 11.170485 10.307203 12.422039 11.648531 12.648801 41 H 11.292928 9.605800 12.249552 10.706169 11.988888 42 H 9.186608 8.612801 10.319269 9.809298 10.610848 43 H 2.922503 4.334857 4.259261 5.333635 5.310050 44 H 9.684868 8.312654 10.418445 9.149345 10.178353 45 H 1.082829 3.404955 2.124886 3.871460 3.386498 46 H 3.393158 1.081565 3.872335 2.143633 3.397608 47 H 2.143041 3.873254 1.082476 3.409816 2.161704 48 H 3.871727 2.147936 3.407601 1.082872 2.156073 31 32 33 34 35 31 C 0.000000 32 H 9.833667 0.000000 33 H 8.482128 3.236691 0.000000 34 H 10.091185 2.560505 1.775657 0.000000 35 H 8.324533 3.066785 4.317367 4.756967 0.000000 36 H 10.048782 2.489031 4.749865 4.516355 1.779849 37 H 9.056809 2.488040 4.871724 4.858114 1.766245 38 H 8.831180 4.041554 2.631994 3.485006 3.542786 39 H 10.706203 4.295991 4.587041 4.586662 3.580979 40 H 14.016659 4.449485 6.159798 4.640119 6.432729 41 H 13.152326 5.759424 6.635790 6.106121 5.556667 42 H 11.893364 4.925102 3.538944 2.557245 6.923224 43 H 6.642277 5.162761 4.738200 5.453116 5.943716 44 H 11.176000 7.007348 4.766401 5.214201 7.260811 45 H 4.575955 6.869286 5.976004 7.135169 6.752304 46 H 4.599658 5.619724 4.637351 6.124015 3.865249 47 H 2.678003 8.976405 7.787964 9.189787 8.245095 48 H 2.681407 8.088614 6.842142 8.457934 6.131708 36 37 38 39 40 36 H 0.000000 37 H 1.762672 0.000000 38 H 4.052006 4.856272 0.000000 39 H 3.190462 4.724289 2.493331 0.000000 40 H 4.912104 6.100788 6.125075 4.944750 0.000000 41 H 4.511703 6.269165 4.835636 2.476416 4.298123 42 H 6.512042 7.234344 4.576556 5.476269 4.860573 43 H 6.810483 5.562474 6.734204 8.418876 9.345395 44 H 7.422039 8.444037 3.745535 4.867989 7.323181 45 H 8.031352 6.743569 7.523174 9.411131 11.193626 46 H 5.579366 4.924346 4.511022 6.172790 9.575238 47 H 9.767090 8.530956 8.900992 10.876083 13.308308 48 H 7.899933 7.203357 6.579471 8.258697 12.008885 41 42 43 44 45 41 H 0.000000 42 H 6.400774 0.000000 43 H 10.514964 7.613510 0.000000 44 H 6.066144 4.181022 9.351263 0.000000 45 H 11.716106 9.190911 2.258899 10.117583 0.000000 46 H 8.602993 8.106775 4.813724 7.610303 4.300558 47 H 13.290793 11.101149 4.696644 11.318081 2.439107 48 H 10.672177 10.250410 6.355053 9.167387 4.954284 46 47 48 46 H 0.000000 47 H 4.954792 0.000000 48 H 2.473932 4.304855 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675970 0.0614069 0.0586358 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 3069.5104496458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000142 -0.003647 -0.001699 Rot= 1.000000 -0.000476 -0.000100 -0.000000 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1638 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3562. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2405 2266. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82312269 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.000093731 -0.002492376 -0.004185636 2 9 0.000321792 0.000427542 -0.000388827 3 9 0.000531652 0.000598180 0.000456017 4 8 0.000766534 0.001781011 -0.000124070 5 7 -0.000202959 0.005376635 0.000315326 6 7 0.001377258 -0.000587640 -0.002103191 7 7 -0.003688424 0.000803103 -0.000562186 8 7 -0.000701517 -0.004946263 -0.000873987 9 7 -0.016885806 -0.009178256 0.003050254 10 6 -0.004477124 -0.006715110 0.009285844 11 6 -0.001727941 0.007357161 -0.006580446 12 6 0.000832810 0.001417571 -0.003855173 13 6 -0.000040562 0.001298854 -0.004238541 14 6 0.000935312 -0.003520381 0.001768928 15 6 -0.000778342 -0.000521433 0.006348648 16 6 0.000371198 -0.000134998 0.000415475 17 6 -0.001428037 0.000289531 -0.000864854 18 6 -0.000305296 -0.000514159 -0.000289980 19 6 0.000149824 0.000553306 -0.000009851 20 6 -0.000491665 -0.001027539 -0.000221114 21 6 0.002239675 0.000091395 -0.002538908 22 6 -0.001082616 0.002532560 0.002736384 23 6 0.000665803 -0.000484974 0.000289545 24 6 0.000503888 -0.001733324 -0.000407988 25 6 0.003972792 -0.002390562 0.003827792 26 6 0.001397971 0.000630292 0.000116928 27 6 0.000020099 0.001568700 0.000280222 28 6 -0.000866460 -0.000988343 0.000241577 29 6 0.000073465 -0.000554899 -0.000055867 30 6 0.000255015 -0.002347236 -0.002577433 31 6 0.016235134 0.011979446 -0.000185979 32 1 0.002586253 -0.002530441 0.001473569 33 1 -0.000136335 -0.000318753 0.000163868 34 1 0.000072995 0.000678276 0.000826870 35 1 -0.000697519 0.000735179 -0.000207248 36 1 0.000044449 0.001002843 -0.000455637 37 1 0.000046838 0.000163289 -0.000016990 38 1 -0.000353302 -0.000564283 -0.000306555 39 1 0.000721284 0.000482879 0.000915948 40 1 -0.000206315 -0.000128909 -0.000232963 41 1 0.000176359 0.000223982 -0.000152785 42 1 -0.000588191 0.001540400 0.000129757 43 1 0.000763331 0.000363065 -0.000762327 44 1 0.000009768 -0.000198028 0.000131817 45 1 -0.000583597 0.000276729 -0.000094534 46 1 0.000228126 -0.000175739 -0.000154169 47 1 0.000313078 0.000107944 -0.000238837 48 1 -0.000276962 -0.000226225 -0.000088691 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885806 RMS 0.003067239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018987513 RMS 0.001542306 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 -- 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 18 19 17 21 27 28 29 30 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 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)= 0.00719731 RMS(Int)= 0.00004116 Iteration 2 RMS(Cart)= 0.00006632 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35092 -0.00280 0.00000 -0.00738 -0.00738 3.34354 R2 3.25378 0.00015 0.00000 0.00041 0.00041 3.25419 R3 2.58218 -0.00034 0.00000 -0.00089 -0.00089 2.58128 R4 2.56541 -0.00073 0.00000 -0.00192 -0.00192 2.56349 R5 2.66370 0.00097 0.00000 0.00257 0.00257 2.66627 R6 1.84344 -0.00048 0.00000 -0.00126 -0.00126 1.84218 R7 2.57541 -0.00198 0.00000 -0.00521 -0.00521 2.57020 R8 2.76028 -0.00034 0.00000 -0.00090 -0.00090 2.75938 R9 2.54769 -0.00288 0.00000 -0.00757 -0.00758 2.54012 R10 2.44577 0.00166 0.00000 0.00438 0.00438 2.45016 R11 2.61451 0.00009 0.00000 0.00025 0.00025 2.61476 R12 2.50927 -0.00433 0.00000 -0.01141 -0.01141 2.49787 R13 2.51336 -0.00457 0.00000 -0.01203 -0.01203 2.50133 R14 2.56977 -0.00176 0.00000 -0.00464 -0.00463 2.56513 R15 2.20287 -0.01899 0.00000 -0.05000 -0.05000 2.15287 R16 2.99216 -0.00114 0.00000 -0.00301 -0.00301 2.98915 R17 2.93798 -0.00040 0.00000 -0.00106 -0.00106 2.93692 R18 2.92513 -0.00035 0.00000 -0.00092 -0.00092 2.92421 R19 2.90631 0.00019 0.00000 0.00051 0.00051 2.90682 R20 2.85041 0.00070 0.00000 0.00183 0.00183 2.85225 R21 2.05821 0.00044 0.00000 0.00116 0.00116 2.05937 R22 2.06138 -0.00018 0.00000 -0.00046 -0.00046 2.06092 R23 2.05301 0.00040 0.00000 0.00105 0.00105 2.05406 R24 2.63896 -0.00104 0.00000 -0.00274 -0.00274 2.63622 R25 2.64505 -0.00005 0.00000 -0.00014 -0.00014 2.64492 R26 2.05803 -0.00000 0.00000 -0.00001 -0.00001 2.05802 R27 2.06194 -0.00005 0.00000 -0.00013 -0.00013 2.06181 R28 2.06528 -0.00013 0.00000 -0.00034 -0.00034 2.06495 R29 2.61913 -0.00057 0.00000 -0.00150 -0.00150 2.61763 R30 2.63261 -0.00021 0.00000 -0.00055 -0.00055 2.63206 R31 2.04359 -0.00006 0.00000 -0.00015 -0.00015 2.04344 R32 2.59215 0.00050 0.00000 0.00133 0.00133 2.59348 R33 2.78394 0.00024 0.00000 0.00062 0.00062 2.78456 R34 2.61684 -0.00037 0.00000 -0.00097 -0.00097 2.61587 R35 2.04421 0.00000 0.00000 0.00001 0.00001 2.04422 R36 2.61491 -0.00003 0.00000 -0.00009 -0.00009 2.61482 R37 2.04504 0.00011 0.00000 0.00029 0.00029 2.04533 R38 2.03951 -0.00023 0.00000 -0.00062 -0.00062 2.03890 R39 2.03797 -0.00014 0.00000 -0.00036 -0.00036 2.03761 R40 2.65573 0.00020 0.00000 0.00054 0.00054 2.65627 R41 2.65475 -0.00004 0.00000 -0.00012 -0.00012 2.65463 R42 2.03994 -0.00023 0.00000 -0.00061 -0.00061 2.03933 R43 2.62011 -0.00070 0.00000 -0.00185 -0.00185 2.61826 R44 2.04625 -0.00015 0.00000 -0.00039 -0.00039 2.04586 R45 2.62247 -0.00069 0.00000 -0.00182 -0.00182 2.62065 R46 2.04386 -0.00010 0.00000 -0.00027 -0.00027 2.04359 R47 2.65422 0.00004 0.00000 0.00010 0.00010 2.65432 R48 2.04558 0.00004 0.00000 0.00011 0.00011 2.04569 R49 2.65120 -0.00014 0.00000 -0.00037 -0.00037 2.65083 R50 2.04633 0.00001 0.00000 0.00002 0.00002 2.04635 R51 2.70103 -0.00090 0.00000 -0.00237 -0.00237 2.69866 A1 1.55481 0.00065 0.00000 0.00172 0.00172 1.55653 A2 1.88558 0.00006 0.00000 0.00016 0.00016 1.88574 A3 2.10076 -0.00048 0.00000 -0.00126 -0.00126 2.09950 A4 1.90408 0.00100 0.00000 0.00264 0.00264 1.90672 A5 2.27638 -0.00050 0.00000 -0.00131 -0.00131 2.27507 A6 1.97099 -0.00080 0.00000 -0.00211 -0.00211 1.96889 A7 1.80022 -0.00140 0.00000 -0.00368 -0.00369 1.79653 A8 1.79883 0.00001 0.00000 0.00001 0.00001 1.79885 A9 1.89185 -0.00099 0.00000 -0.00259 -0.00259 1.88927 A10 1.92863 -0.00150 0.00000 -0.00395 -0.00394 1.92469 A11 1.93892 -0.00097 0.00000 -0.00255 -0.00255 1.93637 A12 1.90291 0.00123 0.00000 0.00323 0.00321 1.90612 A13 1.88405 0.00144 0.00000 0.00380 0.00379 1.88784 A14 1.91643 0.00087 0.00000 0.00230 0.00228 1.91872 A15 1.93914 0.00018 0.00000 0.00048 0.00048 1.93962 A16 1.97636 0.00018 0.00000 0.00047 0.00047 1.97683 A17 1.82677 0.00161 0.00000 0.00424 0.00424 1.83101 A18 1.92256 0.00006 0.00000 0.00015 0.00015 1.92271 A19 1.90298 -0.00068 0.00000 -0.00178 -0.00179 1.90119 A20 1.89203 -0.00138 0.00000 -0.00363 -0.00363 1.88840 A21 1.95671 -0.00002 0.00000 -0.00006 -0.00006 1.95665 A22 1.88416 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A23 1.87731 -0.00033 0.00000 -0.00086 -0.00086 1.87645 A24 1.90366 -0.00014 0.00000 -0.00036 -0.00036 1.90330 A25 1.93347 0.00074 0.00000 0.00196 0.00196 1.93543 A26 1.90737 -0.00028 0.00000 -0.00075 -0.00075 1.90662 A27 2.17031 -0.00171 0.00000 -0.00451 -0.00451 2.16580 A28 2.09624 0.00097 0.00000 0.00256 0.00256 2.09881 A29 2.01651 0.00074 0.00000 0.00195 0.00195 2.01846 A30 1.93852 -0.00062 0.00000 -0.00164 -0.00164 1.93688 A31 1.93808 -0.00044 0.00000 -0.00115 -0.00115 1.93693 A32 1.91048 0.00037 0.00000 0.00098 0.00098 1.91146 A33 1.91020 -0.00018 0.00000 -0.00046 -0.00047 1.90973 A34 1.88651 0.00044 0.00000 0.00117 0.00117 1.88768 A35 1.87835 0.00048 0.00000 0.00126 0.00126 1.87961 A36 1.97277 0.00051 0.00000 0.00135 0.00135 1.97411 A37 2.10230 0.00006 0.00000 0.00016 0.00016 2.10246 A38 2.20750 -0.00058 0.00000 -0.00154 -0.00154 2.20597 A39 2.08980 -0.00050 0.00000 -0.00133 -0.00133 2.08847 A40 2.02521 0.00083 0.00000 0.00219 0.00219 2.02740 A41 2.16816 -0.00033 0.00000 -0.00086 -0.00086 2.16730 A42 2.13955 -0.00024 0.00000 -0.00064 -0.00064 2.13891 A43 2.07233 -0.00106 0.00000 -0.00280 -0.00280 2.06953 A44 2.07122 0.00131 0.00000 0.00345 0.00345 2.07467 A45 1.99396 0.00023 0.00000 0.00062 0.00061 1.99457 A46 2.08310 -0.00006 0.00000 -0.00015 -0.00015 2.08294 A47 2.20612 -0.00017 0.00000 -0.00046 -0.00046 2.20566 A48 2.04524 -0.00017 0.00000 -0.00045 -0.00045 2.04479 A49 2.10677 0.00040 0.00000 0.00106 0.00106 2.10784 A50 2.13118 -0.00023 0.00000 -0.00062 -0.00062 2.13056 A51 2.06624 -0.00071 0.00000 -0.00186 -0.00186 2.06438 A52 2.11932 0.00008 0.00000 0.00021 0.00020 2.11953 A53 2.09749 0.00063 0.00000 0.00167 0.00167 2.09916 A54 1.92658 -0.00049 0.00000 -0.00130 -0.00130 1.92528 A55 2.13309 0.00188 0.00000 0.00495 0.00495 2.13803 A56 2.22352 -0.00139 0.00000 -0.00365 -0.00365 2.21987 A57 1.93164 -0.00053 0.00000 -0.00140 -0.00140 1.93024 A58 2.08787 0.00143 0.00000 0.00377 0.00377 2.09164 A59 2.26310 -0.00085 0.00000 -0.00225 -0.00225 2.26086 A60 2.06913 -0.00058 0.00000 -0.00154 -0.00154 2.06759 A61 2.08339 -0.00012 0.00000 -0.00032 -0.00032 2.08307 A62 2.13061 0.00071 0.00000 0.00187 0.00187 2.13248 A63 2.12056 0.00016 0.00000 0.00041 0.00041 2.12098 A64 2.09549 -0.00022 0.00000 -0.00058 -0.00058 2.09491 A65 2.06708 0.00007 0.00000 0.00017 0.00017 2.06725 A66 1.99451 0.00094 0.00000 0.00248 0.00247 1.99698 A67 2.12787 -0.00049 0.00000 -0.00129 -0.00129 2.12658 A68 2.16054 -0.00041 0.00000 -0.00109 -0.00109 2.15945 A69 2.11352 -0.00014 0.00000 -0.00037 -0.00037 2.11315 A70 2.10617 -0.00048 0.00000 -0.00127 -0.00127 2.10490 A71 2.06348 0.00062 0.00000 0.00164 0.00164 2.06512 A72 2.11160 0.00005 0.00000 0.00012 0.00012 2.11173 A73 2.07769 0.00017 0.00000 0.00045 0.00045 2.07814 A74 2.09385 -0.00022 0.00000 -0.00057 -0.00057 2.09328 A75 2.09222 -0.00002 0.00000 -0.00006 -0.00006 2.09217 A76 2.09348 0.00038 0.00000 0.00099 0.00099 2.09447 A77 2.09745 -0.00035 0.00000 -0.00093 -0.00093 2.09652 A78 2.09397 -0.00012 0.00000 -0.00031 -0.00031 2.09366 A79 2.09917 -0.00026 0.00000 -0.00069 -0.00069 2.09847 A80 2.09004 0.00038 0.00000 0.00100 0.00100 2.09105 A81 2.08793 0.00017 0.00000 0.00045 0.00045 2.08838 A82 2.09232 0.00005 0.00000 0.00014 0.00014 2.09246 A83 2.10293 -0.00022 0.00000 -0.00058 -0.00058 2.10234 A84 3.08410 0.00523 0.00000 0.01377 0.01377 3.09787 A85 3.04621 0.00653 0.00000 0.01721 0.01721 3.06341 D1 -0.02404 0.00170 0.00000 0.00448 0.00448 -0.01956 D2 3.08230 0.00134 0.00000 0.00354 0.00354 3.08584 D3 0.03000 -0.00172 0.00000 -0.00452 -0.00452 0.02548 D4 3.13881 -0.00042 0.00000 -0.00111 -0.00111 3.13771 D5 -2.75798 -0.00013 0.00000 -0.00034 -0.00034 -2.75833 D6 -0.67373 -0.00013 0.00000 -0.00034 -0.00034 -0.67407 D7 1.45792 -0.00072 0.00000 -0.00188 -0.00188 1.45604 D8 -3.10310 0.00036 0.00000 0.00095 0.00095 -3.10215 D9 -0.02201 0.00075 0.00000 0.00197 0.00197 -0.02004 D10 -0.98168 0.00041 0.00000 0.00107 0.00107 -0.98060 D11 1.11549 0.00022 0.00000 0.00058 0.00058 1.11608 D12 -3.11136 -0.00029 0.00000 -0.00075 -0.00075 -3.11211 D13 2.23505 -0.00013 0.00000 -0.00035 -0.00035 2.23470 D14 -1.95097 -0.00032 0.00000 -0.00084 -0.00084 -1.95180 D15 0.10537 -0.00083 0.00000 -0.00217 -0.00217 0.10319 D16 0.00527 0.00032 0.00000 0.00083 0.00083 0.00610 D17 -3.13649 -0.00025 0.00000 -0.00065 -0.00065 -3.13714 D18 3.07827 0.00077 0.00000 0.00202 0.00202 3.08028 D19 -0.06349 0.00020 0.00000 0.00054 0.00054 -0.06295 D20 0.01103 -0.00120 0.00000 -0.00316 -0.00316 0.00787 D21 -3.09277 -0.00083 0.00000 -0.00220 -0.00220 -3.09496 D22 0.01299 -0.00016 0.00000 -0.00041 -0.00041 0.01257 D23 -3.13192 0.00003 0.00000 0.00008 0.00008 -3.13184 D24 0.03234 -0.00160 0.00000 -0.00422 -0.00422 0.02813 D25 -3.13330 0.00009 0.00000 0.00023 0.00023 -3.13307 D26 0.01355 -0.00121 0.00000 -0.00320 -0.00319 0.01036 D27 -3.12787 -0.00062 0.00000 -0.00162 -0.00163 -3.12950 D28 -0.02945 0.00176 0.00000 0.00463 0.00464 -0.02481 D29 3.13671 0.00003 0.00000 0.00009 0.00009 3.13680 D30 -0.91556 -0.00032 0.00000 -0.00084 -0.00084 -0.91640 D31 1.25888 0.00004 0.00000 0.00010 0.00010 1.25898 D32 -2.96698 -0.00053 0.00000 -0.00140 -0.00140 -2.96838 D33 -3.01590 0.00136 0.00000 0.00358 0.00359 -3.01231 D34 -0.84146 0.00172 0.00000 0.00452 0.00452 -0.83693 D35 1.21586 0.00115 0.00000 0.00303 0.00303 1.21889 D36 1.18621 -0.00121 0.00000 -0.00319 -0.00320 1.18301 D37 -2.92254 -0.00086 0.00000 -0.00226 -0.00226 -2.92480 D38 -0.86522 -0.00142 0.00000 -0.00375 -0.00375 -0.86897 D39 1.14033 -0.00036 0.00000 -0.00095 -0.00095 1.13938 D40 -0.94544 -0.00025 0.00000 -0.00067 -0.00067 -0.94611 D41 -3.04555 -0.00028 0.00000 -0.00073 -0.00073 -3.04628 D42 -3.06529 -0.00171 0.00000 -0.00451 -0.00451 -3.06981 D43 1.13211 -0.00161 0.00000 -0.00423 -0.00423 1.12788 D44 -0.96799 -0.00163 0.00000 -0.00429 -0.00429 -0.97228 D45 -1.00447 0.00127 0.00000 0.00335 0.00336 -1.00112 D46 -3.09025 0.00138 0.00000 0.00364 0.00364 -3.08661 D47 1.09283 0.00136 0.00000 0.00357 0.00358 1.09640 D48 -3.10516 0.00047 0.00000 0.00125 0.00124 -3.10391 D49 0.05370 0.00027 0.00000 0.00071 0.00071 0.05441 D50 1.10604 0.00135 0.00000 0.00354 0.00355 1.10959 D51 -2.01829 0.00114 0.00000 0.00301 0.00301 -2.01527 D52 -0.96644 -0.00148 0.00000 -0.00389 -0.00389 -0.97033 D53 2.19242 -0.00168 0.00000 -0.00442 -0.00442 2.18800 D54 1.13126 -0.00087 0.00000 -0.00229 -0.00228 1.12897 D55 -0.99872 0.00009 0.00000 0.00024 0.00024 -0.99847 D56 -3.07014 -0.00047 0.00000 -0.00123 -0.00123 -3.07137 D57 -1.07325 -0.00128 0.00000 -0.00336 -0.00336 -1.07661 D58 3.07996 -0.00032 0.00000 -0.00083 -0.00083 3.07912 D59 1.00854 -0.00088 0.00000 -0.00231 -0.00231 1.00623 D60 3.13575 0.00078 0.00000 0.00206 0.00206 3.13781 D61 1.00577 0.00174 0.00000 0.00459 0.00459 1.01036 D62 -1.06565 0.00118 0.00000 0.00312 0.00312 -1.06253 D63 1.92924 0.00054 0.00000 0.00143 0.00143 1.93067 D64 -1.25271 0.00016 0.00000 0.00043 0.00043 -1.25228 D65 -2.17054 0.00096 0.00000 0.00254 0.00254 -2.16801 D66 0.93070 0.00058 0.00000 0.00153 0.00153 0.93223 D67 -0.08967 -0.00066 0.00000 -0.00174 -0.00174 -0.09142 D68 3.01157 -0.00104 0.00000 -0.00275 -0.00275 3.00882 D69 0.00780 0.00007 0.00000 0.00018 0.00018 0.00797 D70 -3.12717 -0.00019 0.00000 -0.00049 -0.00049 -3.12766 D71 3.13284 0.00026 0.00000 0.00070 0.00070 3.13353 D72 -0.00213 0.00001 0.00000 0.00003 0.00003 -0.00210 D73 3.13580 -0.00008 0.00000 -0.00020 -0.00020 3.13560 D74 0.00754 -0.00017 0.00000 -0.00044 -0.00044 0.00710 D75 0.01001 -0.00024 0.00000 -0.00063 -0.00063 0.00938 D76 -3.11825 -0.00033 0.00000 -0.00087 -0.00087 -3.11912 D77 -3.13876 -0.00009 0.00000 -0.00025 -0.00025 -3.13901 D78 0.00515 -0.00011 0.00000 -0.00029 -0.00029 0.00486 D79 -0.00357 0.00014 0.00000 0.00038 0.00038 -0.00319 D80 3.14034 0.00013 0.00000 0.00034 0.00034 3.14068 D81 -0.01185 0.00031 0.00000 0.00081 0.00081 -0.01105 D82 -3.13642 -0.00008 0.00000 -0.00022 -0.00022 -3.13664 D83 3.11642 0.00038 0.00000 0.00100 0.00100 3.11742 D84 -0.00815 -0.00001 0.00000 -0.00003 -0.00003 -0.00818 D85 -0.03106 0.00147 0.00000 0.00388 0.00388 -0.02718 D86 -3.13564 -0.00004 0.00000 -0.00011 -0.00011 -3.13575 D87 3.11412 0.00127 0.00000 0.00335 0.00334 3.11746 D88 0.00954 -0.00025 0.00000 -0.00065 -0.00064 0.00890 D89 -3.09388 -0.00027 0.00000 -0.00070 -0.00070 -3.09458 D90 0.03587 0.00006 0.00000 0.00015 0.00015 0.03602 D91 0.04396 -0.00005 0.00000 -0.00014 -0.00014 0.04382 D92 -3.10948 0.00027 0.00000 0.00071 0.00071 -3.10876 D93 3.13268 0.00028 0.00000 0.00074 0.00074 3.13342 D94 0.00180 -0.00008 0.00000 -0.00022 -0.00022 0.00158 D95 -0.01128 0.00030 0.00000 0.00079 0.00079 -0.01049 D96 3.14104 -0.00007 0.00000 -0.00018 -0.00018 3.14086 D97 -3.12521 -0.00050 0.00000 -0.00131 -0.00131 -3.12651 D98 0.00558 -0.00013 0.00000 -0.00034 -0.00034 0.00524 D99 -0.00042 -0.00012 0.00000 -0.00031 -0.00031 -0.00072 D100 3.13037 0.00025 0.00000 0.00066 0.00066 3.13103 D101 3.13779 0.00013 0.00000 0.00034 0.00034 3.13812 D102 0.00343 0.00002 0.00000 0.00004 0.00004 0.00348 D103 0.00785 -0.00019 0.00000 -0.00050 -0.00050 0.00735 D104 -3.12651 -0.00030 0.00000 -0.00079 -0.00079 -3.12730 D105 -3.13917 -0.00008 0.00000 -0.00021 -0.00021 -3.13938 D106 0.01285 -0.00032 0.00000 -0.00085 -0.00085 0.01200 D107 -0.00906 0.00023 0.00000 0.00061 0.00061 -0.00844 D108 -3.14023 -0.00001 0.00000 -0.00002 -0.00002 -3.14025 D109 -0.00448 0.00018 0.00000 0.00048 0.00048 -0.00400 D110 -3.13855 -0.00007 0.00000 -0.00019 -0.00019 -3.13874 D111 3.13005 0.00029 0.00000 0.00075 0.00075 3.13080 D112 -0.00402 0.00003 0.00000 0.00008 0.00008 -0.00393 D113 0.00690 -0.00027 0.00000 -0.00071 -0.00071 0.00618 D114 -3.13614 -0.00011 0.00000 -0.00029 -0.00029 -3.13643 D115 3.13797 -0.00003 0.00000 -0.00007 -0.00007 3.13790 D116 -0.00506 0.00014 0.00000 0.00036 0.00036 -0.00471 D117 0.00211 -0.00021 0.00000 -0.00056 -0.00056 0.00155 D118 -3.13608 -0.00039 0.00000 -0.00102 -0.00102 -3.13710 D119 3.13616 0.00004 0.00000 0.00012 0.00012 3.13627 D120 -0.00203 -0.00013 0.00000 -0.00034 -0.00034 -0.00237 D121 -0.00331 0.00026 0.00000 0.00068 0.00068 -0.00263 D122 3.13486 0.00043 0.00000 0.00114 0.00114 3.13600 D123 3.13972 0.00010 0.00000 0.00026 0.00026 3.13997 D124 -0.00530 0.00027 0.00000 0.00072 0.00072 -0.00458 Item Value Threshold Converged? Maximum Force 0.018988 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.060208 0.001800 NO RMS Displacement 0.007195 0.001200 NO Predicted change in Energy=-1.967493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746006 -1.668855 2.566619 2 9 0 -3.585875 -1.139768 1.744739 3 9 0 -7.041758 -1.267977 -1.423493 4 8 0 -0.919502 0.325291 -1.318903 5 7 0 -2.174773 2.084179 0.715037 6 7 0 1.556219 -0.994756 0.221103 7 7 0 -1.870695 2.807586 -0.395850 8 7 0 -3.415944 3.883578 0.840143 9 7 0 8.715422 0.913027 -1.566918 10 6 0 -1.582243 -0.175545 -0.178439 11 6 0 -0.890911 -1.535730 0.238714 12 6 0 -1.471466 0.835824 0.996399 13 6 0 -3.070736 -0.465514 -0.486387 14 6 0 -0.811692 -2.505705 -0.952505 15 6 0 0.477134 -1.346884 0.847737 16 6 0 -3.988804 -0.927439 0.456950 17 6 0 -3.570729 -0.286719 -1.781379 18 6 0 2.668233 -0.963243 1.043890 19 6 0 -5.317742 -1.202642 0.179579 20 6 0 -4.899561 -0.539811 -2.113215 21 6 0 -3.093866 2.747293 1.437772 22 6 0 2.418103 -1.322028 2.344744 23 6 0 -5.747481 -0.997660 -1.120222 24 6 0 3.971760 -0.568681 0.481383 25 6 0 -2.655684 3.865191 -0.284237 26 6 0 5.140987 -0.574592 1.261568 27 6 0 4.069113 -0.187383 -0.867140 28 6 0 6.362635 -0.205678 0.721985 29 6 0 5.286141 0.185106 -1.417846 30 6 0 6.444616 0.177387 -0.626887 31 6 0 7.704546 0.552412 -1.184848 32 1 0 -1.545833 -1.961647 0.998498 33 1 0 -0.420228 1.072687 1.164287 34 1 0 -1.894821 0.419976 1.907070 35 1 0 -0.166533 -2.109712 -1.735452 36 1 0 -1.803221 -2.701067 -1.363756 37 1 0 -0.396418 -3.459945 -0.619318 38 1 0 -1.086886 1.284369 -1.368571 39 1 0 -2.894352 0.049711 -2.555091 40 1 0 -5.982355 -1.560014 0.954670 41 1 0 -5.266105 -0.399671 -3.121912 42 1 0 -3.485535 2.365782 2.367909 43 1 0 3.093566 -1.377988 3.183347 44 1 0 -2.664114 4.648848 -1.026135 45 1 0 5.108365 -0.875094 2.301136 46 1 0 3.175649 -0.178018 -1.476323 47 1 0 7.252722 -0.219108 1.337978 48 1 0 5.346247 0.481445 -2.457655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440789 0.000000 3 F 8.759621 4.690124 0.000000 4 O 4.674165 4.317620 6.327042 0.000000 5 N 5.103388 3.666788 6.284728 2.967542 0.000000 6 N 2.571439 5.365036 8.758113 3.200521 4.862521 7 N 5.971755 4.806824 6.663794 2.813997 1.360091 8 N 7.150669 5.106974 6.693960 4.853361 2.189520 9 N 9.341512 12.903602 15.908051 9.656019 11.188175 10 C 3.896930 2.939877 5.705249 1.410929 2.501149 11 C 2.848923 3.112511 6.377111 2.427012 3.870262 12 C 3.695428 2.988930 6.427286 2.434324 1.460204 13 C 5.033527 2.387029 4.158260 2.438496 2.957551 14 C 3.938398 4.103291 6.369264 2.856643 5.070081 15 C 1.769325 4.165999 7.854837 3.072636 4.338481 16 C 5.236298 1.365956 3.601744 3.760798 3.525218 17 C 6.280890 3.627869 3.624775 2.759972 3.715097 18 C 2.551774 6.295730 10.023212 4.484970 5.731460 19 C 6.533327 2.335176 2.355067 4.891272 4.579101 20 C 7.419435 4.119409 2.365365 4.149723 4.723220 21 C 5.959972 3.930082 6.316255 4.265349 1.344171 22 C 1.722041 6.036635 10.182902 5.222602 5.945813 23 C 7.497244 3.591760 1.356539 5.009896 5.062623 24 C 3.995507 7.683752 11.198890 5.288162 6.698666 25 C 7.093979 5.480111 6.847259 4.076243 2.098053 26 C 4.713431 8.758481 12.494384 6.648169 7.803083 27 C 5.002849 8.144187 11.177149 5.035196 6.830035 28 C 6.090163 10.044471 13.616509 7.581337 8.839164 29 C 6.318699 9.511567 12.413243 6.208015 7.988799 30 C 6.788317 10.390873 13.586977 7.398040 8.929192 31 C 8.211505 11.786414 14.860157 8.628080 10.176287 32 H 2.792357 2.322527 6.045859 3.315528 4.104220 33 H 3.292823 3.905534 7.484649 2.640854 2.074457 34 H 3.431061 2.306256 6.358679 3.371515 2.066129 35 H 4.419830 4.974376 6.933582 2.582579 5.256105 36 H 4.797069 3.908740 5.431352 3.153065 5.230489 37 H 3.829273 4.598328 7.043577 3.884720 5.973305 38 H 5.250404 4.670555 6.479042 0.974840 2.482864 39 H 6.514414 4.514598 4.496420 2.346090 3.917983 40 H 6.919614 2.558111 2.619787 5.861398 5.275912 41 H 8.373511 5.201462 2.606055 4.761236 5.517973 42 H 5.850104 3.561923 6.342370 4.933630 2.128235 43 H 2.444585 6.836758 11.133727 6.267067 6.770122 44 H 8.028086 6.483476 7.370921 4.671459 3.138258 45 H 4.441927 8.716044 12.714272 7.133077 8.019794 46 H 4.946831 7.551053 10.275515 4.128967 6.208592 47 H 6.778545 10.885230 14.596507 8.610495 9.724754 48 H 7.143482 10.003561 12.553590 6.370302 8.318682 6 7 8 9 10 6 N 0.000000 7 N 5.155790 0.000000 8 N 6.993123 2.252384 0.000000 9 N 7.621736 10.817885 12.719598 0.000000 10 C 3.268132 3.004919 4.569076 10.447717 0.000000 11 C 2.506274 4.497448 6.008861 10.076625 1.581790 12 C 3.622014 2.446545 3.618593 10.504726 1.554151 13 C 4.710557 3.487331 4.559984 11.915597 1.547425 14 C 3.044228 5.446321 7.128721 10.140569 2.573436 15 C 1.296567 4.931372 6.520265 8.877339 2.581881 16 C 5.550444 4.377678 4.860134 12.995411 2.600115 17 C 5.549490 3.792694 4.928257 12.346453 2.556531 18 C 1.383672 6.074033 7.781415 6.848737 4.492339 19 C 6.877229 5.319321 5.470175 14.298812 3.890637 20 C 6.879906 4.829952 5.521759 13.703173 3.857544 21 C 6.091510 2.204983 1.323647 12.322823 3.666077 22 C 2.315124 6.554262 7.962303 7.742920 4.866584 23 C 7.425846 5.480336 5.753745 14.595405 4.348797 24 C 2.466602 6.804630 8.633047 5.375252 5.606859 25 C 6.450936 1.321815 1.357411 11.817893 4.182226 26 C 3.756284 7.959262 9.657845 4.794782 6.887285 27 C 2.854954 6.668828 8.689857 4.825845 5.693178 28 C 4.896444 8.838384 10.599839 3.467879 7.995797 29 C 4.241527 7.690396 9.721292 3.508854 6.988627 30 C 5.097983 8.724433 10.635727 2.565421 8.047120 31 C 6.494025 9.868818 11.783996 1.139251 9.369484 32 H 3.340949 4.979490 6.139141 10.960770 2.139314 33 H 3.011687 2.747318 4.120740 9.536513 2.170547 34 H 4.093119 3.317333 3.930483 11.175373 2.191278 35 H 2.835331 5.373873 7.287790 9.383735 2.858238 36 H 4.087678 5.593447 7.128507 11.124064 2.798583 37 H 3.255189 6.442467 8.073098 10.151180 3.519636 38 H 3.835033 1.969958 4.130233 9.811345 1.947599 39 H 5.348434 3.649119 5.147641 11.683692 2.724122 40 H 7.595244 6.148624 6.019326 15.116183 4.749913 41 H 7.620628 5.408023 6.121045 14.128846 4.720710 42 H 6.428162 3.231293 2.154673 12.901811 4.069982 43 H 3.359343 7.414416 8.691859 7.708375 5.883083 44 H 7.156611 2.101671 2.152645 11.989272 5.016354 45 H 4.118082 8.339253 9.871338 5.583018 7.169512 46 H 2.484124 5.962118 8.081565 5.646917 4.931739 47 H 5.856551 9.767485 11.441168 3.443783 8.964264 48 H 4.870239 7.857877 9.961224 3.511555 7.323280 11 12 13 14 15 11 C 0.000000 12 C 2.556443 0.000000 13 C 2.534319 2.539646 0.000000 14 C 1.538223 3.924200 3.079436 0.000000 15 C 1.509344 2.929737 3.891540 2.498962 0.000000 16 C 3.164582 3.120431 1.395029 3.817266 4.502583 17 C 3.580814 3.658286 1.399630 3.636373 4.941801 18 C 3.693719 4.513980 5.960307 4.298216 2.233063 19 C 4.439739 4.429038 2.456808 4.825357 5.835053 20 C 4.753178 4.828448 2.448814 4.682163 6.190917 21 C 4.963369 2.545722 3.745003 6.206104 5.464656 22 C 3.928180 4.647914 6.235084 4.764925 2.451327 23 C 5.071735 5.111365 2.801765 5.163752 6.537634 24 C 4.963833 5.645050 7.109428 5.356259 3.598919 25 C 5.705949 3.495635 4.355243 6.665974 6.185600 26 C 6.193046 6.766397 8.396407 6.638201 4.745441 27 C 5.257641 5.934454 7.155402 5.404088 4.145787 28 C 7.390299 7.907792 9.513999 7.717838 5.996439 29 C 6.622798 7.205365 8.433761 6.681361 5.532306 30 C 7.582479 8.107586 9.538081 7.743321 6.333147 31 C 8.959283 9.435961 10.845770 9.051651 7.744301 32 H 1.089770 2.798460 2.601658 2.154385 2.119684 33 H 2.807502 1.090593 3.480802 4.175996 2.599959 34 H 2.759716 1.086959 2.809894 4.232014 3.141680 35 H 2.179796 4.223984 3.563418 1.089058 2.769310 36 H 2.181337 4.264973 2.715524 1.091065 3.453192 37 H 2.164104 4.713800 4.016997 1.092722 2.716684 38 H 3.251881 2.437658 2.788548 3.822761 3.779110 39 H 3.785861 3.905849 2.139183 3.665502 4.989653 40 H 5.141593 5.107827 3.428133 5.591726 6.463889 41 H 5.632651 5.734650 3.430739 5.383632 7.045575 42 H 5.146585 2.877200 4.041695 6.473482 5.638933 43 H 4.956995 5.524783 7.231747 5.798970 3.507385 44 H 6.556913 4.477969 5.158815 7.390840 7.023364 45 H 6.378192 6.922699 8.650765 6.949255 4.876807 46 H 4.617537 5.360776 6.330873 4.646655 3.748264 47 H 8.322297 8.794374 10.486315 8.689627 6.886276 48 H 7.088127 7.650967 8.696449 7.007764 6.162520 16 17 18 19 20 16 C 0.000000 17 C 2.365465 0.000000 18 C 6.682958 6.882186 0.000000 19 C 1.385189 2.781425 8.036178 0.000000 20 C 2.754176 1.392827 8.210854 2.423040 0.000000 21 C 3.907247 4.449220 6.864766 4.704324 5.164794 22 C 6.690883 7.345941 1.372411 8.034021 8.604270 23 C 2.363334 2.383446 8.689581 1.384259 1.383702 24 C 7.968681 7.879640 1.473524 9.315999 9.243003 25 C 5.029500 4.507449 7.309022 5.743223 5.271071 26 C 9.171968 9.232356 2.512558 10.533289 10.592591 27 C 8.199446 7.694991 2.493282 9.499443 9.061678 28 C 10.379955 10.244272 3.784988 11.735389 11.618393 29 C 9.527708 8.876876 3.772571 10.812953 10.235115 30 C 10.547587 10.092342 4.284110 11.870465 11.463590 31 C 11.900415 11.322182 5.712174 13.210673 12.685359 32 H 2.707575 3.825350 4.330961 3.933703 4.790811 33 H 4.151573 4.522233 3.701095 5.489300 5.779844 34 H 2.881517 4.112510 4.845600 4.163353 5.110024 35 H 4.562252 3.861860 4.132194 5.570016 5.000885 36 H 3.352237 3.021187 5.367560 4.120561 3.849680 37 H 4.525171 4.636378 4.288574 5.472942 5.571105 38 H 4.079920 2.967861 4.997264 5.146079 4.291692 39 H 3.350378 1.081342 6.702320 3.862593 2.136271 40 H 2.149912 3.863054 8.671607 1.081754 3.409572 41 H 3.836442 2.164275 8.979156 3.398127 1.082341 42 H 3.840619 4.925404 7.120696 4.569401 5.524710 43 H 7.602381 8.381658 2.220404 8.933279 9.625289 44 H 5.920247 5.074659 8.013396 6.537234 5.753360 45 H 9.282361 9.609359 2.746394 10.644811 10.943376 46 H 7.458456 6.754146 2.688033 8.713757 8.108363 47 H 11.298223 11.264193 4.653790 12.661982 12.636912 48 H 9.880437 8.975515 4.638933 11.113587 10.302338 21 22 23 24 25 21 C 0.000000 22 C 6.911133 0.000000 23 C 5.254492 8.876258 0.000000 24 C 7.863423 2.540373 9.859655 0.000000 25 C 2.099289 7.717648 5.822835 8.010518 0.000000 26 C 8.881372 3.024241 11.153952 1.405638 9.104354 27 C 8.076707 3.785426 9.853229 1.404770 7.873120 28 C 9.932663 4.408959 12.275010 2.430215 9.945579 29 C 9.216500 4.965297 11.100826 2.429581 8.826137 30 C 10.092069 5.224140 12.258521 2.810676 9.825109 31 C 11.327018 6.627068 13.541194 4.238734 10.914210 32 H 4.976291 4.234888 4.803342 5.714157 6.068708 33 H 3.166613 3.896698 6.155075 4.738143 3.859219 34 H 2.659765 4.671985 5.100704 6.117744 4.153342 35 H 6.498393 4.893749 5.723823 4.941113 6.633352 36 H 6.260906 5.785697 4.303265 6.426664 6.708785 37 H 7.073729 4.612795 5.911652 5.352749 7.672952 38 H 3.747489 5.732971 5.195236 5.696141 3.208980 39 H 4.822832 7.356101 3.360979 7.532999 4.446530 40 H 5.208613 8.518018 2.162541 10.014546 6.483400 41 H 5.950859 9.475342 2.143846 9.917179 5.749412 42 H 1.078939 6.960849 5.347542 8.232940 3.157650 43 H 7.638670 1.078256 9.840196 2.954117 8.518740 44 H 3.141884 8.534818 6.434211 8.574966 1.079167 45 H 9.007978 2.727483 11.382886 2.167317 9.457003 46 H 7.507077 4.059948 8.967769 2.149191 7.195350 47 H 10.763892 5.059995 13.253458 3.408910 10.839261 48 H 9.567858 5.906740 11.271525 3.410267 8.955690 26 27 28 29 30 26 C 0.000000 27 C 2.414589 0.000000 28 C 1.385522 2.790322 0.000000 29 C 2.788811 1.386789 2.427020 0.000000 30 C 2.414784 2.415325 1.404605 1.402761 0.000000 31 C 3.718457 3.723521 2.451823 2.457210 1.428072 32 H 6.834229 6.177073 8.105785 7.557985 8.429983 33 H 5.800871 5.086123 6.916435 6.325967 7.150940 34 H 7.135015 6.605576 8.365491 7.916846 8.719289 35 H 6.285578 4.731808 7.231485 5.924417 7.082868 36 H 7.722451 6.406991 8.789681 7.654540 8.766715 37 H 6.521185 5.541845 7.620639 6.798200 7.747902 38 H 7.011403 5.385333 7.879469 6.467325 7.648466 39 H 8.917585 7.169047 9.823251 8.260274 9.536802 40 H 11.171123 10.307042 12.421238 11.647029 12.647114 41 H 11.293939 9.606006 12.249113 10.704938 11.987457 42 H 9.180778 8.605632 10.310573 9.799469 10.600272 43 H 2.920721 4.333090 4.256692 5.331193 5.307222 44 H 9.666308 8.291608 10.397334 9.126061 10.154916 45 H 1.082621 3.404550 2.124860 3.871234 3.386237 46 H 3.393504 1.081420 3.871718 2.142302 3.396174 47 H 2.142809 3.872843 1.082535 3.409603 2.161235 48 H 3.871687 2.146658 3.408122 1.082881 2.156520 31 32 33 34 35 31 C 0.000000 32 H 9.831429 0.000000 33 H 8.473552 3.240625 0.000000 34 H 10.085898 2.572824 1.775438 0.000000 35 H 8.327301 3.065758 4.312830 4.759650 0.000000 36 H 10.050610 2.488621 4.748146 4.521903 1.779497 37 H 9.057839 2.486641 4.870992 4.866378 1.766843 38 H 8.823763 4.043546 2.627663 3.482780 3.535737 39 H 10.698921 4.300239 4.582744 4.587705 3.574341 40 H 14.013249 4.454880 6.157297 4.640621 6.431385 41 H 13.149010 5.766972 6.634897 6.109667 5.554471 42 H 11.879744 4.936028 3.537924 2.555172 6.919782 43 H 6.638426 5.161225 4.735943 5.453949 5.946279 44 H 11.149668 7.003452 4.756249 5.203736 7.240109 45 H 4.574933 6.867009 5.970897 7.132819 6.755950 46 H 4.596672 5.621251 4.633294 6.124917 3.868949 47 H 2.676572 8.975871 7.782870 9.187482 8.250193 48 H 2.680793 8.087920 6.835222 8.455038 6.134037 36 37 38 39 40 36 H 0.000000 37 H 1.763287 0.000000 38 H 4.049303 4.852488 0.000000 39 H 3.190082 4.722772 2.489808 0.000000 40 H 4.913477 6.106543 6.119933 4.944229 0.000000 41 H 4.514322 6.272329 4.834880 2.479605 4.298596 42 H 6.513713 7.239148 4.569929 5.472623 4.862430 43 H 6.812136 5.565500 6.729359 8.415649 9.347324 44 H 7.407860 8.429738 3.731573 4.852090 7.313295 45 H 8.033407 6.746342 7.517391 9.406470 11.193129 46 H 5.582795 4.925968 4.507704 6.169321 9.575420 47 H 9.770854 8.534833 8.895780 10.871585 13.308351 48 H 7.901891 7.203627 6.573887 8.252476 12.006196 41 42 43 44 45 41 H 0.000000 42 H 6.399710 0.000000 43 H 10.516534 7.613496 0.000000 44 H 6.053939 4.172128 9.337739 0.000000 45 H 11.716019 9.184925 2.256239 10.099312 0.000000 46 H 8.603505 8.100643 4.812399 7.589740 4.300058 47 H 13.290758 11.092907 4.695420 11.297330 2.440545 48 H 10.669565 10.239002 6.352398 9.142340 4.954077 46 47 48 46 H 0.000000 47 H 4.954240 0.000000 48 H 2.471720 4.304910 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2681336 0.0615271 0.0587353 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 3072.1546222116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.20D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000444 -0.001048 -0.000453 Rot= 1.000000 -0.000167 -0.000038 0.000034 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 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2725 1964. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3715 2036. Error on total polarization charges = 0.02173 SCF Done: E(RB3LYP) = -1795.82305585 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 0.000153362 -0.002231008 -0.003066616 2 9 0.000102759 0.000235445 -0.000072177 3 9 -0.000307275 0.000403860 0.000143339 4 8 0.000905052 0.000856454 -0.000127023 5 7 0.002991142 -0.000325645 0.000791035 6 7 0.000102461 -0.000954443 -0.000757818 7 7 -0.000822907 -0.001699770 -0.001200540 8 7 -0.003302274 0.000938915 -0.001381270 9 7 0.038355661 0.011052530 -0.016983311 10 6 -0.003879789 -0.005749355 0.007784547 11 6 -0.001424270 0.006350382 -0.005613261 12 6 0.000548325 0.000885822 -0.002881510 13 6 0.000753386 0.001327947 -0.003966833 14 6 0.000918489 -0.002987828 0.001676675 15 6 0.000362752 -0.000046594 0.004104335 16 6 0.000238628 -0.000240628 0.000768886 17 6 -0.000844443 0.000342669 -0.000680475 18 6 -0.000586479 -0.000554103 0.000032891 19 6 -0.000188338 0.000345836 0.000344769 20 6 -0.000253934 -0.000905067 -0.000202921 21 6 0.000717621 -0.002567921 0.001613679 22 6 -0.000930929 0.002393010 0.001715601 23 6 0.000574549 -0.000384980 0.000040227 24 6 0.000505893 -0.001587700 -0.000338408 25 6 0.001562405 0.003535856 0.000200698 26 6 0.000184696 0.000320230 0.000211523 27 6 -0.000703127 0.001174233 0.000685239 28 6 -0.000183931 -0.000515766 -0.000597578 29 6 0.001019533 -0.000260734 -0.000068150 30 6 -0.001063684 -0.002474839 -0.001339761 31 6 -0.037472575 -0.008212494 0.018599895 32 1 0.002406368 -0.002071297 0.001118879 33 1 0.000035807 -0.000351025 0.000156666 34 1 0.000253890 0.000640401 0.000465219 35 1 -0.000656094 0.000577016 -0.000248326 36 1 0.000015428 0.000866282 -0.000483865 37 1 0.000052060 0.000123381 0.000025500 38 1 -0.000437861 -0.000010342 -0.000337749 39 1 0.000514519 0.000455785 0.000649015 40 1 -0.000204322 -0.000121592 -0.000228108 41 1 0.000124615 0.000163797 0.000007929 42 1 -0.000345205 0.000941729 0.000302687 43 1 0.000586120 0.000249699 -0.000503874 44 1 -0.000087579 0.000142125 -0.000023201 45 1 -0.000472867 0.000217822 0.000053089 46 1 0.000080415 -0.000204136 -0.000129535 47 1 0.000261011 0.000093642 -0.000168646 48 1 -0.000159065 -0.000177604 -0.000091368 ------------------------------------------------------------------- Cartesian Forces: Max 0.038355661 RMS 0.005308259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043227447 RMS 0.002783504 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 -- 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 18 19 17 21 27 28 29 30 31 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 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)= 0.00367996 RMS(Int)= 0.00001003 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34354 -0.00193 0.00000 -0.00224 -0.00224 3.34130 R2 3.25419 -0.00010 0.00000 -0.00011 -0.00011 3.25407 R3 2.58128 -0.00007 0.00000 -0.00009 -0.00009 2.58120 R4 2.56349 0.00018 0.00000 0.00021 0.00021 2.56370 R5 2.66627 0.00090 0.00000 0.00104 0.00104 2.66731 R6 1.84218 0.00008 0.00000 0.00009 0.00009 1.84228 R7 2.57020 0.00116 0.00000 0.00135 0.00135 2.57155 R8 2.75938 0.00043 0.00000 0.00050 0.00050 2.75988 R9 2.54012 0.00143 0.00000 0.00165 0.00165 2.54177 R10 2.45016 -0.00011 0.00000 -0.00013 -0.00013 2.45003 R11 2.61476 -0.00016 0.00000 -0.00019 -0.00019 2.61458 R12 2.49787 0.00215 0.00000 0.00249 0.00249 2.50036 R13 2.50133 0.00275 0.00000 0.00318 0.00318 2.50451 R14 2.56513 0.00083 0.00000 0.00096 0.00096 2.56609 R15 2.15287 0.04323 0.00000 0.05000 0.05000 2.20287 R16 2.98915 -0.00095 0.00000 -0.00110 -0.00110 2.98805 R17 2.93692 0.00001 0.00000 0.00001 0.00001 2.93693 R18 2.92421 -0.00016 0.00000 -0.00018 -0.00018 2.92403 R19 2.90682 0.00016 0.00000 0.00018 0.00018 2.90700 R20 2.85225 0.00037 0.00000 0.00043 0.00043 2.85268 R21 2.05937 0.00014 0.00000 0.00017 0.00017 2.05953 R22 2.06092 -0.00002 0.00000 -0.00002 -0.00002 2.06090 R23 2.05406 0.00004 0.00000 0.00005 0.00005 2.05411 R24 2.63622 0.00031 0.00000 0.00036 0.00036 2.63658 R25 2.64492 0.00002 0.00000 0.00002 0.00002 2.64494 R26 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R27 2.06181 0.00001 0.00000 0.00001 0.00001 2.06183 R28 2.06495 -0.00008 0.00000 -0.00009 -0.00009 2.06485 R29 2.61763 0.00020 0.00000 0.00023 0.00023 2.61786 R30 2.63206 0.00010 0.00000 0.00012 0.00012 2.63218 R31 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R32 2.59348 -0.00005 0.00000 -0.00005 -0.00005 2.59343 R33 2.78456 0.00022 0.00000 0.00025 0.00025 2.78481 R34 2.61587 0.00011 0.00000 0.00012 0.00012 2.61599 R35 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R36 2.61482 0.00017 0.00000 0.00019 0.00019 2.61501 R37 2.04533 -0.00003 0.00000 -0.00003 -0.00003 2.04530 R38 2.03890 0.00005 0.00000 0.00006 0.00006 2.03896 R39 2.03761 -0.00004 0.00000 -0.00004 -0.00004 2.03757 R40 2.65627 -0.00009 0.00000 -0.00011 -0.00011 2.65616 R41 2.65463 -0.00012 0.00000 -0.00014 -0.00014 2.65449 R42 2.03933 0.00012 0.00000 0.00014 0.00014 2.03947 R43 2.61826 0.00033 0.00000 0.00039 0.00039 2.61864 R44 2.04586 0.00001 0.00000 0.00001 0.00001 2.04586 R45 2.62065 0.00045 0.00000 0.00052 0.00052 2.62117 R46 2.04359 0.00000 0.00000 0.00001 0.00001 2.04359 R47 2.65432 -0.00029 0.00000 -0.00033 -0.00033 2.65398 R48 2.04569 0.00006 0.00000 0.00007 0.00007 2.04577 R49 2.65083 -0.00036 0.00000 -0.00041 -0.00041 2.65042 R50 2.04635 0.00003 0.00000 0.00003 0.00003 2.04638 R51 2.69866 0.00094 0.00000 0.00109 0.00109 2.69975 A1 1.55653 0.00032 0.00000 0.00037 0.00037 1.55690 A2 1.88574 0.00008 0.00000 0.00009 0.00009 1.88582 A3 2.09950 0.00079 0.00000 0.00092 0.00092 2.10042 A4 1.90672 -0.00066 0.00000 -0.00076 -0.00076 1.90596 A5 2.27507 -0.00011 0.00000 -0.00013 -0.00013 2.27494 A6 1.96889 -0.00043 0.00000 -0.00050 -0.00050 1.96838 A7 1.79653 0.00097 0.00000 0.00112 0.00112 1.79765 A8 1.79885 0.00006 0.00000 0.00007 0.00007 1.79891 A9 1.88927 -0.00091 0.00000 -0.00106 -0.00106 1.88821 A10 1.92469 -0.00115 0.00000 -0.00133 -0.00133 1.92336 A11 1.93637 -0.00084 0.00000 -0.00098 -0.00098 1.93540 A12 1.90612 0.00095 0.00000 0.00110 0.00110 1.90722 A13 1.88784 0.00124 0.00000 0.00143 0.00143 1.88927 A14 1.91872 0.00077 0.00000 0.00089 0.00089 1.91960 A15 1.93962 0.00028 0.00000 0.00032 0.00032 1.93994 A16 1.97683 0.00020 0.00000 0.00023 0.00023 1.97706 A17 1.83101 0.00132 0.00000 0.00153 0.00153 1.83254 A18 1.92271 -0.00004 0.00000 -0.00004 -0.00004 1.92267 A19 1.90119 -0.00059 0.00000 -0.00068 -0.00068 1.90051 A20 1.88840 -0.00121 0.00000 -0.00140 -0.00140 1.88700 A21 1.95665 0.00060 0.00000 0.00070 0.00070 1.95735 A22 1.88415 -0.00009 0.00000 -0.00010 -0.00010 1.88405 A23 1.87645 -0.00046 0.00000 -0.00053 -0.00054 1.87591 A24 1.90330 -0.00029 0.00000 -0.00033 -0.00033 1.90297 A25 1.93543 0.00039 0.00000 0.00045 0.00045 1.93588 A26 1.90662 -0.00018 0.00000 -0.00021 -0.00021 1.90641 A27 2.16580 -0.00085 0.00000 -0.00099 -0.00099 2.16481 A28 2.09881 0.00051 0.00000 0.00059 0.00059 2.09940 A29 2.01846 0.00035 0.00000 0.00040 0.00040 2.01887 A30 1.93688 -0.00041 0.00000 -0.00047 -0.00047 1.93641 A31 1.93693 -0.00032 0.00000 -0.00037 -0.00037 1.93655 A32 1.91146 0.00025 0.00000 0.00029 0.00029 1.91175 A33 1.90973 -0.00026 0.00000 -0.00030 -0.00030 1.90943 A34 1.88768 0.00037 0.00000 0.00042 0.00042 1.88810 A35 1.87961 0.00042 0.00000 0.00049 0.00049 1.88010 A36 1.97411 0.00046 0.00000 0.00053 0.00053 1.97464 A37 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10245 A38 2.20597 -0.00046 0.00000 -0.00054 -0.00054 2.20543 A39 2.08847 -0.00009 0.00000 -0.00011 -0.00011 2.08836 A40 2.02740 0.00038 0.00000 0.00043 0.00043 2.02783 A41 2.16730 -0.00028 0.00000 -0.00032 -0.00032 2.16698 A42 2.13891 -0.00011 0.00000 -0.00013 -0.00013 2.13878 A43 2.06953 -0.00079 0.00000 -0.00092 -0.00092 2.06862 A44 2.07467 0.00090 0.00000 0.00104 0.00104 2.07572 A45 1.99457 0.00022 0.00000 0.00026 0.00026 1.99483 A46 2.08294 -0.00005 0.00000 -0.00006 -0.00006 2.08288 A47 2.20566 -0.00017 0.00000 -0.00020 -0.00020 2.20547 A48 2.04479 -0.00011 0.00000 -0.00013 -0.00013 2.04466 A49 2.10784 0.00037 0.00000 0.00043 0.00043 2.10826 A50 2.13056 -0.00026 0.00000 -0.00030 -0.00030 2.13026 A51 2.06438 -0.00018 0.00000 -0.00020 -0.00020 2.06418 A52 2.11953 -0.00007 0.00000 -0.00008 -0.00008 2.11945 A53 2.09916 0.00025 0.00000 0.00029 0.00029 2.09946 A54 1.92528 0.00024 0.00000 0.00028 0.00028 1.92556 A55 2.13803 0.00089 0.00000 0.00103 0.00103 2.13906 A56 2.21987 -0.00113 0.00000 -0.00131 -0.00131 2.21856 A57 1.93024 -0.00051 0.00000 -0.00059 -0.00059 1.92965 A58 2.09164 0.00109 0.00000 0.00126 0.00126 2.09290 A59 2.26086 -0.00055 0.00000 -0.00063 -0.00063 2.26022 A60 2.06759 -0.00026 0.00000 -0.00031 -0.00031 2.06729 A61 2.08307 -0.00007 0.00000 -0.00008 -0.00008 2.08300 A62 2.13248 0.00033 0.00000 0.00039 0.00039 2.13286 A63 2.12098 0.00011 0.00000 0.00013 0.00013 2.12111 A64 2.09491 -0.00003 0.00000 -0.00003 -0.00003 2.09488 A65 2.06725 -0.00008 0.00000 -0.00010 -0.00010 2.06715 A66 1.99698 -0.00057 0.00000 -0.00066 -0.00066 1.99632 A67 2.12658 0.00042 0.00000 0.00048 0.00048 2.12706 A68 2.15945 0.00018 0.00000 0.00021 0.00021 2.15965 A69 2.11315 -0.00008 0.00000 -0.00009 -0.00009 2.11306 A70 2.10490 -0.00040 0.00000 -0.00046 -0.00046 2.10444 A71 2.06512 0.00048 0.00000 0.00055 0.00055 2.06567 A72 2.11173 0.00003 0.00000 0.00003 0.00003 2.11176 A73 2.07814 0.00007 0.00000 0.00008 0.00008 2.07822 A74 2.09328 -0.00010 0.00000 -0.00011 -0.00011 2.09317 A75 2.09217 0.00017 0.00000 0.00020 0.00020 2.09237 A76 2.09447 0.00020 0.00000 0.00023 0.00023 2.09470 A77 2.09652 -0.00037 0.00000 -0.00043 -0.00043 2.09610 A78 2.09366 0.00004 0.00000 0.00004 0.00004 2.09371 A79 2.09847 -0.00022 0.00000 -0.00025 -0.00025 2.09822 A80 2.09105 0.00018 0.00000 0.00021 0.00021 2.09125 A81 2.08838 -0.00007 0.00000 -0.00008 -0.00008 2.08830 A82 2.09246 0.00022 0.00000 0.00026 0.00026 2.09271 A83 2.10234 -0.00015 0.00000 -0.00017 -0.00017 2.10217 A84 3.09787 0.00411 0.00000 0.00475 0.00475 3.10262 A85 3.06341 0.00550 0.00000 0.00636 0.00636 3.06978 D1 -0.01956 0.00148 0.00000 0.00171 0.00171 -0.01785 D2 3.08584 0.00118 0.00000 0.00136 0.00136 3.08720 D3 0.02548 -0.00150 0.00000 -0.00174 -0.00174 0.02374 D4 3.13771 -0.00035 0.00000 -0.00040 -0.00040 3.13730 D5 -2.75833 -0.00014 0.00000 -0.00017 -0.00017 -2.75849 D6 -0.67407 -0.00022 0.00000 -0.00025 -0.00025 -0.67432 D7 1.45604 -0.00060 0.00000 -0.00069 -0.00069 1.45534 D8 -3.10215 0.00028 0.00000 0.00032 0.00032 -3.10183 D9 -0.02004 0.00064 0.00000 0.00074 0.00074 -0.01931 D10 -0.98060 0.00022 0.00000 0.00026 0.00026 -0.98035 D11 1.11608 0.00017 0.00000 0.00020 0.00020 1.11628 D12 -3.11211 -0.00033 0.00000 -0.00038 -0.00038 -3.11250 D13 2.23470 -0.00021 0.00000 -0.00024 -0.00024 2.23446 D14 -1.95180 -0.00026 0.00000 -0.00030 -0.00030 -1.95210 D15 0.10319 -0.00076 0.00000 -0.00088 -0.00088 0.10231 D16 0.00610 0.00023 0.00000 0.00026 0.00026 0.00636 D17 -3.13714 -0.00020 0.00000 -0.00023 -0.00023 -3.13737 D18 3.08028 0.00067 0.00000 0.00077 0.00077 3.08106 D19 -0.06295 0.00024 0.00000 0.00028 0.00028 -0.06267 D20 0.00787 -0.00104 0.00000 -0.00120 -0.00120 0.00667 D21 -3.09496 -0.00072 0.00000 -0.00084 -0.00084 -3.09580 D22 0.01257 -0.00015 0.00000 -0.00017 -0.00017 0.01240 D23 -3.13184 0.00001 0.00000 0.00001 0.00001 -3.13183 D24 0.02813 -0.00131 0.00000 -0.00152 -0.00152 0.02660 D25 -3.13307 0.00007 0.00000 0.00008 0.00008 -3.13299 D26 0.01036 -0.00096 0.00000 -0.00111 -0.00111 0.00924 D27 -3.12950 -0.00051 0.00000 -0.00059 -0.00059 -3.13009 D28 -0.02481 0.00147 0.00000 0.00171 0.00171 -0.02310 D29 3.13680 0.00006 0.00000 0.00007 0.00007 3.13687 D30 -0.91640 -0.00022 0.00000 -0.00026 -0.00026 -0.91666 D31 1.25898 0.00010 0.00000 0.00012 0.00012 1.25910 D32 -2.96838 -0.00043 0.00000 -0.00049 -0.00049 -2.96887 D33 -3.01231 0.00116 0.00000 0.00134 0.00134 -3.01097 D34 -0.83693 0.00148 0.00000 0.00171 0.00171 -0.83522 D35 1.21889 0.00095 0.00000 0.00110 0.00110 1.21999 D36 1.18301 -0.00105 0.00000 -0.00121 -0.00121 1.18180 D37 -2.92480 -0.00072 0.00000 -0.00084 -0.00084 -2.92563 D38 -0.86897 -0.00125 0.00000 -0.00145 -0.00145 -0.87042 D39 1.13938 -0.00018 0.00000 -0.00021 -0.00021 1.13917 D40 -0.94611 -0.00026 0.00000 -0.00030 -0.00030 -0.94641 D41 -3.04628 -0.00009 0.00000 -0.00010 -0.00010 -3.04638 D42 -3.06981 -0.00140 0.00000 -0.00162 -0.00163 -3.07143 D43 1.12788 -0.00148 0.00000 -0.00171 -0.00172 1.12617 D44 -0.97228 -0.00131 0.00000 -0.00152 -0.00152 -0.97380 D45 -1.00112 0.00113 0.00000 0.00131 0.00131 -0.99981 D46 -3.08661 0.00106 0.00000 0.00122 0.00122 -3.08539 D47 1.09640 0.00122 0.00000 0.00141 0.00142 1.09782 D48 -3.10391 0.00030 0.00000 0.00034 0.00034 -3.10357 D49 0.05441 0.00012 0.00000 0.00014 0.00014 0.05455 D50 1.10959 0.00114 0.00000 0.00132 0.00132 1.11090 D51 -2.01527 0.00096 0.00000 0.00111 0.00112 -2.01416 D52 -0.97033 -0.00120 0.00000 -0.00139 -0.00139 -0.97172 D53 2.18800 -0.00138 0.00000 -0.00159 -0.00159 2.18641 D54 1.12897 -0.00072 0.00000 -0.00083 -0.00083 1.12814 D55 -0.99847 0.00012 0.00000 0.00014 0.00014 -0.99834 D56 -3.07137 -0.00036 0.00000 -0.00042 -0.00042 -3.07179 D57 -1.07661 -0.00116 0.00000 -0.00134 -0.00134 -1.07795 D58 3.07912 -0.00032 0.00000 -0.00037 -0.00037 3.07875 D59 1.00623 -0.00080 0.00000 -0.00093 -0.00093 1.00530 D60 3.13781 0.00069 0.00000 0.00080 0.00080 3.13861 D61 1.01036 0.00153 0.00000 0.00177 0.00177 1.01213 D62 -1.06253 0.00105 0.00000 0.00121 0.00121 -1.06132 D63 1.93067 0.00039 0.00000 0.00045 0.00045 1.93112 D64 -1.25228 0.00007 0.00000 0.00008 0.00008 -1.25221 D65 -2.16801 0.00088 0.00000 0.00102 0.00102 -2.16699 D66 0.93223 0.00055 0.00000 0.00064 0.00064 0.93287 D67 -0.09142 -0.00058 0.00000 -0.00067 -0.00067 -0.09209 D68 3.00882 -0.00091 0.00000 -0.00105 -0.00105 3.00777 D69 0.00797 0.00004 0.00000 0.00005 0.00005 0.00802 D70 -3.12766 -0.00017 0.00000 -0.00020 -0.00020 -3.12786 D71 3.13353 0.00021 0.00000 0.00025 0.00025 3.13378 D72 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D73 3.13560 -0.00006 0.00000 -0.00007 -0.00007 3.13553 D74 0.00710 -0.00015 0.00000 -0.00018 -0.00018 0.00692 D75 0.00938 -0.00021 0.00000 -0.00024 -0.00024 0.00914 D76 -3.11912 -0.00030 0.00000 -0.00035 -0.00035 -3.11947 D77 -3.13901 -0.00007 0.00000 -0.00008 -0.00008 -3.13909 D78 0.00486 -0.00009 0.00000 -0.00010 -0.00010 0.00476 D79 -0.00319 0.00014 0.00000 0.00016 0.00016 -0.00303 D80 3.14068 0.00012 0.00000 0.00014 0.00014 3.14082 D81 -0.01105 0.00028 0.00000 0.00032 0.00032 -0.01072 D82 -3.13664 -0.00008 0.00000 -0.00010 -0.00010 -3.13674 D83 3.11742 0.00036 0.00000 0.00041 0.00041 3.11783 D84 -0.00818 -0.00001 0.00000 -0.00001 -0.00001 -0.00819 D85 -0.02718 0.00129 0.00000 0.00149 0.00149 -0.02570 D86 -3.13575 -0.00005 0.00000 -0.00005 -0.00005 -3.13580 D87 3.11746 0.00112 0.00000 0.00129 0.00129 3.11875 D88 0.00890 -0.00022 0.00000 -0.00025 -0.00025 0.00865 D89 -3.09458 -0.00024 0.00000 -0.00027 -0.00027 -3.09485 D90 0.03602 0.00006 0.00000 0.00007 0.00007 0.03609 D91 0.04382 -0.00006 0.00000 -0.00007 -0.00007 0.04375 D92 -3.10876 0.00024 0.00000 0.00028 0.00028 -3.10848 D93 3.13342 0.00026 0.00000 0.00030 0.00030 3.13372 D94 0.00158 -0.00007 0.00000 -0.00008 -0.00008 0.00150 D95 -0.01049 0.00028 0.00000 0.00032 0.00032 -0.01017 D96 3.14086 -0.00005 0.00000 -0.00006 -0.00006 3.14080 D97 -3.12651 -0.00046 0.00000 -0.00053 -0.00053 -3.12704 D98 0.00524 -0.00013 0.00000 -0.00015 -0.00015 0.00509 D99 -0.00072 -0.00010 0.00000 -0.00012 -0.00012 -0.00084 D100 3.13103 0.00023 0.00000 0.00026 0.00026 3.13129 D101 3.13812 0.00012 0.00000 0.00014 0.00014 3.13826 D102 0.00348 0.00002 0.00000 0.00002 0.00002 0.00349 D103 0.00735 -0.00017 0.00000 -0.00020 -0.00020 0.00715 D104 -3.12730 -0.00028 0.00000 -0.00032 -0.00032 -3.12762 D105 -3.13938 -0.00008 0.00000 -0.00009 -0.00009 -3.13947 D106 0.01200 -0.00030 0.00000 -0.00035 -0.00035 0.01165 D107 -0.00844 0.00021 0.00000 0.00025 0.00025 -0.00819 D108 -3.14025 -0.00001 0.00000 -0.00001 -0.00001 -3.14026 D109 -0.00400 0.00015 0.00000 0.00018 0.00018 -0.00382 D110 -3.13874 -0.00007 0.00000 -0.00008 -0.00008 -3.13881 D111 3.13080 0.00025 0.00000 0.00029 0.00029 3.13109 D112 -0.00393 0.00003 0.00000 0.00003 0.00003 -0.00390 D113 0.00618 -0.00023 0.00000 -0.00027 -0.00027 0.00591 D114 -3.13643 -0.00010 0.00000 -0.00012 -0.00012 -3.13655 D115 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13790 D116 -0.00471 0.00013 0.00000 0.00014 0.00014 -0.00456 D117 0.00155 -0.00017 0.00000 -0.00019 -0.00019 0.00136 D118 -3.13710 -0.00033 0.00000 -0.00038 -0.00038 -3.13748 D119 3.13627 0.00006 0.00000 0.00006 0.00006 3.13634 D120 -0.00237 -0.00011 0.00000 -0.00012 -0.00012 -0.00250 D121 -0.00263 0.00021 0.00000 0.00024 0.00024 -0.00239 D122 3.13600 0.00037 0.00000 0.00043 0.00043 3.13643 D123 3.13997 0.00008 0.00000 0.00009 0.00009 3.14006 D124 -0.00458 0.00024 0.00000 0.00028 0.00028 -0.00430 Item Value Threshold Converged? Maximum Force 0.043227 0.000450 NO RMS Force 0.002784 0.000300 NO Maximum Displacement 0.039309 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-1.020745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745561 -1.673025 2.566002 2 9 0 -3.587769 -1.140070 1.744786 3 9 0 -7.042843 -1.264826 -1.424936 4 8 0 -0.919558 0.322556 -1.317305 5 7 0 -2.173384 2.083667 0.715151 6 7 0 1.555241 -0.996481 0.221741 7 7 0 -1.869729 2.807151 -0.396672 8 7 0 -3.414498 3.885972 0.839373 9 7 0 8.736224 0.921046 -1.581493 10 6 0 -1.583160 -0.178221 -0.176637 11 6 0 -0.891587 -1.537938 0.239428 12 6 0 -1.471355 0.834402 0.997032 13 6 0 -3.071498 -0.466570 -0.486358 14 6 0 -0.812315 -2.507681 -0.952100 15 6 0 0.476648 -1.349334 0.848668 16 6 0 -3.990308 -0.927681 0.456933 17 6 0 -3.570572 -0.287121 -1.781626 18 6 0 2.667019 -0.964444 1.044662 19 6 0 -5.319512 -1.201516 0.178860 20 6 0 -4.899505 -0.539120 -2.114154 21 6 0 -3.092198 2.748476 1.438307 22 6 0 2.417171 -1.323265 2.345530 23 6 0 -5.748205 -0.996109 -1.121288 24 6 0 3.970495 -0.569019 0.482297 25 6 0 -2.653721 3.867163 -0.285262 26 6 0 5.139633 -0.573970 1.262520 27 6 0 4.067712 -0.187449 -0.866081 28 6 0 6.361142 -0.204021 0.722808 29 6 0 5.284768 0.186003 -1.416768 30 6 0 6.443000 0.179245 -0.625830 31 6 0 7.702998 0.555894 -1.184016 32 1 0 -1.545034 -1.965631 0.999610 33 1 0 -0.419796 1.070193 1.164349 34 1 0 -1.894823 0.420355 1.908503 35 1 0 -0.168049 -2.110495 -1.735177 36 1 0 -1.804030 -2.702932 -1.362976 37 1 0 -0.396290 -3.461786 -0.619619 38 1 0 -1.086724 1.281708 -1.367246 39 1 0 -2.892740 0.049017 -2.554189 40 1 0 -5.985253 -1.558163 0.953318 41 1 0 -5.265387 -0.398421 -3.122994 42 1 0 -3.484563 2.368735 2.368910 43 1 0 3.093231 -1.378657 3.183661 44 1 0 -2.661796 4.650521 -1.027589 45 1 0 5.106679 -0.874442 2.302090 46 1 0 3.174381 -0.178768 -1.475472 47 1 0 7.251411 -0.216543 1.338624 48 1 0 5.344492 0.482410 -2.456598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442543 0.000000 3 F 8.760905 4.690441 0.000000 4 O 4.672798 4.316831 6.326610 0.000000 5 N 5.104766 3.667849 6.285221 2.967233 0.000000 6 N 2.570769 5.365709 8.758459 3.198930 4.861421 7 N 5.974041 4.808124 6.663290 2.814889 1.360803 8 N 7.154705 5.109882 6.694976 4.855298 2.191825 9 N 9.369184 12.930318 15.930521 9.677918 11.209184 10 C 3.896081 2.938618 5.705007 1.411478 2.501957 11 C 2.848061 3.113487 6.378295 2.426034 3.871091 12 C 3.696428 2.989462 6.427610 2.433644 1.460468 13 C 5.034121 2.387078 4.158091 2.438040 2.958706 14 C 3.937089 4.104474 6.370851 2.855717 5.070771 15 C 1.768142 4.167290 7.856154 3.071815 4.338893 16 C 5.237573 1.365911 3.601815 3.760388 3.526486 17 C 6.281051 3.628140 3.624886 2.759561 3.715732 18 C 2.551188 6.296300 10.023500 4.483167 5.729665 19 C 6.534974 2.335559 2.355003 4.890900 4.580192 20 C 7.419998 4.119855 2.365496 4.149389 4.723951 21 C 5.962363 3.931960 6.317622 4.266011 1.345044 22 C 1.721981 6.037695 10.183894 5.221001 5.944622 23 C 7.498222 3.592018 1.356650 5.009305 5.063287 24 C 3.995104 7.684227 11.198898 5.286406 6.696135 25 C 7.097782 5.483240 6.848399 4.078807 2.100573 26 C 4.713263 8.759029 12.494496 6.646281 7.800184 27 C 5.002281 8.144354 11.176650 5.033544 6.827118 28 C 6.090163 10.044972 13.616348 7.579442 8.835821 29 C 6.318453 9.511878 12.412694 6.206626 7.985627 30 C 6.788188 10.391185 13.586459 7.396346 8.925644 31 C 8.211982 11.787095 14.859775 8.626743 10.172702 32 H 2.790346 2.325856 6.049418 3.315889 4.107622 33 H 3.293621 3.906177 7.484748 2.639570 2.074604 34 H 3.433100 2.308201 6.360327 3.371431 2.065986 35 H 4.418846 4.974571 6.933556 2.580527 5.255138 36 H 4.795622 3.909278 5.432969 3.152452 5.231306 37 H 3.827750 4.600687 7.046406 3.883532 5.974256 38 H 5.249586 4.669580 6.477926 0.974890 2.482004 39 H 6.512988 4.514219 4.497194 2.344814 3.917379 40 H 6.922269 2.559132 2.619282 5.861238 5.277310 41 H 8.373816 5.201897 2.606417 4.760940 5.518387 42 H 5.853941 3.565374 6.344871 4.935006 2.129642 43 H 2.445344 6.838351 11.135175 6.265405 6.768934 44 H 8.031888 6.486481 7.371756 4.674463 3.140768 45 H 4.441478 8.716339 12.714323 7.130803 8.016739 46 H 4.946260 7.551214 10.274908 4.127551 6.206129 47 H 6.778929 10.886032 14.596639 8.608677 9.721443 48 H 7.143009 10.003467 12.552419 6.368820 8.315196 6 7 8 9 10 6 N 0.000000 7 N 5.155625 0.000000 8 N 6.994150 2.253436 0.000000 9 N 7.648207 10.837316 12.739366 0.000000 10 C 3.267692 3.007155 4.572061 10.472425 0.000000 11 C 2.506084 4.499020 6.011973 10.102331 1.581206 12 C 3.621256 2.448030 3.621152 10.528579 1.554157 13 C 4.710512 3.488487 4.562875 11.939309 1.547328 14 C 3.044166 5.447391 7.131587 10.164984 2.573311 15 C 1.296498 4.932821 6.523000 8.903983 2.581775 16 C 5.550960 4.378866 4.863031 13.020660 2.599512 17 C 5.548930 3.792820 4.930386 12.367577 2.556884 18 C 1.383574 6.073257 7.781615 6.876555 4.491518 19 C 6.877943 5.319930 5.472467 14.323680 3.890223 20 C 6.879631 4.829784 5.523586 13.724027 3.857767 21 C 6.091259 2.205680 1.325329 12.343835 3.667533 22 C 2.315209 6.554199 7.963230 7.771027 4.865706 23 C 7.425904 5.480186 5.755441 14.618001 4.348438 24 C 2.466590 6.802891 8.632067 5.402934 5.606246 25 C 6.451933 1.323133 1.357918 11.835990 4.186052 26 C 3.756275 7.957139 9.656257 4.822754 6.886489 27 C 2.854890 6.666421 8.688199 4.851348 5.692782 28 C 4.896504 8.835589 10.597395 3.495224 7.995098 29 C 4.241740 7.687512 9.718908 3.532700 6.988492 30 C 5.098126 8.721230 10.632822 2.592766 8.046663 31 C 6.494686 9.865352 11.780588 1.165709 9.369443 32 H 3.340066 4.983421 6.145066 10.986322 2.140057 33 H 3.010054 2.748839 4.123404 9.560052 2.170298 34 H 4.093352 3.318322 3.932297 11.200443 2.191629 35 H 2.835539 5.373133 7.288715 9.407440 2.857494 36 H 4.087542 5.594558 7.131452 11.148000 2.798276 37 H 3.254856 6.443625 8.076372 10.175324 3.519473 38 H 3.833406 1.970301 4.131573 9.831901 1.948177 39 H 5.346343 3.648114 5.148856 11.702110 2.723856 40 H 7.596693 6.149470 6.021658 15.142445 4.749681 41 H 7.620098 5.407311 6.122267 14.147873 4.721049 42 H 6.429202 3.232390 2.155551 12.924748 4.072116 43 H 3.359233 7.414226 8.692672 7.735548 5.882285 44 H 7.157713 2.103197 2.153287 12.005443 5.020391 45 H 4.117701 8.337128 9.869729 5.610668 7.168176 46 H 2.484110 5.960081 8.080467 5.670532 4.931649 47 H 5.856799 9.764690 11.438597 3.467832 8.963656 48 H 4.870220 7.854470 9.958292 3.530164 7.323047 11 12 13 14 15 11 C 0.000000 12 C 2.556969 0.000000 13 C 2.535075 2.540360 0.000000 14 C 1.538319 3.924662 3.080091 0.000000 15 C 1.509573 2.930090 3.892416 2.499192 0.000000 16 C 3.165722 3.121180 1.395218 3.818562 4.503881 17 C 3.581363 3.658615 1.399641 3.636892 4.942340 18 C 3.693369 4.512677 5.960073 4.298186 2.232550 19 C 4.441099 4.429749 2.456873 4.827003 5.836605 20 C 4.753987 4.828897 2.448794 4.683025 6.191751 21 C 4.965214 2.546671 3.747170 6.207987 5.465929 22 C 3.928057 4.647000 6.235303 4.765164 2.450899 23 C 5.072659 5.111702 2.801483 5.164929 6.538676 24 C 4.963631 5.643428 7.109041 5.356415 3.598623 25 C 5.709250 3.498558 4.358465 6.668890 6.188444 26 C 6.192864 6.764552 8.395998 6.638484 4.745092 27 C 5.257435 5.932675 7.154748 5.404215 4.145610 28 C 7.390201 7.905792 9.513450 7.718203 5.996237 29 C 6.622864 7.203614 8.433191 6.681787 5.532403 30 C 7.582450 8.105549 9.537411 7.743747 6.333092 31 C 8.959756 9.434156 10.845365 9.052615 7.744795 32 H 1.089858 2.801004 2.604876 2.154035 2.118916 33 H 2.807207 1.090582 3.481091 4.175478 2.599496 34 H 2.761739 1.086986 2.811860 4.234179 3.143075 35 H 2.179540 4.223268 3.562591 1.089057 2.769703 36 H 2.181161 4.265330 2.715926 1.091073 3.453272 37 H 2.164364 4.714505 4.018186 1.092674 2.716678 38 H 3.251136 2.436767 2.787790 3.821926 3.778463 39 H 3.785146 3.904911 2.138623 3.664909 4.988746 40 H 5.143489 5.108968 3.428441 5.593880 6.466121 41 H 5.633339 5.734906 3.430691 5.384386 7.046225 42 H 5.149788 2.879103 4.045013 6.476840 5.641486 43 H 4.957081 5.523986 7.232207 5.799354 3.507073 44 H 6.560183 4.480960 5.161919 7.393655 7.026267 45 H 6.377617 6.920539 8.650109 6.949224 4.875977 46 H 4.617393 5.359352 6.330259 4.646666 3.748282 47 H 8.322424 8.792487 10.485969 8.690248 6.886269 48 H 7.087951 7.649002 8.695476 7.007884 6.162465 16 17 18 19 20 16 C 0.000000 17 C 2.365933 0.000000 18 C 6.683321 6.881439 0.000000 19 C 1.385313 2.781800 8.036821 0.000000 20 C 2.754652 1.392889 8.210438 2.423445 0.000000 21 C 3.909453 4.451029 6.863622 4.706333 5.166684 22 C 6.691717 7.345752 1.372383 8.035269 8.604499 23 C 2.363402 2.383442 8.689553 1.384325 1.383804 24 C 7.968919 7.878611 1.473657 9.316456 9.242259 25 C 5.032678 4.509745 7.309130 5.745725 5.272923 26 C 9.172235 9.231294 2.512718 10.533843 10.591857 27 C 8.199390 7.693604 2.493311 9.499484 9.060482 28 C 10.380120 10.242951 3.785285 11.735781 11.617350 29 C 9.527754 8.875473 3.772900 10.813047 10.233845 30 C 10.547586 10.090836 4.284460 11.870581 11.462267 31 C 11.900719 11.320831 5.713101 13.211044 12.684136 32 H 2.711310 3.828246 4.329642 3.937535 4.794052 33 H 4.152167 4.521997 3.698986 5.489906 5.779815 34 H 2.883629 4.114087 4.845027 4.165408 5.111798 35 H 4.562243 3.860572 4.132620 5.570220 4.999952 36 H 3.353118 3.021933 5.367433 4.121907 3.850755 37 H 4.527430 4.637329 4.288404 5.475811 5.572662 38 H 4.079195 2.966891 4.995305 5.145225 4.290756 39 H 3.350440 1.081341 6.699981 3.862979 2.136970 40 H 2.150282 3.863438 8.673100 1.081756 3.409792 41 H 3.836902 2.164267 8.978463 3.398548 1.082324 42 H 3.844190 4.928278 7.120791 4.572751 5.527707 43 H 7.603614 8.381634 2.220033 8.935012 9.625772 44 H 5.923266 5.076884 8.013633 6.539519 5.755027 45 H 9.282382 9.608141 2.746119 10.645212 10.942548 46 H 7.458406 6.752767 2.688081 8.713727 8.107120 47 H 11.298644 11.263049 4.654291 12.662675 12.636079 48 H 9.880056 8.973636 4.639081 11.113155 10.300498 21 22 23 24 25 21 C 0.000000 22 C 6.910520 0.000000 23 C 5.256217 8.876893 0.000000 24 C 7.861384 2.540342 9.859363 0.000000 25 C 2.101051 7.718520 5.824619 8.009313 0.000000 26 C 8.878772 3.024260 11.153733 1.405580 9.102508 27 C 8.074291 3.785341 9.852476 1.404695 7.871142 28 C 9.929493 4.409177 12.274543 2.430280 9.942761 29 C 9.213647 4.965469 11.100054 2.429778 8.823313 30 C 10.088687 5.224348 12.257749 2.810894 9.821764 31 C 11.323439 6.627888 13.540588 4.239529 10.910265 32 H 4.980862 4.233581 4.806748 5.713073 6.074666 33 H 3.167557 3.895153 6.155135 4.735702 3.861972 34 H 2.659876 4.671670 5.102408 6.116770 4.155601 35 H 6.498558 4.894411 5.723361 4.941749 6.634245 36 H 6.262940 5.785761 4.304437 6.426800 6.711899 37 H 7.076040 4.613127 5.913902 5.352675 7.676020 38 H 3.747594 5.731306 5.194070 5.693985 3.211035 39 H 4.823576 7.354288 3.361425 7.530352 4.447853 40 H 5.210770 8.520221 2.162427 10.015847 6.485935 41 H 5.952409 9.475325 2.144101 9.916085 5.750541 42 H 1.078970 6.961457 5.350490 8.232108 3.159148 43 H 7.637998 1.078234 9.841236 2.953384 8.519361 44 H 3.143830 8.535805 6.435770 8.573835 1.079242 45 H 9.005179 2.727046 11.382567 2.166990 9.455211 46 H 7.505257 4.059963 8.966941 2.149175 7.193950 47 H 10.760647 5.060491 13.253261 3.409098 10.836295 48 H 9.564679 5.906784 11.270182 3.410348 8.952243 26 27 28 29 30 26 C 0.000000 27 C 2.414406 0.000000 28 C 1.385726 2.790101 0.000000 29 C 2.788765 1.387065 2.426620 0.000000 30 C 2.414946 2.415404 1.404428 1.402543 0.000000 31 C 3.719271 3.724104 2.452351 2.457403 1.428647 32 H 6.833054 6.176217 8.104784 7.557421 8.429190 33 H 5.798290 5.083506 6.913733 6.323449 7.148181 34 H 7.133691 6.604511 8.364011 7.915736 8.717813 35 H 6.286381 4.732347 7.232335 5.925243 7.083751 36 H 7.722704 6.407176 8.790056 7.655057 8.767201 37 H 6.521378 5.541601 7.620894 6.798252 7.748098 38 H 7.009046 5.383103 7.876955 6.465209 7.646035 39 H 8.914841 7.166136 9.820238 8.257368 9.533706 40 H 11.172616 10.307821 12.422573 11.647867 12.648074 41 H 11.292829 9.604421 12.247619 10.703202 11.985651 42 H 9.179345 8.604423 10.308571 9.797798 10.598058 43 H 2.919943 4.332320 4.256150 5.330567 5.306622 44 H 9.664482 8.289651 10.394416 9.123117 10.151405 45 H 1.082624 3.404221 2.125388 3.871197 3.386551 46 H 3.393377 1.081422 3.871501 2.142485 3.396165 47 H 2.143165 3.872662 1.082574 3.409093 2.160847 48 H 3.871660 2.146771 3.407842 1.082900 2.156465 31 32 33 34 35 31 C 0.000000 32 H 9.831196 0.000000 33 H 8.471075 3.241841 0.000000 34 H 10.084653 2.577085 1.775320 0.000000 35 H 8.328673 3.065311 4.311311 4.760604 0.000000 36 H 10.051644 2.488474 4.747625 4.523908 1.779311 37 H 9.058629 2.485960 4.870517 4.869089 1.767074 38 H 8.821541 4.044412 2.626500 3.482167 3.533607 39 H 10.695979 4.301697 4.581023 4.587957 3.571864 40 H 14.014481 4.459116 6.158498 4.643117 6.432181 41 H 13.147219 5.770012 6.634597 6.111224 5.553386 42 H 11.877340 4.942013 3.539770 2.556449 6.921438 43 H 6.638452 5.160244 4.734538 5.453728 5.946973 44 H 11.145376 7.009291 4.759191 5.206073 7.240911 45 H 4.575989 6.865307 5.968081 7.131089 6.756486 46 H 4.597070 5.620658 4.631055 6.124301 3.869219 47 H 2.676622 8.975060 7.780327 9.186076 8.251285 48 H 2.680936 8.087265 6.832552 8.453735 6.134469 36 37 38 39 40 36 H 0.000000 37 H 1.763568 0.000000 38 H 4.048691 4.851431 0.000000 39 H 3.190219 4.722346 2.487982 0.000000 40 H 4.915114 6.110191 6.119271 4.944620 0.000000 41 H 4.515466 6.273691 4.833913 2.480563 4.298782 42 H 6.517129 7.243184 4.570571 5.474327 4.865992 43 H 6.812398 5.566068 6.727579 8.413858 9.350162 44 H 7.410905 8.432584 3.734316 4.853626 7.315539 45 H 8.033304 6.746362 7.514735 9.403559 11.194535 46 H 5.582887 4.925483 4.505742 6.166479 9.576046 47 H 9.771478 8.535435 8.893311 10.868685 13.310060 48 H 7.902137 7.203315 6.571613 8.249202 12.006440 41 42 43 44 45 41 H 0.000000 42 H 6.402304 0.000000 43 H 10.516713 7.614075 0.000000 44 H 6.054850 4.173691 9.338413 0.000000 45 H 11.714857 9.183251 2.255077 10.097583 0.000000 46 H 8.601875 8.100035 4.811844 7.588385 4.299735 47 H 13.289445 11.090820 4.695225 11.294200 2.441511 48 H 10.667215 10.236990 6.351714 9.138701 4.954061 46 47 48 46 H 0.000000 47 H 4.954064 0.000000 48 H 2.471669 4.304485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2678217 0.0614950 0.0586955 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 3071.0535756839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000261 -0.000076 -0.000439 Rot= 1.000000 -0.000090 -0.000022 -0.000002 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3154 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1641 716. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82376628 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000223573 -0.002152943 -0.002574423 2 9 0.000091277 0.000227605 -0.000114999 3 9 -0.000240488 0.000404057 0.000136530 4 8 0.000866419 0.000872797 -0.000058391 5 7 0.002136034 0.000909386 0.000660065 6 7 0.000277663 -0.000837085 -0.000792070 7 7 -0.001196133 -0.001080464 -0.000933088 8 7 -0.002381979 -0.000394152 -0.001028383 9 7 -0.016949768 -0.008273918 0.004433548 10 6 -0.003744571 -0.005288711 0.007241163 11 6 -0.001362101 0.005994030 -0.005283321 12 6 0.000479581 0.000920684 -0.002764709 13 6 0.000656974 0.001179580 -0.003601448 14 6 0.000881477 -0.002802514 0.001617401 15 6 0.000108356 -0.000071254 0.003636666 16 6 0.000195074 -0.000208560 0.000608646 17 6 -0.000769367 0.000315240 -0.000566175 18 6 -0.000357923 -0.000441689 -0.000114326 19 6 -0.000073827 0.000369276 0.000311611 20 6 -0.000202162 -0.000889350 -0.000102062 21 6 0.000736608 -0.001616206 0.000470054 22 6 -0.000903738 0.002261804 0.001643354 23 6 0.000529545 -0.000363262 -0.000001920 24 6 0.000300777 -0.001582991 -0.000255535 25 6 0.001792199 0.001933747 0.000898386 26 6 0.000520555 0.000372985 0.000139951 27 6 -0.000347188 0.001250265 0.000400450 28 6 -0.000314249 -0.000729485 0.000221812 29 6 0.000181138 -0.000273167 -0.000465918 30 6 0.000590353 -0.001736899 -0.001725890 31 6 0.016429825 0.010425953 -0.002527736 32 1 0.002255766 -0.001941004 0.001050447 33 1 0.000034423 -0.000338391 0.000148844 34 1 0.000241710 0.000609776 0.000448359 35 1 -0.000632504 0.000527231 -0.000253997 36 1 0.000022202 0.000819114 -0.000474254 37 1 0.000046396 0.000119623 0.000036142 38 1 -0.000435950 -0.000056172 -0.000339625 39 1 0.000427428 0.000435434 0.000574958 40 1 -0.000183090 -0.000116797 -0.000212441 41 1 0.000100768 0.000153698 0.000009546 42 1 -0.000281280 0.000878025 0.000250672 43 1 0.000514797 0.000211262 -0.000441756 44 1 -0.000040833 0.000056479 0.000006861 45 1 -0.000375434 0.000227344 0.000035718 46 1 0.000101104 -0.000193912 -0.000138387 47 1 0.000194584 0.000087166 -0.000162446 48 1 -0.000144021 -0.000173636 -0.000047882 ------------------------------------------------------------------- Cartesian Forces: Max 0.016949768 RMS 0.002700270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019127312 RMS 0.001344866 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 -- 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 18 19 17 21 27 28 29 30 31 32 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 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)= 0.00521330 RMS(Int)= 0.00002564 Iteration 2 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34130 -0.00154 0.00000 -0.00403 -0.00403 3.33727 R2 3.25407 -0.00011 0.00000 -0.00029 -0.00029 3.25379 R3 2.58120 -0.00012 0.00000 -0.00031 -0.00031 2.58089 R4 2.56370 0.00012 0.00000 0.00031 0.00031 2.56401 R5 2.66731 0.00081 0.00000 0.00213 0.00213 2.66944 R6 1.84228 0.00004 0.00000 0.00009 0.00009 1.84237 R7 2.57155 0.00035 0.00000 0.00091 0.00091 2.57246 R8 2.75988 0.00017 0.00000 0.00043 0.00043 2.76032 R9 2.54177 0.00041 0.00000 0.00108 0.00108 2.54284 R10 2.45003 0.00010 0.00000 0.00026 0.00026 2.45028 R11 2.61458 -0.00012 0.00000 -0.00033 -0.00032 2.61425 R12 2.50036 0.00068 0.00000 0.00177 0.00177 2.50212 R13 2.50451 0.00087 0.00000 0.00227 0.00227 2.50678 R14 2.56609 0.00027 0.00000 0.00069 0.00069 2.56679 R15 2.20287 -0.01913 0.00000 -0.05000 -0.05000 2.15287 R16 2.98805 -0.00091 0.00000 -0.00238 -0.00238 2.98566 R17 2.93693 -0.00007 0.00000 -0.00019 -0.00019 2.93674 R18 2.92403 -0.00020 0.00000 -0.00052 -0.00052 2.92350 R19 2.90700 0.00014 0.00000 0.00036 0.00036 2.90736 R20 2.85268 0.00036 0.00000 0.00093 0.00093 2.85361 R21 2.05953 0.00014 0.00000 0.00037 0.00037 2.05991 R22 2.06090 -0.00002 0.00000 -0.00004 -0.00004 2.06086 R23 2.05411 0.00005 0.00000 0.00013 0.00013 2.05423 R24 2.63658 0.00014 0.00000 0.00037 0.00037 2.63695 R25 2.64494 -0.00003 0.00000 -0.00008 -0.00008 2.64486 R26 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R27 2.06183 0.00001 0.00000 0.00003 0.00003 2.06186 R28 2.06485 -0.00007 0.00000 -0.00019 -0.00019 2.06466 R29 2.61786 0.00007 0.00000 0.00019 0.00019 2.61805 R30 2.63218 0.00004 0.00000 0.00010 0.00010 2.63228 R31 2.04344 -0.00001 0.00000 -0.00002 -0.00002 2.04342 R32 2.59343 0.00007 0.00000 0.00018 0.00018 2.59360 R33 2.78481 0.00004 0.00000 0.00009 0.00009 2.78490 R34 2.61599 0.00005 0.00000 0.00013 0.00013 2.61612 R35 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R36 2.61501 0.00005 0.00000 0.00014 0.00014 2.61515 R37 2.04530 -0.00002 0.00000 -0.00006 -0.00006 2.04523 R38 2.03896 0.00001 0.00000 0.00002 0.00002 2.03897 R39 2.03757 -0.00003 0.00000 -0.00008 -0.00008 2.03749 R40 2.65616 0.00011 0.00000 0.00030 0.00030 2.65646 R41 2.65449 0.00008 0.00000 0.00020 0.00020 2.65469 R42 2.03947 0.00004 0.00000 0.00010 0.00010 2.03958 R43 2.61864 -0.00009 0.00000 -0.00023 -0.00023 2.61841 R44 2.04586 -0.00002 0.00000 -0.00004 -0.00004 2.04582 R45 2.62117 0.00000 0.00000 0.00001 0.00001 2.62118 R46 2.04359 -0.00001 0.00000 -0.00002 -0.00002 2.04357 R47 2.65398 0.00025 0.00000 0.00065 0.00065 2.65464 R48 2.04577 0.00002 0.00000 0.00006 0.00006 2.04583 R49 2.65042 0.00020 0.00000 0.00052 0.00052 2.65094 R50 2.04638 -0.00001 0.00000 -0.00003 -0.00003 2.04636 R51 2.69975 -0.00060 0.00000 -0.00156 -0.00156 2.69819 A1 1.55690 0.00029 0.00000 0.00075 0.00075 1.55765 A2 1.88582 0.00008 0.00000 0.00020 0.00020 1.88602 A3 2.10042 0.00043 0.00000 0.00112 0.00112 2.10154 A4 1.90596 -0.00020 0.00000 -0.00053 -0.00053 1.90543 A5 2.27494 -0.00020 0.00000 -0.00053 -0.00053 2.27441 A6 1.96838 -0.00042 0.00000 -0.00109 -0.00109 1.96729 A7 1.79765 0.00031 0.00000 0.00082 0.00082 1.79848 A8 1.79891 0.00001 0.00000 0.00002 0.00002 1.79893 A9 1.88821 -0.00083 0.00000 -0.00216 -0.00215 1.88606 A10 1.92336 -0.00109 0.00000 -0.00286 -0.00286 1.92050 A11 1.93540 -0.00077 0.00000 -0.00202 -0.00201 1.93339 A12 1.90722 0.00087 0.00000 0.00228 0.00227 1.90950 A13 1.88927 0.00113 0.00000 0.00296 0.00295 1.89222 A14 1.91960 0.00073 0.00000 0.00190 0.00189 1.92149 A15 1.93994 0.00029 0.00000 0.00076 0.00076 1.94070 A16 1.97706 0.00020 0.00000 0.00052 0.00053 1.97758 A17 1.83254 0.00122 0.00000 0.00319 0.00319 1.83573 A18 1.92267 -0.00005 0.00000 -0.00014 -0.00015 1.92252 A19 1.90051 -0.00055 0.00000 -0.00145 -0.00145 1.89906 A20 1.88700 -0.00114 0.00000 -0.00297 -0.00298 1.88403 A21 1.95735 0.00038 0.00000 0.00100 0.00100 1.95835 A22 1.88405 -0.00003 0.00000 -0.00009 -0.00009 1.88397 A23 1.87591 -0.00037 0.00000 -0.00097 -0.00097 1.87495 A24 1.90297 -0.00022 0.00000 -0.00058 -0.00058 1.90239 A25 1.93588 0.00042 0.00000 0.00109 0.00109 1.93697 A26 1.90641 -0.00020 0.00000 -0.00052 -0.00052 1.90589 A27 2.16481 -0.00082 0.00000 -0.00215 -0.00215 2.16267 A28 2.09940 0.00051 0.00000 0.00134 0.00134 2.10074 A29 2.01887 0.00031 0.00000 0.00081 0.00081 2.01967 A30 1.93641 -0.00035 0.00000 -0.00091 -0.00091 1.93550 A31 1.93655 -0.00029 0.00000 -0.00075 -0.00075 1.93580 A32 1.91175 0.00021 0.00000 0.00055 0.00055 1.91229 A33 1.90943 -0.00028 0.00000 -0.00072 -0.00073 1.90870 A34 1.88810 0.00034 0.00000 0.00090 0.00090 1.88900 A35 1.88010 0.00040 0.00000 0.00104 0.00104 1.88115 A36 1.97464 0.00037 0.00000 0.00097 0.00097 1.97561 A37 2.10245 -0.00002 0.00000 -0.00006 -0.00006 2.10239 A38 2.20543 -0.00036 0.00000 -0.00094 -0.00094 2.20450 A39 2.08836 -0.00012 0.00000 -0.00032 -0.00032 2.08805 A40 2.02783 0.00034 0.00000 0.00089 0.00089 2.02872 A41 2.16698 -0.00022 0.00000 -0.00057 -0.00057 2.16640 A42 2.13878 -0.00012 0.00000 -0.00031 -0.00031 2.13847 A43 2.06862 -0.00067 0.00000 -0.00175 -0.00175 2.06687 A44 2.07572 0.00079 0.00000 0.00206 0.00206 2.07778 A45 1.99483 0.00022 0.00000 0.00057 0.00057 1.99540 A46 2.08288 -0.00006 0.00000 -0.00016 -0.00016 2.08272 A47 2.20547 -0.00016 0.00000 -0.00041 -0.00041 2.20506 A48 2.04466 -0.00011 0.00000 -0.00027 -0.00027 2.04439 A49 2.10826 0.00034 0.00000 0.00089 0.00089 2.10915 A50 2.13026 -0.00023 0.00000 -0.00061 -0.00061 2.12965 A51 2.06418 -0.00015 0.00000 -0.00038 -0.00038 2.06379 A52 2.11945 -0.00006 0.00000 -0.00016 -0.00016 2.11928 A53 2.09946 0.00021 0.00000 0.00056 0.00056 2.10001 A54 1.92556 0.00009 0.00000 0.00024 0.00024 1.92580 A55 2.13906 0.00087 0.00000 0.00227 0.00227 2.14133 A56 2.21856 -0.00096 0.00000 -0.00251 -0.00251 2.21605 A57 1.92965 -0.00042 0.00000 -0.00109 -0.00110 1.92855 A58 2.09290 0.00094 0.00000 0.00246 0.00246 2.09536 A59 2.26022 -0.00049 0.00000 -0.00128 -0.00129 2.25894 A60 2.06729 -0.00022 0.00000 -0.00057 -0.00057 2.06672 A61 2.08300 -0.00006 0.00000 -0.00017 -0.00017 2.08283 A62 2.13286 0.00028 0.00000 0.00074 0.00074 2.13360 A63 2.12111 0.00004 0.00000 0.00011 0.00011 2.12122 A64 2.09488 -0.00012 0.00000 -0.00031 -0.00031 2.09456 A65 2.06715 0.00008 0.00000 0.00021 0.00021 2.06736 A66 1.99632 -0.00018 0.00000 -0.00046 -0.00046 1.99586 A67 2.12706 0.00016 0.00000 0.00041 0.00041 2.12747 A68 2.15965 0.00004 0.00000 0.00011 0.00010 2.15976 A69 2.11306 -0.00006 0.00000 -0.00014 -0.00014 2.11291 A70 2.10444 -0.00031 0.00000 -0.00081 -0.00081 2.10363 A71 2.06567 0.00037 0.00000 0.00096 0.00096 2.06663 A72 2.11176 0.00005 0.00000 0.00012 0.00012 2.11188 A73 2.07822 0.00008 0.00000 0.00021 0.00021 2.07843 A74 2.09317 -0.00013 0.00000 -0.00033 -0.00033 2.09284 A75 2.09237 0.00000 0.00000 0.00000 0.00000 2.09237 A76 2.09470 0.00025 0.00000 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0.00000 0.00350 0.00350 -0.01961 D29 3.13687 0.00005 0.00000 0.00013 0.00013 3.13700 D30 -0.91666 -0.00022 0.00000 -0.00057 -0.00057 -0.91723 D31 1.25910 0.00009 0.00000 0.00024 0.00024 1.25934 D32 -2.96887 -0.00041 0.00000 -0.00108 -0.00108 -2.96995 D33 -3.01097 0.00109 0.00000 0.00284 0.00284 -3.00813 D34 -0.83522 0.00140 0.00000 0.00365 0.00365 -0.83157 D35 1.21999 0.00089 0.00000 0.00233 0.00233 1.22232 D36 1.18180 -0.00097 0.00000 -0.00253 -0.00253 1.17927 D37 -2.92563 -0.00066 0.00000 -0.00171 -0.00172 -2.92735 D38 -0.87042 -0.00116 0.00000 -0.00304 -0.00304 -0.87346 D39 1.13917 -0.00018 0.00000 -0.00048 -0.00048 1.13870 D40 -0.94641 -0.00024 0.00000 -0.00061 -0.00061 -0.94703 D41 -3.04638 -0.00011 0.00000 -0.00028 -0.00028 -3.04666 D42 -3.07143 -0.00132 0.00000 -0.00344 -0.00344 -3.07487 D43 1.12617 -0.00137 0.00000 -0.00357 -0.00358 1.12259 D44 -0.97380 -0.00124 0.00000 -0.00324 -0.00324 -0.97704 D45 -0.99981 0.00103 0.00000 0.00269 0.00269 -0.99711 D46 -3.08539 0.00098 0.00000 0.00255 0.00256 -3.08284 D47 1.09782 0.00111 0.00000 0.00289 0.00289 1.10071 D48 -3.10357 0.00029 0.00000 0.00075 0.00075 -3.10283 D49 0.05455 0.00012 0.00000 0.00031 0.00031 0.05486 D50 1.11090 0.00105 0.00000 0.00274 0.00274 1.11364 D51 -2.01416 0.00088 0.00000 0.00229 0.00230 -2.01186 D52 -0.97172 -0.00112 0.00000 -0.00292 -0.00292 -0.97464 D53 2.18641 -0.00129 0.00000 -0.00336 -0.00336 2.18304 D54 1.12814 -0.00067 0.00000 -0.00174 -0.00174 1.12640 D55 -0.99834 0.00012 0.00000 0.00033 0.00033 -0.99801 D56 -3.07179 -0.00032 0.00000 -0.00085 -0.00085 -3.07263 D57 -1.07795 -0.00110 0.00000 -0.00288 -0.00288 -1.08084 D58 3.07875 -0.00031 0.00000 -0.00082 -0.00082 3.07794 D59 1.00530 -0.00076 0.00000 -0.00199 -0.00199 1.00331 D60 3.13861 0.00065 0.00000 0.00169 0.00169 3.14030 D61 1.01213 0.00144 0.00000 0.00376 0.00376 1.01589 D62 -1.06132 0.00099 0.00000 0.00258 0.00258 -1.05874 D63 1.93112 0.00035 0.00000 0.00090 0.00090 1.93202 D64 -1.25221 0.00004 0.00000 0.00011 0.00011 -1.25210 D65 -2.16699 0.00084 0.00000 0.00220 0.00220 -2.16480 D66 0.93287 0.00054 0.00000 0.00140 0.00140 0.93427 D67 -0.09209 -0.00055 0.00000 -0.00143 -0.00142 -0.09351 D68 3.00777 -0.00085 0.00000 -0.00222 -0.00222 3.00555 D69 0.00802 0.00004 0.00000 0.00009 0.00009 0.00812 D70 -3.12786 -0.00017 0.00000 -0.00044 -0.00044 -3.12829 D71 3.13378 0.00020 0.00000 0.00052 0.00052 3.13430 D72 -0.00210 -0.00000 0.00000 -0.00001 -0.00001 -0.00211 D73 3.13553 -0.00006 0.00000 -0.00015 -0.00015 3.13538 D74 0.00692 -0.00015 0.00000 -0.00038 -0.00038 0.00654 D75 0.00914 -0.00020 0.00000 -0.00053 -0.00053 0.00861 D76 -3.11947 -0.00029 0.00000 -0.00076 -0.00076 -3.12023 D77 -3.13909 -0.00006 0.00000 -0.00016 -0.00016 -3.13926 D78 0.00476 -0.00008 0.00000 -0.00022 -0.00022 0.00454 D79 -0.00303 0.00013 0.00000 0.00035 0.00035 -0.00268 D80 3.14082 0.00011 0.00000 0.00030 0.00030 3.14112 D81 -0.01072 0.00027 0.00000 0.00070 0.00070 -0.01002 D82 -3.13674 -0.00008 0.00000 -0.00022 -0.00022 -3.13696 D83 3.11783 0.00035 0.00000 0.00091 0.00091 3.11874 D84 -0.00819 -0.00000 0.00000 -0.00001 -0.00001 -0.00820 D85 -0.02570 0.00121 0.00000 0.00317 0.00317 -0.02252 D86 -3.13580 -0.00005 0.00000 -0.00013 -0.00012 -3.13592 D87 3.11875 0.00105 0.00000 0.00276 0.00275 3.12151 D88 0.00865 -0.00021 0.00000 -0.00054 -0.00054 0.00811 D89 -3.09485 -0.00023 0.00000 -0.00060 -0.00060 -3.09545 D90 0.03609 0.00006 0.00000 0.00016 0.00016 0.03626 D91 0.04375 -0.00006 0.00000 -0.00016 -0.00016 0.04359 D92 -3.10848 0.00023 0.00000 0.00060 0.00060 -3.10789 D93 3.13372 0.00025 0.00000 0.00065 0.00065 3.13437 D94 0.00150 -0.00007 0.00000 -0.00017 -0.00017 0.00133 D95 -0.01017 0.00027 0.00000 0.00071 0.00071 -0.00946 D96 3.14080 -0.00004 0.00000 -0.00012 -0.00012 3.14068 D97 -3.12704 -0.00044 0.00000 -0.00115 -0.00115 -3.12820 D98 0.00509 -0.00012 0.00000 -0.00033 -0.00033 0.00477 D99 -0.00084 -0.00010 0.00000 -0.00025 -0.00025 -0.00109 D100 3.13129 0.00022 0.00000 0.00058 0.00058 3.13187 D101 3.13826 0.00012 0.00000 0.00031 0.00031 3.13857 D102 0.00349 0.00002 0.00000 0.00005 0.00005 0.00354 D103 0.00715 -0.00017 0.00000 -0.00044 -0.00044 0.00671 D104 -3.12762 -0.00027 0.00000 -0.00070 -0.00070 -3.12832 D105 -3.13947 -0.00008 0.00000 -0.00020 -0.00020 -3.13967 D106 0.01165 -0.00029 0.00000 -0.00077 -0.00077 0.01088 D107 -0.00819 0.00021 0.00000 0.00054 0.00054 -0.00766 D108 -3.14026 -0.00001 0.00000 -0.00003 -0.00003 -3.14029 D109 -0.00382 0.00014 0.00000 0.00037 0.00037 -0.00345 D110 -3.13881 -0.00006 0.00000 -0.00017 -0.00017 -3.13898 D111 3.13109 0.00024 0.00000 0.00062 0.00062 3.13172 D112 -0.00390 0.00003 0.00000 0.00008 0.00008 -0.00382 D113 0.00591 -0.00022 0.00000 -0.00058 -0.00058 0.00533 D114 -3.13655 -0.00010 0.00000 -0.00027 -0.00027 -3.13681 D115 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D116 -0.00456 0.00012 0.00000 0.00031 0.00031 -0.00425 D117 0.00136 -0.00015 0.00000 -0.00040 -0.00040 0.00095 D118 -3.13748 -0.00030 0.00000 -0.00078 -0.00078 -3.13826 D119 3.13634 0.00006 0.00000 0.00015 0.00015 3.13649 D120 -0.00250 -0.00009 0.00000 -0.00023 -0.00023 -0.00273 D121 -0.00239 0.00019 0.00000 0.00050 0.00050 -0.00189 D122 3.13643 0.00034 0.00000 0.00088 0.00088 3.13732 D123 3.14006 0.00007 0.00000 0.00019 0.00019 3.14026 D124 -0.00430 0.00022 0.00000 0.00057 0.00057 -0.00373 Item Value Threshold Converged? Maximum Force 0.019127 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.056455 0.001800 NO RMS Displacement 0.005209 0.001200 NO Predicted change in Energy=-1.409015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746944 -1.680979 2.563704 2 9 0 -3.589051 -1.140433 1.744641 3 9 0 -7.043625 -1.258339 -1.426468 4 8 0 -0.918696 0.317992 -1.314587 5 7 0 -2.169131 2.082617 0.714678 6 7 0 1.555237 -0.998798 0.221683 7 7 0 -1.866221 2.804791 -0.398788 8 7 0 -3.409208 3.887738 0.837253 9 7 0 8.706349 0.914328 -1.583937 10 6 0 -1.583664 -0.183002 -0.173415 11 6 0 -0.891259 -1.541638 0.239993 12 6 0 -1.469502 0.832023 0.997817 13 6 0 -3.071632 -0.468209 -0.486421 14 6 0 -0.811976 -2.510821 -0.952236 15 6 0 0.477513 -1.353438 0.849378 16 6 0 -3.991404 -0.927878 0.456928 17 6 0 -3.569338 -0.287347 -1.781975 18 6 0 2.666560 -0.965658 1.044887 19 6 0 -5.321074 -1.199096 0.178028 20 6 0 -4.898495 -0.537329 -2.115353 21 6 0 -3.086659 2.749965 1.438188 22 6 0 2.417384 -1.324761 2.345905 23 6 0 -5.748227 -0.992774 -1.122555 24 6 0 3.969659 -0.568296 0.482883 25 6 0 -2.647742 3.867786 -0.287340 26 6 0 5.138750 -0.571256 1.263472 27 6 0 4.066159 -0.185963 -0.865442 28 6 0 6.359542 -0.199131 0.723948 29 6 0 5.282513 0.189617 -1.416244 30 6 0 6.440796 0.184869 -0.624877 31 6 0 7.698968 0.564608 -1.182975 32 1 0 -1.541333 -1.973249 1.001135 33 1 0 -0.417297 1.065807 1.163726 34 1 0 -1.892859 0.421708 1.911106 35 1 0 -0.169868 -2.111052 -1.735768 36 1 0 -1.804126 -2.705999 -1.362136 37 1 0 -0.394137 -3.464558 -0.621316 38 1 0 -1.085651 1.277210 -1.364918 39 1 0 -2.889007 0.048442 -2.552476 40 1 0 -5.988710 -1.554455 0.951445 41 1 0 -5.263505 -0.395419 -3.124305 42 1 0 -3.480145 2.373928 2.369831 43 1 0 3.094714 -1.379011 3.183029 44 1 0 -2.655495 4.650330 -1.030608 45 1 0 5.105166 -0.871761 2.302988 46 1 0 3.172976 -0.178826 -1.475053 47 1 0 7.250144 -0.209720 1.339373 48 1 0 5.341263 0.486253 -2.456050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445662 0.000000 3 F 8.763165 4.690833 0.000000 4 O 4.670266 4.314705 6.325511 0.000000 5 N 5.107548 3.669475 6.285474 2.965705 0.000000 6 N 2.569780 5.366858 8.759235 3.195999 4.858918 7 N 5.977217 4.809078 6.661131 2.814367 1.361285 8 N 7.159947 5.112553 6.694440 4.855528 2.193462 9 N 9.342948 12.902649 15.899905 9.647262 11.176968 10 C 3.894546 2.935505 5.704180 1.412605 2.502900 11 C 2.846534 3.114966 6.380358 2.423984 3.872145 12 C 3.698623 2.990120 6.427879 2.432042 1.460697 13 C 5.035434 2.386890 4.157490 2.437028 2.960382 14 C 3.934552 4.106489 6.373936 2.853922 5.071503 15 C 1.766010 4.169390 7.858501 3.070151 4.339280 16 C 5.240000 1.365749 3.601728 3.759254 3.528483 17 C 6.281515 3.628383 3.624897 2.758766 3.716260 18 C 2.550180 6.297053 10.024019 4.479837 5.725812 19 C 6.537928 2.336155 2.354803 4.889825 4.581744 20 C 7.421084 4.120428 2.365587 4.148686 4.724682 21 C 5.966285 3.934655 6.319046 4.265246 1.345614 22 C 1.721830 6.039268 10.185573 5.217976 5.941990 23 C 7.499959 3.592305 1.356814 5.007929 5.063930 24 C 3.994218 7.684626 11.198849 5.283221 6.690726 25 C 7.102193 5.486097 6.848252 4.079935 2.102365 26 C 4.712754 8.759566 12.494724 6.643027 7.794186 27 C 5.001130 8.144065 11.175511 5.030356 6.820710 28 C 6.089486 10.045018 13.615840 7.576001 8.828631 29 C 6.317476 9.511303 12.410897 6.203371 7.978175 30 C 6.787370 10.390807 13.585102 7.392939 8.917774 31 C 8.210414 11.785477 14.856867 8.622197 10.162914 32 H 2.786261 2.332281 6.056367 3.316630 4.114151 33 H 3.295486 3.907043 7.484584 2.636791 2.074722 34 H 3.437402 2.311940 6.363360 3.371179 2.065523 35 H 4.417122 4.974551 6.933349 2.576508 5.252485 36 H 4.792790 3.910117 5.436195 3.151312 5.232325 37 H 3.824601 4.605083 7.052047 3.881168 5.975503 38 H 5.248176 4.667051 6.475358 0.974940 2.479381 39 H 6.510479 4.513169 4.498491 2.342467 3.915404 40 H 6.927079 2.561042 2.618206 5.860546 5.279539 41 H 8.374461 5.202448 2.606935 4.760398 5.518478 42 H 5.860729 3.571199 6.348515 4.935872 2.131467 43 H 2.446788 6.840950 11.137682 6.262255 6.766364 44 H 8.036239 6.488950 7.370533 4.676138 3.142566 45 H 4.440372 8.716269 12.714221 7.126660 8.010398 46 H 4.945063 7.550903 10.273590 4.124847 6.200577 47 H 6.779027 10.886626 14.596621 8.605344 9.714309 48 H 7.141610 10.002121 12.549466 6.365402 8.307100 6 7 8 9 10 6 N 0.000000 7 N 5.153508 0.000000 8 N 6.993059 2.254192 0.000000 9 N 7.619627 10.805446 12.707874 0.000000 10 C 3.267159 3.009574 4.574383 10.444045 0.000000 11 C 2.506063 4.500004 6.014558 10.073359 1.579944 12 C 3.619853 2.449430 3.622932 10.498580 1.554057 13 C 4.710717 3.489015 4.565123 11.909526 1.547051 14 C 3.044339 5.447336 7.133683 10.135542 2.573093 15 C 1.296634 4.933749 6.525081 8.875671 2.581565 16 C 5.552080 4.379665 4.865568 12.991989 2.597957 17 C 5.548160 3.791455 4.931261 12.335954 2.557588 18 C 1.383402 6.070139 7.779044 6.850118 4.490124 19 C 6.879366 5.319759 5.474092 14.294743 3.888983 20 C 6.879342 4.828151 5.524226 13.692388 3.858079 21 C 6.089360 2.206118 1.326532 12.311695 3.668590 22 C 2.315570 6.552542 7.962120 7.746500 4.864049 23 C 7.426143 5.478623 5.755975 14.587141 4.347434 24 C 2.466372 6.797982 8.627253 5.376444 5.605228 25 C 6.450409 1.324067 1.358285 11.803367 4.189764 26 C 3.756285 7.951755 9.650486 4.800257 6.885218 27 C 2.854342 6.659993 8.681897 4.822680 5.692048 28 C 4.896231 8.828775 10.589798 3.474712 7.993750 29 C 4.241193 7.679762 9.710838 3.503710 6.987693 30 C 5.097687 8.713302 10.624106 2.566055 8.045564 31 C 6.493283 9.855263 11.769286 1.139251 9.367251 32 H 3.338540 4.989489 6.153615 10.956080 2.141575 33 H 3.006814 2.750436 4.125701 9.529613 2.169765 34 H 4.094063 3.318947 3.932663 11.171446 2.192373 35 H 2.836320 5.369417 7.286923 9.378870 2.856072 36 H 4.087583 5.594703 7.133790 11.118725 2.797709 37 H 3.254332 6.443701 8.079253 10.144955 3.519119 38 H 3.830379 1.968806 4.130778 9.801169 1.949337 39 H 5.342657 3.644437 5.147918 11.667910 2.723494 40 H 7.599503 6.149884 6.023647 15.115152 4.748750 41 H 7.619379 5.404750 6.121910 14.115417 4.721663 42 H 6.429999 3.233519 2.155330 12.894703 4.074633 43 H 3.359185 7.412455 8.691508 7.711927 5.880763 44 H 7.156196 2.104320 2.153726 11.973111 5.024410 45 H 4.117033 8.331678 9.863862 5.591674 7.165710 46 H 2.483615 5.954311 8.075200 5.641371 4.931521 47 H 5.856948 9.757900 11.430796 3.453948 8.962445 48 H 4.869253 7.845749 9.949206 3.502518 7.322086 11 12 13 14 15 11 C 0.000000 12 C 2.557915 0.000000 13 C 2.536525 2.541729 0.000000 14 C 1.538509 3.925513 3.081443 0.000000 15 C 1.510068 2.930724 3.894153 2.499625 0.000000 16 C 3.167753 3.122467 1.395415 3.821022 4.506255 17 C 3.582417 3.659173 1.399601 3.638042 4.943438 18 C 3.692923 4.510086 5.959799 4.298399 2.231709 19 C 4.443471 4.430813 2.456761 4.830122 5.839362 20 C 4.755442 4.829590 2.448596 4.684778 6.193313 21 C 4.967223 2.547081 3.749799 6.210006 5.466986 22 C 3.927978 4.645098 6.235788 4.765840 2.450207 23 C 5.074242 5.112079 2.800713 5.167209 6.540523 24 C 4.963357 5.640082 7.108400 5.356959 3.598034 25 C 5.711845 3.500820 4.361212 6.670738 6.190358 26 C 6.192750 6.760825 8.395422 6.639459 4.744514 27 C 5.256979 5.928876 7.153418 5.404507 4.145116 28 C 7.389902 7.901406 9.512331 7.719078 5.995534 29 C 6.622373 7.199311 8.431432 6.682100 5.531915 30 C 7.582074 8.100911 9.535825 7.744456 6.332500 31 C 8.958410 9.428054 10.842404 9.052495 7.743305 32 H 1.090056 2.806193 2.611472 2.153277 2.117294 33 H 2.806545 1.090558 3.481622 4.174366 2.598509 34 H 2.765962 1.087053 2.815954 4.238721 3.145961 35 H 2.179053 4.221756 3.560904 1.089055 2.770570 36 H 2.180798 4.266023 2.716828 1.091088 3.453417 37 H 2.164857 4.715783 4.020607 1.092571 2.716531 38 H 3.249528 2.434759 2.786103 3.820260 3.777155 39 H 3.783813 3.903022 2.137490 3.663967 4.987117 40 H 5.146877 5.110838 3.428809 5.597965 6.470152 41 H 5.634612 5.735238 3.430456 5.385993 7.047499 42 H 5.154629 2.881420 4.050038 6.481977 5.645184 43 H 4.957407 5.522308 7.233136 5.800314 3.506611 44 H 6.562577 4.483364 5.164179 7.395051 7.028180 45 H 6.376660 6.916112 8.648912 6.949501 4.874440 46 H 4.616995 5.356259 6.329002 4.646652 3.748094 47 H 8.322565 8.788295 10.485200 8.691624 6.885980 48 H 7.086982 7.644297 8.692942 7.007586 6.161687 16 17 18 19 20 16 C 0.000000 17 C 2.366666 0.000000 18 C 6.683981 6.880238 0.000000 19 C 1.385413 2.782351 8.037925 0.000000 20 C 2.755353 1.392942 8.209789 2.424067 0.000000 21 C 3.912539 4.452830 6.860034 4.709108 5.168820 22 C 6.693154 7.345506 1.372477 8.037364 8.604937 23 C 2.363347 2.383279 8.689487 1.384393 1.383879 24 C 7.969222 7.876865 1.473707 9.317112 9.240993 25 C 5.035648 4.510920 7.306081 5.747744 5.273760 26 C 9.172644 9.229634 2.512977 10.534718 10.590745 27 C 8.198989 7.690977 2.493222 9.499232 9.058187 28 C 10.380002 10.240610 3.785325 11.736045 11.615481 29 C 9.526967 8.872233 3.772934 10.812321 10.230842 30 C 10.547004 10.087846 4.284470 11.870198 11.459607 31 C 11.898806 11.316332 5.712286 13.209257 12.679892 32 H 2.718788 3.834159 4.327068 3.945030 4.800510 33 H 4.153141 4.521454 3.694746 5.490758 5.779579 34 H 2.887890 4.117304 4.843905 4.169320 5.115268 35 H 4.562012 3.858035 4.133919 5.570386 4.998060 36 H 3.354831 3.023594 5.367455 4.124534 3.852997 37 H 4.531852 4.639364 4.288192 5.481421 5.575846 38 H 4.077369 2.964875 4.991663 5.143110 4.288763 39 H 3.350372 1.081331 6.695800 3.863541 2.138281 40 H 2.150902 3.864002 8.675777 1.081755 3.410039 41 H 3.837575 2.164192 8.977375 3.399207 1.082291 42 H 3.850001 4.932326 7.119712 4.578157 5.532089 43 H 7.605801 8.381682 2.219421 8.938003 9.626664 44 H 5.925691 5.077432 8.010697 6.540787 5.754956 45 H 9.282169 9.606013 2.745621 10.645613 10.941060 46 H 7.458013 6.750169 2.688058 8.713352 8.104761 47 H 11.298976 11.260997 4.654827 12.663456 12.634552 48 H 9.878455 8.969485 4.638819 11.111445 10.296428 21 22 23 24 25 21 C 0.000000 22 C 6.908099 0.000000 23 C 5.258274 8.877930 0.000000 24 C 7.855895 2.540206 9.858749 0.000000 25 C 2.102289 7.716996 5.825430 8.003878 0.000000 26 C 8.872338 3.024113 11.153343 1.405738 9.096129 27 C 8.067787 3.785243 9.850849 1.404803 7.864067 28 C 9.921594 4.408900 12.273448 2.430213 9.934470 29 C 9.205770 4.965487 11.097816 2.429958 8.814324 30 C 10.080096 5.224210 12.255888 2.810855 9.812203 31 C 11.312649 6.627053 13.537213 4.238667 10.898053 32 H 4.988767 4.230884 4.813455 5.710824 6.082927 33 H 3.168155 3.892015 6.154970 4.730668 3.864138 34 H 2.658870 4.670909 5.105656 6.114658 4.156738 35 H 6.497011 4.896139 5.722296 4.943500 6.632066 36 H 6.265321 5.786063 4.306794 6.427321 6.714277 37 H 7.078949 4.613868 5.918381 5.352598 7.678121 38 H 3.745723 5.728151 5.191453 5.690028 3.211290 39 H 4.823141 7.351028 3.362133 7.525628 4.447070 40 H 5.214101 8.524065 2.162128 10.018043 6.488247 41 H 5.953859 9.475385 2.144479 9.914283 5.750260 42 H 1.078978 6.961445 5.354965 8.229024 3.159915 43 H 7.635593 1.078191 9.843010 2.951877 8.517520 44 H 3.145193 8.534439 6.435687 8.568394 1.079297 45 H 8.998376 2.726027 11.381789 2.166622 9.448846 46 H 7.499854 4.060025 8.965190 2.149396 7.187941 47 H 10.752628 5.060830 13.252620 3.409360 10.827761 48 H 9.556116 5.906573 11.266877 3.410381 8.942163 26 27 28 29 30 26 C 0.000000 27 C 2.414783 0.000000 28 C 1.385604 2.790330 0.000000 29 C 2.789350 1.387069 2.427249 0.000000 30 C 2.415142 2.415427 1.404773 1.402819 0.000000 31 C 3.718871 3.723102 2.452287 2.456479 1.427821 32 H 6.830659 6.174339 8.102355 7.555566 8.427085 33 H 5.793063 5.077975 6.907896 6.317577 7.142029 34 H 7.130843 6.602149 8.360437 7.912716 8.714189 35 H 6.288707 4.733641 7.234558 5.926519 7.085633 36 H 7.723630 6.407615 8.790995 7.655584 8.768090 37 H 6.521998 5.541030 7.621346 6.797738 7.748201 38 H 7.004885 5.378800 7.872346 6.460573 7.641221 39 H 8.910127 7.160682 9.814882 8.251345 9.527826 40 H 11.175169 10.308940 12.424492 11.648528 12.649215 41 H 11.291165 9.601508 12.245113 10.699450 11.982258 42 H 9.175156 8.600392 10.302864 9.792331 10.591757 43 H 2.918090 4.330957 4.254210 5.329200 5.304916 44 H 9.658054 8.282369 10.385886 9.113652 10.141373 45 H 1.082601 3.404233 2.125855 3.871777 3.387148 46 H 3.393786 1.081412 3.871721 2.142278 3.396133 47 H 2.143468 3.872924 1.082605 3.409468 2.160793 48 H 3.872232 2.146578 3.408669 1.082885 2.157080 31 32 33 34 35 31 C 0.000000 32 H 9.828236 0.000000 33 H 8.463567 3.244342 0.000000 34 H 10.079528 2.586007 1.775028 0.000000 35 H 8.329665 3.064400 4.308216 4.762694 0.000000 36 H 10.051754 2.488179 4.746556 4.528193 1.778865 37 H 9.058034 2.484434 4.869406 4.874668 1.767562 38 H 8.815352 4.046151 2.624010 3.480776 3.529378 39 H 10.688647 4.304836 4.577613 4.588595 3.567092 40 H 14.014232 4.467328 6.160478 4.647813 6.433494 41 H 13.142150 5.776103 6.633862 6.114271 5.551267 42 H 11.868809 4.952804 3.542162 2.557552 6.923072 43 H 6.636173 5.158169 4.731695 5.453096 5.948777 44 H 11.132441 7.017202 4.761663 5.207354 7.238223 45 H 4.576341 6.861781 5.962355 7.127340 6.758208 46 H 4.595934 5.619268 4.626265 6.122858 3.869893 47 H 2.676428 8.972988 7.774798 9.182597 8.253977 48 H 2.680603 8.085259 6.826395 8.450369 6.134930 36 37 38 39 40 36 H 0.000000 37 H 1.764169 0.000000 38 H 4.047489 4.849278 0.000000 39 H 3.190740 4.721750 2.484404 0.000000 40 H 4.918278 6.117297 6.117504 4.945190 0.000000 41 H 4.517889 6.276568 4.831935 2.482386 4.298956 42 H 6.522444 7.249712 4.569983 5.475988 4.872054 43 H 6.813080 5.567282 6.724194 8.410622 9.355177 44 H 7.412848 8.434018 3.735520 4.852626 7.316981 45 H 8.033422 6.746590 7.509848 9.398357 11.196733 46 H 5.583090 4.924346 4.502008 6.161179 9.576886 47 H 9.772889 8.536586 8.888736 10.863496 13.312628 48 H 7.902133 7.202080 6.566689 8.242471 12.005990 41 42 43 44 45 41 H 0.000000 42 H 6.405871 0.000000 43 H 10.517116 7.614106 0.000000 44 H 6.053500 4.174331 9.336626 0.000000 45 H 11.712888 9.178591 2.252485 10.091294 0.000000 46 H 8.598904 8.097142 4.810852 7.582173 4.299664 47 H 13.287224 11.084954 4.694029 11.285326 2.442905 48 H 10.662318 10.230820 6.350229 9.127955 4.954633 46 47 48 46 H 0.000000 47 H 4.954317 0.000000 48 H 2.471064 4.305048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2677160 0.0615802 0.0587589 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 3071.9105381005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.18D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000744 -0.000736 -0.000318 Rot= 1.000000 -0.000155 -0.000018 0.000034 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3713 2967. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3561. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-15 for 3556 229. Error on total polarization charges = 0.02173 SCF Done: E(RB3LYP) = -1795.82345545 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 0.000147078 -0.001977580 -0.001753943 2 9 0.000067211 0.000195023 -0.000131343 3 9 -0.000163652 0.000388307 0.000114351 4 8 0.000814020 0.000807732 0.000025688 5 7 0.001455505 0.001646732 0.000587841 6 7 0.000388477 -0.000706337 -0.000608520 7 7 -0.001296150 -0.000507341 -0.000620838 8 7 -0.001463442 -0.001186937 -0.000714837 9 7 0.038146104 0.011235254 -0.016914803 10 6 -0.003386222 -0.004408260 0.006120751 11 6 -0.001170241 0.005225963 -0.004596602 12 6 0.000365879 0.000853418 -0.002425387 13 6 0.000546756 0.000922924 -0.002908168 14 6 0.000780688 -0.002409043 0.001487196 15 6 -0.000242291 -0.000104578 0.002776048 16 6 0.000125250 -0.000161400 0.000372877 17 6 -0.000575201 0.000277703 -0.000373185 18 6 -0.000188128 -0.000352595 -0.000037312 19 6 0.000041529 0.000376366 0.000273609 20 6 -0.000098452 -0.000829221 -0.000003797 21 6 0.000506632 -0.000826894 -0.000375517 22 6 -0.000741842 0.002058594 0.001226870 23 6 0.000395287 -0.000333266 -0.000058150 24 6 0.000494375 -0.001373020 -0.000379534 25 6 0.001685872 0.000657284 0.001226169 26 6 0.000073020 0.000255899 0.000076193 27 6 -0.000435878 0.001060837 0.000574185 28 6 -0.000191964 -0.000380684 -0.000626688 29 6 0.000769062 -0.000229362 0.000085791 30 6 -0.001068366 -0.002009068 -0.000656551 31 6 -0.037313407 -0.008996585 0.017876944 32 1 0.001948789 -0.001664412 0.000900906 33 1 0.000039455 -0.000335940 0.000127523 34 1 0.000233233 0.000524479 0.000400810 35 1 -0.000577326 0.000425783 -0.000260474 36 1 0.000028178 0.000711396 -0.000459986 37 1 0.000035467 0.000107590 0.000054086 38 1 -0.000434815 -0.000113916 -0.000337521 39 1 0.000265533 0.000396600 0.000425465 40 1 -0.000143376 -0.000108383 -0.000177656 41 1 0.000054870 0.000133506 0.000011146 42 1 -0.000143871 0.000683085 0.000196401 43 1 0.000373933 0.000139392 -0.000334356 44 1 0.000006849 -0.000006663 0.000026199 45 1 -0.000292673 0.000206587 0.000056084 46 1 0.000062323 -0.000204284 -0.000100848 47 1 0.000163538 0.000073762 -0.000102234 48 1 -0.000087616 -0.000138448 -0.000064884 ------------------------------------------------------------------- Cartesian Forces: Max 0.038146104 RMS 0.005183176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043132357 RMS 0.002726663 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 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)= 0.00341572 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33727 -0.00099 0.00000 -0.00114 -0.00114 3.33613 R2 3.25379 0.00005 0.00000 0.00005 0.00005 3.25384 R3 2.58089 -0.00013 0.00000 -0.00016 -0.00016 2.58074 R4 2.56401 0.00005 0.00000 0.00006 0.00006 2.56407 R5 2.66944 0.00068 0.00000 0.00079 0.00079 2.67022 R6 1.84237 -0.00002 0.00000 -0.00002 -0.00002 1.84234 R7 2.57246 -0.00021 0.00000 -0.00025 -0.00025 2.57221 R8 2.76032 -0.00002 0.00000 -0.00002 -0.00002 2.76029 R9 2.54284 -0.00031 0.00000 -0.00035 -0.00035 2.54249 R10 2.45028 0.00032 0.00000 0.00037 0.00037 2.45066 R11 2.61425 -0.00002 0.00000 -0.00002 -0.00002 2.61423 R12 2.50212 -0.00037 0.00000 -0.00043 -0.00043 2.50170 R13 2.50678 -0.00041 0.00000 -0.00048 -0.00048 2.50630 R14 2.56679 -0.00014 0.00000 -0.00017 -0.00017 2.56662 R15 2.15287 0.04313 0.00000 0.05000 0.05000 2.20287 R16 2.98566 -0.00080 0.00000 -0.00092 -0.00092 2.98474 R17 2.93674 -0.00012 0.00000 -0.00013 -0.00013 2.93661 R18 2.92350 -0.00023 0.00000 -0.00027 -0.00027 2.92323 R19 2.90736 0.00011 0.00000 0.00012 0.00012 2.90748 R20 2.85361 0.00032 0.00000 0.00037 0.00037 2.85398 R21 2.05991 0.00013 0.00000 0.00015 0.00015 2.06005 R22 2.06086 -0.00001 0.00000 -0.00002 -0.00002 2.06084 R23 2.05423 0.00005 0.00000 0.00005 0.00005 2.05429 R24 2.63695 -0.00000 0.00000 -0.00001 -0.00001 2.63695 R25 2.64486 -0.00006 0.00000 -0.00007 -0.00007 2.64479 R26 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R27 2.06186 0.00002 0.00000 0.00002 0.00002 2.06188 R28 2.06466 -0.00006 0.00000 -0.00007 -0.00007 2.06459 R29 2.61805 -0.00005 0.00000 -0.00005 -0.00005 2.61800 R30 2.63228 -0.00001 0.00000 -0.00001 -0.00001 2.63227 R31 2.04342 -0.00001 0.00000 -0.00002 -0.00002 2.04340 R32 2.59360 0.00008 0.00000 0.00009 0.00009 2.59369 R33 2.78490 0.00021 0.00000 0.00024 0.00024 2.78515 R34 2.61612 0.00000 0.00000 0.00000 0.00000 2.61613 R35 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R36 2.61515 -0.00005 0.00000 -0.00006 -0.00006 2.61510 R37 2.04523 -0.00001 0.00000 -0.00001 -0.00001 2.04522 R38 2.03897 -0.00002 0.00000 -0.00002 -0.00002 2.03895 R39 2.03749 -0.00003 0.00000 -0.00004 -0.00004 2.03745 R40 2.65646 -0.00014 0.00000 -0.00017 -0.00017 2.65629 R41 2.65469 -0.00017 0.00000 -0.00020 -0.00020 2.65450 R42 2.03958 -0.00002 0.00000 -0.00002 -0.00002 2.03955 R43 2.61841 0.00017 0.00000 0.00020 0.00020 2.61861 R44 2.04582 0.00001 0.00000 0.00001 0.00001 2.04583 R45 2.62118 0.00023 0.00000 0.00027 0.00027 2.62145 R46 2.04357 0.00000 0.00000 0.00000 0.00000 2.04358 R47 2.65464 -0.00041 0.00000 -0.00047 -0.00047 2.65416 R48 2.04583 0.00004 0.00000 0.00005 0.00005 2.04588 R49 2.65094 -0.00042 0.00000 -0.00049 -0.00049 2.65046 R50 2.04636 0.00002 0.00000 0.00002 0.00002 2.04638 R51 2.69819 0.00098 0.00000 0.00114 0.00114 2.69933 A1 1.55765 0.00019 0.00000 0.00022 0.00022 1.55786 A2 1.88602 0.00007 0.00000 0.00008 0.00008 1.88610 A3 2.10154 0.00017 0.00000 0.00020 0.00020 2.10174 A4 1.90543 0.00010 0.00000 0.00011 0.00011 1.90554 A5 2.27441 -0.00025 0.00000 -0.00029 -0.00029 2.27412 A6 1.96729 -0.00022 0.00000 -0.00026 -0.00026 1.96703 A7 1.79848 -0.00012 0.00000 -0.00014 -0.00014 1.79833 A8 1.79893 -0.00002 0.00000 -0.00003 -0.00003 1.79890 A9 1.88606 -0.00067 0.00000 -0.00078 -0.00078 1.88528 A10 1.92050 -0.00092 0.00000 -0.00107 -0.00107 1.91943 A11 1.93339 -0.00064 0.00000 -0.00074 -0.00074 1.93265 A12 1.90950 0.00069 0.00000 0.00080 0.00080 1.91030 A13 1.89222 0.00094 0.00000 0.00108 0.00108 1.89330 A14 1.92149 0.00063 0.00000 0.00073 0.00073 1.92222 A15 1.94070 0.00031 0.00000 0.00036 0.00036 1.94106 A16 1.97758 0.00021 0.00000 0.00024 0.00024 1.97782 A17 1.83573 0.00101 0.00000 0.00117 0.00117 1.83690 A18 1.92252 -0.00007 0.00000 -0.00009 -0.00009 1.92244 A19 1.89906 -0.00049 0.00000 -0.00057 -0.00057 1.89849 A20 1.88403 -0.00100 0.00000 -0.00115 -0.00115 1.88287 A21 1.95835 0.00021 0.00000 0.00024 0.00024 1.95859 A22 1.88397 0.00003 0.00000 0.00003 0.00003 1.88400 A23 1.87495 -0.00027 0.00000 -0.00031 -0.00031 1.87464 A24 1.90239 -0.00016 0.00000 -0.00019 -0.00019 1.90220 A25 1.93697 0.00037 0.00000 0.00043 0.00043 1.93740 A26 1.90589 -0.00020 0.00000 -0.00023 -0.00023 1.90566 A27 2.16267 -0.00070 0.00000 -0.00081 -0.00081 2.16186 A28 2.10074 0.00048 0.00000 0.00055 0.00055 2.10129 A29 2.01967 0.00022 0.00000 0.00025 0.00025 2.01993 A30 1.93550 -0.00023 0.00000 -0.00027 -0.00027 1.93523 A31 1.93580 -0.00021 0.00000 -0.00024 -0.00024 1.93556 A32 1.91229 0.00013 0.00000 0.00016 0.00016 1.91245 A33 1.90870 -0.00031 0.00000 -0.00035 -0.00035 1.90835 A34 1.88900 0.00029 0.00000 0.00034 0.00034 1.88934 A35 1.88115 0.00035 0.00000 0.00040 0.00040 1.88155 A36 1.97561 0.00019 0.00000 0.00022 0.00022 1.97583 A37 2.10239 -0.00005 0.00000 -0.00006 -0.00006 2.10233 A38 2.20450 -0.00015 0.00000 -0.00017 -0.00017 2.20432 A39 2.08805 -0.00013 0.00000 -0.00016 -0.00016 2.08789 A40 2.02872 0.00026 0.00000 0.00030 0.00030 2.02902 A41 2.16640 -0.00012 0.00000 -0.00014 -0.00014 2.16626 A42 2.13847 -0.00012 0.00000 -0.00014 -0.00014 2.13833 A43 2.06687 -0.00044 0.00000 -0.00051 -0.00051 2.06635 A44 2.07778 0.00056 0.00000 0.00065 0.00065 2.07843 A45 1.99540 0.00007 0.00000 0.00008 0.00008 1.99548 A46 2.08272 0.00001 0.00000 0.00001 0.00001 2.08274 A47 2.20506 -0.00008 0.00000 -0.00009 -0.00009 2.20497 A48 2.04439 -0.00009 0.00000 -0.00010 -0.00010 2.04429 A49 2.10915 0.00028 0.00000 0.00032 0.00032 2.10947 A50 2.12965 -0.00019 0.00000 -0.00022 -0.00022 2.12943 A51 2.06379 -0.00008 0.00000 -0.00009 -0.00009 2.06370 A52 2.11928 -0.00005 0.00000 -0.00005 -0.00005 2.11923 A53 2.10001 0.00013 0.00000 0.00015 0.00015 2.10016 A54 1.92580 -0.00002 0.00000 -0.00002 -0.00002 1.92578 A55 2.14133 0.00068 0.00000 0.00078 0.00078 2.14212 A56 2.21605 -0.00066 0.00000 -0.00077 -0.00077 2.21528 A57 1.92855 -0.00019 0.00000 -0.00022 -0.00022 1.92833 A58 2.09536 0.00063 0.00000 0.00073 0.00073 2.09610 A59 2.25894 -0.00042 0.00000 -0.00048 -0.00048 2.25846 A60 2.06672 -0.00013 0.00000 -0.00015 -0.00015 2.06657 A61 2.08283 -0.00005 0.00000 -0.00006 -0.00006 2.08277 A62 2.13360 0.00019 0.00000 0.00022 0.00022 2.13382 A63 2.12122 0.00009 0.00000 0.00011 0.00011 2.12133 A64 2.09456 0.00002 0.00000 0.00002 0.00002 2.09458 A65 2.06736 -0.00011 0.00000 -0.00013 -0.00013 2.06724 A66 1.99586 0.00009 0.00000 0.00010 0.00010 1.99596 A67 2.12747 -0.00003 0.00000 -0.00004 -0.00004 2.12743 A68 2.15976 -0.00004 0.00000 -0.00005 -0.00005 2.15971 A69 2.11291 -0.00005 0.00000 -0.00006 -0.00006 2.11285 A70 2.10363 -0.00023 0.00000 -0.00027 -0.00027 2.10336 A71 2.06663 0.00028 0.00000 0.00033 0.00033 2.06695 A72 2.11188 0.00002 0.00000 0.00002 0.00002 2.11190 A73 2.07843 0.00004 0.00000 0.00005 0.00005 2.07848 A74 2.09284 -0.00006 0.00000 -0.00007 -0.00007 2.09277 A75 2.09237 0.00015 0.00000 0.00017 0.00017 2.09254 A76 2.09534 0.00011 0.00000 0.00013 0.00013 2.09547 A77 2.09546 -0.00025 0.00000 -0.00029 -0.00029 2.09516 A78 2.09339 0.00006 0.00000 0.00007 0.00007 2.09346 A79 2.09792 -0.00014 0.00000 -0.00017 -0.00017 2.09775 A80 2.09187 0.00009 0.00000 0.00010 0.00010 2.09198 A81 2.08843 -0.00006 0.00000 -0.00007 -0.00007 2.08836 A82 2.09321 0.00023 0.00000 0.00027 0.00027 2.09348 A83 2.10154 -0.00017 0.00000 -0.00020 -0.00020 2.10134 A84 3.11174 0.00276 0.00000 0.00320 0.00320 3.11494 A85 3.08245 0.00411 0.00000 0.00477 0.00477 3.08722 D1 -0.01420 0.00121 0.00000 0.00141 0.00141 -0.01279 D2 3.09011 0.00098 0.00000 0.00113 0.00113 3.09125 D3 0.02004 -0.00123 0.00000 -0.00143 -0.00143 0.01861 D4 3.13647 -0.00026 0.00000 -0.00030 -0.00030 3.13618 D5 -2.75890 -0.00017 0.00000 -0.00020 -0.00020 -2.75910 D6 -0.67493 -0.00028 0.00000 -0.00032 -0.00032 -0.67526 D7 1.45383 -0.00053 0.00000 -0.00062 -0.00062 1.45321 D8 -3.10120 0.00016 0.00000 0.00019 0.00019 -3.10101 D9 -0.01777 0.00049 0.00000 0.00056 0.00056 -0.01721 D10 -0.97978 0.00016 0.00000 0.00019 0.00019 -0.97960 D11 1.11668 0.00011 0.00000 0.00013 0.00013 1.11680 D12 -3.11327 -0.00025 0.00000 -0.00029 -0.00029 -3.11355 D13 2.23388 -0.00026 0.00000 -0.00030 -0.00030 2.23358 D14 -1.95284 -0.00031 0.00000 -0.00036 -0.00036 -1.95320 D15 0.10040 -0.00067 0.00000 -0.00078 -0.00078 0.09962 D16 0.00689 0.00015 0.00000 0.00018 0.00018 0.00707 D17 -3.13784 -0.00014 0.00000 -0.00016 -0.00016 -3.13799 D18 3.08269 0.00054 0.00000 0.00063 0.00063 3.08332 D19 -0.06204 0.00025 0.00000 0.00029 0.00029 -0.06175 D20 0.00413 -0.00084 0.00000 -0.00097 -0.00097 0.00315 D21 -3.09758 -0.00059 0.00000 -0.00069 -0.00069 -3.09827 D22 0.01202 -0.00014 0.00000 -0.00016 -0.00016 0.01186 D23 -3.13183 -0.00001 0.00000 -0.00002 -0.00002 -3.13184 D24 0.02345 -0.00098 0.00000 -0.00114 -0.00114 0.02231 D25 -3.13285 0.00003 0.00000 0.00003 0.00003 -3.13282 D26 0.00695 -0.00070 0.00000 -0.00081 -0.00081 0.00613 D27 -3.13134 -0.00040 0.00000 -0.00047 -0.00047 -3.13180 D28 -0.01961 0.00108 0.00000 0.00125 0.00125 -0.01836 D29 3.13700 0.00005 0.00000 0.00005 0.00005 3.13705 D30 -0.91723 -0.00020 0.00000 -0.00023 -0.00023 -0.91746 D31 1.25934 0.00010 0.00000 0.00012 0.00012 1.25946 D32 -2.96995 -0.00036 0.00000 -0.00042 -0.00042 -2.97037 D33 -3.00813 0.00092 0.00000 0.00106 0.00106 -3.00707 D34 -0.83157 0.00122 0.00000 0.00141 0.00141 -0.83016 D35 1.22232 0.00075 0.00000 0.00087 0.00087 1.22320 D36 1.17927 -0.00082 0.00000 -0.00095 -0.00095 1.17832 D37 -2.92735 -0.00051 0.00000 -0.00060 -0.00060 -2.92795 D38 -0.87346 -0.00098 0.00000 -0.00113 -0.00113 -0.87459 D39 1.13870 -0.00015 0.00000 -0.00017 -0.00017 1.13852 D40 -0.94703 -0.00021 0.00000 -0.00024 -0.00024 -0.94727 D41 -3.04666 -0.00009 0.00000 -0.00011 -0.00011 -3.04677 D42 -3.07487 -0.00111 0.00000 -0.00128 -0.00128 -3.07616 D43 1.12259 -0.00117 0.00000 -0.00135 -0.00135 1.12124 D44 -0.97704 -0.00105 0.00000 -0.00122 -0.00122 -0.97826 D45 -0.99711 0.00085 0.00000 0.00098 0.00098 -0.99614 D46 -3.08284 0.00079 0.00000 0.00091 0.00091 -3.08193 D47 1.10071 0.00090 0.00000 0.00105 0.00105 1.10176 D48 -3.10283 0.00024 0.00000 0.00028 0.00028 -3.10255 D49 0.05486 0.00009 0.00000 0.00010 0.00010 0.05496 D50 1.11364 0.00086 0.00000 0.00100 0.00100 1.11464 D51 -2.01186 0.00071 0.00000 0.00082 0.00082 -2.01104 D52 -0.97464 -0.00093 0.00000 -0.00108 -0.00108 -0.97572 D53 2.18304 -0.00108 0.00000 -0.00125 -0.00125 2.18179 D54 1.12640 -0.00055 0.00000 -0.00063 -0.00063 1.12577 D55 -0.99801 0.00014 0.00000 0.00017 0.00017 -0.99784 D56 -3.07263 -0.00024 0.00000 -0.00028 -0.00028 -3.07292 D57 -1.08084 -0.00099 0.00000 -0.00114 -0.00114 -1.08198 D58 3.07794 -0.00030 0.00000 -0.00034 -0.00034 3.07759 D59 1.00331 -0.00068 0.00000 -0.00079 -0.00079 1.00252 D60 3.14030 0.00056 0.00000 0.00065 0.00065 3.14095 D61 1.01589 0.00125 0.00000 0.00145 0.00145 1.01733 D62 -1.05874 0.00086 0.00000 0.00100 0.00100 -1.05774 D63 1.93202 0.00025 0.00000 0.00029 0.00029 1.93231 D64 -1.25210 -0.00001 0.00000 -0.00001 -0.00001 -1.25211 D65 -2.16480 0.00075 0.00000 0.00087 0.00087 -2.16393 D66 0.93427 0.00049 0.00000 0.00057 0.00057 0.93484 D67 -0.09351 -0.00047 0.00000 -0.00055 -0.00055 -0.09406 D68 3.00555 -0.00073 0.00000 -0.00085 -0.00085 3.00470 D69 0.00812 0.00002 0.00000 0.00003 0.00003 0.00815 D70 -3.12829 -0.00016 0.00000 -0.00018 -0.00018 -3.12848 D71 3.13430 0.00017 0.00000 0.00020 0.00020 3.13450 D72 -0.00211 -0.00001 0.00000 -0.00001 -0.00001 -0.00212 D73 3.13538 -0.00005 0.00000 -0.00006 -0.00006 3.13532 D74 0.00654 -0.00014 0.00000 -0.00016 -0.00016 0.00638 D75 0.00861 -0.00018 0.00000 -0.00021 -0.00021 0.00840 D76 -3.12023 -0.00027 0.00000 -0.00031 -0.00031 -3.12054 D77 -3.13926 -0.00005 0.00000 -0.00006 -0.00006 -3.13932 D78 0.00454 -0.00007 0.00000 -0.00008 -0.00008 0.00446 D79 -0.00268 0.00012 0.00000 0.00014 0.00014 -0.00254 D80 3.14112 0.00010 0.00000 0.00012 0.00012 3.14124 D81 -0.01002 0.00025 0.00000 0.00029 0.00029 -0.00974 D82 -3.13696 -0.00008 0.00000 -0.00009 -0.00009 -3.13705 D83 3.11874 0.00033 0.00000 0.00038 0.00038 3.11912 D84 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D85 -0.02252 0.00106 0.00000 0.00123 0.00123 -0.02129 D86 -3.13592 -0.00005 0.00000 -0.00006 -0.00006 -3.13598 D87 3.12151 0.00093 0.00000 0.00108 0.00108 3.12258 D88 0.00811 -0.00019 0.00000 -0.00021 -0.00021 0.00789 D89 -3.09545 -0.00020 0.00000 -0.00024 -0.00024 -3.09569 D90 0.03626 0.00006 0.00000 0.00008 0.00008 0.03633 D91 0.04359 -0.00006 0.00000 -0.00007 -0.00007 0.04352 D92 -3.10789 0.00020 0.00000 0.00024 0.00024 -3.10765 D93 3.13437 0.00023 0.00000 0.00026 0.00026 3.13463 D94 0.00133 -0.00006 0.00000 -0.00007 -0.00007 0.00126 D95 -0.00946 0.00025 0.00000 0.00029 0.00029 -0.00917 D96 3.14068 -0.00003 0.00000 -0.00004 -0.00004 3.14064 D97 -3.12820 -0.00041 0.00000 -0.00047 -0.00047 -3.12867 D98 0.00477 -0.00012 0.00000 -0.00014 -0.00014 0.00463 D99 -0.00109 -0.00009 0.00000 -0.00010 -0.00010 -0.00119 D100 3.13187 0.00020 0.00000 0.00023 0.00023 3.13210 D101 3.13857 0.00011 0.00000 0.00013 0.00013 3.13870 D102 0.00354 0.00002 0.00000 0.00002 0.00002 0.00356 D103 0.00671 -0.00015 0.00000 -0.00018 -0.00018 0.00654 D104 -3.12832 -0.00025 0.00000 -0.00029 -0.00029 -3.12860 D105 -3.13967 -0.00007 0.00000 -0.00008 -0.00008 -3.13975 D106 0.01088 -0.00028 0.00000 -0.00032 -0.00032 0.01056 D107 -0.00766 0.00019 0.00000 0.00022 0.00022 -0.00744 D108 -3.14029 -0.00001 0.00000 -0.00002 -0.00002 -3.14031 D109 -0.00345 0.00012 0.00000 0.00014 0.00014 -0.00331 D110 -3.13898 -0.00006 0.00000 -0.00007 -0.00007 -3.13905 D111 3.13172 0.00021 0.00000 0.00024 0.00024 3.13196 D112 -0.00382 0.00003 0.00000 0.00004 0.00004 -0.00378 D113 0.00533 -0.00019 0.00000 -0.00022 -0.00022 0.00511 D114 -3.13681 -0.00010 0.00000 -0.00011 -0.00011 -3.13692 D115 3.13790 0.00001 0.00000 0.00002 0.00002 3.13791 D116 -0.00425 0.00011 0.00000 0.00013 0.00013 -0.00412 D117 0.00095 -0.00012 0.00000 -0.00014 -0.00014 0.00082 D118 -3.13826 -0.00025 0.00000 -0.00029 -0.00029 -3.13855 D119 3.13649 0.00006 0.00000 0.00007 0.00007 3.13656 D120 -0.00273 -0.00007 0.00000 -0.00008 -0.00008 -0.00281 D121 -0.00189 0.00015 0.00000 0.00018 0.00018 -0.00171 D122 3.13732 0.00029 0.00000 0.00033 0.00033 3.13765 D123 3.14026 0.00006 0.00000 0.00007 0.00007 3.14032 D124 -0.00373 0.00019 0.00000 0.00022 0.00022 -0.00350 Item Value Threshold Converged? Maximum Force 0.043132 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.041442 0.001800 NO RMS Displacement 0.003416 0.001200 NO Predicted change in Energy=-7.229335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746274 -1.684076 2.563170 2 9 0 -3.590342 -1.140384 1.744568 3 9 0 -7.044872 -1.255568 -1.426754 4 8 0 -0.919295 0.316320 -1.313533 5 7 0 -2.168302 2.082135 0.714406 6 7 0 1.554509 -0.999867 0.221939 7 7 0 -1.865466 2.803358 -0.399538 8 7 0 -3.407542 3.887419 0.836316 9 7 0 8.728279 0.922071 -1.596486 10 6 0 -1.584795 -0.184726 -0.172179 11 6 0 -0.892174 -1.542978 0.240258 12 6 0 -1.469655 0.831140 0.998133 13 6 0 -3.072602 -0.468688 -0.486385 14 6 0 -0.812904 -2.512050 -0.952146 15 6 0 0.476801 -1.355064 0.849756 16 6 0 -3.992683 -0.927756 0.456951 17 6 0 -3.569867 -0.287284 -1.781992 18 6 0 2.665639 -0.966397 1.045367 19 6 0 -5.322501 -1.197934 0.177882 20 6 0 -4.899116 -0.536478 -2.115567 21 6 0 -3.085138 2.750187 1.437793 22 6 0 2.416383 -1.325539 2.346409 23 6 0 -5.749186 -0.991280 -1.122804 24 6 0 3.968831 -0.568474 0.483636 25 6 0 -2.645862 3.866889 -0.288015 26 6 0 5.137710 -0.570767 1.264385 27 6 0 4.065487 -0.185915 -0.864505 28 6 0 6.358447 -0.197939 0.724952 29 6 0 5.281930 0.190293 -1.415039 30 6 0 6.439832 0.186188 -0.623568 31 6 0 7.698259 0.567149 -1.181796 32 1 0 -1.541028 -1.975978 1.001763 33 1 0 -0.417197 1.064098 1.163539 34 1 0 -1.892985 0.422256 1.912110 35 1 0 -0.171566 -2.111484 -1.735902 36 1 0 -1.805199 -2.707182 -1.361750 37 1 0 -0.394469 -3.465633 -0.621664 38 1 0 -1.086157 1.275533 -1.364033 39 1 0 -2.888762 0.048362 -2.551860 40 1 0 -5.990774 -1.552774 0.950985 41 1 0 -5.263892 -0.394101 -3.124530 42 1 0 -3.478996 2.375477 2.369800 43 1 0 3.094003 -1.379448 3.183296 44 1 0 -2.653463 4.649073 -1.031644 45 1 0 5.103806 -0.871217 2.303911 46 1 0 3.172510 -0.179243 -1.474427 47 1 0 7.249067 -0.207895 1.340411 48 1 0 5.340625 0.486990 -2.454843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446567 0.000000 3 F 8.763850 4.690876 0.000000 4 O 4.669533 4.313752 6.325056 0.000000 5 N 5.108525 3.669885 6.285361 2.964904 0.000000 6 N 2.569581 5.367275 8.759733 3.195267 4.858042 7 N 5.977950 4.808896 6.660052 2.813535 1.361155 8 N 7.160850 5.112449 6.693427 4.854479 2.193087 9 N 9.370547 12.929223 15.923668 9.670713 11.199172 10 C 3.894108 2.934181 5.703779 1.413020 2.503032 11 C 2.846110 3.115308 6.381005 2.423220 3.872307 12 C 3.699459 2.990214 6.427866 2.431406 1.460684 13 C 5.035948 2.386709 4.157211 2.436625 2.960803 14 C 3.933704 4.107055 6.375062 2.853349 5.071591 15 C 1.765404 4.169944 7.859259 3.069598 4.339266 16 C 5.240792 1.365667 3.601619 3.758730 3.529035 17 C 6.281762 3.628336 3.624835 2.758499 3.716252 18 C 2.550049 6.297337 10.024421 4.479010 5.724515 19 C 6.538804 2.336276 2.354727 4.889325 4.582104 20 C 7.421455 4.120464 2.365549 4.148433 4.724746 21 C 5.967318 3.935211 6.319113 4.264315 1.345426 22 C 1.721858 6.039639 10.186117 5.217051 5.940960 23 C 7.500492 3.592305 1.356848 5.007398 5.063986 24 C 3.994233 7.684928 11.199256 5.282656 6.689049 25 C 7.102750 5.486001 6.847450 4.079124 2.101965 26 C 4.712855 8.759791 12.495058 6.642282 7.792187 27 C 5.001062 8.144323 11.175883 5.030102 6.818881 28 C 6.089674 10.045209 13.616070 7.575317 8.826341 29 C 6.317561 9.511626 12.411313 6.203337 7.976187 30 C 6.787473 10.390970 13.585323 7.392547 8.915422 31 C 8.211144 11.786085 14.857396 8.622211 10.160698 32 H 2.784772 2.334452 6.058793 3.316893 4.116349 33 H 3.296224 3.907197 7.484420 2.635747 2.074726 34 H 3.438926 2.313209 6.364357 3.371063 2.065306 35 H 4.416688 4.974409 6.933289 2.575214 5.251419 36 H 4.791843 3.910346 5.437424 3.150987 5.232573 37 H 3.823403 4.606457 7.054106 3.880373 5.975725 38 H 5.247858 4.665940 6.474309 0.974926 2.478216 39 H 6.509866 4.512718 4.498816 2.341805 3.914561 40 H 6.928507 2.561623 2.617841 5.860158 5.280135 41 H 8.374728 5.202482 2.607001 4.760245 5.518320 42 H 5.862617 3.572757 6.349313 4.935498 2.131736 43 H 2.447281 6.841605 11.138433 6.261283 6.765340 44 H 8.036771 6.488675 7.369218 4.675419 3.142172 45 H 4.440274 8.716279 12.714399 7.125580 8.008268 46 H 4.945031 7.551284 10.274027 4.124845 6.199120 47 H 6.779422 10.886950 14.596969 8.604671 9.712001 48 H 7.141571 10.002278 12.549661 6.365400 8.304974 6 7 8 9 10 6 N 0.000000 7 N 5.152376 0.000000 8 N 6.991778 2.254001 0.000000 9 N 7.646143 10.825866 12.727528 0.000000 10 C 3.267264 3.009836 4.574039 10.469630 0.000000 11 C 2.506304 4.499697 6.014281 10.099664 1.579455 12 C 3.619479 2.449448 3.622490 10.523221 1.553986 13 C 4.711054 3.488696 4.564799 11.934292 1.546909 14 C 3.044638 5.446726 7.133298 10.160834 2.573053 15 C 1.296832 4.933500 6.524717 8.902603 2.581516 16 C 5.552636 4.379478 4.865410 13.017732 2.597272 17 C 5.548219 3.790544 4.930520 12.358857 2.557836 18 C 1.383389 6.068750 7.777323 6.877594 4.489947 19 C 6.880002 5.319289 5.473702 14.320168 3.888390 20 C 6.879530 4.827244 5.523520 13.715054 3.858135 21 C 6.088311 2.205949 1.326278 12.333114 3.668345 22 C 2.315655 6.551507 7.960742 7.774201 4.863555 23 C 7.426464 5.477743 5.755272 14.611033 4.346995 24 C 2.466482 6.796195 8.624977 5.403794 5.605365 25 C 6.448913 1.323840 1.358196 11.821808 4.189852 26 C 3.756348 7.949707 9.647797 4.827560 6.885116 27 C 2.854451 6.657939 8.679343 4.848202 5.692540 28 C 4.896318 8.826381 10.586647 3.501372 7.993755 29 C 4.241444 7.677540 9.707949 3.527853 6.988366 30 C 5.097842 8.710783 10.620788 2.593277 8.045867 31 C 6.493973 9.852786 11.765873 1.165709 9.368017 32 H 3.338154 4.991088 6.155540 10.982180 2.142111 33 H 3.005692 2.750585 4.125576 9.553933 2.169560 34 H 4.094426 3.318752 3.931738 11.196934 2.192640 35 H 2.836929 5.367572 7.285237 9.403676 2.855669 36 H 4.087864 5.594241 7.133566 11.143641 2.797578 37 H 3.254256 6.443091 8.079089 10.169895 3.518987 38 H 3.829604 1.967695 4.129445 9.823550 1.949746 39 H 5.341854 3.642749 5.146574 11.688958 2.723516 40 H 7.600560 6.149631 6.023449 15.141500 4.748232 41 H 7.619475 5.403575 6.120927 14.136764 4.721860 42 H 6.429808 3.233542 2.154680 12.917484 4.074837 43 H 3.359130 7.411403 8.690125 7.738758 5.880283 44 H 7.154651 2.104082 2.153608 11.989731 5.024574 45 H 4.116875 8.329579 9.861110 5.618344 7.165171 46 H 2.483749 5.952520 8.073063 5.665189 4.932325 47 H 5.857149 9.755500 11.427555 3.477105 8.962455 48 H 4.869351 7.843314 9.946108 3.521687 7.322786 11 12 13 14 15 11 C 0.000000 12 C 2.558182 0.000000 13 C 2.537002 2.542200 0.000000 14 C 1.538575 3.925790 3.081963 0.000000 15 C 1.510262 2.930904 3.894765 2.499761 0.000000 16 C 3.168377 3.122861 1.395412 3.821850 4.507014 17 C 3.582779 3.659352 1.399564 3.638553 4.943862 18 C 3.693058 4.509327 5.959982 4.298763 2.231667 19 C 4.444181 4.431068 2.456643 4.831182 5.840206 20 C 4.755895 4.829773 2.448465 4.685462 6.193844 21 C 4.967339 2.546729 3.750170 6.210153 5.466835 22 C 3.928065 4.644395 6.236013 4.766190 2.450065 23 C 5.074729 5.112140 2.800399 5.168050 6.541119 24 C 4.963694 5.639216 7.108633 5.357607 3.598199 25 C 5.711493 3.500487 4.361041 6.670207 6.189858 26 C 6.193023 6.759698 8.395525 6.640136 4.744588 27 C 5.257426 5.928037 7.153688 5.405302 4.145391 28 C 7.390234 7.900178 9.512377 7.719848 5.995688 29 C 6.622975 7.198472 8.431777 6.683108 5.532331 30 C 7.582514 8.099745 9.535936 7.745363 6.332763 31 C 8.959376 9.427218 10.842878 9.053956 7.744131 32 H 1.090134 2.808028 2.613853 2.152974 2.116666 33 H 2.806224 1.090549 3.481789 4.173912 2.598083 34 H 2.767465 1.087082 2.817455 4.240365 3.146959 35 H 2.178918 4.221258 3.560349 1.089056 2.770952 36 H 2.180691 4.266305 2.717247 1.091100 3.453477 37 H 2.164999 4.716145 4.021489 1.092533 2.716374 38 H 3.248905 2.434006 2.785415 3.819699 3.776737 39 H 3.783471 3.902442 2.137130 3.663875 4.986743 40 H 5.147908 5.111339 3.428849 5.599326 6.471389 41 H 5.635037 5.735312 3.430324 5.386673 7.047975 42 H 5.155666 2.881649 4.051200 6.483155 5.645867 43 H 4.957602 5.521649 7.233468 5.800741 3.506530 44 H 6.562117 4.483081 5.163764 7.394299 7.027652 45 H 6.376652 6.914728 8.648781 6.949942 4.874202 46 H 4.617529 5.355756 6.329410 4.647397 3.748497 47 H 8.323015 8.787085 10.485325 8.692545 6.886242 48 H 7.087462 7.643389 8.693131 7.008442 6.162006 16 17 18 19 20 16 C 0.000000 17 C 2.366821 0.000000 18 C 6.684383 6.880166 0.000000 19 C 1.385385 2.782466 8.038440 0.000000 20 C 2.755461 1.392937 8.209863 2.424187 0.000000 21 C 3.913177 4.452888 6.858458 4.709652 5.169047 22 C 6.693609 7.345533 1.372523 8.037979 8.605136 23 C 2.363253 2.383185 8.689699 1.384395 1.383850 24 C 7.969661 7.876807 1.473836 9.317647 9.241069 25 C 5.035624 4.510311 7.304150 5.747511 5.273210 26 C 9.172975 9.229446 2.513091 10.535171 10.590709 27 C 8.199432 7.690948 2.493259 9.499740 9.058265 28 C 10.380287 10.240320 3.785502 11.736431 11.615329 29 C 9.527477 8.872262 3.773130 10.812887 10.230964 30 C 10.547311 10.087626 4.284662 11.870577 11.459496 31 C 11.899511 11.316402 5.713080 13.210012 12.680054 32 H 2.721434 3.836296 4.326339 3.947615 4.802776 33 H 4.153414 4.521251 3.693339 5.490930 5.779444 34 H 2.889421 4.118467 4.843621 4.170628 5.116461 35 H 4.561880 3.857237 4.134781 5.570393 4.997451 36 H 3.355461 3.024329 5.367768 4.125495 3.853897 37 H 4.533363 4.640196 4.288290 5.483359 5.577055 38 H 4.076561 2.964101 4.990735 5.142192 4.287988 39 H 3.350282 1.081323 6.694860 3.863655 2.138671 40 H 2.151066 3.864120 8.676765 1.081753 3.410031 41 H 3.837676 2.164149 8.977362 3.399339 1.082284 42 H 3.851521 4.933146 7.118904 4.579550 5.533059 43 H 7.606451 8.381770 2.219199 8.938847 9.626967 44 H 5.925407 5.076459 8.008766 6.540199 5.753937 45 H 9.282271 9.605632 2.745478 10.645873 10.940853 46 H 7.458585 6.750253 2.688102 8.713958 8.104926 47 H 11.299365 11.260774 4.655125 12.663963 12.634481 48 H 9.878799 8.969341 4.638896 11.111816 10.296353 21 22 23 24 25 21 C 0.000000 22 C 6.906798 0.000000 23 C 5.258554 8.878270 0.000000 24 C 7.853814 2.540308 9.858968 0.000000 25 C 2.101999 7.715427 5.824886 8.001378 0.000000 26 C 8.869839 3.024248 11.153475 1.405651 9.093225 27 C 8.065526 3.785268 9.851048 1.404699 7.861283 28 C 9.918714 4.409135 12.273482 2.430184 9.931088 29 C 9.203236 4.965642 11.098064 2.430005 8.811211 30 C 10.077121 5.224387 12.255930 2.810919 9.808669 31 C 11.309711 6.627874 13.537576 4.239333 10.894401 32 H 4.991096 4.229923 4.815808 5.710348 6.084676 33 H 3.167969 3.890851 6.154840 4.729143 3.863883 34 H 2.658095 4.670552 5.106767 6.114161 4.156063 35 H 6.495929 4.896983 5.721939 4.944705 6.630193 36 H 6.265666 5.786288 4.307720 6.427981 6.714017 37 H 7.079371 4.614146 5.920013 5.352906 7.677628 38 H 3.744431 5.727193 5.190421 5.689213 3.210237 39 H 4.822422 7.350184 3.362303 7.524712 4.445800 40 H 5.214899 8.525206 2.161999 10.019032 6.488166 41 H 5.953848 9.475514 2.144537 9.914254 5.749429 42 H 1.078967 6.960860 5.356034 8.227672 3.159494 43 H 7.634295 1.078173 9.843534 2.951468 8.515873 44 H 3.144874 8.532911 6.434702 8.565842 1.079284 45 H 8.995751 2.725886 11.381749 2.166384 9.445903 46 H 7.498050 4.060112 8.965473 2.149334 7.185556 47 H 10.749676 5.061225 13.252762 3.409403 10.824290 48 H 9.553437 5.906646 11.266921 3.410349 8.938838 26 27 28 29 30 26 C 0.000000 27 C 2.414528 0.000000 28 C 1.385708 2.790015 0.000000 29 C 2.789145 1.387211 2.426763 0.000000 30 C 2.415133 2.415373 1.404523 1.402563 0.000000 31 C 3.719552 3.723548 2.452784 2.456638 1.428422 32 H 6.830017 6.174164 8.101837 7.555556 8.426791 33 H 5.791368 5.076411 6.906116 6.316063 7.140260 34 H 7.129960 6.601732 8.359433 7.912215 8.713279 35 H 6.289987 4.734951 7.235919 5.928047 7.087113 36 H 7.724302 6.408509 8.791799 7.656735 8.769096 37 H 6.522456 5.541366 7.621881 6.798290 7.748773 38 H 7.003851 5.378178 7.871284 6.460099 7.640385 39 H 8.909057 7.159862 9.813717 8.250619 9.526803 40 H 11.176123 10.309835 12.425375 11.649473 12.650027 41 H 11.291019 9.601478 12.244826 10.699451 11.982016 42 H 9.173327 8.598877 10.300645 9.790499 10.589447 43 H 2.917691 4.330473 4.253940 5.328771 5.304526 44 H 9.655095 8.279453 10.382374 9.110334 10.137647 45 H 1.082605 3.403910 2.126156 3.871579 3.387212 46 H 3.393581 1.081414 3.871409 2.142367 3.396012 47 H 2.143662 3.872637 1.082632 3.408913 2.160411 48 H 3.872039 2.146614 3.408253 1.082897 2.156921 31 32 33 34 35 31 C 0.000000 32 H 9.828523 0.000000 33 H 8.462161 3.245186 0.000000 34 H 10.078949 2.589235 1.774900 0.000000 35 H 8.331641 3.064082 4.307135 4.763519 0.000000 36 H 10.053325 2.488099 4.746176 4.529818 1.778652 37 H 9.059212 2.483784 4.868873 4.876602 1.767748 38 H 8.814816 4.046755 2.623134 3.480254 3.527980 39 H 10.687901 4.306109 4.576521 4.588943 3.565652 40 H 14.015437 4.470114 6.161004 4.649342 6.433872 41 H 13.142130 5.778264 6.633576 6.115324 5.550629 42 H 11.866547 4.956048 3.542513 2.557339 6.923056 43 H 6.636448 5.157369 4.730629 5.452715 5.949649 44 H 11.128468 7.018801 4.761488 5.206726 7.236085 45 H 4.577144 6.860751 5.960483 7.126126 6.759282 46 H 4.596209 5.619361 4.625014 6.122881 3.871016 47 H 2.676564 8.972546 7.773085 9.181561 8.255492 48 H 2.680581 8.085264 6.824826 8.449827 6.136219 36 37 38 39 40 36 H 0.000000 37 H 1.764407 0.000000 38 H 4.047103 4.848525 0.000000 39 H 3.191159 4.721792 2.483196 0.000000 40 H 4.919395 6.119713 6.116690 4.945305 0.000000 41 H 4.518882 6.277733 4.831200 2.482936 4.298918 42 H 6.523764 7.251327 4.569143 5.476000 4.873728 43 H 6.813406 5.567704 6.723159 8.409764 9.356625 44 H 7.412356 8.433244 3.734663 4.851078 7.316513 45 H 8.033814 6.746925 7.508528 9.397088 11.197528 46 H 5.583973 4.924521 4.501645 6.160494 9.577839 47 H 9.773834 8.537344 8.887662 10.862367 13.313668 48 H 7.903188 7.202435 6.566216 8.241639 12.006702 41 42 43 44 45 41 H 0.000000 42 H 6.406565 0.000000 43 H 10.517318 7.613512 0.000000 44 H 6.052117 4.173795 9.334996 0.000000 45 H 11.712590 9.176593 2.251871 10.088347 0.000000 46 H 8.598947 8.096123 4.810513 7.579621 4.299368 47 H 13.287006 11.082635 4.693966 11.281706 2.443456 48 H 10.662110 10.228845 6.349765 9.124356 4.954447 46 47 48 46 H 0.000000 47 H 4.954034 0.000000 48 H 2.470992 4.304529 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675912 0.0615424 0.0587185 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 3071.1112953891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.21D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000342 -0.000033 -0.000355 Rot= 1.000000 -0.000067 -0.000019 -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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3515 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1645 996. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82408788 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000252665 -0.001868395 -0.001514067 2 9 0.000065450 0.000176531 -0.000110358 3 9 -0.000148990 0.000377070 0.000107326 4 8 0.000810890 0.000728244 0.000052293 5 7 0.001548967 0.001350974 0.000615190 6 7 0.000300101 -0.000681334 -0.000521491 7 7 -0.001110896 -0.000533904 -0.000594873 8 7 -0.001437615 -0.000889852 -0.000706835 9 7 -0.016956515 -0.007586275 0.005372470 10 6 -0.003224024 -0.004084353 0.005703508 11 6 -0.001086697 0.004927493 -0.004348360 12 6 0.000327103 0.000792506 -0.002272157 13 6 0.000533167 0.000838856 -0.002683303 14 6 0.000748422 -0.002272090 0.001428247 15 6 -0.000154467 -0.000059242 0.002400027 16 6 0.000104978 -0.000153120 0.000334722 17 6 -0.000494657 0.000270645 -0.000326913 18 6 -0.000113234 -0.000291212 -0.000120417 19 6 0.000031656 0.000362290 0.000267539 20 6 -0.000061447 -0.000792469 -0.000017017 21 6 0.000331849 -0.000884626 -0.000212268 22 6 -0.000728475 0.001949704 0.001161842 23 6 0.000330497 -0.000328099 -0.000062719 24 6 0.000253784 -0.001391836 -0.000267030 25 6 0.001475236 0.000817292 0.001001752 26 6 0.000368613 0.000292855 0.000064901 27 6 -0.000189739 0.001123982 0.000308415 28 6 -0.000250469 -0.000591081 0.000199388 29 6 0.000000673 -0.000223982 -0.000369088 30 6 0.000601811 -0.001312083 -0.001177621 31 6 0.016420500 0.009203160 -0.004020796 32 1 0.001840270 -0.001560901 0.000844564 33 1 0.000044341 -0.000333733 0.000117236 34 1 0.000232088 0.000489304 0.000380422 35 1 -0.000552508 0.000392585 -0.000257709 36 1 0.000031825 0.000674171 -0.000443058 37 1 0.000029657 0.000100954 0.000054926 38 1 -0.000436526 -0.000105895 -0.000334767 39 1 0.000217878 0.000382684 0.000376163 40 1 -0.000129501 -0.000105432 -0.000163635 41 1 0.000043117 0.000126996 0.000012060 42 1 -0.000098647 0.000602024 0.000193051 43 1 0.000332598 0.000111449 -0.000287999 44 1 0.000008182 0.000006149 0.000020052 45 1 -0.000224281 0.000213191 0.000039551 46 1 0.000080717 -0.000193679 -0.000111471 47 1 0.000112122 0.000069435 -0.000103287 48 1 -0.000080468 -0.000136949 -0.000028407 ------------------------------------------------------------------- Cartesian Forces: Max 0.016956515 RMS 0.002532864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019204204 RMS 0.001282579 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 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)= 0.00434706 RMS(Int)= 0.00001669 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33613 -0.00078 0.00000 -0.00203 -0.00203 3.33410 R2 3.25384 -0.00006 0.00000 -0.00014 -0.00014 3.25370 R3 2.58074 -0.00011 0.00000 -0.00029 -0.00029 2.58044 R4 2.56407 0.00004 0.00000 0.00012 0.00012 2.56419 R5 2.67022 0.00063 0.00000 0.00163 0.00163 2.67185 R6 1.84234 -0.00001 0.00000 -0.00003 -0.00003 1.84231 R7 2.57221 -0.00007 0.00000 -0.00019 -0.00019 2.57202 R8 2.76029 0.00000 0.00000 0.00001 0.00001 2.76030 R9 2.54249 -0.00012 0.00000 -0.00032 -0.00032 2.54216 R10 2.45066 0.00017 0.00000 0.00044 0.00044 2.45110 R11 2.61423 -0.00005 0.00000 -0.00014 -0.00014 2.61409 R12 2.50170 -0.00013 0.00000 -0.00033 -0.00033 2.50137 R13 2.50630 -0.00011 0.00000 -0.00028 -0.00028 2.50602 R14 2.56662 -0.00005 0.00000 -0.00013 -0.00013 2.56649 R15 2.20287 -0.01920 0.00000 -0.05000 -0.05000 2.15287 R16 2.98474 -0.00074 0.00000 -0.00194 -0.00194 2.98280 R17 2.93661 -0.00009 0.00000 -0.00023 -0.00023 2.93638 R18 2.92323 -0.00023 0.00000 -0.00059 -0.00059 2.92265 R19 2.90748 0.00010 0.00000 0.00025 0.00025 2.90774 R20 2.85398 0.00027 0.00000 0.00070 0.00070 2.85469 R21 2.06005 0.00012 0.00000 0.00030 0.00030 2.06035 R22 2.06084 -0.00001 0.00000 -0.00003 -0.00003 2.06081 R23 2.05429 0.00004 0.00000 0.00011 0.00011 2.05440 R24 2.63695 0.00001 0.00000 0.00004 0.00004 2.63698 R25 2.64479 -0.00005 0.00000 -0.00013 -0.00013 2.64466 R26 2.05802 0.00000 0.00000 0.00001 0.00001 2.05802 R27 2.06188 0.00002 0.00000 0.00004 0.00004 2.06192 R28 2.06459 -0.00006 0.00000 -0.00015 -0.00015 2.06443 R29 2.61800 -0.00003 0.00000 -0.00009 -0.00009 2.61791 R30 2.63227 -0.00000 0.00000 -0.00000 -0.00000 2.63227 R31 2.04340 -0.00001 0.00000 -0.00003 -0.00003 2.04337 R32 2.59369 0.00008 0.00000 0.00022 0.00022 2.59391 R33 2.78515 0.00001 0.00000 0.00002 0.00002 2.78517 R34 2.61613 0.00001 0.00000 0.00004 0.00004 2.61617 R35 2.04422 -0.00000 0.00000 -0.00001 -0.00001 2.04421 R36 2.61510 -0.00003 0.00000 -0.00007 -0.00007 2.61502 R37 2.04522 -0.00001 0.00000 -0.00002 -0.00002 2.04520 R38 2.03895 -0.00001 0.00000 -0.00002 -0.00002 2.03893 R39 2.03745 -0.00002 0.00000 -0.00005 -0.00005 2.03740 R40 2.65629 0.00009 0.00000 0.00023 0.00023 2.65652 R41 2.65450 0.00006 0.00000 0.00016 0.00016 2.65466 R42 2.03955 -0.00001 0.00000 -0.00002 -0.00002 2.03953 R43 2.61861 -0.00014 0.00000 -0.00038 -0.00038 2.61823 R44 2.04583 -0.00001 0.00000 -0.00004 -0.00004 2.04579 R45 2.62145 -0.00010 0.00000 -0.00025 -0.00025 2.62119 R46 2.04358 -0.00001 0.00000 -0.00001 -0.00001 2.04356 R47 2.65416 0.00019 0.00000 0.00048 0.00048 2.65465 R48 2.04588 0.00001 0.00000 0.00002 0.00002 2.04590 R49 2.65046 0.00018 0.00000 0.00048 0.00048 2.65094 R50 2.04638 -0.00002 0.00000 -0.00004 -0.00004 2.04634 R51 2.69933 -0.00055 0.00000 -0.00143 -0.00143 2.69790 A1 1.55786 0.00016 0.00000 0.00042 0.00042 1.55828 A2 1.88610 0.00006 0.00000 0.00016 0.00016 1.88627 A3 2.10174 0.00022 0.00000 0.00056 0.00056 2.10230 A4 1.90554 0.00003 0.00000 0.00007 0.00007 1.90561 A5 2.27412 -0.00022 0.00000 -0.00058 -0.00058 2.27354 A6 1.96703 -0.00023 0.00000 -0.00060 -0.00060 1.96643 A7 1.79833 -0.00002 0.00000 -0.00005 -0.00005 1.79828 A8 1.79890 -0.00001 0.00000 -0.00003 -0.00003 1.79887 A9 1.88528 -0.00064 0.00000 -0.00166 -0.00166 1.88362 A10 1.91943 -0.00085 0.00000 -0.00222 -0.00222 1.91721 A11 1.93265 -0.00058 0.00000 -0.00151 -0.00151 1.93114 A12 1.91030 0.00064 0.00000 0.00167 0.00166 1.91196 A13 1.89330 0.00086 0.00000 0.00225 0.00224 1.89555 A14 1.92222 0.00058 0.00000 0.00152 0.00151 1.92373 A15 1.94106 0.00031 0.00000 0.00082 0.00082 1.94187 A16 1.97782 0.00020 0.00000 0.00051 0.00051 1.97834 A17 1.83690 0.00094 0.00000 0.00244 0.00244 1.83933 A18 1.92244 -0.00008 0.00000 -0.00021 -0.00021 1.92222 A19 1.89849 -0.00046 0.00000 -0.00121 -0.00121 1.89728 A20 1.88287 -0.00094 0.00000 -0.00245 -0.00245 1.88042 A21 1.95859 0.00022 0.00000 0.00056 0.00056 1.95915 A22 1.88400 0.00003 0.00000 0.00008 0.00008 1.88408 A23 1.87464 -0.00025 0.00000 -0.00065 -0.00066 1.87398 A24 1.90220 -0.00015 0.00000 -0.00040 -0.00040 1.90180 A25 1.93740 0.00033 0.00000 0.00085 0.00085 1.93825 A26 1.90566 -0.00019 0.00000 -0.00048 -0.00048 1.90518 A27 2.16186 -0.00064 0.00000 -0.00166 -0.00166 2.16020 A28 2.10129 0.00044 0.00000 0.00115 0.00115 2.10245 A29 2.01993 0.00020 0.00000 0.00051 0.00051 2.02044 A30 1.93523 -0.00020 0.00000 -0.00051 -0.00051 1.93472 A31 1.93556 -0.00019 0.00000 -0.00050 -0.00050 1.93506 A32 1.91245 0.00012 0.00000 0.00031 0.00031 1.91276 A33 1.90835 -0.00030 0.00000 -0.00079 -0.00079 1.90756 A34 1.88934 0.00027 0.00000 0.00071 0.00071 1.89005 A35 1.88155 0.00033 0.00000 0.00085 0.00085 1.88240 A36 1.97583 0.00018 0.00000 0.00047 0.00047 1.97631 A37 2.10233 -0.00006 0.00000 -0.00016 -0.00016 2.10217 A38 2.20432 -0.00013 0.00000 -0.00033 -0.00033 2.20399 A39 2.08789 -0.00013 0.00000 -0.00033 -0.00033 2.08756 A40 2.02902 0.00023 0.00000 0.00060 0.00060 2.02962 A41 2.16626 -0.00010 0.00000 -0.00026 -0.00026 2.16600 A42 2.13833 -0.00012 0.00000 -0.00030 -0.00030 2.13803 A43 2.06635 -0.00037 0.00000 -0.00097 -0.00097 2.06538 A44 2.07843 0.00049 0.00000 0.00128 0.00128 2.07971 A45 1.99548 0.00012 0.00000 0.00030 0.00030 1.99578 A46 2.08274 -0.00002 0.00000 -0.00006 -0.00006 2.08267 A47 2.20497 -0.00009 0.00000 -0.00024 -0.00024 2.20473 A48 2.04429 -0.00008 0.00000 -0.00021 -0.00021 2.04407 A49 2.10947 0.00025 0.00000 0.00066 0.00066 2.11013 A50 2.12943 -0.00017 0.00000 -0.00045 -0.00045 2.12898 A51 2.06370 -0.00006 0.00000 -0.00015 -0.00015 2.06356 A52 2.11923 -0.00004 0.00000 -0.00012 -0.00012 2.11911 A53 2.10016 0.00010 0.00000 0.00027 0.00027 2.10044 A54 1.92578 0.00000 0.00000 0.00001 0.00001 1.92579 A55 2.14212 0.00057 0.00000 0.00149 0.00149 2.14361 A56 2.21528 -0.00058 0.00000 -0.00150 -0.00150 2.21378 A57 1.92833 -0.00020 0.00000 -0.00053 -0.00053 1.92780 A58 2.09610 0.00057 0.00000 0.00148 0.00148 2.09758 A59 2.25846 -0.00034 0.00000 -0.00090 -0.00090 2.25756 A60 2.06657 -0.00011 0.00000 -0.00029 -0.00029 2.06628 A61 2.08277 -0.00005 0.00000 -0.00012 -0.00012 2.08265 A62 2.13382 0.00016 0.00000 0.00042 0.00042 2.13423 A63 2.12133 0.00002 0.00000 0.00005 0.00005 2.12138 A64 2.09458 -0.00008 0.00000 -0.00021 -0.00021 2.09437 A65 2.06724 0.00006 0.00000 0.00017 0.00017 2.06740 A66 1.99596 0.00002 0.00000 0.00006 0.00006 1.99602 A67 2.12743 -0.00000 0.00000 -0.00000 -0.00000 2.12743 A68 2.15971 -0.00001 0.00000 -0.00003 -0.00003 2.15968 A69 2.11285 -0.00003 0.00000 -0.00008 -0.00008 2.11277 A70 2.10336 -0.00017 0.00000 -0.00045 -0.00045 2.10291 A71 2.06695 0.00020 0.00000 0.00053 0.00053 2.06749 A72 2.11190 0.00004 0.00000 0.00009 0.00009 2.11199 A73 2.07848 0.00005 0.00000 0.00014 0.00014 2.07862 A74 2.09277 -0.00009 0.00000 -0.00023 -0.00023 2.09254 A75 2.09254 -0.00002 0.00000 -0.00005 -0.00005 2.09249 A76 2.09547 0.00016 0.00000 0.00043 0.00043 2.09590 A77 2.09516 -0.00015 0.00000 -0.00038 -0.00038 2.09478 A78 2.09346 -0.00010 0.00000 -0.00026 -0.00026 2.09320 A79 2.09775 -0.00006 0.00000 -0.00014 -0.00014 2.09761 A80 2.09198 0.00016 0.00000 0.00041 0.00041 2.09238 A81 2.08836 0.00005 0.00000 0.00013 0.00013 2.08850 A82 2.09348 0.00019 0.00000 0.00049 0.00049 2.09397 A83 2.10134 -0.00024 0.00000 -0.00062 -0.00062 2.10072 A84 3.11494 0.00234 0.00000 0.00610 0.00610 3.12104 A85 3.08722 0.00363 0.00000 0.00945 0.00945 3.09667 D1 -0.01279 0.00114 0.00000 0.00298 0.00298 -0.00982 D2 3.09125 0.00092 0.00000 0.00241 0.00241 3.09365 D3 0.01861 -0.00116 0.00000 -0.00303 -0.00303 0.01559 D4 3.13618 -0.00023 0.00000 -0.00061 -0.00061 3.13557 D5 -2.75910 -0.00019 0.00000 -0.00048 -0.00048 -2.75958 D6 -0.67526 -0.00029 0.00000 -0.00074 -0.00074 -0.67600 D7 1.45321 -0.00051 0.00000 -0.00133 -0.00133 1.45189 D8 -3.10101 0.00014 0.00000 0.00035 0.00035 -3.10066 D9 -0.01721 0.00045 0.00000 0.00118 0.00118 -0.01603 D10 -0.97960 0.00013 0.00000 0.00035 0.00035 -0.97925 D11 1.11680 0.00009 0.00000 0.00024 0.00024 1.11705 D12 -3.11355 -0.00024 0.00000 -0.00063 -0.00063 -3.11418 D13 2.23358 -0.00027 0.00000 -0.00071 -0.00071 2.23287 D14 -1.95320 -0.00031 0.00000 -0.00081 -0.00081 -1.95402 D15 0.09962 -0.00065 0.00000 -0.00169 -0.00169 0.09794 D16 0.00707 0.00013 0.00000 0.00034 0.00034 0.00741 D17 -3.13799 -0.00012 0.00000 -0.00032 -0.00032 -3.13832 D18 3.08332 0.00051 0.00000 0.00133 0.00133 3.08464 D19 -0.06175 0.00026 0.00000 0.00066 0.00066 -0.06109 D20 0.00315 -0.00079 0.00000 -0.00205 -0.00205 0.00110 D21 -3.09827 -0.00056 0.00000 -0.00145 -0.00145 -3.09972 D22 0.01186 -0.00013 0.00000 -0.00035 -0.00035 0.01151 D23 -3.13184 -0.00002 0.00000 -0.00005 -0.00005 -3.13189 D24 0.02231 -0.00090 0.00000 -0.00236 -0.00236 0.01995 D25 -3.13282 0.00002 0.00000 0.00004 0.00004 -3.13277 D26 0.00613 -0.00064 0.00000 -0.00166 -0.00166 0.00447 D27 -3.13180 -0.00037 0.00000 -0.00097 -0.00097 -3.13278 D28 -0.01836 0.00099 0.00000 0.00257 0.00257 -0.01579 D29 3.13705 0.00004 0.00000 0.00012 0.00012 3.13717 D30 -0.91746 -0.00019 0.00000 -0.00049 -0.00049 -0.91795 D31 1.25946 0.00010 0.00000 0.00027 0.00027 1.25973 D32 -2.97037 -0.00034 0.00000 -0.00089 -0.00089 -2.97126 D33 -3.00707 0.00085 0.00000 0.00221 0.00222 -3.00486 D34 -0.83016 0.00114 0.00000 0.00297 0.00298 -0.82718 D35 1.22320 0.00070 0.00000 0.00182 0.00182 1.22502 D36 1.17832 -0.00076 0.00000 -0.00198 -0.00198 1.17634 D37 -2.92795 -0.00047 0.00000 -0.00122 -0.00122 -2.92917 D38 -0.87459 -0.00091 0.00000 -0.00237 -0.00238 -0.87697 D39 1.13852 -0.00013 0.00000 -0.00033 -0.00033 1.13819 D40 -0.94727 -0.00020 0.00000 -0.00051 -0.00051 -0.94778 D41 -3.04677 -0.00007 0.00000 -0.00019 -0.00019 -3.04696 D42 -3.07616 -0.00103 0.00000 -0.00268 -0.00268 -3.07884 D43 1.12124 -0.00110 0.00000 -0.00286 -0.00286 1.11838 D44 -0.97826 -0.00097 0.00000 -0.00254 -0.00254 -0.98080 D45 -0.99614 0.00078 0.00000 0.00203 0.00203 -0.99410 D46 -3.08193 0.00071 0.00000 0.00185 0.00185 -3.08007 D47 1.10176 0.00084 0.00000 0.00218 0.00218 1.10394 D48 -3.10255 0.00021 0.00000 0.00055 0.00055 -3.10200 D49 0.05496 0.00006 0.00000 0.00017 0.00017 0.05513 D50 1.11464 0.00080 0.00000 0.00208 0.00208 1.11672 D51 -2.01104 0.00065 0.00000 0.00170 0.00171 -2.00933 D52 -0.97572 -0.00086 0.00000 -0.00223 -0.00224 -0.97795 D53 2.18179 -0.00100 0.00000 -0.00261 -0.00261 2.17918 D54 1.12577 -0.00051 0.00000 -0.00133 -0.00133 1.12444 D55 -0.99784 0.00014 0.00000 0.00037 0.00037 -0.99747 D56 -3.07292 -0.00022 0.00000 -0.00057 -0.00057 -3.07348 D57 -1.08198 -0.00094 0.00000 -0.00244 -0.00244 -1.08442 D58 3.07759 -0.00029 0.00000 -0.00074 -0.00074 3.07685 D59 1.00252 -0.00065 0.00000 -0.00169 -0.00168 1.00084 D60 3.14095 0.00053 0.00000 0.00137 0.00137 -3.14087 D61 1.01733 0.00118 0.00000 0.00307 0.00307 1.02040 D62 -1.05774 0.00082 0.00000 0.00213 0.00213 -1.05561 D63 1.93231 0.00022 0.00000 0.00056 0.00056 1.93287 D64 -1.25211 -0.00003 0.00000 -0.00007 -0.00007 -1.25218 D65 -2.16393 0.00072 0.00000 0.00186 0.00186 -2.16206 D66 0.93484 0.00047 0.00000 0.00123 0.00123 0.93607 D67 -0.09406 -0.00045 0.00000 -0.00117 -0.00117 -0.09523 D68 3.00470 -0.00069 0.00000 -0.00180 -0.00179 3.00291 D69 0.00815 0.00002 0.00000 0.00005 0.00005 0.00819 D70 -3.12848 -0.00015 0.00000 -0.00040 -0.00040 -3.12888 D71 3.13450 0.00016 0.00000 0.00042 0.00042 3.13492 D72 -0.00212 -0.00001 0.00000 -0.00003 -0.00003 -0.00215 D73 3.13532 -0.00005 0.00000 -0.00012 -0.00012 3.13521 D74 0.00638 -0.00013 0.00000 -0.00034 -0.00034 0.00605 D75 0.00840 -0.00017 0.00000 -0.00045 -0.00045 0.00795 D76 -3.12054 -0.00026 0.00000 -0.00067 -0.00067 -3.12121 D77 -3.13932 -0.00004 0.00000 -0.00012 -0.00012 -3.13943 D78 0.00446 -0.00007 0.00000 -0.00017 -0.00017 0.00429 D79 -0.00254 0.00012 0.00000 0.00032 0.00032 -0.00222 D80 3.14124 0.00010 0.00000 0.00026 0.00026 3.14149 D81 -0.00974 0.00024 0.00000 0.00062 0.00062 -0.00912 D82 -3.13705 -0.00008 0.00000 -0.00021 -0.00021 -3.13726 D83 3.11912 0.00032 0.00000 0.00082 0.00082 3.11994 D84 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D85 -0.02129 0.00100 0.00000 0.00261 0.00261 -0.01868 D86 -3.13598 -0.00005 0.00000 -0.00014 -0.00014 -3.13612 D87 3.12258 0.00088 0.00000 0.00228 0.00228 3.12487 D88 0.00789 -0.00018 0.00000 -0.00046 -0.00046 0.00743 D89 -3.09569 -0.00020 0.00000 -0.00051 -0.00052 -3.09620 D90 0.03633 0.00006 0.00000 0.00016 0.00016 0.03649 D91 0.04352 -0.00007 0.00000 -0.00017 -0.00017 0.04335 D92 -3.10765 0.00019 0.00000 0.00051 0.00051 -3.10714 D93 3.13463 0.00022 0.00000 0.00057 0.00057 3.13520 D94 0.00126 -0.00005 0.00000 -0.00014 -0.00014 0.00112 D95 -0.00917 0.00024 0.00000 0.00063 0.00063 -0.00854 D96 3.14064 -0.00003 0.00000 -0.00008 -0.00008 3.14057 D97 -3.12867 -0.00039 0.00000 -0.00102 -0.00102 -3.12969 D98 0.00463 -0.00012 0.00000 -0.00031 -0.00031 0.00432 D99 -0.00119 -0.00008 0.00000 -0.00021 -0.00021 -0.00140 D100 3.13210 0.00019 0.00000 0.00051 0.00051 3.13261 D101 3.13870 0.00011 0.00000 0.00028 0.00028 3.13898 D102 0.00356 0.00002 0.00000 0.00005 0.00005 0.00361 D103 0.00654 -0.00015 0.00000 -0.00038 -0.00038 0.00615 D104 -3.12860 -0.00024 0.00000 -0.00062 -0.00062 -3.12922 D105 -3.13975 -0.00007 0.00000 -0.00018 -0.00018 -3.13993 D106 0.01056 -0.00027 0.00000 -0.00070 -0.00070 0.00986 D107 -0.00744 0.00018 0.00000 0.00047 0.00047 -0.00696 D108 -3.14031 -0.00002 0.00000 -0.00004 -0.00004 -3.14035 D109 -0.00331 0.00011 0.00000 0.00029 0.00029 -0.00302 D110 -3.13905 -0.00006 0.00000 -0.00015 -0.00015 -3.13920 D111 3.13196 0.00020 0.00000 0.00052 0.00052 3.13248 D112 -0.00378 0.00003 0.00000 0.00008 0.00008 -0.00370 D113 0.00511 -0.00018 0.00000 -0.00048 -0.00048 0.00463 D114 -3.13692 -0.00010 0.00000 -0.00025 -0.00025 -3.13717 D115 3.13791 0.00002 0.00000 0.00004 0.00004 3.13796 D116 -0.00412 0.00011 0.00000 0.00027 0.00027 -0.00385 D117 0.00082 -0.00011 0.00000 -0.00028 -0.00028 0.00053 D118 -3.13855 -0.00023 0.00000 -0.00059 -0.00059 -3.13915 D119 3.13656 0.00006 0.00000 0.00016 0.00016 3.13672 D120 -0.00281 -0.00006 0.00000 -0.00015 -0.00015 -0.00296 D121 -0.00171 0.00014 0.00000 0.00038 0.00038 -0.00133 D122 3.13765 0.00026 0.00000 0.00069 0.00069 3.13834 D123 3.14032 0.00006 0.00000 0.00015 0.00015 3.14047 D124 -0.00350 0.00018 0.00000 0.00046 0.00046 -0.00304 Item Value Threshold Converged? Maximum Force 0.019204 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.052234 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-1.187035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747415 -1.689958 2.561186 2 9 0 -3.590642 -1.140484 1.744317 3 9 0 -7.045769 -1.250455 -1.426729 4 8 0 -0.919058 0.313299 -1.311961 5 7 0 -2.165006 2.081351 0.713661 6 7 0 1.554878 -1.001305 0.221415 7 7 0 -1.862773 2.801007 -0.401338 8 7 0 -3.403090 3.887184 0.834562 9 7 0 8.700638 0.915183 -1.594460 10 6 0 -1.585356 -0.188007 -0.170119 11 6 0 -0.891939 -1.545340 0.240075 12 6 0 -1.468114 0.829582 0.998325 13 6 0 -3.072817 -0.469657 -0.486506 14 6 0 -0.812718 -2.514181 -0.952693 15 6 0 0.477511 -1.357817 0.849551 16 6 0 -3.993279 -0.927709 0.456981 17 6 0 -3.569489 -0.287151 -1.782112 18 6 0 2.665641 -0.967000 1.045182 19 6 0 -5.323428 -1.195959 0.177854 20 6 0 -4.898967 -0.534963 -2.115803 21 6 0 -3.080556 2.750738 1.437126 22 6 0 2.416579 -1.326266 2.346349 23 6 0 -5.749476 -0.988636 -1.122955 24 6 0 3.968626 -0.567743 0.483889 25 6 0 -2.641147 3.865770 -0.289494 26 6 0 5.137321 -0.568501 1.265132 27 6 0 4.064974 -0.184650 -0.864211 28 6 0 6.357544 -0.194134 0.726116 29 6 0 5.280870 0.193044 -1.414596 30 6 0 6.438695 0.190451 -0.622554 31 6 0 7.695650 0.573673 -1.180622 32 1 0 -1.537991 -1.981391 1.002449 33 1 0 -0.415128 1.060963 1.162484 34 1 0 -1.891116 0.423519 1.913781 35 1 0 -0.173229 -2.111868 -1.737072 36 1 0 -1.805342 -2.709414 -1.361508 37 1 0 -0.392795 -3.467348 -0.623166 38 1 0 -1.085951 1.272471 -1.362782 39 1 0 -2.887090 0.048387 -2.550857 40 1 0 -5.992779 -1.549879 0.950444 41 1 0 -5.263520 -0.391624 -3.124697 42 1 0 -3.474862 2.378513 2.369924 43 1 0 3.094926 -1.379379 3.182664 44 1 0 -2.648703 4.647293 -1.033807 45 1 0 5.102911 -0.868837 2.304655 46 1 0 3.172209 -0.179193 -1.474443 47 1 0 7.248235 -0.202614 1.341512 48 1 0 5.339108 0.489852 -2.454372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448363 0.000000 3 F 8.765293 4.691005 0.000000 4 O 4.668131 4.311807 6.324167 0.000000 5 N 5.110608 3.670819 6.285225 2.963366 0.000000 6 N 2.569196 5.367958 8.760684 3.193711 4.856193 7 N 5.979833 4.808816 6.658019 2.812209 1.361056 8 N 7.163270 5.112756 6.691627 4.852898 2.192829 9 N 9.343977 12.901502 15.895517 9.642646 11.169135 10 C 3.893290 2.931458 5.702979 1.413883 2.503407 11 C 2.845339 3.116031 6.382384 2.421589 3.872709 12 C 3.701242 2.990449 6.427882 2.430109 1.460690 13 C 5.037037 2.386361 4.156683 2.435790 2.961784 14 C 3.932011 4.108256 6.377511 2.852197 5.071917 15 C 1.764331 4.171056 7.860834 3.068415 4.339267 16 C 5.242413 1.365513 3.601419 3.757671 3.530285 17 C 6.282338 3.628267 3.624745 2.757964 3.716351 18 C 2.549613 6.297616 10.025078 4.477204 5.721669 19 C 6.540600 2.336543 2.354594 4.888342 4.582956 20 C 7.422255 4.120546 2.365484 4.147937 4.724989 21 C 5.969645 3.936516 6.319345 4.262706 1.345255 22 C 1.721782 6.040170 10.187143 5.215158 5.938723 23 C 7.501623 3.592335 1.356909 5.006366 5.064229 24 C 3.993836 7.685000 11.199707 5.281171 6.685202 25 C 7.104566 5.486393 6.846149 4.078122 2.101710 26 C 4.712610 8.759801 12.495554 6.640686 7.787799 27 C 5.000549 8.144107 11.175910 5.028818 6.814476 28 C 6.089213 10.044835 13.616143 7.573651 8.821102 29 C 6.317021 9.511086 12.410877 6.201944 7.970963 30 C 6.786959 10.390431 13.585054 7.391002 8.909806 31 C 8.209940 11.784480 14.855889 8.619643 10.153518 32 H 2.781668 2.338989 6.063892 3.317405 4.120973 33 H 3.297794 3.907530 7.484122 2.633596 2.074778 34 H 3.442058 2.315860 6.366447 3.370825 2.064876 35 H 4.415950 4.974169 6.933264 2.572628 5.249415 36 H 4.789926 3.910881 5.440119 3.150357 5.233270 37 H 3.820902 4.609284 7.058498 3.878748 5.976278 38 H 5.247356 4.663677 6.472146 0.974908 2.475937 39 H 6.508799 4.511864 4.499474 2.340554 3.912983 40 H 6.931401 2.562830 2.617134 5.859398 5.281453 41 H 8.375338 5.202558 2.607124 4.759966 5.518097 42 H 5.866572 3.576049 6.351012 4.934928 2.132424 43 H 2.448162 6.842713 11.139875 6.259303 6.763099 44 H 8.038554 6.488727 7.366953 4.674670 3.141920 45 H 4.439639 8.715826 12.714531 7.123305 8.003592 46 H 4.944526 7.551202 10.274092 4.124005 6.195460 47 H 6.779414 10.886832 14.597250 8.603010 9.706688 48 H 7.140800 10.001370 12.548701 6.364033 8.299459 6 7 8 9 10 6 N 0.000000 7 N 5.150314 0.000000 8 N 6.989615 2.253842 0.000000 9 N 7.617888 10.796551 12.697762 0.000000 10 C 3.267388 3.010751 4.573917 10.442579 0.000000 11 C 2.506638 4.499407 6.014284 10.071605 1.578430 12 C 3.618594 2.449760 3.622137 10.494445 1.553864 13 C 4.711620 3.488366 4.564686 11.906284 1.546599 14 C 3.045132 5.445900 7.133147 10.132934 2.573029 15 C 1.297064 4.933302 6.524517 8.874657 2.581395 16 C 5.553643 4.379394 4.865602 12.990004 2.595863 17 C 5.548267 3.788949 4.929477 12.330322 2.558346 18 C 1.383316 6.066039 7.774121 6.850658 4.489406 19 C 6.881198 5.318584 5.473327 14.292392 3.887189 20 C 6.879838 4.825615 5.522471 13.686635 3.858249 21 C 6.086299 2.205782 1.326130 12.302695 3.668116 22 C 2.315916 6.549581 7.958272 7.748772 4.862481 23 C 7.427051 5.476184 5.754218 14.582615 4.346125 24 C 2.466383 6.792445 8.620413 5.376853 5.605233 25 C 6.446401 1.323668 1.358130 11.791734 4.190710 26 C 3.756403 7.945566 9.642465 4.803729 6.884701 27 C 2.854136 6.653313 8.673963 4.819988 5.692803 28 C 4.896106 8.821317 10.580118 3.479331 7.993306 29 C 4.240993 7.672014 9.701368 3.499807 6.988490 30 C 5.097474 8.705074 10.613659 2.566364 8.045702 31 C 6.492715 9.845392 11.756800 1.139251 9.366875 32 H 3.337128 4.994740 6.160110 10.952790 2.143219 33 H 3.003246 2.751175 4.125890 9.524662 2.169145 34 H 4.095009 3.318589 3.930363 11.168471 2.193192 35 H 2.838199 5.364241 7.282439 9.377041 2.854941 36 H 4.088319 5.593743 7.133766 11.116096 2.797373 37 H 3.253938 6.442229 8.079355 10.141031 3.518740 38 H 3.828017 1.965769 4.127248 9.795849 1.950601 39 H 5.340265 3.639584 5.144286 11.659395 2.723657 40 H 7.602600 6.149347 6.023418 15.114548 4.747181 41 H 7.619628 5.401357 6.119242 14.108405 4.722275 42 H 6.429428 3.233763 2.153735 12.887997 4.075423 43 H 3.359119 7.409418 8.687605 7.714268 5.879248 44 H 7.152086 2.103919 2.153524 11.960373 5.025613 45 H 4.116549 8.325317 9.855606 5.597273 7.163865 46 H 2.483458 5.948461 8.068549 5.636984 4.933130 47 H 5.857205 9.750371 11.420778 3.461051 8.962008 48 H 4.868653 7.837313 9.939062 3.495746 7.322944 11 12 13 14 15 11 C 0.000000 12 C 2.558745 0.000000 13 C 2.537961 2.543190 0.000000 14 C 1.538709 3.926419 3.083093 0.000000 15 C 1.510635 2.931264 3.895986 2.499990 0.000000 16 C 3.169674 3.123713 1.395431 3.823617 4.508555 17 C 3.583511 3.659740 1.399495 3.639696 4.944712 18 C 3.693108 4.507531 5.960144 4.299332 2.231350 19 C 4.445676 4.431640 2.456448 4.833462 5.841940 20 C 4.756816 4.830169 2.448203 4.686956 6.194911 21 C 4.967823 2.546243 3.751181 6.210773 5.466746 22 C 3.928189 4.642810 6.236370 4.766883 2.449772 23 C 5.075770 5.112319 2.799805 5.169900 6.542357 24 C 4.963892 5.636959 7.108671 5.358510 3.598028 25 C 5.711418 3.500417 4.361316 6.669840 6.189452 26 C 6.193297 6.757041 8.395498 6.641339 4.744424 27 C 5.257557 5.925603 7.153457 5.406146 4.145261 28 C 7.390331 7.897026 9.511997 7.720989 5.995347 29 C 6.622951 7.195565 8.431169 6.683879 5.532069 30 C 7.582565 8.096504 9.535362 7.746419 6.332452 31 C 8.958531 9.422732 10.841135 9.054232 7.742983 32 H 1.090293 2.811845 2.618782 2.152317 2.115294 33 H 2.805531 1.090535 3.482137 4.172974 2.597158 34 H 2.770569 1.087143 2.820560 4.243784 3.148990 35 H 2.178671 4.220338 3.559267 1.089059 2.771763 36 H 2.180469 4.266969 2.718205 1.091122 3.453550 37 H 2.165282 4.716901 4.023351 1.092451 2.715962 38 H 3.247591 2.432493 2.783973 3.818581 3.775877 39 H 3.782843 3.901340 2.136448 3.663865 4.986053 40 H 5.150069 5.112408 3.428976 5.602217 6.473925 41 H 5.635910 5.735482 3.430061 5.388181 7.048944 42 H 5.157942 2.882274 4.053751 6.485773 5.647384 43 H 4.957969 5.520161 7.234048 5.801605 3.506386 44 H 6.561836 4.483108 5.163582 7.393519 7.027204 45 H 6.376391 6.911548 8.648263 6.950693 4.873475 46 H 4.617708 5.353953 6.329356 4.648014 3.748533 47 H 8.323371 8.783960 10.485089 8.694003 6.886162 48 H 7.087171 7.640340 8.692159 7.008866 6.161567 16 17 18 19 20 16 C 0.000000 17 C 2.367160 0.000000 18 C 6.684964 6.879871 0.000000 19 C 1.385340 2.782751 8.039273 0.000000 20 C 2.755673 1.392937 8.209859 2.424448 0.000000 21 C 3.914680 4.453237 6.855215 4.710908 5.169696 22 C 6.694388 7.345539 1.372639 8.039095 8.605473 23 C 2.363078 2.383047 8.689965 1.384415 1.383811 24 C 7.970083 7.876335 1.473847 9.318293 9.240869 25 C 5.036163 4.509599 7.300618 5.747535 5.272534 26 C 9.173331 9.228943 2.513241 10.535804 10.590511 27 C 8.199581 7.690128 2.493187 9.500039 9.057673 28 C 10.380275 10.239426 3.785403 11.736667 11.614719 29 C 9.527263 8.870992 3.773014 10.812787 10.229896 30 C 10.547121 10.086447 4.284504 11.870566 11.458560 31 C 11.898191 11.313980 5.712168 13.208840 12.677855 32 H 2.726944 3.840730 4.324505 3.953023 4.807474 33 H 4.154001 4.520846 3.690194 5.491321 5.779183 34 H 2.892607 4.120875 4.842731 4.173358 5.118926 35 H 4.561675 3.855671 4.136526 5.570492 4.996265 36 H 3.356850 3.025967 5.368226 4.127604 3.855867 37 H 4.536515 4.642003 4.288258 5.487439 5.579644 38 H 4.074909 2.962468 4.988784 5.140323 4.286367 39 H 3.350150 1.081306 6.692932 3.863937 2.139443 40 H 2.151418 3.864411 8.678534 1.081750 3.410036 41 H 3.837879 2.164068 8.977224 3.399616 1.082272 42 H 3.854765 4.934990 7.117104 4.582491 5.535176 43 H 7.607628 8.381908 2.218821 8.940425 9.627518 44 H 5.925451 5.075090 8.005294 6.539562 5.752406 45 H 9.282136 9.604714 2.745213 10.646072 10.940269 46 H 7.458881 6.749578 2.688077 8.714342 8.104431 47 H 11.299549 11.259988 4.655348 12.664421 12.634002 48 H 9.878203 8.967650 4.638611 11.111266 10.294806 21 22 23 24 25 21 C 0.000000 22 C 6.904139 0.000000 23 C 5.259284 8.878880 0.000000 24 C 7.849327 2.540268 9.859036 0.000000 25 C 2.101807 7.712684 5.824228 7.996453 0.000000 26 C 8.864561 3.024182 11.153557 1.405771 9.087585 27 C 8.060474 3.785259 9.850724 1.404784 7.855460 28 C 9.912394 4.408865 12.273151 2.430060 9.924250 29 C 9.197150 4.965599 11.097295 2.430026 8.804154 30 C 10.070427 5.224197 12.255291 2.810751 9.801145 31 C 11.301276 6.627057 13.535714 4.238412 10.884915 32 H 4.996148 4.227751 4.820738 5.708777 6.088955 33 H 3.167850 3.888311 6.154621 4.725513 3.863980 34 H 2.656674 4.669592 5.109099 6.112591 4.155246 35 H 6.494076 4.898836 5.721304 4.946913 6.627086 36 H 6.266720 5.786701 4.309777 6.428915 6.714226 37 H 7.080498 4.614632 5.923499 5.353061 7.677307 38 H 3.742086 5.725277 5.188312 5.687295 3.208704 39 H 4.821217 7.348551 3.362674 7.522642 4.443722 40 H 5.216627 8.527358 2.161752 10.020571 6.488462 41 H 5.953990 9.475749 2.144655 9.913901 5.748097 42 H 1.078953 6.959527 5.358337 8.224540 3.159038 43 H 7.631602 1.078146 9.844515 2.950506 8.512932 44 H 3.144666 8.530295 6.433229 8.560902 1.079275 45 H 8.990165 2.725319 11.381440 2.166206 9.440157 46 H 7.493918 4.060197 8.965222 2.149491 7.180595 47 H 10.743154 5.061343 13.252620 3.409498 10.817200 48 H 9.547047 5.906469 11.265668 3.410294 8.931292 26 27 28 29 30 26 C 0.000000 27 C 2.414824 0.000000 28 C 1.385508 2.790181 0.000000 29 C 2.789534 1.387076 2.427299 0.000000 30 C 2.415149 2.415295 1.404778 1.402817 0.000000 31 C 3.719049 3.722496 2.452693 2.455765 1.427667 32 H 6.828254 6.172999 8.100008 7.554280 8.425263 33 H 5.787520 5.072510 6.901795 6.311816 7.135758 34 H 7.127677 6.600160 8.356581 7.910032 8.710515 35 H 6.292627 4.736921 7.238508 5.929908 7.089455 36 H 7.725498 6.409551 8.793038 7.657772 8.770371 37 H 6.523126 5.541291 7.622438 6.798184 7.749113 38 H 7.001731 5.376226 7.868929 6.457884 7.637998 39 H 8.906936 7.157533 9.811251 8.247884 9.524117 40 H 11.177712 10.310926 12.426538 11.650165 12.650874 41 H 11.290677 9.600700 12.244056 10.698152 11.980875 42 H 9.169250 8.595263 10.295476 9.785791 10.584004 43 H 2.916475 4.329615 4.252542 5.327820 5.303286 44 H 9.649446 8.273445 10.375415 9.102937 10.129826 45 H 1.082586 3.403988 2.126291 3.871962 3.387472 46 H 3.393891 1.081407 3.871568 2.142100 3.395921 47 H 2.143750 3.872814 1.082643 3.409282 2.160420 48 H 3.872407 2.146388 3.408893 1.082876 2.157380 31 32 33 34 35 31 C 0.000000 32 H 9.826204 0.000000 33 H 8.456495 3.246899 0.000000 34 H 10.074917 2.595923 1.774634 0.000000 35 H 8.333128 3.063425 4.304974 4.765296 0.000000 36 H 10.053866 2.487928 4.745416 4.533227 1.778173 37 H 9.058893 2.482371 4.867715 4.880565 1.768140 38 H 8.811244 4.047996 2.621394 3.479207 3.525181 39 H 10.684000 4.308834 4.574365 4.589737 3.562863 40 H 14.015134 4.475940 6.162114 4.652521 6.434728 41 H 13.139685 5.782755 6.633011 6.117502 5.549397 42 H 11.859349 4.962884 3.543419 2.557014 6.923273 43 H 6.634707 5.155548 4.728306 5.451708 5.951569 44 H 11.118524 7.022782 4.761755 5.206004 7.232483 45 H 4.577149 6.858214 5.956294 7.123158 6.761534 46 H 4.595068 5.618621 4.621727 6.122139 3.872488 47 H 2.676559 8.970886 7.768901 9.178632 8.258394 48 H 2.680066 8.084005 6.820487 8.447562 6.137534 36 37 38 39 40 36 H 0.000000 37 H 1.764909 0.000000 38 H 4.046347 4.846997 0.000000 39 H 3.192209 4.722065 2.480727 0.000000 40 H 4.921816 6.124766 6.115033 4.945590 0.000000 41 H 4.521060 6.280263 4.829662 2.484013 4.298854 42 H 6.526705 7.254779 4.567638 5.476226 4.877201 43 H 6.814038 5.568496 6.721095 8.408109 9.359393 44 H 7.412137 8.432386 3.733610 4.848526 7.316080 45 H 8.034453 6.747383 7.505819 9.394542 11.198751 46 H 5.584871 4.924011 4.500192 6.158374 9.578928 47 H 9.775358 8.538372 8.885255 10.859944 13.315123 48 H 7.903974 7.201906 6.563950 8.238600 12.006869 41 42 43 44 45 41 H 0.000000 42 H 6.408106 0.000000 43 H 10.517703 7.612122 0.000000 44 H 6.049774 4.173162 9.332131 0.000000 45 H 11.711895 9.172117 2.250235 10.082685 0.000000 46 H 8.598256 8.093489 4.809891 7.574441 4.299395 47 H 13.286338 11.077213 4.693037 11.274446 2.444159 48 H 10.660303 10.223841 6.348743 9.116329 4.954812 46 47 48 46 H 0.000000 47 H 4.954204 0.000000 48 H 2.470492 4.304999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2676564 0.0616151 0.0587754 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 3072.1308982392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.17D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000623 -0.000591 -0.000133 Rot= 1.000000 -0.000115 -0.000009 0.000029 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 290. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3555 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3555 229. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82367526 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 0.000180684 -0.001671590 -0.001100522 2 9 0.000054536 0.000142046 -0.000075736 3 9 -0.000127800 0.000350275 0.000091685 4 8 0.000789025 0.000606368 0.000092738 5 7 0.001548762 0.001061656 0.000635215 6 7 0.000222242 -0.000621643 -0.000316250 7 7 -0.000840485 -0.000475652 -0.000492838 8 7 -0.001232349 -0.000586464 -0.000623575 9 7 0.038023233 0.011382094 -0.016872379 10 6 -0.002882066 -0.003432817 0.004846474 11 6 -0.000900004 0.004293476 -0.003814530 12 6 0.000253058 0.000670015 -0.001968047 13 6 0.000484027 0.000673590 -0.002219170 14 6 0.000652593 -0.001969063 0.001299165 15 6 -0.000204613 -0.000060010 0.001866807 16 6 0.000073227 -0.000132849 0.000248759 17 6 -0.000347495 0.000249574 -0.000224784 18 6 -0.000106164 -0.000259417 0.000004329 19 6 0.000016646 0.000335599 0.000243508 20 6 0.000002621 -0.000720757 -0.000034056 21 6 0.000040992 -0.000831131 -0.000138215 22 6 -0.000595458 0.001779277 0.000838456 23 6 0.000228051 -0.000307866 -0.000070418 24 6 0.000425267 -0.001213905 -0.000358073 25 6 0.001131396 0.000814506 0.000728881 26 6 -0.000082400 0.000169008 0.000064173 27 6 -0.000393937 0.000927961 0.000506276 28 6 -0.000082653 -0.000258398 -0.000634846 29 6 0.000685617 -0.000169564 0.000127634 30 6 -0.001039052 -0.001626612 -0.000271456 31 6 -0.037189653 -0.009594913 0.017402956 32 1 0.001604988 -0.001345705 0.000725135 33 1 0.000047890 -0.000332849 0.000093970 34 1 0.000230355 0.000419638 0.000337033 35 1 -0.000496758 0.000323745 -0.000248258 36 1 0.000032742 0.000587585 -0.000416484 37 1 0.000018839 0.000087454 0.000058613 38 1 -0.000437745 -0.000104648 -0.000330715 39 1 0.000126836 0.000353700 0.000280633 40 1 -0.000100917 -0.000099296 -0.000134696 41 1 0.000019853 0.000113298 0.000013637 42 1 -0.000012792 0.000454268 0.000177391 43 1 0.000246851 0.000062289 -0.000220947 44 1 0.000016710 0.000015354 0.000015307 45 1 -0.000193343 0.000189161 0.000058446 46 1 0.000044021 -0.000201269 -0.000078531 47 1 0.000107403 0.000061425 -0.000057608 48 1 -0.000042782 -0.000106945 -0.000055085 ------------------------------------------------------------------- Cartesian Forces: Max 0.038023233 RMS 0.005118013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043082611 RMS 0.002702878 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 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)= 0.00328966 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000932 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 3.33410 -0.00053 0.00000 -0.00062 -0.00062 3.33348 R2 3.25370 0.00003 0.00000 0.00003 0.00003 3.25373 R3 2.58044 -0.00008 0.00000 -0.00009 -0.00009 2.58036 R4 2.56419 0.00003 0.00000 0.00004 0.00004 2.56423 R5 2.67185 0.00054 0.00000 0.00062 0.00062 2.67247 R6 1.84231 -0.00001 0.00000 -0.00001 -0.00001 1.84230 R7 2.57202 0.00002 0.00000 0.00003 0.00003 2.57205 R8 2.76030 0.00003 0.00000 0.00003 0.00003 2.76033 R9 2.54216 0.00001 0.00000 0.00002 0.00002 2.54218 R10 2.45110 0.00013 0.00000 0.00015 0.00015 2.45125 R11 2.61409 -0.00001 0.00000 -0.00001 -0.00001 2.61407 R12 2.50137 0.00006 0.00000 0.00007 0.00007 2.50144 R13 2.50602 0.00011 0.00000 0.00012 0.00012 2.50615 R14 2.56649 0.00002 0.00000 0.00002 0.00002 2.56652 R15 2.15287 0.04308 0.00000 0.05000 0.05000 2.20287 R16 2.98280 -0.00063 0.00000 -0.00073 -0.00073 2.98207 R17 2.93638 -0.00006 0.00000 -0.00007 -0.00007 2.93631 R18 2.92265 -0.00020 0.00000 -0.00024 -0.00024 2.92241 R19 2.90774 0.00008 0.00000 0.00009 0.00009 2.90783 R20 2.85469 0.00022 0.00000 0.00026 0.00026 2.85494 R21 2.06035 0.00010 0.00000 0.00011 0.00011 2.06046 R22 2.06081 -0.00001 0.00000 -0.00001 -0.00001 2.06080 R23 2.05440 0.00004 0.00000 0.00004 0.00004 2.05444 R24 2.63698 0.00003 0.00000 0.00004 0.00004 2.63702 R25 2.64466 -0.00004 0.00000 -0.00004 -0.00004 2.64462 R26 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R27 2.06192 0.00002 0.00000 0.00002 0.00002 2.06195 R28 2.06443 -0.00005 0.00000 -0.00006 -0.00006 2.06438 R29 2.61791 -0.00001 0.00000 -0.00002 -0.00002 2.61789 R30 2.63227 0.00001 0.00000 0.00001 0.00001 2.63228 R31 2.04337 -0.00001 0.00000 -0.00001 -0.00001 2.04336 R32 2.59391 0.00002 0.00000 0.00002 0.00002 2.59393 R33 2.78517 0.00017 0.00000 0.00020 0.00020 2.78536 R34 2.61617 0.00002 0.00000 0.00003 0.00003 2.61619 R35 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R36 2.61502 -0.00001 0.00000 -0.00001 -0.00001 2.61501 R37 2.04520 -0.00000 0.00000 -0.00001 -0.00001 2.04519 R38 2.03893 -0.00000 0.00000 -0.00000 -0.00000 2.03892 R39 2.03740 -0.00002 0.00000 -0.00002 -0.00002 2.03738 R40 2.65652 -0.00015 0.00000 -0.00017 -0.00017 2.65635 R41 2.65466 -0.00016 0.00000 -0.00018 -0.00018 2.65447 R42 2.03953 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61823 0.00021 0.00000 0.00025 0.00025 2.61848 R44 2.04579 0.00001 0.00000 0.00001 0.00001 2.04580 R45 2.62119 0.00025 0.00000 0.00029 0.00029 2.62148 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65465 -0.00041 0.00000 -0.00047 -0.00047 2.65417 R48 2.04590 0.00004 0.00000 0.00004 0.00004 2.04594 R49 2.65094 -0.00040 0.00000 -0.00047 -0.00047 2.65047 R50 2.04634 0.00002 0.00000 0.00002 0.00002 2.04636 R51 2.69790 0.00102 0.00000 0.00119 0.00119 2.69909 A1 1.55828 0.00010 0.00000 0.00011 0.00011 1.55840 A2 1.88627 0.00005 0.00000 0.00006 0.00006 1.88633 A3 2.10230 0.00023 0.00000 0.00027 0.00027 2.10257 A4 1.90561 -0.00003 0.00000 -0.00003 -0.00003 1.90558 A5 2.27354 -0.00018 0.00000 -0.00021 -0.00021 2.27333 A6 1.96643 -0.00010 0.00000 -0.00011 -0.00012 1.96632 A7 1.79828 0.00005 0.00000 0.00006 0.00006 1.79834 A8 1.79887 -0.00000 0.00000 -0.00001 -0.00001 1.79887 A9 1.88362 -0.00055 0.00000 -0.00063 -0.00063 1.88298 A10 1.91721 -0.00071 0.00000 -0.00082 -0.00082 1.91639 A11 1.93114 -0.00048 0.00000 -0.00056 -0.00056 1.93058 A12 1.91196 0.00052 0.00000 0.00060 0.00060 1.91256 A13 1.89555 0.00072 0.00000 0.00084 0.00084 1.89639 A14 1.92373 0.00050 0.00000 0.00058 0.00058 1.92431 A15 1.94187 0.00030 0.00000 0.00035 0.00035 1.94222 A16 1.97834 0.00019 0.00000 0.00022 0.00022 1.97856 A17 1.83933 0.00078 0.00000 0.00091 0.00091 1.84024 A18 1.92222 -0.00008 0.00000 -0.00009 -0.00009 1.92213 A19 1.89728 -0.00041 0.00000 -0.00048 -0.00048 1.89681 A20 1.88042 -0.00083 0.00000 -0.00096 -0.00096 1.87946 A21 1.95915 0.00020 0.00000 0.00024 0.00024 1.95939 A22 1.88408 0.00005 0.00000 0.00005 0.00005 1.88413 A23 1.87398 -0.00021 0.00000 -0.00025 -0.00025 1.87373 A24 1.90180 -0.00014 0.00000 -0.00016 -0.00016 1.90164 A25 1.93825 0.00025 0.00000 0.00029 0.00029 1.93855 A26 1.90518 -0.00017 0.00000 -0.00019 -0.00019 1.90499 A27 2.16020 -0.00051 0.00000 -0.00060 -0.00060 2.15960 A28 2.10245 0.00037 0.00000 0.00043 0.00043 2.10288 A29 2.02044 0.00014 0.00000 0.00017 0.00017 2.02061 A30 1.93472 -0.00013 0.00000 -0.00015 -0.00015 1.93456 A31 1.93506 -0.00014 0.00000 -0.00016 -0.00016 1.93490 A32 1.91276 0.00008 0.00000 0.00009 0.00009 1.91285 A33 1.90756 -0.00030 0.00000 -0.00035 -0.00035 1.90720 A34 1.89005 0.00023 0.00000 0.00027 0.00027 1.89032 A35 1.88240 0.00028 0.00000 0.00033 0.00033 1.88273 A36 1.97631 0.00010 0.00000 0.00011 0.00011 1.97642 A37 2.10217 -0.00007 0.00000 -0.00008 -0.00008 2.10209 A38 2.20399 -0.00003 0.00000 -0.00004 -0.00004 2.20396 A39 2.08756 -0.00011 0.00000 -0.00013 -0.00013 2.08743 A40 2.02962 0.00017 0.00000 0.00020 0.00020 2.02982 A41 2.16600 -0.00006 0.00000 -0.00007 -0.00007 2.16593 A42 2.13803 -0.00010 0.00000 -0.00012 -0.00012 2.13791 A43 2.06538 -0.00025 0.00000 -0.00029 -0.00029 2.06509 A44 2.07971 0.00035 0.00000 0.00040 0.00040 2.08011 A45 1.99578 0.00002 0.00000 0.00002 0.00002 1.99580 A46 2.08267 0.00002 0.00000 0.00002 0.00002 2.08269 A47 2.20473 -0.00004 0.00000 -0.00004 -0.00004 2.20469 A48 2.04407 -0.00007 0.00000 -0.00008 -0.00008 2.04399 A49 2.11013 0.00021 0.00000 0.00024 0.00024 2.11037 A50 2.12898 -0.00014 0.00000 -0.00016 -0.00016 2.12882 A51 2.06356 -0.00002 0.00000 -0.00002 -0.00002 2.06354 A52 2.11911 -0.00004 0.00000 -0.00004 -0.00004 2.11907 A53 2.10044 0.00006 0.00000 0.00007 0.00007 2.10051 A54 1.92579 0.00002 0.00000 0.00002 0.00002 1.92581 A55 2.14361 0.00039 0.00000 0.00045 0.00045 2.14406 A56 2.21378 -0.00041 0.00000 -0.00048 -0.00048 2.21330 A57 1.92780 -0.00010 0.00000 -0.00011 -0.00011 1.92769 A58 2.09758 0.00039 0.00000 0.00046 0.00046 2.09804 A59 2.25756 -0.00028 0.00000 -0.00032 -0.00032 2.25723 A60 2.06628 -0.00007 0.00000 -0.00008 -0.00008 2.06619 A61 2.08265 -0.00004 0.00000 -0.00004 -0.00004 2.08261 A62 2.13423 0.00011 0.00000 0.00013 0.00013 2.13436 A63 2.12138 0.00008 0.00000 0.00009 0.00009 2.12147 A64 2.09437 0.00004 0.00000 0.00005 0.00005 2.09441 A65 2.06740 -0.00011 0.00000 -0.00013 -0.00013 2.06727 A66 1.99602 -0.00002 0.00000 -0.00002 -0.00002 1.99599 A67 2.12743 0.00002 0.00000 0.00002 0.00002 2.12745 A68 2.15968 0.00001 0.00000 0.00002 0.00002 2.15970 A69 2.11277 -0.00004 0.00000 -0.00004 -0.00004 2.11273 A70 2.10291 -0.00014 0.00000 -0.00016 -0.00016 2.10275 A71 2.06749 0.00018 0.00000 0.00021 0.00021 2.06769 A72 2.11199 0.00001 0.00000 0.00001 0.00001 2.11200 A73 2.07862 0.00002 0.00000 0.00002 0.00002 2.07864 A74 2.09254 -0.00003 0.00000 -0.00003 -0.00003 2.09251 A75 2.09249 0.00013 0.00000 0.00016 0.00016 2.09265 A76 2.09590 0.00005 0.00000 0.00006 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0.00093 0.00093 -0.01486 D29 3.13717 0.00004 0.00000 0.00005 0.00005 3.13722 D30 -0.91795 -0.00017 0.00000 -0.00020 -0.00020 -0.91814 D31 1.25973 0.00012 0.00000 0.00014 0.00014 1.25987 D32 -2.97126 -0.00029 0.00000 -0.00034 -0.00034 -2.97160 D33 -3.00486 0.00071 0.00000 0.00082 0.00082 -3.00403 D34 -0.82718 0.00100 0.00000 0.00116 0.00116 -0.82603 D35 1.22502 0.00059 0.00000 0.00068 0.00068 1.22570 D36 1.17634 -0.00065 0.00000 -0.00075 -0.00075 1.17559 D37 -2.92917 -0.00036 0.00000 -0.00042 -0.00042 -2.92959 D38 -0.87697 -0.00077 0.00000 -0.00090 -0.00090 -0.87787 D39 1.13819 -0.00009 0.00000 -0.00010 -0.00010 1.13809 D40 -0.94778 -0.00018 0.00000 -0.00021 -0.00021 -0.94799 D41 -3.04696 -0.00004 0.00000 -0.00005 -0.00005 -3.04701 D42 -3.07884 -0.00087 0.00000 -0.00100 -0.00100 -3.07984 D43 1.11838 -0.00096 0.00000 -0.00111 -0.00111 1.11726 D44 -0.98080 -0.00082 0.00000 -0.00095 -0.00095 -0.98175 D45 -0.99410 0.00065 0.00000 0.00076 0.00076 -0.99334 D46 -3.08007 0.00056 0.00000 0.00065 0.00065 -3.07942 D47 1.10394 0.00070 0.00000 0.00081 0.00081 1.10475 D48 -3.10200 0.00016 0.00000 0.00019 0.00019 -3.10182 D49 0.05513 0.00003 0.00000 0.00003 0.00003 0.05516 D50 1.11672 0.00067 0.00000 0.00078 0.00078 1.11750 D51 -2.00933 0.00054 0.00000 0.00062 0.00062 -2.00871 D52 -0.97795 -0.00071 0.00000 -0.00083 -0.00083 -0.97878 D53 2.17918 -0.00084 0.00000 -0.00098 -0.00098 2.17820 D54 1.12444 -0.00042 0.00000 -0.00049 -0.00049 1.12396 D55 -0.99747 0.00015 0.00000 0.00017 0.00017 -0.99730 D56 -3.07348 -0.00016 0.00000 -0.00019 -0.00019 -3.07367 D57 -1.08442 -0.00084 0.00000 -0.00097 -0.00097 -1.08539 D58 3.07685 -0.00026 0.00000 -0.00031 -0.00031 3.07654 D59 1.00084 -0.00058 0.00000 -0.00067 -0.00067 1.00017 D60 -3.14087 0.00046 0.00000 0.00053 0.00053 -3.14034 D61 1.02040 0.00103 0.00000 0.00119 0.00119 1.02159 D62 -1.05561 0.00071 0.00000 0.00083 0.00083 -1.05479 D63 1.93287 0.00015 0.00000 0.00017 0.00017 1.93304 D64 -1.25218 -0.00006 0.00000 -0.00006 -0.00006 -1.25224 D65 -2.16206 0.00063 0.00000 0.00073 0.00073 -2.16133 D66 0.93607 0.00043 0.00000 0.00050 0.00050 0.93657 D67 -0.09523 -0.00039 0.00000 -0.00046 -0.00046 -0.09568 D68 3.00291 -0.00060 0.00000 -0.00069 -0.00069 3.00221 D69 0.00819 0.00001 0.00000 0.00001 0.00001 0.00820 D70 -3.12888 -0.00014 0.00000 -0.00017 -0.00017 -3.12904 D71 3.13492 0.00014 0.00000 0.00016 0.00016 3.13508 D72 -0.00215 -0.00002 0.00000 -0.00002 -0.00002 -0.00217 D73 3.13521 -0.00004 0.00000 -0.00005 -0.00005 3.13516 D74 0.00605 -0.00012 0.00000 -0.00014 -0.00014 0.00591 D75 0.00795 -0.00015 0.00000 -0.00018 -0.00018 0.00777 D76 -3.12121 -0.00024 0.00000 -0.00027 -0.00027 -3.12148 D77 -3.13943 -0.00004 0.00000 -0.00004 -0.00004 -3.13947 D78 0.00429 -0.00006 0.00000 -0.00007 -0.00007 0.00422 D79 -0.00222 0.00011 0.00000 0.00013 0.00013 -0.00209 D80 3.14149 0.00009 0.00000 0.00010 0.00010 -3.14159 D81 -0.00912 0.00022 0.00000 0.00025 0.00025 -0.00887 D82 -3.13726 -0.00008 0.00000 -0.00009 -0.00009 -3.13735 D83 3.11994 0.00030 0.00000 0.00034 0.00034 3.12029 D84 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00819 D85 -0.01868 0.00088 0.00000 0.00102 0.00102 -0.01766 D86 -3.13612 -0.00006 0.00000 -0.00007 -0.00007 -3.13618 D87 3.12487 0.00078 0.00000 0.00090 0.00090 3.12577 D88 0.00743 -0.00016 0.00000 -0.00019 -0.00019 0.00725 D89 -3.09620 -0.00017 0.00000 -0.00020 -0.00020 -3.09641 D90 0.03649 0.00006 0.00000 0.00008 0.00008 0.03657 D91 0.04335 -0.00007 0.00000 -0.00008 -0.00008 0.04327 D92 -3.10714 0.00017 0.00000 0.00020 0.00020 -3.10694 D93 3.13520 0.00020 0.00000 0.00023 0.00023 3.13544 D94 0.00112 -0.00005 0.00000 -0.00005 -0.00005 0.00107 D95 -0.00854 0.00022 0.00000 0.00026 0.00026 -0.00828 D96 3.14057 -0.00002 0.00000 -0.00003 -0.00003 3.14054 D97 -3.12969 -0.00036 0.00000 -0.00042 -0.00042 -3.13011 D98 0.00432 -0.00011 0.00000 -0.00013 -0.00013 0.00419 D99 -0.00140 -0.00007 0.00000 -0.00008 -0.00008 -0.00148 D100 3.13261 0.00018 0.00000 0.00021 0.00021 3.13282 D101 3.13898 0.00010 0.00000 0.00012 0.00012 3.13910 D102 0.00361 0.00002 0.00000 0.00002 0.00002 0.00363 D103 0.00615 -0.00014 0.00000 -0.00016 -0.00016 0.00600 D104 -3.12922 -0.00022 0.00000 -0.00026 -0.00026 -3.12948 D105 -3.13993 -0.00006 0.00000 -0.00007 -0.00007 -3.14001 D106 0.00986 -0.00025 0.00000 -0.00029 -0.00029 0.00957 D107 -0.00696 0.00017 0.00000 0.00020 0.00020 -0.00677 D108 -3.14035 -0.00002 0.00000 -0.00002 -0.00002 -3.14037 D109 -0.00302 0.00010 0.00000 0.00011 0.00011 -0.00291 D110 -3.13920 -0.00005 0.00000 -0.00006 -0.00006 -3.13926 D111 3.13248 0.00018 0.00000 0.00020 0.00020 3.13269 D112 -0.00370 0.00003 0.00000 0.00003 0.00003 -0.00366 D113 0.00463 -0.00016 0.00000 -0.00019 -0.00019 0.00444 D114 -3.13717 -0.00009 0.00000 -0.00011 -0.00011 -3.13728 D115 3.13796 0.00003 0.00000 0.00003 0.00003 3.13799 D116 -0.00385 0.00010 0.00000 0.00011 0.00011 -0.00374 D117 0.00053 -0.00008 0.00000 -0.00010 -0.00010 0.00044 D118 -3.13915 -0.00019 0.00000 -0.00022 -0.00022 -3.13937 D119 3.13672 0.00006 0.00000 0.00007 0.00007 3.13679 D120 -0.00296 -0.00004 0.00000 -0.00005 -0.00005 -0.00301 D121 -0.00133 0.00012 0.00000 0.00014 0.00014 -0.00120 D122 3.13834 0.00023 0.00000 0.00026 0.00026 3.13860 D123 3.14047 0.00005 0.00000 0.00005 0.00005 3.14053 D124 -0.00304 0.00016 0.00000 0.00018 0.00018 -0.00286 Item Value Threshold Converged? Maximum Force 0.043083 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.042467 0.001800 NO RMS Displacement 0.003290 0.001200 NO Predicted change in Energy=-5.425062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746725 -1.692390 2.560823 2 9 0 -3.591727 -1.140515 1.744268 3 9 0 -7.046947 -1.248325 -1.426853 4 8 0 -0.919675 0.311964 -1.311257 5 7 0 -2.164441 2.081010 0.713482 6 7 0 1.554221 -1.002212 0.221662 7 7 0 -1.862371 2.800172 -0.401898 8 7 0 -3.402113 3.887245 0.833968 9 7 0 8.723111 0.922664 -1.606079 10 6 0 -1.586363 -0.189359 -0.169242 11 6 0 -0.892743 -1.546371 0.240179 12 6 0 -1.468301 0.828884 0.998499 13 6 0 -3.073687 -0.470068 -0.486498 14 6 0 -0.813528 -2.515216 -0.952649 15 6 0 0.476850 -1.359092 0.849746 16 6 0 -3.994389 -0.927674 0.457001 17 6 0 -3.570076 -0.287139 -1.782130 18 6 0 2.664814 -0.967626 1.045633 19 6 0 -5.324676 -1.195118 0.177807 20 6 0 -4.899645 -0.534372 -2.115913 21 6 0 -3.079586 2.750950 1.436963 22 6 0 2.415604 -1.326840 2.346796 23 6 0 -5.750423 -0.987545 -1.123076 24 6 0 3.967904 -0.567996 0.484577 25 6 0 -2.640006 3.865511 -0.289984 26 6 0 5.136386 -0.568196 1.265977 27 6 0 4.064472 -0.184785 -0.863374 28 6 0 6.356635 -0.193311 0.727043 29 6 0 5.280523 0.193351 -1.413495 30 6 0 6.437980 0.191283 -0.621352 31 6 0 7.695290 0.575454 -1.179572 32 1 0 -1.537797 -1.983500 1.002864 33 1 0 -0.415103 1.059569 1.162238 34 1 0 -1.891239 0.423892 1.914486 35 1 0 -0.174676 -2.112377 -1.737280 36 1 0 -1.806255 -2.710458 -1.361244 37 1 0 -0.393132 -3.468222 -0.623361 38 1 0 -1.086554 1.271120 -1.362270 39 1 0 -2.887211 0.048324 -2.550485 40 1 0 -5.994474 -1.548633 0.950193 41 1 0 -5.264074 -0.390656 -3.124795 42 1 0 -3.474065 2.379564 2.370021 43 1 0 3.094089 -1.379697 3.183002 44 1 0 -2.647455 4.646810 -1.034536 45 1 0 5.101728 -0.868406 2.305535 46 1 0 3.171903 -0.179721 -1.473901 47 1 0 7.247288 -0.201276 1.342542 48 1 0 5.338814 0.490152 -2.453283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448988 0.000000 3 F 8.765847 4.691074 0.000000 4 O 4.667690 4.311125 6.323870 0.000000 5 N 5.111370 3.671224 6.285250 2.962860 0.000000 6 N 2.569060 5.368262 8.761179 3.193283 4.855573 7 N 5.980653 4.808920 6.657378 2.811902 1.361071 8 N 7.164301 5.113019 6.691053 4.852538 2.192905 9 N 9.371463 12.928139 15.919800 9.666601 11.192002 10 C 3.893027 2.930479 5.702716 1.414212 2.503588 11 C 2.845095 3.116331 6.382950 2.420968 3.872870 12 C 3.701894 2.990593 6.427940 2.429645 1.460706 13 C 5.037438 2.386249 4.156530 2.435482 2.962209 14 C 3.931401 4.108717 6.378510 2.851809 5.072105 15 C 1.764002 4.171482 7.861468 3.068003 4.339272 16 C 5.242997 1.365465 3.601366 3.757300 3.530817 17 C 6.282574 3.628251 3.624739 2.757765 3.716452 18 C 2.549539 6.297800 10.025481 4.476700 5.720682 19 C 6.541250 2.336641 2.354566 4.888010 4.583344 20 C 7.422557 4.120565 2.365467 4.147761 4.725150 21 C 5.970510 3.937032 6.319461 4.262228 1.345264 22 C 1.721799 6.040347 10.187564 5.214511 5.937842 23 C 7.502056 3.592357 1.356930 5.006023 5.064409 24 C 3.993878 7.685222 11.200150 5.280888 6.683957 25 C 7.105443 5.486734 6.845795 4.078019 2.101798 26 C 4.712702 8.759924 12.495899 6.640232 7.786245 27 C 5.000544 8.144360 11.176415 5.028825 6.813197 28 C 6.089424 10.044991 13.616473 7.573285 8.819379 29 C 6.317163 9.511440 12.411491 6.202175 7.969616 30 C 6.787109 10.390614 13.585454 7.390914 8.908114 31 C 8.210739 11.785166 14.856677 8.619999 10.152076 32 H 2.780472 2.340712 6.065866 3.317588 4.122701 33 H 3.298357 3.907694 7.484057 2.632810 2.074827 34 H 3.443146 2.316895 6.367274 3.370740 2.064725 35 H 4.415774 4.974126 6.933329 2.571759 5.248799 36 H 4.789235 3.911118 5.441231 3.150168 5.233636 37 H 3.819932 4.610304 7.060226 3.878176 5.976509 38 H 5.247281 4.662881 6.471326 0.974901 2.475178 39 H 6.508536 4.511606 4.499694 2.340169 3.912504 40 H 6.932428 2.563262 2.616912 5.859144 5.281997 41 H 8.375588 5.202577 2.607151 4.759874 5.518082 42 H 5.867902 3.577201 6.351639 4.934743 2.132691 43 H 2.448469 6.843047 11.140405 6.258624 6.762185 44 H 8.039435 6.488954 7.366278 4.674686 3.142005 45 H 4.439614 8.715803 12.714769 7.122622 8.001931 46 H 4.944558 7.551585 10.274678 4.124222 6.194523 47 H 6.779746 10.887048 14.597637 8.602636 9.704906 48 H 7.140871 10.001654 12.549220 6.364327 8.298076 6 7 8 9 10 6 N 0.000000 7 N 5.149762 0.000000 8 N 6.989059 2.253863 0.000000 9 N 7.644525 10.817926 12.718633 0.000000 10 C 3.267538 3.011246 4.574066 10.468349 0.000000 11 C 2.506807 4.499430 6.014458 10.097992 1.578042 12 C 3.618291 2.449975 3.622191 10.519387 1.553827 13 C 4.711921 3.488397 4.564830 11.931371 1.546474 14 C 3.045394 5.445801 7.133322 10.158419 2.573055 15 C 1.297143 4.933360 6.524618 8.901590 2.581367 16 C 5.554098 4.379502 4.865833 13.015945 2.595357 17 C 5.548416 3.788506 4.929266 12.353827 2.558531 18 C 1.383308 6.065233 7.773170 6.878061 4.489335 19 C 6.881741 5.318454 5.473318 14.318085 3.886770 20 C 6.880081 4.825149 5.522236 13.709937 3.858290 21 C 6.085667 2.205775 1.326195 12.325031 3.668110 22 C 2.315937 6.548941 7.957460 7.776254 4.862104 23 C 7.427406 5.475751 5.753969 14.607032 4.345837 24 C 2.466483 6.791355 8.619072 5.404155 5.605420 25 C 6.445778 1.323703 1.358141 11.811557 4.191267 26 C 3.756444 7.944200 9.640723 4.830731 6.884673 27 C 2.854269 6.652097 8.672502 4.845716 5.693310 28 C 4.896214 8.819723 10.578068 3.505576 7.993407 29 C 4.241278 7.670709 9.699696 3.524258 6.989188 30 C 5.097667 8.703464 10.611575 2.593536 8.046078 31 C 6.493475 9.843934 11.754772 1.165709 9.367752 32 H 3.336732 4.996221 6.161968 10.979008 2.143626 33 H 3.002309 2.751510 4.126226 9.549307 2.168988 34 H 4.095195 3.318610 3.930022 11.194087 2.193388 35 H 2.838838 5.363273 7.281698 9.402090 2.854750 36 H 4.088581 5.593794 7.134101 11.141233 2.797349 37 H 3.253836 6.442086 8.079645 10.166194 3.518660 38 H 3.827606 1.965249 4.126667 9.818879 1.950929 39 H 5.339919 3.638597 5.143633 11.681436 2.723787 40 H 7.603429 6.149352 6.023505 15.140976 4.746810 41 H 7.619837 5.400660 6.118753 14.130557 4.722433 42 H 6.429270 3.233884 2.153541 12.911352 4.075615 43 H 3.359051 7.408732 8.686729 7.740933 5.878866 44 H 7.151472 2.103962 2.153545 11.978551 5.026249 45 H 4.116460 8.323902 9.853783 5.623439 7.163532 46 H 2.483610 5.947509 8.067475 5.661151 4.933895 47 H 5.857379 9.748726 11.418599 3.483627 8.962089 48 H 4.868843 7.835907 9.937307 3.515435 7.323705 11 12 13 14 15 11 C 0.000000 12 C 2.558936 0.000000 13 C 2.538307 2.543572 0.000000 14 C 1.538758 3.926668 3.083545 0.000000 15 C 1.510771 2.931378 3.896437 2.500066 0.000000 16 C 3.170174 3.124073 1.395451 3.824301 4.509140 17 C 3.583784 3.659899 1.399473 3.640181 4.945044 18 C 3.693225 4.506918 5.960318 4.299655 2.231324 19 C 4.446268 4.431901 2.456410 4.834361 5.842610 20 C 4.757161 4.830337 2.448111 4.687567 6.195320 21 C 4.968052 2.546139 3.751626 6.211101 5.466763 22 C 3.928255 4.642174 6.236500 4.767166 2.449687 23 C 5.076200 5.112442 2.799630 5.170663 6.542859 24 C 4.964156 5.636286 7.108909 5.359047 3.598145 25 C 5.711608 3.500598 4.361645 6.669995 6.189527 26 C 6.193503 6.756128 8.395600 6.641887 4.744475 27 C 5.257920 5.925004 7.153792 5.406826 4.145456 28 C 7.390622 7.896087 9.512111 7.721648 5.995496 29 C 6.623480 7.195015 8.431624 6.684772 5.532415 30 C 7.582953 8.095661 9.535585 7.747210 6.332682 31 C 8.959472 9.422294 10.841786 9.055590 7.743802 32 H 1.090351 2.813247 2.620617 2.152050 2.114742 33 H 2.805219 1.090528 3.482268 4.172599 2.596757 34 H 2.771684 1.087165 2.821715 4.245030 3.149690 35 H 2.178607 4.220068 3.558918 1.089062 2.772116 36 H 2.180403 4.267264 2.718623 1.091135 3.453583 37 H 2.165369 4.717154 4.024057 1.092421 2.715758 38 H 3.247100 2.431981 2.783417 3.818203 3.775613 39 H 3.782692 3.901009 2.136246 3.664011 4.985910 40 H 5.150902 5.112843 3.429049 5.603329 6.474878 41 H 5.636246 5.735567 3.429972 5.388816 7.049330 42 H 5.158722 2.882493 4.054677 6.486714 5.647876 43 H 4.958106 5.519537 7.234232 5.801938 3.506344 44 H 6.561966 4.483323 5.163764 7.393552 7.027279 45 H 6.376442 6.910457 8.648210 6.951115 4.873355 46 H 4.618133 5.353647 6.329823 4.648645 3.748808 47 H 8.323737 8.783001 10.485236 8.694768 6.886380 48 H 7.087628 7.639788 8.692551 7.009669 6.161850 16 17 18 19 20 16 C 0.000000 17 C 2.367284 0.000000 18 C 6.685287 6.879909 0.000000 19 C 1.385330 2.782877 8.039703 0.000000 20 C 2.755732 1.392943 8.210002 2.424539 0.000000 21 C 3.915286 4.453440 6.854128 4.711407 5.169998 22 C 6.694674 7.345568 1.372650 8.039515 8.605618 23 C 2.363025 2.383031 8.690220 1.384429 1.383804 24 C 7.970460 7.876419 1.473952 9.318768 9.241056 25 C 5.036562 4.509549 7.299603 5.747717 5.272471 26 C 9.173587 9.228890 2.513317 10.536174 10.590573 27 C 8.200031 7.690313 2.493229 9.500575 9.057950 28 C 10.380554 10.239352 3.785579 11.737048 11.614757 29 C 9.527824 8.871294 3.773210 10.813433 10.230288 30 C 10.547475 10.086499 4.284704 11.871008 11.458710 31 C 11.899006 11.314398 5.712996 13.209728 12.678361 32 H 2.729025 3.842393 4.323861 3.955087 4.809237 33 H 4.154248 4.520705 3.689038 5.491505 5.779104 34 H 2.893826 4.121774 4.842401 4.174414 5.119853 35 H 4.561643 3.855158 4.137362 5.570585 4.995878 36 H 3.357419 3.026662 5.368517 4.128464 3.856675 37 H 4.537688 4.642737 4.288304 5.488989 5.580668 38 H 4.074303 2.961813 4.988260 5.139635 4.285726 39 H 3.350132 1.081300 6.692473 3.864060 2.139692 40 H 2.151551 3.864539 8.679283 1.081749 3.410041 41 H 3.837936 2.164046 8.977340 3.399708 1.082269 42 H 3.855931 4.935674 7.116426 4.583548 5.535965 43 H 7.608016 8.381963 2.218654 8.940965 9.627713 44 H 5.925688 5.074838 8.004323 6.539527 5.752076 45 H 9.282237 9.604533 2.745132 10.646308 10.940212 46 H 7.459460 6.749875 2.688120 8.714988 8.104804 47 H 11.299873 11.259943 4.655590 12.664858 12.634075 48 H 9.878697 8.967884 4.638729 11.111831 10.295121 21 22 23 24 25 21 C 0.000000 22 C 6.903136 0.000000 23 C 5.259612 8.879141 0.000000 24 C 7.847902 2.540343 9.859334 0.000000 25 C 2.101862 7.711830 5.824164 7.995024 0.000000 26 C 8.862740 3.024296 11.153746 1.405680 9.085761 27 C 8.059011 3.785267 9.851093 1.404687 7.853897 28 C 9.910344 4.409106 12.273329 2.430064 9.922093 29 C 9.195534 4.965736 11.097776 2.430081 8.802376 30 C 10.068397 5.224376 12.255551 2.810846 9.798959 31 C 11.299424 6.627902 13.536372 4.239135 10.882747 32 H 4.998057 4.226907 4.822630 5.708330 6.090752 33 H 3.167919 3.887291 6.154590 4.724293 3.864254 34 H 2.656199 4.669139 5.110014 6.112123 4.155128 35 H 6.493556 4.899622 5.721140 4.948003 6.626286 36 H 6.267241 5.786886 4.310640 6.429472 6.714619 37 H 7.080965 4.614797 5.924867 5.353268 7.677449 38 H 3.741360 5.724655 5.187530 5.686891 3.208407 39 H 4.820886 7.348081 3.362813 7.522237 4.443185 40 H 5.217272 8.528137 2.161671 10.021349 6.488717 41 H 5.954100 9.475875 2.144689 9.914053 5.747768 42 H 1.078952 6.958891 5.359194 8.223497 3.159007 43 H 7.630541 1.078135 9.844871 2.950239 8.511973 44 H 3.144730 8.529506 6.432901 8.559490 1.079277 45 H 8.988217 2.725276 11.381509 2.166031 9.438281 46 H 7.492868 4.060247 8.965688 2.149421 7.179404 47 H 10.740991 5.061679 13.252849 3.409538 10.814920 48 H 9.545401 5.906554 11.266065 3.410292 8.929417 26 27 28 29 30 26 C 0.000000 27 C 2.414568 0.000000 28 C 1.385639 2.789894 0.000000 29 C 2.789319 1.387227 2.426815 0.000000 30 C 2.415153 2.415272 1.404528 1.402570 0.000000 31 C 3.719763 3.723007 2.453198 2.455977 1.428295 32 H 6.827667 6.172815 8.099563 7.554268 8.425009 33 H 5.786139 5.071303 6.900401 6.310696 7.134414 34 H 7.126873 6.599810 8.355740 7.909664 8.709792 35 H 6.293761 4.738112 7.239733 5.931308 7.090795 36 H 7.726050 6.410330 8.793733 7.658803 8.771257 37 H 6.523444 5.541552 7.622859 6.798660 7.749585 38 H 7.001124 5.376023 7.868344 6.457854 7.637644 39 H 8.906379 7.157275 9.810671 8.247767 9.523717 40 H 11.178418 10.311717 12.427252 11.651055 12.651600 41 H 11.290703 9.600947 12.244039 10.698511 11.980983 42 H 9.167772 8.594199 10.293770 9.784545 10.582321 43 H 2.916247 4.329274 4.252464 5.327547 5.303083 44 H 9.647632 8.271854 10.373213 9.101084 10.127565 45 H 1.082593 3.403707 2.126542 3.871754 3.387503 46 H 3.393677 1.081411 3.871287 2.142221 3.395842 47 H 2.143922 3.872552 1.082666 3.408759 2.160083 48 H 3.872205 2.146462 3.408454 1.082889 2.157188 31 32 33 34 35 31 C 0.000000 32 H 9.826554 0.000000 33 H 8.455585 3.247478 0.000000 34 H 10.074607 2.598367 1.774525 0.000000 35 H 8.334977 3.063184 4.304213 4.765988 0.000000 36 H 10.055326 2.487879 4.745141 4.534510 1.777963 37 H 9.059980 2.481787 4.867210 4.881961 1.768291 38 H 8.811249 4.048460 2.620828 3.478856 3.524231 39 H 10.683941 4.309932 4.573647 4.590096 3.561990 40 H 14.016322 4.478153 6.162553 4.653735 6.435089 41 H 13.140106 5.784450 6.632822 6.118321 5.549008 42 H 11.857862 4.965338 3.543779 2.556854 6.923396 43 H 6.635188 5.154799 4.727359 5.451198 5.952379 44 H 11.116175 7.024482 4.762091 5.205922 7.231534 45 H 4.577910 6.857382 5.954800 7.122117 6.762563 46 H 4.595427 5.618653 4.620788 6.122166 3.873515 47 H 2.676766 8.970476 7.767527 9.177725 8.259732 48 H 2.680036 8.084039 6.819369 8.447217 6.138762 36 37 38 39 40 36 H 0.000000 37 H 1.765105 0.000000 38 H 4.046101 4.846461 0.000000 39 H 3.192748 4.722323 2.479809 0.000000 40 H 4.922780 6.126658 6.114423 4.945715 0.000000 41 H 4.521958 6.281295 4.829045 2.484354 4.298827 42 H 6.527806 7.255969 4.567149 5.476355 4.878433 43 H 6.814284 5.568756 6.720423 8.407619 9.360339 44 H 7.412405 8.432365 3.733511 4.847851 7.316091 45 H 8.034840 6.747663 7.505011 9.393853 11.199347 46 H 5.585640 4.924137 4.500206 6.158238 9.579803 47 H 9.776149 8.538954 8.884643 10.859376 13.315915 48 H 7.904965 7.202260 6.563960 8.238455 12.007653 41 42 43 44 45 41 H 0.000000 42 H 6.408686 0.000000 43 H 10.517860 7.611413 0.000000 44 H 6.049127 4.173092 9.331223 0.000000 45 H 11.711814 9.170479 2.249885 10.080849 0.000000 46 H 8.598584 8.092871 4.809651 7.573200 4.299145 47 H 13.286352 11.075372 4.693084 11.272106 2.444555 48 H 10.660581 10.222572 6.348451 9.114337 4.954618 46 47 48 46 H 0.000000 47 H 4.953946 0.000000 48 H 2.470511 4.304490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675191 0.0615733 0.0587318 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 3071.2505472504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.20D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000362 0.000021 -0.000306 Rot= 1.000000 -0.000054 -0.000017 -0.000004 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3556 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1646 1441. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82427339 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000265188 -0.001572981 -0.000946959 2 9 0.000053340 0.000130572 -0.000069623 3 9 -0.000113118 0.000340041 0.000088467 4 8 0.000780840 0.000557250 0.000117856 5 7 0.001490770 0.001051795 0.000631995 6 7 0.000191355 -0.000580833 -0.000297467 7 7 -0.000774634 -0.000418710 -0.000446559 8 7 -0.001107424 -0.000583012 -0.000567472 9 7 -0.016946052 -0.007061041 0.006011258 10 6 -0.002749797 -0.003174442 0.004522052 11 6 -0.000836872 0.004048422 -0.003614740 12 6 0.000219407 0.000632494 -0.001860585 13 6 0.000453059 0.000605632 -0.002046905 14 6 0.000622672 -0.001859793 0.001242326 15 6 -0.000157166 -0.000039762 0.001634600 16 6 0.000061142 -0.000125074 0.000220137 17 6 -0.000303012 0.000239258 -0.000191296 18 6 -0.000032231 -0.000200756 -0.000090320 19 6 0.000015235 0.000326856 0.000229468 20 6 0.000021490 -0.000693341 -0.000037427 21 6 -0.000043894 -0.000756674 -0.000189557 22 6 -0.000590396 0.001677417 0.000828008 23 6 0.000198859 -0.000297028 -0.000071900 24 6 0.000196686 -0.001237492 -0.000247921 25 6 0.001039896 0.000704094 0.000687111 26 6 0.000244175 0.000219082 0.000048025 27 6 -0.000144586 0.000999899 0.000244488 28 6 -0.000160260 -0.000478829 0.000192912 29 6 -0.000079959 -0.000172877 -0.000320892 30 6 0.000613630 -0.000973293 -0.000857955 31 6 0.016418634 0.008272144 -0.005021808 32 1 0.001515194 -0.001265062 0.000681276 33 1 0.000049230 -0.000324942 0.000084250 34 1 0.000226146 0.000396281 0.000322532 35 1 -0.000473185 0.000300415 -0.000241268 36 1 0.000035070 0.000557999 -0.000397226 37 1 0.000013644 0.000081614 0.000057168 38 1 -0.000437511 -0.000101047 -0.000328169 39 1 0.000098351 0.000341789 0.000249998 40 1 -0.000089756 -0.000096580 -0.000123982 41 1 0.000013918 0.000108532 0.000014580 42 1 0.000012346 0.000410983 0.000169552 43 1 0.000221086 0.000042490 -0.000190063 44 1 0.000021164 0.000012920 0.000016210 45 1 -0.000138078 0.000195687 0.000040242 46 1 0.000065154 -0.000189408 -0.000091305 47 1 0.000062659 0.000058000 -0.000063819 48 1 -0.000042410 -0.000108691 -0.000019293 ------------------------------------------------------------------- Cartesian Forces: Max 0.016946052 RMS 0.002433099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019244561 RMS 0.001249250 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00386208 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33348 -0.00040 0.00000 -0.00103 -0.00103 3.33245 R2 3.25373 -0.00006 0.00000 -0.00015 -0.00015 3.25357 R3 2.58036 -0.00007 0.00000 -0.00018 -0.00018 2.58017 R4 2.56423 0.00002 0.00000 0.00006 0.00006 2.56429 R5 2.67247 0.00049 0.00000 0.00128 0.00128 2.67376 R6 1.84230 -0.00001 0.00000 -0.00002 -0.00002 1.84227 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.76033 0.00001 0.00000 0.00002 0.00002 2.76035 R9 2.54218 -0.00001 0.00000 -0.00002 -0.00002 2.54216 R10 2.45125 0.00006 0.00000 0.00014 0.00014 2.45139 R11 2.61407 -0.00004 0.00000 -0.00010 -0.00010 2.61398 R12 2.50144 0.00001 0.00000 0.00004 0.00004 2.50147 R13 2.50615 0.00004 0.00000 0.00011 0.00011 2.50626 R14 2.56652 0.00001 0.00000 0.00001 0.00001 2.56653 R15 2.20287 -0.01924 0.00000 -0.05000 -0.05000 2.15287 R16 2.98207 -0.00059 0.00000 -0.00154 -0.00154 2.98053 R17 2.93631 -0.00006 0.00000 -0.00014 -0.00014 2.93616 R18 2.92241 -0.00020 0.00000 -0.00051 -0.00051 2.92190 R19 2.90783 0.00007 0.00000 0.00019 0.00019 2.90802 R20 2.85494 0.00019 0.00000 0.00050 0.00050 2.85545 R21 2.06046 0.00009 0.00000 0.00023 0.00023 2.06069 R22 2.06080 -0.00001 0.00000 -0.00002 -0.00002 2.06078 R23 2.05444 0.00003 0.00000 0.00009 0.00009 2.05453 R24 2.63702 0.00003 0.00000 0.00007 0.00007 2.63709 R25 2.64462 -0.00003 0.00000 -0.00009 -0.00009 2.64453 R26 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R27 2.06195 0.00002 0.00000 0.00004 0.00004 2.06199 R28 2.06438 -0.00005 0.00000 -0.00012 -0.00012 2.06425 R29 2.61789 -0.00002 0.00000 -0.00005 -0.00005 2.61784 R30 2.63228 0.00001 0.00000 0.00002 0.00002 2.63230 R31 2.04336 -0.00001 0.00000 -0.00003 -0.00003 2.04334 R32 2.59393 0.00005 0.00000 0.00012 0.00012 2.59405 R33 2.78536 -0.00002 0.00000 -0.00006 -0.00006 2.78531 R34 2.61619 0.00002 0.00000 0.00005 0.00005 2.61625 R35 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R36 2.61501 -0.00001 0.00000 -0.00003 -0.00003 2.61499 R37 2.04519 -0.00000 0.00000 -0.00001 -0.00001 2.04518 R38 2.03892 -0.00000 0.00000 -0.00001 -0.00001 2.03892 R39 2.03738 -0.00001 0.00000 -0.00003 -0.00003 2.03735 R40 2.65635 0.00008 0.00000 0.00021 0.00021 2.65656 R41 2.65447 0.00007 0.00000 0.00018 0.00018 2.65465 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61848 -0.00012 0.00000 -0.00031 -0.00031 2.61817 R44 2.04580 -0.00001 0.00000 -0.00003 -0.00003 2.04578 R45 2.62148 -0.00009 0.00000 -0.00025 -0.00025 2.62123 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65417 0.00018 0.00000 0.00047 0.00047 2.65464 R48 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R49 2.65047 0.00020 0.00000 0.00051 0.00051 2.65098 R50 2.04636 -0.00001 0.00000 -0.00004 -0.00004 2.04633 R51 2.69909 -0.00051 0.00000 -0.00133 -0.00133 2.69775 A1 1.55840 0.00009 0.00000 0.00023 0.00023 1.55862 A2 1.88633 0.00005 0.00000 0.00013 0.00013 1.88646 A3 2.10257 0.00020 0.00000 0.00053 0.00053 2.10309 A4 1.90558 -0.00001 0.00000 -0.00003 -0.00003 1.90555 A5 2.27333 -0.00017 0.00000 -0.00045 -0.00045 2.27288 A6 1.96632 -0.00013 0.00000 -0.00033 -0.00033 1.96598 A7 1.79834 0.00003 0.00000 0.00007 0.00007 1.79841 A8 1.79887 -0.00000 0.00000 -0.00001 -0.00001 1.79886 A9 1.88298 -0.00052 0.00000 -0.00134 -0.00134 1.88164 A10 1.91639 -0.00066 0.00000 -0.00171 -0.00171 1.91468 A11 1.93058 -0.00044 0.00000 -0.00114 -0.00114 1.92944 A12 1.91256 0.00048 0.00000 0.00125 0.00125 1.91380 A13 1.89639 0.00067 0.00000 0.00173 0.00173 1.89811 A14 1.92431 0.00047 0.00000 0.00122 0.00121 1.92552 A15 1.94222 0.00030 0.00000 0.00078 0.00078 1.94300 A16 1.97856 0.00018 0.00000 0.00046 0.00047 1.97902 A17 1.84024 0.00073 0.00000 0.00190 0.00190 1.84214 A18 1.92213 -0.00008 0.00000 -0.00020 -0.00020 1.92194 A19 1.89681 -0.00039 0.00000 -0.00102 -0.00102 1.89579 A20 1.87946 -0.00078 0.00000 -0.00203 -0.00203 1.87743 A21 1.95939 0.00018 0.00000 0.00046 0.00046 1.95985 A22 1.88413 0.00005 0.00000 0.00014 0.00014 1.88427 A23 1.87373 -0.00019 0.00000 -0.00050 -0.00050 1.87324 A24 1.90164 -0.00013 0.00000 -0.00033 -0.00033 1.90131 A25 1.93855 0.00024 0.00000 0.00061 0.00061 1.93916 A26 1.90499 -0.00016 0.00000 -0.00042 -0.00042 1.90457 A27 2.15960 -0.00048 0.00000 -0.00124 -0.00124 2.15836 A28 2.10288 0.00035 0.00000 0.00090 0.00090 2.10378 A29 2.02061 0.00013 0.00000 0.00035 0.00035 2.02095 A30 1.93456 -0.00011 0.00000 -0.00029 -0.00029 1.93427 A31 1.93490 -0.00013 0.00000 -0.00034 -0.00034 1.93455 A32 1.91285 0.00007 0.00000 0.00019 0.00019 1.91303 A33 1.90720 -0.00030 0.00000 -0.00077 -0.00077 1.90644 A34 1.89032 0.00022 0.00000 0.00057 0.00057 1.89089 A35 1.88273 0.00027 0.00000 0.00069 0.00069 1.88342 A36 1.97642 0.00010 0.00000 0.00025 0.00025 1.97667 A37 2.10209 -0.00008 0.00000 -0.00020 -0.00020 2.10189 A38 2.20396 -0.00003 0.00000 -0.00007 -0.00007 2.20388 A39 2.08743 -0.00011 0.00000 -0.00028 -0.00028 2.08715 A40 2.02982 0.00016 0.00000 0.00042 0.00042 2.03024 A41 2.16593 -0.00005 0.00000 -0.00014 -0.00014 2.16579 A42 2.13791 -0.00010 0.00000 -0.00025 -0.00025 2.13766 A43 2.06509 -0.00021 0.00000 -0.00053 -0.00053 2.06456 A44 2.08011 0.00030 0.00000 0.00079 0.00079 2.08090 A45 1.99580 0.00007 0.00000 0.00019 0.00019 1.99599 A46 2.08269 -0.00002 0.00000 -0.00004 -0.00004 2.08265 A47 2.20469 -0.00006 0.00000 -0.00015 -0.00015 2.20454 A48 2.04399 -0.00007 0.00000 -0.00017 -0.00017 2.04383 A49 2.11037 0.00019 0.00000 0.00049 0.00049 2.11086 A50 2.12882 -0.00012 0.00000 -0.00032 -0.00032 2.12850 A51 2.06354 -0.00001 0.00000 -0.00003 -0.00003 2.06350 A52 2.11907 -0.00003 0.00000 -0.00009 -0.00009 2.11898 A53 2.10051 0.00005 0.00000 0.00013 0.00013 2.10063 A54 1.92581 0.00001 0.00000 0.00003 0.00003 1.92584 A55 2.14406 0.00034 0.00000 0.00089 0.00089 2.14496 A56 2.21330 -0.00035 0.00000 -0.00092 -0.00092 2.21238 A57 1.92769 -0.00011 0.00000 -0.00030 -0.00030 1.92739 A58 2.09804 0.00036 0.00000 0.00093 0.00093 2.09897 A59 2.25723 -0.00023 0.00000 -0.00059 -0.00059 2.25664 A60 2.06619 -0.00006 0.00000 -0.00016 -0.00016 2.06603 A61 2.08261 -0.00003 0.00000 -0.00009 -0.00009 2.08252 A62 2.13436 0.00010 0.00000 0.00025 0.00025 2.13461 A63 2.12147 0.00000 0.00000 0.00001 0.00001 2.12148 A64 2.09441 -0.00006 0.00000 -0.00016 -0.00016 2.09425 A65 2.06727 0.00006 0.00000 0.00015 0.00015 2.06742 A66 1.99599 -0.00001 0.00000 -0.00002 -0.00002 1.99597 A67 2.12745 0.00000 0.00000 0.00001 0.00001 2.12746 A68 2.15970 0.00001 0.00000 0.00003 0.00002 2.15972 A69 2.11273 -0.00002 0.00000 -0.00004 -0.00004 2.11268 A70 2.10275 -0.00010 0.00000 -0.00025 -0.00025 2.10250 A71 2.06769 0.00011 0.00000 0.00029 0.00029 2.06798 A72 2.11200 0.00003 0.00000 0.00007 0.00007 2.11207 A73 2.07864 0.00004 0.00000 0.00009 0.00009 2.07874 A74 2.09251 -0.00006 0.00000 -0.00016 -0.00016 2.09235 A75 2.09265 -0.00003 0.00000 -0.00008 -0.00008 2.09257 A76 2.09596 0.00011 0.00000 0.00029 0.00029 2.09625 A77 2.09457 -0.00008 0.00000 -0.00021 -0.00021 2.09436 A78 2.09328 -0.00008 0.00000 -0.00022 -0.00022 2.09307 A79 2.09749 -0.00002 0.00000 -0.00005 -0.00005 2.09743 A80 2.09241 0.00010 0.00000 0.00027 0.00027 2.09268 A81 2.08842 0.00005 0.00000 0.00012 0.00012 2.08854 A82 2.09422 0.00016 0.00000 0.00041 0.00041 2.09462 A83 2.10055 -0.00020 0.00000 -0.00053 -0.00053 2.10002 A84 3.12321 0.00159 0.00000 0.00413 0.00413 3.12734 A85 3.10026 0.00273 0.00000 0.00710 0.00710 3.10736 D1 -0.00866 0.00093 0.00000 0.00243 0.00243 -0.00624 D2 3.09459 0.00077 0.00000 0.00199 0.00199 3.09658 D3 0.01441 -0.00096 0.00000 -0.00248 -0.00248 0.01193 D4 3.13536 -0.00017 0.00000 -0.00044 -0.00044 3.13492 D5 -2.75982 -0.00021 0.00000 -0.00054 -0.00054 -2.76036 D6 -0.67636 -0.00031 0.00000 -0.00081 -0.00081 -0.67717 D7 1.45134 -0.00045 0.00000 -0.00118 -0.00118 1.45017 D8 -3.10057 0.00006 0.00000 0.00015 0.00015 -3.10042 D9 -0.01559 0.00035 0.00000 0.00092 0.00092 -0.01468 D10 -0.97915 0.00006 0.00000 0.00017 0.00017 -0.97899 D11 1.11712 0.00005 0.00000 0.00013 0.00013 1.11726 D12 -3.11444 -0.00021 0.00000 -0.00054 -0.00054 -3.11498 D13 2.23252 -0.00031 0.00000 -0.00081 -0.00081 2.23171 D14 -1.95439 -0.00032 0.00000 -0.00084 -0.00084 -1.95523 D15 0.09724 -0.00058 0.00000 -0.00152 -0.00152 0.09572 D16 0.00752 0.00008 0.00000 0.00020 0.00020 0.00772 D17 -3.13843 -0.00008 0.00000 -0.00022 -0.00022 -3.13865 D18 3.08517 0.00043 0.00000 0.00111 0.00111 3.08628 D19 -0.06078 0.00027 0.00000 0.00069 0.00069 -0.06009 D20 0.00031 -0.00064 0.00000 -0.00166 -0.00166 -0.00135 D21 -3.10028 -0.00046 0.00000 -0.00119 -0.00119 -3.10147 D22 0.01136 -0.00012 0.00000 -0.00032 -0.00032 0.01104 D23 -3.13193 -0.00003 0.00000 -0.00009 -0.00009 -3.13202 D24 0.01909 -0.00068 0.00000 -0.00177 -0.00177 0.01732 D25 -3.13277 -0.00001 0.00000 -0.00001 -0.00001 -3.13279 D26 0.00388 -0.00046 0.00000 -0.00120 -0.00120 0.00268 D27 -3.13314 -0.00029 0.00000 -0.00076 -0.00076 -3.13391 D28 -0.01486 0.00073 0.00000 0.00190 0.00190 -0.01296 D29 3.13722 0.00004 0.00000 0.00011 0.00011 3.13733 D30 -0.91814 -0.00016 0.00000 -0.00042 -0.00042 -0.91857 D31 1.25987 0.00011 0.00000 0.00030 0.00030 1.26016 D32 -2.97160 -0.00028 0.00000 -0.00072 -0.00072 -2.97232 D33 -3.00403 0.00066 0.00000 0.00172 0.00172 -3.00232 D34 -0.82603 0.00094 0.00000 0.00244 0.00244 -0.82359 D35 1.22570 0.00055 0.00000 0.00142 0.00142 1.22711 D36 1.17559 -0.00061 0.00000 -0.00158 -0.00158 1.17401 D37 -2.92959 -0.00033 0.00000 -0.00086 -0.00086 -2.93044 D38 -0.87787 -0.00072 0.00000 -0.00188 -0.00188 -0.87974 D39 1.13809 -0.00007 0.00000 -0.00019 -0.00019 1.13790 D40 -0.94799 -0.00017 0.00000 -0.00043 -0.00043 -0.94842 D41 -3.04701 -0.00003 0.00000 -0.00009 -0.00009 -3.04709 D42 -3.07984 -0.00081 0.00000 -0.00210 -0.00210 -3.08194 D43 1.11726 -0.00090 0.00000 -0.00234 -0.00234 1.11492 D44 -0.98175 -0.00077 0.00000 -0.00200 -0.00200 -0.98375 D45 -0.99334 0.00060 0.00000 0.00157 0.00157 -0.99178 D46 -3.07942 0.00051 0.00000 0.00132 0.00132 -3.07810 D47 1.10475 0.00064 0.00000 0.00167 0.00167 1.10642 D48 -3.10182 0.00014 0.00000 0.00037 0.00037 -3.10144 D49 0.05516 0.00002 0.00000 0.00004 0.00004 0.05520 D50 1.11750 0.00062 0.00000 0.00162 0.00162 1.11912 D51 -2.00871 0.00050 0.00000 0.00129 0.00129 -2.00742 D52 -0.97878 -0.00066 0.00000 -0.00172 -0.00172 -0.98050 D53 2.17820 -0.00079 0.00000 -0.00205 -0.00205 2.17615 D54 1.12396 -0.00039 0.00000 -0.00102 -0.00102 1.12293 D55 -0.99730 0.00015 0.00000 0.00038 0.00038 -0.99691 D56 -3.07367 -0.00014 0.00000 -0.00038 -0.00038 -3.07405 D57 -1.08539 -0.00079 0.00000 -0.00206 -0.00206 -1.08745 D58 3.07654 -0.00025 0.00000 -0.00066 -0.00066 3.07588 D59 1.00017 -0.00055 0.00000 -0.00142 -0.00142 0.99875 D60 -3.14034 0.00043 0.00000 0.00111 0.00111 -3.13923 D61 1.02159 0.00097 0.00000 0.00252 0.00252 1.02411 D62 -1.05479 0.00068 0.00000 0.00176 0.00176 -1.05303 D63 1.93304 0.00013 0.00000 0.00033 0.00033 1.93337 D64 -1.25224 -0.00006 0.00000 -0.00016 -0.00016 -1.25240 D65 -2.16133 0.00060 0.00000 0.00156 0.00156 -2.15977 D66 0.93657 0.00041 0.00000 0.00107 0.00107 0.93764 D67 -0.09568 -0.00037 0.00000 -0.00097 -0.00097 -0.09665 D68 3.00221 -0.00056 0.00000 -0.00146 -0.00146 3.00076 D69 0.00820 0.00001 0.00000 0.00001 0.00001 0.00822 D70 -3.12904 -0.00014 0.00000 -0.00037 -0.00036 -3.12941 D71 3.13508 0.00013 0.00000 0.00033 0.00033 3.13541 D72 -0.00217 -0.00002 0.00000 -0.00005 -0.00005 -0.00222 D73 3.13516 -0.00004 0.00000 -0.00009 -0.00009 3.13507 D74 0.00591 -0.00012 0.00000 -0.00030 -0.00030 0.00560 D75 0.00777 -0.00015 0.00000 -0.00038 -0.00038 0.00739 D76 -3.12148 -0.00023 0.00000 -0.00059 -0.00059 -3.12207 D77 -3.13947 -0.00003 0.00000 -0.00008 -0.00008 -3.13955 D78 0.00422 -0.00005 0.00000 -0.00014 -0.00014 0.00408 D79 -0.00209 0.00011 0.00000 0.00028 0.00028 -0.00181 D80 -3.14159 0.00009 0.00000 0.00022 0.00022 -3.14136 D81 -0.00887 0.00021 0.00000 0.00055 0.00055 -0.00832 D82 -3.13735 -0.00007 0.00000 -0.00019 -0.00019 -3.13754 D83 3.12029 0.00029 0.00000 0.00075 0.00075 3.12104 D84 -0.00819 0.00000 0.00000 0.00001 0.00001 -0.00819 D85 -0.01766 0.00083 0.00000 0.00215 0.00215 -0.01551 D86 -3.13618 -0.00006 0.00000 -0.00015 -0.00015 -3.13634 D87 3.12577 0.00073 0.00000 0.00190 0.00190 3.12767 D88 0.00725 -0.00015 0.00000 -0.00040 -0.00040 0.00684 D89 -3.09641 -0.00017 0.00000 -0.00044 -0.00044 -3.09685 D90 0.03657 0.00006 0.00000 0.00016 0.00016 0.03673 D91 0.04327 -0.00007 0.00000 -0.00018 -0.00018 0.04309 D92 -3.10694 0.00016 0.00000 0.00042 0.00042 -3.10652 D93 3.13544 0.00019 0.00000 0.00050 0.00050 3.13594 D94 0.00107 -0.00004 0.00000 -0.00011 -0.00011 0.00096 D95 -0.00828 0.00022 0.00000 0.00056 0.00056 -0.00771 D96 3.14054 -0.00002 0.00000 -0.00005 -0.00005 3.14049 D97 -3.13011 -0.00035 0.00000 -0.00091 -0.00091 -3.13101 D98 0.00419 -0.00011 0.00000 -0.00029 -0.00029 0.00391 D99 -0.00148 -0.00007 0.00000 -0.00017 -0.00017 -0.00166 D100 3.13282 0.00017 0.00000 0.00045 0.00045 3.13326 D101 3.13910 0.00010 0.00000 0.00026 0.00026 3.13936 D102 0.00363 0.00002 0.00000 0.00004 0.00004 0.00367 D103 0.00600 -0.00013 0.00000 -0.00034 -0.00034 0.00566 D104 -3.12948 -0.00021 0.00000 -0.00055 -0.00055 -3.13003 D105 -3.14001 -0.00006 0.00000 -0.00017 -0.00016 -3.14017 D106 0.00957 -0.00024 0.00000 -0.00064 -0.00064 0.00893 D107 -0.00677 0.00016 0.00000 0.00042 0.00042 -0.00634 D108 -3.14037 -0.00002 0.00000 -0.00005 -0.00005 -3.14042 D109 -0.00291 0.00009 0.00000 0.00023 0.00023 -0.00267 D110 -3.13926 -0.00005 0.00000 -0.00013 -0.00013 -3.13938 D111 3.13269 0.00017 0.00000 0.00044 0.00044 3.13313 D112 -0.00366 0.00003 0.00000 0.00008 0.00008 -0.00358 D113 0.00444 -0.00015 0.00000 -0.00040 -0.00040 0.00404 D114 -3.13728 -0.00009 0.00000 -0.00023 -0.00023 -3.13751 D115 3.13799 0.00003 0.00000 0.00008 0.00008 3.13806 D116 -0.00374 0.00009 0.00000 0.00024 0.00024 -0.00349 D117 0.00044 -0.00008 0.00000 -0.00020 -0.00020 0.00023 D118 -3.13937 -0.00017 0.00000 -0.00045 -0.00045 -3.13982 D119 3.13679 0.00006 0.00000 0.00016 0.00016 3.13695 D120 -0.00301 -0.00004 0.00000 -0.00009 -0.00009 -0.00311 D121 -0.00120 0.00011 0.00000 0.00028 0.00028 -0.00091 D122 3.13860 0.00021 0.00000 0.00054 0.00054 3.13914 D123 3.14053 0.00004 0.00000 0.00012 0.00012 3.14064 D124 -0.00286 0.00014 0.00000 0.00037 0.00037 -0.00249 Item Value Threshold Converged? Maximum Force 0.019245 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.049710 0.001800 NO RMS Displacement 0.003861 0.001200 NO Predicted change in Energy=-1.045385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747798 -1.696862 2.559149 2 9 0 -3.591597 -1.140690 1.744088 3 9 0 -7.047734 -1.244415 -1.426370 4 8 0 -0.919536 0.309721 -1.310375 5 7 0 -2.161720 2.080482 0.712840 6 7 0 1.554740 -1.003253 0.221051 7 7 0 -1.860309 2.798672 -0.403346 8 7 0 -3.398851 3.887198 0.832749 9 7 0 8.696805 0.915668 -1.601431 10 6 0 -1.586718 -0.191803 -0.167894 11 6 0 -0.892352 -1.548044 0.239682 12 6 0 -1.466866 0.827758 0.998413 13 6 0 -3.073763 -0.470815 -0.486634 14 6 0 -0.813214 -2.516865 -0.953299 15 6 0 0.477612 -1.361081 0.849170 16 6 0 -3.994658 -0.927711 0.457071 17 6 0 -3.569896 -0.287017 -1.782189 18 6 0 2.665025 -0.967963 1.045322 19 6 0 -5.325246 -1.193699 0.178049 20 6 0 -4.899684 -0.533278 -2.115856 21 6 0 -3.076031 2.751328 1.436517 22 6 0 2.415861 -1.327148 2.346571 23 6 0 -5.750716 -0.985614 -1.122874 24 6 0 3.967950 -0.567393 0.484634 25 6 0 -2.636603 3.864979 -0.291108 26 6 0 5.136240 -0.566316 1.266520 27 6 0 4.064342 -0.183849 -0.863332 28 6 0 6.356132 -0.190291 0.727998 29 6 0 5.279976 0.195376 -1.413297 30 6 0 6.437376 0.194539 -0.620593 31 6 0 7.693446 0.580385 -1.178646 32 1 0 -1.535072 -1.987575 1.003129 33 1 0 -0.413233 1.057155 1.161079 34 1 0 -1.889401 0.424874 1.915572 35 1 0 -0.175934 -2.112823 -1.738599 36 1 0 -1.806198 -2.712286 -1.361242 37 1 0 -0.391601 -3.469462 -0.624600 38 1 0 -1.086600 1.268815 -1.361732 39 1 0 -2.886355 0.048476 -2.549912 40 1 0 -5.995718 -1.546530 0.950160 41 1 0 -5.264128 -0.388779 -3.124615 42 1 0 -3.470591 2.381525 2.370165 43 1 0 3.094773 -1.379405 3.182450 44 1 0 -2.644108 4.645836 -1.036123 45 1 0 5.101211 -0.866293 2.306118 46 1 0 3.171965 -0.179822 -1.474140 47 1 0 7.246745 -0.197054 1.343571 48 1 0 5.338034 0.492168 -2.453080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450168 0.000000 3 F 8.766949 4.691210 0.000000 4 O 4.666861 4.309680 6.323259 0.000000 5 N 5.112971 3.672053 6.285245 2.961758 0.000000 6 N 2.568842 5.368735 8.762119 3.192367 4.854210 7 N 5.982343 4.809097 6.656014 2.811162 1.361072 8 N 7.166371 5.113448 6.689651 4.851630 2.192964 9 N 9.344648 12.900617 15.892990 9.639808 11.163342 10 C 3.892548 2.928413 5.702145 1.414892 2.503917 11 C 2.844674 3.116905 6.384094 2.419649 3.873161 12 C 3.703288 2.990869 6.428030 2.428669 1.460715 13 C 5.038285 2.386002 4.156202 2.434846 2.963052 14 C 3.930198 4.109643 6.380609 2.851035 5.072484 15 C 1.763456 4.172279 7.862731 3.067122 4.339241 16 C 5.244160 1.365369 3.601239 3.756525 3.531899 17 C 6.283101 3.628204 3.624718 2.757374 3.716609 18 C 2.549259 6.297890 10.026135 4.475585 5.718481 19 C 6.542528 2.336842 2.354506 4.887326 4.584120 20 C 7.423184 4.120584 2.365423 4.147412 4.725433 21 C 5.972299 3.938046 6.319534 4.261141 1.345253 22 C 1.721718 6.040472 10.188306 5.213201 5.935930 23 C 7.502923 3.592397 1.356962 5.005332 5.064749 24 C 3.993582 7.685157 11.200697 5.280048 6.681031 25 C 7.107194 5.487327 6.844912 4.077632 2.101869 26 C 4.712478 8.759744 12.496428 6.639296 7.782822 27 C 5.000205 8.144175 11.176764 5.028171 6.809946 28 C 6.089029 10.044551 13.616759 7.572339 8.815353 29 C 6.316765 9.510991 12.411511 6.201420 7.965734 30 C 6.786712 10.390132 13.585584 7.390076 8.903891 31 C 8.209689 11.783746 14.855762 8.618241 10.146541 32 H 2.777987 2.344254 6.069942 3.317944 4.126263 33 H 3.299576 3.907994 7.483898 2.631175 2.074927 34 H 3.445399 2.319023 6.368948 3.370553 2.064403 35 H 4.415535 4.974023 6.933488 2.570027 5.247543 36 H 4.787844 3.911603 5.443582 3.149807 5.234390 37 H 3.817932 4.612357 7.063836 3.877012 5.976951 38 H 5.247243 4.661206 6.469593 0.974889 2.473568 39 H 6.508131 4.511088 4.500110 2.339461 3.911483 40 H 6.934440 2.564143 2.616468 5.858610 5.283094 41 H 8.376128 5.202596 2.607182 4.759712 5.517994 42 H 5.870584 3.579471 6.352721 4.934230 2.133189 43 H 2.448994 6.843494 11.141360 6.257259 6.760215 44 H 8.041195 6.489314 7.364732 4.674533 3.142071 45 H 4.439152 8.715278 12.715004 7.121195 7.998261 46 H 4.944231 7.551558 10.275111 4.123937 6.191934 47 H 6.779628 10.886712 14.598002 8.601650 9.700732 48 H 7.140347 10.001037 12.548988 6.363666 8.294100 6 7 8 9 10 6 N 0.000000 7 N 5.148502 0.000000 8 N 6.987757 2.253870 0.000000 9 N 7.616613 10.790448 12.690946 0.000000 10 C 3.267796 3.012181 4.574205 10.441857 0.000000 11 C 2.507070 4.499374 6.014658 10.070328 1.577229 12 C 3.617596 2.450353 3.622178 10.491289 1.553751 13 C 4.712467 3.488403 4.564945 11.904259 1.546203 14 C 3.045870 5.445530 7.133548 10.131279 2.573147 15 C 1.297219 4.933378 6.524697 8.873791 2.581296 16 C 5.554929 4.379692 4.866155 12.988792 2.594286 17 C 5.548681 3.787529 4.928613 12.326844 2.558908 18 C 1.383257 6.063401 7.770995 6.850967 4.489057 19 C 6.882756 5.318161 5.473129 14.291043 3.885880 20 C 6.880523 4.824147 5.521538 13.683150 3.858355 21 C 6.084265 2.205747 1.326254 12.296278 3.667997 22 C 2.316090 6.547524 7.955623 7.750304 4.861295 23 C 7.428064 5.474834 5.753262 14.579944 4.345227 24 C 2.466381 6.788778 8.615934 5.377100 5.605462 25 C 6.444327 1.323722 1.358149 11.783952 4.192245 26 C 3.756469 7.941240 9.636893 4.806147 6.884473 27 C 2.854017 6.648948 8.668873 4.818033 5.693696 28 C 4.896046 8.816107 10.573390 3.482547 7.993216 29 C 4.240894 7.666865 9.695169 3.496990 6.989450 30 C 5.097373 8.699441 10.606568 2.566533 8.046135 31 C 6.492363 9.838502 11.748181 1.139251 9.366928 32 H 3.335787 4.999212 6.165684 10.950063 2.144472 33 H 3.000309 2.752152 4.126846 9.520729 2.168671 34 H 4.095493 3.318606 3.929202 11.165928 2.193795 35 H 2.840177 5.361231 7.280059 9.376357 2.854425 36 H 4.089052 5.593850 7.134657 11.114532 2.797336 37 H 3.253545 6.441705 8.080090 10.138180 3.518513 38 H 3.826770 1.964076 4.125310 9.792711 1.951608 39 H 5.339260 3.636495 5.142065 11.654237 2.724114 40 H 7.605009 6.149339 6.023529 15.114340 4.746010 41 H 7.620238 5.399180 6.117513 14.104231 4.722748 42 H 6.428792 3.234097 2.153101 12.882851 4.075872 43 H 3.359029 7.407233 8.684777 7.715935 5.878058 44 H 7.150037 2.103987 2.153567 11.951989 5.027389 45 H 4.116275 8.320812 9.849748 5.601127 7.162686 46 H 2.483370 5.944898 8.064615 5.633841 4.934723 47 H 5.857382 9.744974 11.413621 3.466102 8.961842 48 H 4.868323 7.831826 9.932575 3.490846 7.324075 11 12 13 14 15 11 C 0.000000 12 C 2.559331 0.000000 13 C 2.538998 2.544361 0.000000 14 C 1.538857 3.927206 3.084507 0.000000 15 C 1.511037 2.931602 3.897334 2.500192 0.000000 16 C 3.171179 3.124813 1.395486 3.825721 4.510294 17 C 3.584326 3.660219 1.399426 3.641234 4.945704 18 C 3.693302 4.505479 5.960514 4.300201 2.231096 19 C 4.447461 4.432424 2.456327 4.836233 5.843936 20 C 4.757838 4.830666 2.447908 4.688859 6.196124 21 C 4.968447 2.545872 3.752428 6.211716 5.466741 22 C 3.928365 4.640768 6.236692 4.767756 2.449525 23 C 5.077065 5.112685 2.799267 5.172274 6.543853 24 C 4.964294 5.634505 7.109037 5.359816 3.597956 25 C 5.711826 3.500836 4.362161 6.670171 6.189529 26 C 6.193715 6.753987 8.395643 6.642909 4.744328 27 C 5.257992 5.923150 7.153796 5.407551 4.145259 28 C 7.390701 7.893596 9.511937 7.722644 5.995200 29 C 6.623404 7.192783 8.431338 6.685418 5.532089 30 C 7.582980 8.093158 9.535324 7.748127 6.332373 31 C 8.958671 9.418710 10.840511 9.055772 7.742712 32 H 1.090472 2.816164 2.624410 2.151473 2.113551 33 H 2.804566 1.090517 3.482538 4.171834 2.595912 34 H 2.774008 1.087213 2.824104 4.247638 3.151127 35 H 2.178491 4.219569 3.558232 1.089070 2.772866 36 H 2.180260 4.267908 2.719532 1.091158 3.453616 37 H 2.165544 4.717677 4.025533 1.092355 2.715290 38 H 3.246067 2.430930 2.782252 3.817451 3.775076 39 H 3.782427 3.900364 2.135860 3.664432 4.985668 40 H 5.152585 5.113714 3.429193 5.605627 6.476774 41 H 5.636915 5.735723 3.429777 5.390177 7.050101 42 H 5.160212 2.882847 4.056429 6.488551 5.648791 43 H 4.958375 5.518164 7.234538 5.802637 3.506289 44 H 6.562048 4.483631 5.163977 7.393465 7.027270 45 H 6.376342 6.907933 8.647893 6.951878 4.872902 46 H 4.618212 5.352335 6.330005 4.649161 3.748690 47 H 8.323980 8.780455 10.485107 8.695980 6.886258 48 H 7.087392 7.637545 8.692098 7.010098 6.161419 16 17 18 19 20 16 C 0.000000 17 C 2.367530 0.000000 18 C 6.685734 6.879880 0.000000 19 C 1.385304 2.783139 8.040370 0.000000 20 C 2.755831 1.392952 8.210166 2.424718 0.000000 21 C 3.916442 4.453707 6.851706 4.712318 5.170465 22 C 6.695112 7.345599 1.372715 8.040214 8.605852 23 C 2.362904 2.383005 8.690574 1.384458 1.383791 24 C 7.970804 7.876308 1.473921 9.319321 9.241139 25 C 5.037258 4.509260 7.297303 5.747967 5.272183 26 C 9.173828 9.228729 2.513395 10.536653 10.590625 27 C 8.200261 7.690028 2.493167 9.500981 9.057852 28 C 10.380561 10.238966 3.785465 11.737285 11.614584 29 C 9.527772 8.870683 3.773080 10.813539 10.229858 30 C 10.547424 10.085965 4.284544 11.871155 11.458380 31 C 11.897970 11.312803 5.712130 13.208873 12.676969 32 H 2.733323 3.845829 4.322292 3.959345 4.812864 33 H 4.154748 4.520415 3.686485 5.491864 5.778930 34 H 2.896346 4.123625 4.841501 4.176577 5.121745 35 H 4.561590 3.854146 4.139079 5.570793 4.995107 36 H 3.358620 3.028161 5.368990 4.130281 3.858390 37 H 4.540103 4.644301 4.288251 5.492194 5.582816 38 H 4.073030 2.960432 4.987161 5.138193 4.284374 39 H 3.350108 1.081287 6.691538 3.864318 2.140172 40 H 2.151817 3.864805 8.680568 1.081748 3.410047 41 H 3.838030 2.163998 8.977488 3.399885 1.082263 42 H 3.858188 4.936903 7.114778 4.585557 5.537397 43 H 7.608663 8.382050 2.218397 8.941903 9.628049 44 H 5.926048 5.074124 8.002128 6.539333 5.751232 45 H 9.282111 9.604057 2.744985 10.646449 10.939957 46 H 7.459853 6.749746 2.688093 8.715519 8.104829 47 H 11.299951 11.259582 4.655686 12.665176 12.633939 48 H 9.878470 8.967075 4.638510 11.111729 10.294471 21 22 23 24 25 21 C 0.000000 22 C 6.900945 0.000000 23 C 5.260148 8.879565 0.000000 24 C 7.844594 2.540279 9.859588 0.000000 25 C 2.101905 7.709924 5.823898 7.991734 0.000000 26 C 8.858727 3.024208 11.153960 1.405791 9.081831 27 C 8.055401 3.785248 9.851170 1.404781 7.850039 28 C 9.905595 4.408850 12.273306 2.429989 9.917312 29 C 9.191146 4.965666 11.097533 2.430096 8.797585 30 C 10.063488 5.224192 12.255392 2.810717 9.793762 31 C 11.293082 6.627121 13.535175 4.238303 10.875945 32 H 5.001958 4.225030 4.826538 5.706927 6.094326 33 H 3.168056 3.885108 6.154517 4.721387 3.864724 34 H 2.655178 4.668043 5.111886 6.110708 4.154764 35 H 6.492448 4.901358 5.720831 4.950040 6.624517 36 H 6.268254 5.787251 4.312475 6.430289 6.715294 37 H 7.081849 4.615107 5.927723 5.353325 7.677583 38 H 3.739770 5.723440 5.185893 5.685877 3.207618 39 H 4.820062 7.347202 3.363085 7.521254 4.441877 40 H 5.218496 8.529523 2.161509 10.022480 6.489132 41 H 5.954156 9.476110 2.144748 9.914124 5.746922 42 H 1.078949 6.957380 5.360775 8.220903 3.158883 43 H 7.628240 1.078121 9.845484 2.949579 8.509867 44 H 3.144784 8.527746 6.432089 8.556271 1.079278 45 H 8.983911 2.724909 11.381412 2.165970 9.434207 46 H 7.490061 4.060281 8.965876 2.149558 7.176311 47 H 10.735981 5.061675 13.252893 3.409607 10.809849 48 H 9.540925 5.906408 11.265596 3.410273 8.924394 26 27 28 29 30 26 C 0.000000 27 C 2.414853 0.000000 28 C 1.385474 2.790103 0.000000 29 C 2.789669 1.387097 2.427344 0.000000 30 C 2.415171 2.415241 1.404775 1.402839 0.000000 31 C 3.719283 3.722079 2.453088 2.455225 1.427589 32 H 6.826109 6.171754 8.097965 7.553097 8.423659 33 H 5.783029 5.068235 6.896955 6.307353 7.130870 34 H 7.124841 6.598478 8.353298 7.907844 8.707492 35 H 6.296159 4.739934 7.242108 5.933006 7.092936 36 H 7.727080 6.411252 8.794829 7.659704 8.772384 37 H 6.523926 5.541450 7.623279 6.798519 7.749829 38 H 6.999939 5.375020 7.867034 6.456641 7.636332 39 H 8.905344 7.156167 9.809448 8.246359 9.522372 40 H 11.179508 10.312636 12.428071 11.651671 12.652289 41 H 11.290759 9.600821 12.243875 10.698036 11.980634 42 H 9.164352 8.591383 10.289579 9.780913 10.578060 43 H 2.915389 4.328715 4.251446 5.326907 5.302211 44 H 9.643781 8.267952 10.368442 9.096151 10.122256 45 H 1.082578 3.403856 2.126562 3.872098 3.387675 46 H 3.393961 1.081406 3.871491 2.142005 3.395821 47 H 2.143950 3.872761 1.082666 3.409179 2.160177 48 H 3.872536 2.146296 3.409037 1.082869 2.157579 31 32 33 34 35 31 C 0.000000 32 H 9.824465 0.000000 33 H 8.451027 3.248670 0.000000 34 H 10.071213 2.603462 1.774292 0.000000 35 H 8.336310 3.062681 4.302697 4.767477 0.000000 36 H 10.055758 2.487763 4.744591 4.537202 1.777503 37 H 9.059592 2.480528 4.866146 4.884847 1.768609 38 H 8.808896 4.049417 2.619695 3.478139 3.522330 39 H 10.681549 4.312258 4.572223 4.590875 3.560312 40 H 14.016019 4.482710 6.163425 4.656210 6.435837 41 H 13.138676 5.787942 6.632427 6.119992 5.548250 42 H 11.852168 4.970317 3.544473 2.556423 6.923573 43 H 6.633833 5.153133 4.725343 5.449990 5.954171 44 H 11.109151 7.027849 4.762681 5.205632 7.229441 45 H 4.577787 6.855312 5.951458 7.119571 6.764750 46 H 4.594455 5.617921 4.618239 6.121539 3.874901 47 H 2.676851 8.968956 7.764122 9.175137 8.262331 48 H 2.679539 8.082951 6.816041 8.445440 6.140057 36 37 38 39 40 36 H 0.000000 37 H 1.765515 0.000000 38 H 4.045614 4.845375 0.000000 39 H 3.193976 4.722977 2.477926 0.000000 40 H 4.924799 6.130552 6.113138 4.945976 0.000000 41 H 4.523875 6.283487 4.827745 2.485011 4.298767 42 H 6.529970 7.258295 4.566026 5.476459 4.880809 43 H 6.814780 5.569270 6.719117 8.406706 9.362055 44 H 7.412810 8.432153 3.733112 4.846232 7.316010 45 H 8.035516 6.748079 7.503386 9.392499 11.200142 46 H 5.586433 4.923662 4.499618 6.157325 9.580790 47 H 9.777433 8.539712 8.883246 10.858140 13.316857 48 H 7.905738 7.201844 6.562784 8.236918 12.008008 41 42 43 44 45 41 H 0.000000 42 H 6.409677 0.000000 43 H 10.518157 7.609757 0.000000 44 H 6.047616 4.172886 9.329236 0.000000 45 H 11.711581 9.166691 2.248786 10.076910 0.000000 46 H 8.598570 8.090904 4.809240 7.570043 4.299254 47 H 13.286211 11.070874 4.692367 11.267009 2.444932 48 H 10.659872 10.218867 6.347772 9.109079 4.954944 46 47 48 46 H 0.000000 47 H 4.954152 0.000000 48 H 2.470172 4.304970 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675999 0.0616377 0.0587829 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 3072.1829547496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000566 -0.000477 -0.000016 Rot= 1.000000 -0.000089 -0.000004 0.000026 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3195 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3514 3145. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82380654 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000165495 -0.001397524 -0.000712990 2 9 0.000043972 0.000107395 -0.000054666 3 9 -0.000098855 0.000314436 0.000078429 4 8 0.000754055 0.000477168 0.000148772 5 7 0.001393458 0.000990111 0.000630907 6 7 0.000171732 -0.000511712 -0.000187675 7 7 -0.000628232 -0.000317765 -0.000348002 8 7 -0.000884421 -0.000506312 -0.000470750 9 7 0.037946348 0.011497724 -0.016847595 10 6 -0.002462951 -0.002672161 0.003858892 11 6 -0.000687973 0.003530500 -0.003185592 12 6 0.000158382 0.000534483 -0.001633224 13 6 0.000391240 0.000480497 -0.001698132 14 6 0.000535911 -0.001616279 0.001120942 15 6 -0.000226566 -0.000071625 0.001352523 16 6 0.000045501 -0.000108659 0.000164236 17 6 -0.000217505 0.000216669 -0.000122408 18 6 -0.000047998 -0.000182391 0.000022480 19 6 0.000005413 0.000305810 0.000199218 20 6 0.000051363 -0.000637291 -0.000046917 21 6 -0.000208225 -0.000653466 -0.000258363 22 6 -0.000476649 0.001528754 0.000600491 23 6 0.000152445 -0.000270351 -0.000072090 24 6 0.000384817 -0.001072405 -0.000338617 25 6 0.000833328 0.000540456 0.000569757 26 6 -0.000158165 0.000112949 0.000046626 27 6 -0.000350808 0.000817352 0.000451027 28 6 -0.000024827 -0.000169717 -0.000635430 29 6 0.000625067 -0.000130653 0.000177604 30 6 -0.001040282 -0.001333273 -0.000027110 31 6 -0.037106860 -0.010057196 0.017094126 32 1 0.001322098 -0.001096586 0.000587453 33 1 0.000049062 -0.000315955 0.000062096 34 1 0.000220658 0.000346514 0.000289996 35 1 -0.000421380 0.000251201 -0.000224517 36 1 0.000033202 0.000487714 -0.000367376 37 1 0.000004528 0.000069499 0.000056311 38 1 -0.000435097 -0.000104118 -0.000322686 39 1 0.000045578 0.000317183 0.000190895 40 1 -0.000067960 -0.000091169 -0.000102095 41 1 0.000001571 0.000098335 0.000015561 42 1 0.000061670 0.000323564 0.000154798 43 1 0.000166589 0.000009487 -0.000152056 44 1 0.000027709 0.000012112 0.000017260 45 1 -0.000133659 0.000171623 0.000056891 46 1 0.000033197 -0.000194296 -0.000062698 47 1 0.000071743 0.000053138 -0.000028290 48 1 -0.000017722 -0.000083769 -0.000048008 ------------------------------------------------------------------- Cartesian Forces: Max 0.037946348 RMS 0.005079615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043055649 RMS 0.002689767 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 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)= 0.00323262 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33245 -0.00029 0.00000 -0.00034 -0.00034 3.33211 R2 3.25357 0.00004 0.00000 0.00004 0.00004 3.25362 R3 2.58017 -0.00006 0.00000 -0.00006 -0.00006 2.58011 R4 2.56429 0.00002 0.00000 0.00002 0.00002 2.56431 R5 2.67376 0.00042 0.00000 0.00049 0.00049 2.67425 R6 1.84227 -0.00001 0.00000 -0.00001 -0.00001 1.84226 R7 2.57205 -0.00001 0.00000 -0.00002 -0.00002 2.57204 R8 2.76035 0.00000 0.00000 0.00000 0.00000 2.76035 R9 2.54216 -0.00002 0.00000 -0.00002 -0.00002 2.54214 R10 2.45139 0.00010 0.00000 0.00011 0.00011 2.45150 R11 2.61398 0.00000 0.00000 0.00000 0.00000 2.61398 R12 2.50147 -0.00001 0.00000 -0.00001 -0.00001 2.50146 R13 2.50626 0.00000 0.00000 0.00000 0.00000 2.50626 R14 2.56653 -0.00001 0.00000 -0.00001 -0.00001 2.56652 R15 2.15287 0.04306 0.00000 0.05000 0.05000 2.20287 R16 2.98053 -0.00050 0.00000 -0.00058 -0.00058 2.97995 R17 2.93616 -0.00005 0.00000 -0.00005 -0.00005 2.93611 R18 2.92190 -0.00017 0.00000 -0.00020 -0.00020 2.92170 R19 2.90802 0.00006 0.00000 0.00007 0.00007 2.90809 R20 2.85545 0.00017 0.00000 0.00020 0.00020 2.85564 R21 2.06069 0.00007 0.00000 0.00009 0.00009 2.06078 R22 2.06078 -0.00001 0.00000 -0.00001 -0.00001 2.06077 R23 2.05453 0.00003 0.00000 0.00003 0.00003 2.05457 R24 2.63709 0.00002 0.00000 0.00002 0.00002 2.63711 R25 2.64453 -0.00003 0.00000 -0.00003 -0.00003 2.64450 R26 2.05804 0.00001 0.00000 0.00001 0.00001 2.05805 R27 2.06199 0.00002 0.00000 0.00002 0.00002 2.06201 R28 2.06425 -0.00004 0.00000 -0.00005 -0.00005 2.06421 R29 2.61784 -0.00002 0.00000 -0.00002 -0.00002 2.61783 R30 2.63230 0.00001 0.00000 0.00001 0.00001 2.63231 R31 2.04334 -0.00001 0.00000 -0.00001 -0.00001 2.04333 R32 2.59405 0.00000 0.00000 0.00000 0.00000 2.59406 R33 2.78531 0.00015 0.00000 0.00018 0.00018 2.78548 R34 2.61625 0.00002 0.00000 0.00002 0.00002 2.61627 R35 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R36 2.61499 -0.00001 0.00000 -0.00001 -0.00001 2.61497 R37 2.04518 -0.00000 0.00000 -0.00000 -0.00000 2.04518 R38 2.03892 -0.00000 0.00000 -0.00000 -0.00000 2.03891 R39 2.03735 -0.00001 0.00000 -0.00001 -0.00001 2.03734 R40 2.65656 -0.00015 0.00000 -0.00018 -0.00018 2.65638 R41 2.65465 -0.00016 0.00000 -0.00018 -0.00018 2.65447 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61817 0.00022 0.00000 0.00026 0.00026 2.61842 R44 2.04578 0.00001 0.00000 0.00001 0.00001 2.04579 R45 2.62123 0.00024 0.00000 0.00028 0.00028 2.62151 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65464 -0.00041 0.00000 -0.00048 -0.00048 2.65416 R48 2.04594 0.00003 0.00000 0.00004 0.00004 2.04598 R49 2.65098 -0.00040 0.00000 -0.00047 -0.00047 2.65051 R50 2.04633 0.00002 0.00000 0.00002 0.00002 2.04635 R51 2.69775 0.00104 0.00000 0.00121 0.00121 2.69896 A1 1.55862 0.00005 0.00000 0.00006 0.00006 1.55868 A2 1.88646 0.00004 0.00000 0.00005 0.00005 1.88651 A3 2.10309 0.00017 0.00000 0.00020 0.00020 2.10330 A4 1.90555 -0.00000 0.00000 -0.00000 -0.00000 1.90555 A5 2.27288 -0.00015 0.00000 -0.00018 -0.00018 2.27270 A6 1.96598 -0.00003 0.00000 -0.00004 -0.00004 1.96594 A7 1.79841 0.00001 0.00000 0.00001 0.00001 1.79842 A8 1.79886 -0.00001 0.00000 -0.00001 -0.00001 1.79885 A9 1.88164 -0.00044 0.00000 -0.00051 -0.00051 1.88113 A10 1.91468 -0.00055 0.00000 -0.00064 -0.00064 1.91404 A11 1.92944 -0.00036 0.00000 -0.00042 -0.00042 1.92902 A12 1.91380 0.00039 0.00000 0.00045 0.00045 1.91425 A13 1.89811 0.00056 0.00000 0.00065 0.00065 1.89876 A14 1.92552 0.00040 0.00000 0.00047 0.00047 1.92599 A15 1.94300 0.00028 0.00000 0.00032 0.00032 1.94332 A16 1.97902 0.00017 0.00000 0.00019 0.00019 1.97921 A17 1.84214 0.00062 0.00000 0.00072 0.00072 1.84286 A18 1.92194 -0.00006 0.00000 -0.00007 -0.00007 1.92187 A19 1.89579 -0.00035 0.00000 -0.00040 -0.00040 1.89538 A20 1.87743 -0.00069 0.00000 -0.00080 -0.00080 1.87662 A21 1.95985 0.00015 0.00000 0.00017 0.00017 1.96002 A22 1.88427 0.00007 0.00000 0.00008 0.00008 1.88435 A23 1.87324 -0.00016 0.00000 -0.00018 -0.00018 1.87305 A24 1.90131 -0.00011 0.00000 -0.00013 -0.00013 1.90119 A25 1.93916 0.00019 0.00000 0.00022 0.00022 1.93938 A26 1.90457 -0.00015 0.00000 -0.00017 -0.00017 1.90440 A27 2.15836 -0.00039 0.00000 -0.00045 -0.00045 2.15791 A28 2.10378 0.00029 0.00000 0.00034 0.00034 2.10412 A29 2.02095 0.00010 0.00000 0.00012 0.00012 2.02107 A30 1.93427 -0.00007 0.00000 -0.00009 -0.00009 1.93419 A31 1.93455 -0.00010 0.00000 -0.00012 -0.00012 1.93444 A32 1.91303 0.00005 0.00000 0.00006 0.00006 1.91309 A33 1.90644 -0.00028 0.00000 -0.00033 -0.00033 1.90611 A34 1.89089 0.00019 0.00000 0.00022 0.00022 1.89111 A35 1.88342 0.00023 0.00000 0.00027 0.00027 1.88369 A36 1.97667 0.00004 0.00000 0.00005 0.00005 1.97672 A37 2.10189 -0.00007 0.00000 -0.00009 -0.00009 2.10180 A38 2.20388 0.00003 0.00000 0.00003 0.00003 2.20392 A39 2.08715 -0.00009 0.00000 -0.00011 -0.00011 2.08704 A40 2.03024 0.00013 0.00000 0.00015 0.00015 2.03039 A41 2.16579 -0.00003 0.00000 -0.00004 -0.00004 2.16575 A42 2.13766 -0.00008 0.00000 -0.00010 -0.00010 2.13757 A43 2.06456 -0.00013 0.00000 -0.00015 -0.00015 2.06441 A44 2.08090 0.00021 0.00000 0.00025 0.00025 2.08115 A45 1.99599 -0.00001 0.00000 -0.00001 -0.00001 1.99598 A46 2.08265 0.00002 0.00000 0.00003 0.00003 2.08268 A47 2.20454 -0.00001 0.00000 -0.00001 -0.00001 2.20453 A48 2.04383 -0.00005 0.00000 -0.00006 -0.00006 2.04376 A49 2.11086 0.00015 0.00000 0.00017 0.00017 2.11103 A50 2.12850 -0.00010 0.00000 -0.00011 -0.00011 2.12839 A51 2.06350 0.00000 0.00000 0.00000 0.00000 2.06351 A52 2.11898 -0.00003 0.00000 -0.00003 -0.00003 2.11895 A53 2.10063 0.00003 0.00000 0.00003 0.00003 2.10066 A54 1.92584 0.00001 0.00000 0.00001 0.00001 1.92584 A55 2.14496 0.00024 0.00000 0.00028 0.00028 2.14524 A56 2.21238 -0.00025 0.00000 -0.00029 -0.00029 2.21209 A57 1.92739 -0.00003 0.00000 -0.00004 -0.00004 1.92735 A58 2.09897 0.00024 0.00000 0.00028 0.00028 2.09925 A59 2.25664 -0.00020 0.00000 -0.00023 -0.00023 2.25642 A60 2.06603 -0.00004 0.00000 -0.00005 -0.00005 2.06599 A61 2.08252 -0.00003 0.00000 -0.00003 -0.00003 2.08249 A62 2.13461 0.00007 0.00000 0.00008 0.00008 2.13469 A63 2.12148 0.00007 0.00000 0.00008 0.00008 2.12156 A64 2.09425 0.00005 0.00000 0.00006 0.00006 2.09432 A65 2.06742 -0.00012 0.00000 -0.00014 -0.00014 2.06729 A66 1.99597 0.00000 0.00000 0.00000 0.00000 1.99597 A67 2.12746 -0.00001 0.00000 -0.00001 -0.00001 2.12745 A68 2.15972 0.00001 0.00000 0.00001 0.00001 2.15973 A69 2.11268 -0.00003 0.00000 -0.00003 -0.00003 2.11265 A70 2.10250 -0.00009 0.00000 -0.00010 -0.00010 2.10240 A71 2.06798 0.00012 0.00000 0.00013 0.00013 2.06812 A72 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A73 2.07874 0.00001 0.00000 0.00001 0.00001 2.07874 A74 2.09235 -0.00001 0.00000 -0.00001 -0.00001 2.09235 A75 2.09257 0.00013 0.00000 0.00015 0.00015 2.09272 A76 2.09625 0.00001 0.00000 0.00001 0.00001 2.09626 A77 2.09436 -0.00014 0.00000 -0.00016 -0.00016 2.09420 A78 2.09307 0.00009 0.00000 0.00010 0.00010 2.09317 A79 2.09743 -0.00008 0.00000 -0.00009 -0.00009 2.09734 A80 2.09268 -0.00001 0.00000 -0.00001 -0.00001 2.09267 A81 2.08854 -0.00007 0.00000 -0.00008 -0.00008 2.08846 A82 2.09462 0.00018 0.00000 0.00021 0.00021 2.09484 A83 2.10002 -0.00011 0.00000 -0.00013 -0.00013 2.09989 A84 3.12734 0.00128 0.00000 0.00148 0.00148 3.12882 A85 3.10736 0.00234 0.00000 0.00272 0.00272 3.11008 D1 -0.00624 0.00081 0.00000 0.00094 0.00094 -0.00530 D2 3.09658 0.00067 0.00000 0.00078 0.00078 3.09736 D3 0.01193 -0.00083 0.00000 -0.00097 -0.00097 0.01097 D4 3.13492 -0.00013 0.00000 -0.00015 -0.00015 3.13477 D5 -2.76036 -0.00022 0.00000 -0.00025 -0.00025 -2.76061 D6 -0.67717 -0.00032 0.00000 -0.00038 -0.00038 -0.67755 D7 1.45017 -0.00042 0.00000 -0.00049 -0.00049 1.44967 D8 -3.10042 0.00002 0.00000 0.00002 0.00002 -3.10040 D9 -0.01468 0.00030 0.00000 0.00034 0.00034 -0.01433 D10 -0.97899 0.00003 0.00000 0.00003 0.00003 -0.97895 D11 1.11726 0.00003 0.00000 0.00003 0.00003 1.11729 D12 -3.11498 -0.00019 0.00000 -0.00022 -0.00022 -3.11520 D13 2.23171 -0.00033 0.00000 -0.00038 -0.00038 2.23133 D14 -1.95523 -0.00033 0.00000 -0.00038 -0.00038 -1.95561 D15 0.09572 -0.00055 0.00000 -0.00064 -0.00064 0.09508 D16 0.00772 0.00005 0.00000 0.00006 0.00006 0.00778 D17 -3.13865 -0.00006 0.00000 -0.00007 -0.00007 -3.13872 D18 3.08628 0.00038 0.00000 0.00045 0.00045 3.08673 D19 -0.06009 0.00027 0.00000 0.00031 0.00031 -0.05978 D20 -0.00135 -0.00055 0.00000 -0.00064 -0.00064 -0.00198 D21 -3.10147 -0.00040 0.00000 -0.00046 -0.00046 -3.10193 D22 0.01104 -0.00012 0.00000 -0.00013 -0.00013 0.01091 D23 -3.13202 -0.00004 0.00000 -0.00005 -0.00005 -3.13207 D24 0.01732 -0.00056 0.00000 -0.00065 -0.00065 0.01667 D25 -3.13279 -0.00002 0.00000 -0.00002 -0.00002 -3.13281 D26 0.00268 -0.00037 0.00000 -0.00043 -0.00043 0.00225 D27 -3.13391 -0.00025 0.00000 -0.00029 -0.00029 -3.13419 D28 -0.01296 0.00059 0.00000 0.00069 0.00069 -0.01227 D29 3.13733 0.00004 0.00000 0.00004 0.00004 3.13737 D30 -0.91857 -0.00015 0.00000 -0.00018 -0.00018 -0.91874 D31 1.26016 0.00012 0.00000 0.00014 0.00014 1.26030 D32 -2.97232 -0.00024 0.00000 -0.00028 -0.00028 -2.97260 D33 -3.00232 0.00055 0.00000 0.00064 0.00064 -3.00167 D34 -0.82359 0.00082 0.00000 0.00096 0.00096 -0.82263 D35 1.22711 0.00046 0.00000 0.00054 0.00054 1.22765 D36 1.17401 -0.00052 0.00000 -0.00061 -0.00061 1.17340 D37 -2.93044 -0.00025 0.00000 -0.00029 -0.00029 -2.93074 D38 -0.87974 -0.00061 0.00000 -0.00071 -0.00071 -0.88046 D39 1.13790 -0.00005 0.00000 -0.00006 -0.00006 1.13784 D40 -0.94842 -0.00015 0.00000 -0.00018 -0.00018 -0.94860 D41 -3.04709 -0.00002 0.00000 -0.00002 -0.00002 -3.04711 D42 -3.08194 -0.00068 0.00000 -0.00080 -0.00080 -3.08274 D43 1.11492 -0.00079 0.00000 -0.00091 -0.00091 1.11401 D44 -0.98375 -0.00065 0.00000 -0.00076 -0.00076 -0.98451 D45 -0.99178 0.00050 0.00000 0.00059 0.00059 -0.99119 D46 -3.07810 0.00040 0.00000 0.00047 0.00047 -3.07763 D47 1.10642 0.00054 0.00000 0.00062 0.00062 1.10704 D48 -3.10144 0.00011 0.00000 0.00013 0.00013 -3.10132 D49 0.05520 -0.00000 0.00000 -0.00001 -0.00001 0.05520 D50 1.11912 0.00052 0.00000 0.00061 0.00061 1.11973 D51 -2.00742 0.00041 0.00000 0.00047 0.00047 -2.00695 D52 -0.98050 -0.00055 0.00000 -0.00064 -0.00064 -0.98115 D53 2.17615 -0.00067 0.00000 -0.00078 -0.00078 2.17537 D54 1.12293 -0.00033 0.00000 -0.00038 -0.00038 1.12256 D55 -0.99691 0.00015 0.00000 0.00017 0.00017 -0.99674 D56 -3.07405 -0.00010 0.00000 -0.00012 -0.00012 -3.07417 D57 -1.08745 -0.00071 0.00000 -0.00082 -0.00082 -1.08827 D58 3.07588 -0.00023 0.00000 -0.00027 -0.00027 3.07562 D59 0.99875 -0.00048 0.00000 -0.00056 -0.00056 0.99819 D60 -3.13923 0.00037 0.00000 0.00043 0.00043 -3.13880 D61 1.02411 0.00085 0.00000 0.00098 0.00098 1.02509 D62 -1.05303 0.00059 0.00000 0.00069 0.00069 -1.05234 D63 1.93337 0.00008 0.00000 0.00009 0.00009 1.93347 D64 -1.25240 -0.00008 0.00000 -0.00009 -0.00009 -1.25249 D65 -2.15977 0.00053 0.00000 0.00061 0.00061 -2.15916 D66 0.93764 0.00037 0.00000 0.00043 0.00043 0.93807 D67 -0.09665 -0.00033 0.00000 -0.00038 -0.00038 -0.09703 D68 3.00076 -0.00049 0.00000 -0.00057 -0.00057 3.00019 D69 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D70 -3.12941 -0.00013 0.00000 -0.00015 -0.00015 -3.12956 D71 3.13541 0.00011 0.00000 0.00013 0.00013 3.13554 D72 -0.00222 -0.00002 0.00000 -0.00002 -0.00002 -0.00224 D73 3.13507 -0.00003 0.00000 -0.00004 -0.00004 3.13503 D74 0.00560 -0.00011 0.00000 -0.00012 -0.00012 0.00548 D75 0.00739 -0.00013 0.00000 -0.00015 -0.00015 0.00724 D76 -3.12207 -0.00021 0.00000 -0.00024 -0.00024 -3.12232 D77 -3.13955 -0.00002 0.00000 -0.00003 -0.00003 -3.13958 D78 0.00408 -0.00005 0.00000 -0.00006 -0.00006 0.00402 D79 -0.00181 0.00010 0.00000 0.00012 0.00012 -0.00169 D80 -3.14136 0.00008 0.00000 0.00009 0.00009 -3.14127 D81 -0.00832 0.00019 0.00000 0.00023 0.00023 -0.00809 D82 -3.13754 -0.00007 0.00000 -0.00008 -0.00008 -3.13762 D83 3.12104 0.00027 0.00000 0.00031 0.00031 3.12135 D84 -0.00819 0.00000 0.00000 0.00000 0.00001 -0.00818 D85 -0.01551 0.00073 0.00000 0.00084 0.00084 -0.01467 D86 -3.13634 -0.00006 0.00000 -0.00007 -0.00007 -3.13641 D87 3.12767 0.00065 0.00000 0.00075 0.00075 3.12842 D88 0.00684 -0.00014 0.00000 -0.00016 -0.00016 0.00668 D89 -3.09685 -0.00015 0.00000 -0.00018 -0.00018 -3.09703 D90 0.03673 0.00006 0.00000 0.00007 0.00007 0.03681 D91 0.04309 -0.00007 0.00000 -0.00008 -0.00008 0.04300 D92 -3.10652 0.00014 0.00000 0.00017 0.00017 -3.10635 D93 3.13594 0.00018 0.00000 0.00021 0.00021 3.13614 D94 0.00096 -0.00004 0.00000 -0.00004 -0.00004 0.00091 D95 -0.00771 0.00020 0.00000 0.00023 0.00023 -0.00748 D96 3.14049 -0.00001 0.00000 -0.00001 -0.00001 3.14048 D97 -3.13101 -0.00032 0.00000 -0.00037 -0.00037 -3.13139 D98 0.00391 -0.00010 0.00000 -0.00012 -0.00012 0.00378 D99 -0.00166 -0.00006 0.00000 -0.00007 -0.00007 -0.00173 D100 3.13326 0.00016 0.00000 0.00018 0.00018 3.13345 D101 3.13936 0.00009 0.00000 0.00011 0.00011 3.13946 D102 0.00367 0.00002 0.00000 0.00002 0.00002 0.00369 D103 0.00566 -0.00012 0.00000 -0.00014 -0.00014 0.00552 D104 -3.13003 -0.00020 0.00000 -0.00023 -0.00023 -3.13026 D105 -3.14017 -0.00006 0.00000 -0.00007 -0.00007 -3.14024 D106 0.00893 -0.00023 0.00000 -0.00027 -0.00027 0.00867 D107 -0.00634 0.00015 0.00000 0.00018 0.00018 -0.00617 D108 -3.14042 -0.00002 0.00000 -0.00002 -0.00002 -3.14045 D109 -0.00267 0.00008 0.00000 0.00009 0.00009 -0.00258 D110 -3.13938 -0.00004 0.00000 -0.00005 -0.00005 -3.13943 D111 3.13313 0.00015 0.00000 0.00017 0.00017 3.13330 D112 -0.00358 0.00003 0.00000 0.00003 0.00003 -0.00355 D113 0.00404 -0.00014 0.00000 -0.00016 -0.00016 0.00389 D114 -3.13751 -0.00009 0.00000 -0.00010 -0.00010 -3.13761 D115 3.13806 0.00004 0.00000 0.00004 0.00004 3.13811 D116 -0.00349 0.00009 0.00000 0.00010 0.00010 -0.00339 D117 0.00023 -0.00006 0.00000 -0.00007 -0.00007 0.00017 D118 -3.13982 -0.00015 0.00000 -0.00017 -0.00017 -3.13999 D119 3.13695 0.00006 0.00000 0.00007 0.00007 3.13702 D120 -0.00311 -0.00003 0.00000 -0.00003 -0.00003 -0.00314 D121 -0.00091 0.00009 0.00000 0.00010 0.00010 -0.00081 D122 3.13914 0.00018 0.00000 0.00021 0.00021 3.13934 D123 3.14064 0.00004 0.00000 0.00004 0.00004 3.14069 D124 -0.00249 0.00013 0.00000 0.00015 0.00015 -0.00234 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.043259 0.001800 NO RMS Displacement 0.003233 0.001200 NO Predicted change in Energy=-4.352256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747069 -1.698781 2.558890 2 9 0 -3.592533 -1.140731 1.744059 3 9 0 -7.048852 -1.242682 -1.426337 4 8 0 -0.920186 0.308692 -1.309879 5 7 0 -2.161377 2.080214 0.712687 6 7 0 1.554137 -1.003990 0.221267 7 7 0 -1.860095 2.798020 -0.403771 8 7 0 -3.398236 3.887132 0.832289 9 7 0 8.719697 0.922984 -1.612365 10 6 0 -1.587658 -0.192837 -0.167247 11 6 0 -0.893117 -1.548820 0.239696 12 6 0 -1.467111 0.827222 0.998514 13 6 0 -3.074592 -0.471124 -0.486619 14 6 0 -0.814003 -2.517695 -0.953289 15 6 0 0.476954 -1.362076 0.849266 16 6 0 -3.995652 -0.927683 0.457107 17 6 0 -3.570550 -0.286976 -1.782172 18 6 0 2.664273 -0.968478 1.045733 19 6 0 -5.326358 -1.193028 0.178087 20 6 0 -4.900419 -0.532797 -2.115863 21 6 0 -3.075412 2.751420 1.436354 22 6 0 2.414908 -1.327579 2.346969 23 6 0 -5.751643 -0.984740 -1.122875 24 6 0 3.967324 -0.567666 0.485263 25 6 0 -2.635858 3.864697 -0.291470 26 6 0 5.135397 -0.566135 1.267302 27 6 0 4.063980 -0.184060 -0.862567 28 6 0 6.355363 -0.189730 0.728864 29 6 0 5.279807 0.195471 -1.412260 30 6 0 6.436844 0.195048 -0.619463 31 6 0 7.693352 0.581634 -1.177653 32 1 0 -1.535021 -1.989201 1.003407 33 1 0 -0.413304 1.056036 1.160836 34 1 0 -1.889568 0.425161 1.916091 35 1 0 -0.177250 -2.113298 -1.738840 36 1 0 -1.807069 -2.713133 -1.361059 37 1 0 -0.392024 -3.470148 -0.624727 38 1 0 -1.087288 1.267762 -1.361427 39 1 0 -2.886736 0.048492 -2.549654 40 1 0 -5.997141 -1.545544 0.950071 41 1 0 -5.264813 -0.387980 -3.124593 42 1 0 -3.470053 2.382180 2.370189 43 1 0 3.093858 -1.379657 3.182818 44 1 0 -2.643287 4.645392 -1.036654 45 1 0 5.100158 -0.865960 2.306944 46 1 0 3.171792 -0.180352 -1.473660 47 1 0 7.245904 -0.196083 1.344580 48 1 0 5.337991 0.492227 -2.452061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450563 0.000000 3 F 8.767350 4.691263 0.000000 4 O 4.666589 4.309153 6.323043 0.000000 5 N 5.113543 3.672386 6.285258 2.961354 0.000000 6 N 2.568769 5.368967 8.762590 3.192149 4.853747 7 N 5.982965 4.809186 6.655532 2.810909 1.361064 8 N 7.167087 5.113559 6.689049 4.851273 2.192961 9 N 9.372076 12.927316 15.917658 9.664171 11.186725 10 C 3.892382 2.927647 5.701940 1.415152 2.504036 11 C 2.844531 3.117129 6.384548 2.419146 3.873254 12 C 3.703790 2.991002 6.428081 2.428307 1.460716 13 C 5.038587 2.385909 4.156093 2.434612 2.963380 14 C 3.929754 4.109981 6.381439 2.850771 5.072638 15 C 1.763277 4.172574 7.863229 3.066818 4.339217 16 C 5.244567 1.365335 3.601196 3.756242 3.532326 17 C 6.283298 3.628179 3.624717 2.757229 3.716675 18 C 2.549246 6.298012 10.026520 4.475312 5.717722 19 C 6.542975 2.336911 2.354490 4.887081 4.584432 20 C 7.423405 4.120576 2.365406 4.147284 4.725555 21 C 5.972917 3.938393 6.319500 4.260718 1.345240 22 C 1.721740 6.040510 10.188611 5.212751 5.935176 23 C 7.503233 3.592409 1.356972 5.005089 5.064902 24 C 3.993669 7.685337 11.201160 5.279990 6.680118 25 C 7.107814 5.487523 6.844542 4.077482 2.101866 26 C 4.712591 8.759807 12.496772 6.639071 7.781624 27 C 5.000264 8.144440 11.177368 5.028400 6.809070 28 C 6.089268 10.044683 13.617142 7.572219 8.814066 29 C 6.316957 9.511373 12.412265 6.201872 7.964853 30 C 6.786903 10.390329 13.586099 7.390229 8.902690 31 C 8.210535 11.784487 14.856734 8.618875 10.145679 32 H 2.777014 2.345596 6.071513 3.318076 4.127588 33 H 3.300005 3.908123 7.483853 2.630567 2.074979 34 H 3.446183 2.319850 6.369594 3.370482 2.064282 35 H 4.415504 4.973995 6.933580 2.569436 5.247122 36 H 4.787330 3.911788 5.444518 3.149699 5.234704 37 H 3.817157 4.613089 7.065235 3.876599 5.977106 38 H 5.247296 4.660593 6.468909 0.974882 2.472992 39 H 6.508051 4.510917 4.500242 2.339245 3.911126 40 H 6.935138 2.564455 2.616321 5.858416 5.283517 41 H 8.376329 5.202588 2.607179 4.759656 5.517971 42 H 5.871453 3.580215 6.353033 4.933971 2.133337 43 H 2.449193 6.843606 11.141707 6.256788 6.759420 44 H 8.041827 6.489426 7.364121 4.674473 3.142065 45 H 4.439195 8.715229 12.715256 7.120797 7.996968 46 H 4.944326 7.551962 10.275813 4.124351 6.191362 47 H 6.779934 10.886857 14.598403 8.601510 9.699369 48 H 7.140497 10.001411 12.549736 6.364200 8.293241 6 7 8 9 10 6 N 0.000000 7 N 5.148100 0.000000 8 N 6.987305 2.253861 0.000000 9 N 7.643342 10.812421 12.712467 0.000000 10 C 3.267995 3.012539 4.574212 10.467807 0.000000 11 C 2.507236 4.499346 6.014679 10.096838 1.576921 12 C 3.617374 2.450486 3.622144 10.516507 1.553722 13 C 4.712769 3.488433 4.564938 11.929631 1.546097 14 C 3.046141 5.445466 7.133608 10.156973 2.573202 15 C 1.297279 4.933386 6.524690 8.900783 2.581287 16 C 5.555322 4.379792 4.866222 13.014906 2.593888 17 C 5.548901 3.787195 4.928314 12.350831 2.559044 18 C 1.383260 6.062794 7.770234 6.878319 4.489082 19 C 6.883227 5.318083 5.472994 14.316944 3.885552 20 C 6.880806 4.823813 5.521225 13.706946 3.858375 21 C 6.083771 2.205726 1.326255 12.319190 3.667915 22 C 2.316085 6.546968 7.954880 7.777643 4.861014 23 C 7.428426 5.474534 5.752940 14.604749 4.345009 24 C 2.466484 6.788007 8.614937 5.404362 5.605720 25 C 6.443840 1.323714 1.358145 11.804536 4.192581 26 C 3.756505 7.940210 9.635545 4.832925 6.884530 27 C 2.854171 6.648155 8.667861 4.843908 5.694257 28 C 4.896166 8.814945 10.571859 3.508498 7.993410 29 C 4.241195 7.666063 9.694061 3.521670 6.990202 30 C 5.097582 8.698344 10.605088 2.593677 8.046589 31 C 6.493161 9.837662 11.746894 1.165709 9.367917 32 H 3.335459 5.000331 6.167021 10.976444 2.144790 33 H 2.999555 2.752400 4.127089 9.545683 2.168548 34 H 4.095609 3.318597 3.928861 11.191708 2.193940 35 H 2.840825 5.360543 7.279466 9.401632 2.854352 36 H 4.089331 5.593926 7.134850 11.139897 2.797359 37 H 3.253487 6.441582 8.080209 10.163586 3.518465 38 H 3.826605 1.963676 4.124799 9.816252 1.951866 39 H 5.339202 3.635754 5.141433 11.677009 2.724281 40 H 7.605671 6.149356 6.023466 15.140840 4.745709 41 H 7.620520 5.398664 6.116993 14.126995 4.722864 42 H 6.428569 3.234152 2.152946 12.906587 4.075868 43 H 3.358966 7.406636 8.683971 7.742480 5.877761 44 H 7.149564 2.103977 2.153568 11.971014 5.027791 45 H 4.116232 8.319726 9.848310 5.626932 7.162514 46 H 2.483538 5.944345 8.063938 5.658254 4.935507 47 H 5.857538 9.743746 11.411959 3.488252 8.962000 48 H 4.868561 7.831003 9.931465 3.510923 7.324909 11 12 13 14 15 11 C 0.000000 12 C 2.559463 0.000000 13 C 2.539252 2.544665 0.000000 14 C 1.538893 3.927411 3.084882 0.000000 15 C 1.511140 2.931670 3.897675 2.500246 0.000000 16 C 3.171562 3.125113 1.395499 3.826257 4.510731 17 C 3.584529 3.660342 1.399407 3.641662 4.945968 18 C 3.693442 4.505009 5.960708 4.300531 2.231117 19 C 4.447922 4.432640 2.456304 4.836951 5.844441 20 C 4.758091 4.830796 2.447832 4.689370 6.196437 21 C 4.968548 2.545756 3.752682 6.211919 5.466702 22 C 3.928432 4.640213 6.236774 4.768013 2.449484 23 C 5.077407 5.112799 2.799147 5.172910 6.544245 24 C 4.964560 5.634024 7.109322 5.360330 3.598092 25 C 5.711869 3.500897 4.362329 6.670239 6.189510 26 C 6.193918 6.753281 8.395784 6.643416 4.744403 27 C 5.258362 5.922777 7.154227 5.408217 4.145461 28 C 7.390999 7.892908 9.512131 7.723268 5.995380 29 C 6.623935 7.192486 8.431913 6.686288 5.532436 30 C 7.583374 8.092590 9.535662 7.748884 6.332621 31 C 8.959641 9.418604 10.841331 9.057112 7.743565 32 H 1.090518 2.817246 2.625836 2.151239 2.113076 33 H 2.804282 1.090511 3.482640 4.171528 2.595555 34 H 2.774855 1.087231 2.825000 4.248598 3.151628 35 H 2.178464 4.219421 3.558003 1.089074 2.773195 36 H 2.180217 4.268169 2.719902 1.091170 3.453643 37 H 2.165599 4.717851 4.026089 1.092330 2.715096 38 H 3.245679 2.430568 2.781796 3.817190 3.774925 39 H 3.782380 3.900161 2.135744 3.664685 4.985657 40 H 5.153222 5.114052 3.429249 5.606494 6.477479 41 H 5.637172 5.735788 3.429706 5.390728 7.050412 42 H 5.160655 2.882908 4.056979 6.489135 5.649028 43 H 4.958483 5.517603 7.234638 5.802921 3.506274 44 H 6.562045 4.483718 5.164039 7.393446 7.027252 45 H 6.376454 6.907089 8.647915 6.952313 4.872881 46 H 4.618634 5.352221 6.330570 4.649787 3.748947 47 H 8.324321 8.779724 10.485303 8.696676 6.886476 48 H 7.087886 7.637283 8.692673 7.010918 6.161726 16 17 18 19 20 16 C 0.000000 17 C 2.367612 0.000000 18 C 6.686011 6.880008 0.000000 19 C 1.385294 2.783236 8.040735 0.000000 20 C 2.755851 1.392956 8.210364 2.424775 0.000000 21 C 3.916832 4.453754 6.850855 4.712608 5.170588 22 C 6.695280 7.345636 1.372717 8.040482 8.605960 23 C 2.362859 2.383005 8.690844 1.384469 1.383784 24 C 7.971160 7.876522 1.474015 9.319762 9.241425 25 C 5.037491 4.509128 7.296512 5.748031 5.272058 26 C 9.174050 9.228799 2.513449 10.536968 10.590775 27 C 8.200743 7.690405 2.493211 9.501549 9.058301 28 C 10.380845 10.239068 3.785630 11.737656 11.614766 29 C 9.528387 8.871213 3.773265 10.814244 10.230466 30 C 10.547820 10.086237 4.284736 11.871637 11.458730 31 C 11.898878 11.313506 5.712961 13.209856 12.677746 32 H 2.734953 3.847128 4.321775 3.960969 4.814235 33 H 4.154948 4.520308 3.685565 5.492011 5.778871 34 H 2.897311 4.124317 4.841201 4.177406 5.122456 35 H 4.561585 3.853805 4.139893 5.570890 4.994842 36 H 3.359085 3.028768 5.369298 4.130991 3.859068 37 H 4.540994 4.644921 4.288326 5.493400 5.583649 38 H 4.072545 2.959869 4.986923 5.137636 4.283824 39 H 3.350108 1.081281 6.691393 3.864414 2.140324 40 H 2.151911 3.864905 8.681143 1.081747 3.410045 41 H 3.838049 2.163983 8.977695 3.399939 1.082262 42 H 3.858928 4.937265 7.114144 4.586206 5.537842 43 H 7.608872 8.382089 2.218275 8.942219 9.628170 44 H 5.926161 5.073842 8.001380 6.539237 5.750911 45 H 9.282212 9.604024 2.744941 10.646654 10.940007 46 H 7.460470 6.750239 2.688133 8.716211 8.105382 47 H 11.300240 11.259685 4.655882 12.665558 12.634128 48 H 9.879083 8.967609 4.638640 11.112429 10.295083 21 22 23 24 25 21 C 0.000000 22 C 6.900077 0.000000 23 C 5.260301 8.879747 0.000000 24 C 7.843535 2.540357 9.859938 0.000000 25 C 2.101896 7.709171 5.823778 7.990692 0.000000 26 C 8.857321 3.024325 11.154184 1.405696 9.080443 27 C 8.054378 3.785260 9.851665 1.404685 7.848975 28 C 9.904060 4.409098 12.273572 2.430001 9.915720 29 C 9.190058 4.965797 11.098177 2.430141 8.796428 30 C 10.062029 5.224374 12.255796 2.810815 9.792233 31 C 11.291912 6.627973 13.536041 4.239040 10.874575 32 H 5.003373 4.224316 4.828034 5.706579 6.095627 33 H 3.168131 3.884239 6.154508 4.720457 3.864908 34 H 2.654779 4.667576 5.112608 6.110333 4.154597 35 H 6.492048 4.902089 5.720744 4.951072 6.623900 36 H 6.268617 5.787428 4.313205 6.430828 6.715560 37 H 7.082128 4.615241 5.928821 5.353540 7.677617 38 H 3.739178 5.723056 5.185255 5.685786 3.207327 39 H 4.819718 7.346967 3.363176 7.521205 4.441369 40 H 5.218896 8.530029 2.161453 10.023116 6.489249 41 H 5.954121 9.476231 2.144761 9.914419 5.746586 42 H 1.078947 6.956695 5.361277 8.220043 3.158823 43 H 7.627308 1.078114 9.845702 2.949420 8.509028 44 H 3.144779 8.527053 6.431773 8.555255 1.079278 45 H 8.982389 2.724934 11.381536 2.165829 9.432752 46 H 7.489394 4.060321 8.966481 2.149479 7.175569 47 H 10.734326 5.061974 13.253171 3.409631 10.808136 48 H 9.539867 5.906504 11.266239 3.410274 8.923226 26 27 28 29 30 26 C 0.000000 27 C 2.414592 0.000000 28 C 1.385609 2.789824 0.000000 29 C 2.789436 1.387243 2.426853 0.000000 30 C 2.415170 2.415223 1.404521 1.402591 0.000000 31 C 3.719988 3.722621 2.453574 2.455475 1.428228 32 H 6.825631 6.171646 8.097631 7.553154 8.423496 33 H 5.781943 5.067354 6.895896 6.306578 7.129888 34 H 7.124165 6.598245 8.352633 7.907631 8.706959 35 H 6.297208 4.741081 7.243253 5.934353 7.094203 36 H 7.727594 6.412014 8.795489 7.660706 8.773231 37 H 6.524220 5.541743 7.623685 6.799017 7.750298 38 H 6.999658 5.375148 7.866807 6.456958 7.636347 39 H 8.905142 7.156313 9.809273 8.246679 9.522409 40 H 11.180039 10.313363 12.428657 11.652524 12.652947 41 H 11.290919 9.601288 12.244056 10.698669 11.981000 42 H 9.163116 8.590573 10.288219 9.780014 10.576775 43 H 2.915287 4.328479 4.251497 5.326739 5.302131 44 H 9.642415 8.266883 10.366830 9.094961 10.120692 45 H 1.082586 3.403594 2.126773 3.871872 3.387673 46 H 3.393736 1.081411 3.871217 2.142135 3.395754 47 H 2.144096 3.872503 1.082686 3.408668 2.159867 48 H 3.872316 2.146382 3.408576 1.082882 2.157361 31 32 33 34 35 31 C 0.000000 32 H 9.824922 0.000000 33 H 8.450530 3.249078 0.000000 34 H 10.071151 2.605349 1.774195 0.000000 35 H 8.338104 3.062492 4.302154 4.768054 0.000000 36 H 10.057192 2.487727 4.744383 4.538217 1.777309 37 H 9.060682 2.480013 4.865700 4.885881 1.768733 38 H 8.809324 4.049779 2.619331 3.477895 3.521672 39 H 10.681989 4.313186 4.571734 4.591199 3.559785 40 H 14.017192 4.484438 6.163755 4.657148 6.436126 41 H 13.139435 5.789269 6.632286 6.120619 5.548002 42 H 11.851192 4.972063 3.544700 2.556180 6.923582 43 H 6.634434 5.152466 4.724532 5.449450 5.954923 44 H 11.107660 7.029078 4.762905 5.205492 7.228714 45 H 4.578493 6.854669 5.950286 7.118710 6.765742 46 H 4.594861 5.617996 4.617590 6.121635 3.875911 47 H 2.677072 8.968629 7.763055 9.174389 8.263559 48 H 2.679522 8.083071 6.815299 8.445286 6.141280 36 37 38 39 40 36 H 0.000000 37 H 1.765675 0.000000 38 H 4.045442 4.844988 0.000000 39 H 3.194528 4.723321 2.477200 0.000000 40 H 4.925575 6.132000 6.112640 4.946074 0.000000 41 H 4.524641 6.284358 4.827209 2.485218 4.298738 42 H 6.530691 7.259030 4.565572 5.476423 4.881590 43 H 6.814988 5.569464 6.718703 8.406448 9.362635 44 H 7.412988 8.432073 3.732961 4.845609 7.315949 45 H 8.035924 6.748374 7.502946 9.392191 11.200579 46 H 5.587191 4.923842 4.499933 6.157589 9.581625 47 H 9.778156 8.540234 8.882984 10.857959 13.317466 48 H 7.906737 7.202265 6.563166 8.237267 12.008839 41 42 43 44 45 41 H 0.000000 42 H 6.409959 0.000000 43 H 10.518281 7.608989 0.000000 44 H 6.047042 4.172799 9.328451 0.000000 45 H 11.711647 9.165311 2.248617 10.075495 0.000000 46 H 8.599127 8.090478 4.809074 7.569275 4.299025 47 H 13.286397 11.069374 4.692488 11.265268 2.445220 48 H 10.660511 10.218006 6.347593 9.107851 4.954731 46 47 48 46 H 0.000000 47 H 4.953898 0.000000 48 H 2.470232 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2674777 0.0615932 0.0587380 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 3071.2998367741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.19D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000384 0.000054 -0.000273 Rot= 1.000000 -0.000044 -0.000015 -0.000005 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3556 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3515 3143. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82438569 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000246514 -0.001308049 -0.000615543 2 9 0.000043447 0.000098607 -0.000050531 3 9 -0.000088658 0.000304544 0.000076164 4 8 0.000745977 0.000436182 0.000167971 5 7 0.001368652 0.000948468 0.000631813 6 7 0.000140535 -0.000476706 -0.000184595 7 7 -0.000566365 -0.000288500 -0.000318340 8 7 -0.000811579 -0.000466414 -0.000435300 9 7 -0.016934581 -0.006659111 0.006451584 10 6 -0.002349908 -0.002472501 0.003605295 11 6 -0.000637872 0.003330175 -0.003024237 12 6 0.000130148 0.000499028 -0.001547337 13 6 0.000365985 0.000429838 -0.001569518 14 6 0.000511635 -0.001529059 0.001068974 15 6 -0.000165041 -0.000053167 0.001184583 16 6 0.000037866 -0.000103235 0.000148714 17 6 -0.000189015 0.000207977 -0.000102770 18 6 0.000011726 -0.000131084 -0.000071729 19 6 0.000002015 0.000297127 0.000187630 20 6 0.000060893 -0.000614021 -0.000051487 21 6 -0.000269149 -0.000626496 -0.000266959 22 6 -0.000478706 0.001437224 0.000615208 23 6 0.000134090 -0.000259784 -0.000070938 24 6 0.000158750 -0.001102069 -0.000227928 25 6 0.000756182 0.000496368 0.000515748 26 6 0.000179495 0.000169046 0.000033122 27 6 -0.000107680 0.000894130 0.000193864 28 6 -0.000107000 -0.000395886 0.000193303 29 6 -0.000134001 -0.000137115 -0.000275126 30 6 0.000606711 -0.000712288 -0.000655978 31 6 0.016419029 0.007559002 -0.005701880 32 1 0.001248887 -0.001032353 0.000552590 33 1 0.000050248 -0.000306489 0.000052902 34 1 0.000216124 0.000328899 0.000278806 35 1 -0.000400191 0.000234204 -0.000216014 36 1 0.000034645 0.000464220 -0.000348127 37 1 0.000000214 0.000064243 0.000053694 38 1 -0.000433666 -0.000099680 -0.000319328 39 1 0.000029251 0.000306942 0.000171478 40 1 -0.000059818 -0.000088827 -0.000094083 41 1 -0.000001264 0.000094706 0.000016024 42 1 0.000076216 0.000295035 0.000150347 43 1 0.000150845 -0.000004794 -0.000129723 44 1 0.000029127 0.000012608 0.000017364 45 1 -0.000086602 0.000178192 0.000038259 46 1 0.000055310 -0.000181833 -0.000076972 47 1 0.000031667 0.000050354 -0.000038087 48 1 -0.000021087 -0.000087653 -0.000012907 ------------------------------------------------------------------- Cartesian Forces: Max 0.016934581 RMS 0.002370808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019266347 RMS 0.001229972 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 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)= 0.00358641 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33211 -0.00020 0.00000 -0.00051 -0.00051 3.33160 R2 3.25362 -0.00005 0.00000 -0.00014 -0.00014 3.25348 R3 2.58011 -0.00005 0.00000 -0.00013 -0.00013 2.57998 R4 2.56431 0.00001 0.00000 0.00003 0.00003 2.56433 R5 2.67425 0.00039 0.00000 0.00101 0.00101 2.67526 R6 1.84226 -0.00001 0.00000 -0.00002 -0.00002 1.84224 R7 2.57204 -0.00001 0.00000 -0.00002 -0.00002 2.57201 R8 2.76035 -0.00001 0.00000 -0.00002 -0.00002 2.76033 R9 2.54214 -0.00001 0.00000 -0.00003 -0.00003 2.54211 R10 2.45150 0.00002 0.00000 0.00005 0.00005 2.45155 R11 2.61398 -0.00002 0.00000 -0.00006 -0.00006 2.61392 R12 2.50146 -0.00001 0.00000 -0.00002 -0.00002 2.50144 R13 2.50626 0.00000 0.00000 0.00001 0.00001 2.50627 R14 2.56652 -0.00000 0.00000 -0.00001 -0.00001 2.56652 R15 2.20287 -0.01927 0.00000 -0.05000 -0.05000 2.15287 R16 2.97995 -0.00047 0.00000 -0.00121 -0.00121 2.97874 R17 2.93611 -0.00004 0.00000 -0.00011 -0.00011 2.93600 R18 2.92170 -0.00017 0.00000 -0.00043 -0.00043 2.92127 R19 2.90809 0.00005 0.00000 0.00014 0.00014 2.90822 R20 2.85564 0.00014 0.00000 0.00037 0.00037 2.85601 R21 2.06078 0.00007 0.00000 0.00018 0.00018 2.06096 R22 2.06077 -0.00001 0.00000 -0.00002 -0.00002 2.06075 R23 2.05457 0.00003 0.00000 0.00007 0.00007 2.05464 R24 2.63711 0.00002 0.00000 0.00004 0.00004 2.63716 R25 2.64450 -0.00003 0.00000 -0.00007 -0.00007 2.64442 R26 2.05805 0.00001 0.00000 0.00002 0.00002 2.05807 R27 2.06201 0.00002 0.00000 0.00004 0.00004 2.06205 R28 2.06421 -0.00004 0.00000 -0.00010 -0.00010 2.06411 R29 2.61783 -0.00002 0.00000 -0.00005 -0.00005 2.61778 R30 2.63231 0.00000 0.00000 0.00001 0.00001 2.63232 R31 2.04333 -0.00001 0.00000 -0.00002 -0.00002 2.04330 R32 2.59406 0.00003 0.00000 0.00009 0.00009 2.59415 R33 2.78548 -0.00004 0.00000 -0.00010 -0.00010 2.78539 R34 2.61627 0.00002 0.00000 0.00004 0.00004 2.61631 R35 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61497 -0.00001 0.00000 -0.00002 -0.00002 2.61495 R37 2.04518 -0.00000 0.00000 -0.00001 -0.00001 2.04517 R38 2.03891 -0.00000 0.00000 -0.00000 -0.00000 2.03891 R39 2.03734 -0.00000 0.00000 -0.00001 -0.00001 2.03733 R40 2.65638 0.00008 0.00000 0.00020 0.00020 2.65658 R41 2.65447 0.00007 0.00000 0.00018 0.00018 2.65465 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61842 -0.00011 0.00000 -0.00029 -0.00029 2.61813 R44 2.04579 -0.00001 0.00000 -0.00002 -0.00002 2.04577 R45 2.62151 -0.00010 0.00000 -0.00026 -0.00026 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65416 0.00018 0.00000 0.00046 0.00046 2.65462 R48 2.04598 -0.00000 0.00000 -0.00001 -0.00001 2.04597 R49 2.65051 0.00020 0.00000 0.00051 0.00051 2.65102 R50 2.04635 -0.00001 0.00000 -0.00004 -0.00004 2.04632 R51 2.69896 -0.00050 0.00000 -0.00129 -0.00129 2.69767 A1 1.55868 0.00005 0.00000 0.00013 0.00013 1.55881 A2 1.88651 0.00004 0.00000 0.00011 0.00011 1.88662 A3 2.10330 0.00016 0.00000 0.00041 0.00041 2.10371 A4 1.90555 -0.00000 0.00000 -0.00000 -0.00001 1.90554 A5 2.27270 -0.00014 0.00000 -0.00036 -0.00036 2.27234 A6 1.96594 -0.00007 0.00000 -0.00019 -0.00019 1.96575 A7 1.79842 0.00001 0.00000 0.00002 0.00002 1.79844 A8 1.79885 -0.00000 0.00000 -0.00001 -0.00001 1.79884 A9 1.88113 -0.00042 0.00000 -0.00109 -0.00109 1.88003 A10 1.91404 -0.00051 0.00000 -0.00133 -0.00133 1.91271 A11 1.92902 -0.00033 0.00000 -0.00085 -0.00085 1.92817 A12 1.91425 0.00037 0.00000 0.00095 0.00095 1.91521 A13 1.89876 0.00052 0.00000 0.00134 0.00134 1.90010 A14 1.92599 0.00038 0.00000 0.00098 0.00097 1.92697 A15 1.94332 0.00027 0.00000 0.00071 0.00071 1.94403 A16 1.97921 0.00016 0.00000 0.00041 0.00041 1.97962 A17 1.84286 0.00058 0.00000 0.00150 0.00150 1.84436 A18 1.92187 -0.00006 0.00000 -0.00015 -0.00015 1.92172 A19 1.89538 -0.00033 0.00000 -0.00086 -0.00086 1.89452 A20 1.87662 -0.00065 0.00000 -0.00170 -0.00170 1.87492 A21 1.96002 0.00013 0.00000 0.00034 0.00034 1.96036 A22 1.88435 0.00007 0.00000 0.00018 0.00018 1.88452 A23 1.87305 -0.00014 0.00000 -0.00037 -0.00037 1.87268 A24 1.90119 -0.00010 0.00000 -0.00026 -0.00026 1.90093 A25 1.93938 0.00017 0.00000 0.00045 0.00045 1.93983 A26 1.90440 -0.00014 0.00000 -0.00036 -0.00036 1.90404 A27 2.15791 -0.00036 0.00000 -0.00094 -0.00094 2.15696 A28 2.10412 0.00027 0.00000 0.00070 0.00070 2.10482 A29 2.02107 0.00009 0.00000 0.00025 0.00025 2.02132 A30 1.93419 -0.00006 0.00000 -0.00016 -0.00016 1.93403 A31 1.93444 -0.00010 0.00000 -0.00025 -0.00025 1.93419 A32 1.91309 0.00005 0.00000 0.00012 0.00012 1.91321 A33 1.90611 -0.00027 0.00000 -0.00070 -0.00070 1.90541 A34 1.89111 0.00018 0.00000 0.00046 0.00046 1.89158 A35 1.88369 0.00022 0.00000 0.00056 0.00056 1.88425 A36 1.97672 0.00005 0.00000 0.00013 0.00013 1.97686 A37 2.10180 -0.00008 0.00000 -0.00020 -0.00020 2.10160 A38 2.20392 0.00002 0.00000 0.00005 0.00005 2.20397 A39 2.08704 -0.00009 0.00000 -0.00023 -0.00023 2.08681 A40 2.03039 0.00012 0.00000 0.00031 0.00031 2.03070 A41 2.16575 -0.00003 0.00000 -0.00007 -0.00007 2.16568 A42 2.13757 -0.00008 0.00000 -0.00021 -0.00021 2.13736 A43 2.06441 -0.00011 0.00000 -0.00028 -0.00028 2.06413 A44 2.08115 0.00019 0.00000 0.00048 0.00048 2.08163 A45 1.99598 0.00005 0.00000 0.00012 0.00012 1.99610 A46 2.08268 -0.00001 0.00000 -0.00003 -0.00003 2.08264 A47 2.20453 -0.00003 0.00000 -0.00009 -0.00009 2.20444 A48 2.04376 -0.00005 0.00000 -0.00013 -0.00013 2.04363 A49 2.11103 0.00014 0.00000 0.00036 0.00036 2.11139 A50 2.12839 -0.00009 0.00000 -0.00022 -0.00022 2.12817 A51 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 A52 2.11895 -0.00002 0.00000 -0.00006 -0.00006 2.11889 A53 2.10066 0.00002 0.00000 0.00006 0.00006 2.10072 A54 1.92584 0.00000 0.00000 0.00001 0.00001 1.92586 A55 2.14524 0.00021 0.00000 0.00055 0.00055 2.14579 A56 2.21209 -0.00022 0.00000 -0.00056 -0.00056 2.21153 A57 1.92735 -0.00006 0.00000 -0.00017 -0.00017 1.92718 A58 2.09925 0.00023 0.00000 0.00059 0.00059 2.09985 A59 2.25642 -0.00015 0.00000 -0.00039 -0.00039 2.25602 A60 2.06599 -0.00004 0.00000 -0.00010 -0.00010 2.06589 A61 2.08249 -0.00002 0.00000 -0.00006 -0.00006 2.08243 A62 2.13469 0.00006 0.00000 0.00016 0.00016 2.13485 A63 2.12156 -0.00000 0.00000 -0.00001 -0.00001 2.12155 A64 2.09432 -0.00005 0.00000 -0.00013 -0.00013 2.09419 A65 2.06729 0.00006 0.00000 0.00015 0.00015 2.06743 A66 1.99597 0.00000 0.00000 0.00000 0.00000 1.99597 A67 2.12745 -0.00001 0.00000 -0.00002 -0.00002 2.12743 A68 2.15973 0.00001 0.00000 0.00002 0.00002 2.15976 A69 2.11265 -0.00001 0.00000 -0.00002 -0.00002 2.11263 A70 2.10240 -0.00005 0.00000 -0.00013 -0.00013 2.10227 A71 2.06812 0.00006 0.00000 0.00015 0.00015 2.06827 A72 2.11207 0.00002 0.00000 0.00005 0.00005 2.11212 A73 2.07874 0.00002 0.00000 0.00006 0.00006 2.07880 A74 2.09235 -0.00004 0.00000 -0.00011 -0.00011 2.09224 A75 2.09272 -0.00004 0.00000 -0.00009 -0.00009 2.09262 A76 2.09626 0.00008 0.00000 0.00020 0.00020 2.09646 A77 2.09420 -0.00004 0.00000 -0.00011 -0.00011 2.09409 A78 2.09317 -0.00007 0.00000 -0.00019 -0.00019 2.09298 A79 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A80 2.09267 0.00007 0.00000 0.00019 0.00019 2.09286 A81 2.08846 0.00004 0.00000 0.00011 0.00011 2.08856 A82 2.09484 0.00012 0.00000 0.00032 0.00032 2.09515 A83 2.09989 -0.00016 0.00000 -0.00042 -0.00042 2.09947 A84 3.12882 0.00108 0.00000 0.00281 0.00281 3.13163 A85 3.11008 0.00207 0.00000 0.00537 0.00537 3.11545 D1 -0.00530 0.00076 0.00000 0.00198 0.00198 -0.00332 D2 3.09736 0.00063 0.00000 0.00165 0.00165 3.09901 D3 0.01097 -0.00078 0.00000 -0.00204 -0.00204 0.00893 D4 3.13477 -0.00012 0.00000 -0.00030 -0.00030 3.13446 D5 -2.76061 -0.00023 0.00000 -0.00059 -0.00059 -2.76120 D6 -0.67755 -0.00032 0.00000 -0.00084 -0.00084 -0.67839 D7 1.44967 -0.00041 0.00000 -0.00106 -0.00106 1.44861 D8 -3.10040 -0.00000 0.00000 -0.00000 -0.00000 -3.10040 D9 -0.01433 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0.00000 -0.00060 -0.00060 -3.13480 D28 -0.01227 0.00054 0.00000 0.00141 0.00141 -0.01087 D29 3.13737 0.00004 0.00000 0.00010 0.00010 3.13747 D30 -0.91874 -0.00014 0.00000 -0.00038 -0.00038 -0.91912 D31 1.26030 0.00012 0.00000 0.00030 0.00030 1.26061 D32 -2.97260 -0.00023 0.00000 -0.00059 -0.00059 -2.97320 D33 -3.00167 0.00051 0.00000 0.00134 0.00134 -3.00034 D34 -0.82263 0.00078 0.00000 0.00201 0.00202 -0.82062 D35 1.22765 0.00043 0.00000 0.00112 0.00112 1.22877 D36 1.17340 -0.00049 0.00000 -0.00127 -0.00127 1.17213 D37 -2.93074 -0.00023 0.00000 -0.00059 -0.00059 -2.93133 D38 -0.88046 -0.00057 0.00000 -0.00149 -0.00149 -0.88195 D39 1.13784 -0.00004 0.00000 -0.00010 -0.00010 1.13774 D40 -0.94860 -0.00014 0.00000 -0.00037 -0.00037 -0.94896 D41 -3.04711 -0.00001 0.00000 -0.00003 -0.00003 -3.04714 D42 -3.08274 -0.00064 0.00000 -0.00166 -0.00166 -3.08440 D43 1.11401 -0.00074 0.00000 -0.00193 -0.00193 1.11208 D44 -0.98451 -0.00061 0.00000 -0.00159 -0.00159 -0.98610 D45 -0.99119 0.00046 0.00000 0.00121 0.00121 -0.98998 D46 -3.07763 0.00036 0.00000 0.00094 0.00094 -3.07669 D47 1.10704 0.00049 0.00000 0.00128 0.00128 1.10832 D48 -3.10132 0.00010 0.00000 0.00025 0.00025 -3.10106 D49 0.05520 -0.00001 0.00000 -0.00004 -0.00004 0.05516 D50 1.11973 0.00049 0.00000 0.00127 0.00127 1.12100 D51 -2.00695 0.00038 0.00000 0.00098 0.00098 -2.00596 D52 -0.98115 -0.00052 0.00000 -0.00134 -0.00134 -0.98249 D53 2.17537 -0.00063 0.00000 -0.00163 -0.00163 2.17374 D54 1.12256 -0.00030 0.00000 -0.00079 -0.00079 1.12177 D55 -0.99674 0.00015 0.00000 0.00038 0.00038 -0.99636 D56 -3.07417 -0.00009 0.00000 -0.00024 -0.00024 -3.07441 D57 -1.08827 -0.00067 0.00000 -0.00174 -0.00174 -1.09001 D58 3.07562 -0.00022 0.00000 -0.00057 -0.00057 3.07505 D59 0.99819 -0.00046 0.00000 -0.00118 -0.00118 0.99700 D60 -3.13880 0.00035 0.00000 0.00091 0.00091 -3.13789 D61 1.02509 0.00080 0.00000 0.00207 0.00207 1.02716 D62 -1.05234 0.00056 0.00000 0.00146 0.00146 -1.05088 D63 1.93347 0.00007 0.00000 0.00017 0.00017 1.93364 D64 -1.25249 -0.00008 0.00000 -0.00021 -0.00021 -1.25270 D65 -2.15916 0.00050 0.00000 0.00130 0.00130 -2.15786 D66 0.93807 0.00035 0.00000 0.00092 0.00092 0.93899 D67 -0.09703 -0.00031 0.00000 -0.00081 -0.00081 -0.09784 D68 3.00019 -0.00046 0.00000 -0.00119 -0.00119 2.99900 D69 0.00822 -0.00000 0.00000 -0.00001 -0.00001 0.00821 D70 -3.12956 -0.00013 0.00000 -0.00033 -0.00033 -3.12990 D71 3.13554 0.00010 0.00000 0.00027 0.00027 3.13581 D72 -0.00224 -0.00002 0.00000 -0.00005 -0.00005 -0.00229 D73 3.13503 -0.00003 0.00000 -0.00007 -0.00007 3.13496 D74 0.00548 -0.00010 0.00000 -0.00027 -0.00027 0.00521 D75 0.00724 -0.00013 0.00000 -0.00033 -0.00033 0.00691 D76 -3.12232 -0.00020 0.00000 -0.00053 -0.00053 -3.12284 D77 -3.13958 -0.00002 0.00000 -0.00006 -0.00006 -3.13964 D78 0.00402 -0.00005 0.00000 -0.00012 -0.00012 0.00390 D79 -0.00169 0.00010 0.00000 0.00026 0.00026 -0.00143 D80 -3.14127 0.00008 0.00000 0.00020 0.00020 -3.14108 D81 -0.00809 0.00019 0.00000 0.00049 0.00049 -0.00761 D82 -3.13762 -0.00007 0.00000 -0.00018 -0.00018 -3.13780 D83 3.12135 0.00026 0.00000 0.00068 0.00068 3.12203 D84 -0.00818 0.00000 0.00000 0.00001 0.00001 -0.00817 D85 -0.01467 0.00069 0.00000 0.00178 0.00178 -0.01288 D86 -3.13641 -0.00006 0.00000 -0.00016 -0.00016 -3.13657 D87 3.12842 0.00061 0.00000 0.00159 0.00159 3.13002 D88 0.00668 -0.00014 0.00000 -0.00035 -0.00035 0.00633 D89 -3.09703 -0.00015 0.00000 -0.00039 -0.00039 -3.09741 D90 0.03681 0.00006 0.00000 0.00016 0.00016 0.03696 D91 0.04300 -0.00007 0.00000 -0.00019 -0.00019 0.04282 D92 -3.10635 0.00014 0.00000 0.00036 0.00036 -3.10600 D93 3.13614 0.00017 0.00000 0.00044 0.00044 3.13659 D94 0.00091 -0.00003 0.00000 -0.00009 -0.00009 0.00083 D95 -0.00748 0.00020 0.00000 0.00051 0.00051 -0.00697 D96 3.14048 -0.00001 0.00000 -0.00003 -0.00003 3.14045 D97 -3.13139 -0.00031 0.00000 -0.00080 -0.00080 -3.13219 D98 0.00378 -0.00010 0.00000 -0.00027 -0.00027 0.00352 D99 -0.00173 -0.00006 0.00000 -0.00014 -0.00014 -0.00187 D100 3.13345 0.00015 0.00000 0.00039 0.00039 3.13384 D101 3.13946 0.00009 0.00000 0.00023 0.00023 3.13969 D102 0.00369 0.00002 0.00000 0.00004 0.00004 0.00373 D103 0.00552 -0.00012 0.00000 -0.00030 -0.00030 0.00521 D104 -3.13026 -0.00019 0.00000 -0.00049 -0.00049 -3.13075 D105 -3.14024 -0.00006 0.00000 -0.00015 -0.00015 -3.14039 D106 0.00867 -0.00022 0.00000 -0.00058 -0.00058 0.00809 D107 -0.00617 0.00015 0.00000 0.00038 0.00038 -0.00579 D108 -3.14045 -0.00002 0.00000 -0.00005 -0.00005 -3.14050 D109 -0.00258 0.00007 0.00000 0.00019 0.00019 -0.00240 D110 -3.13943 -0.00004 0.00000 -0.00011 -0.00011 -3.13954 D111 3.13330 0.00014 0.00000 0.00037 0.00037 3.13367 D112 -0.00355 0.00003 0.00000 0.00008 0.00008 -0.00347 D113 0.00389 -0.00013 0.00000 -0.00034 -0.00034 0.00355 D114 -3.13761 -0.00008 0.00000 -0.00022 -0.00022 -3.13783 D115 3.13811 0.00004 0.00000 0.00010 0.00010 3.13820 D116 -0.00339 0.00008 0.00000 0.00022 0.00022 -0.00317 D117 0.00017 -0.00005 0.00000 -0.00014 -0.00014 0.00003 D118 -3.13999 -0.00013 0.00000 -0.00035 -0.00035 -3.14034 D119 3.13702 0.00006 0.00000 0.00016 0.00016 3.13718 D120 -0.00314 -0.00002 0.00000 -0.00005 -0.00005 -0.00318 D121 -0.00081 0.00008 0.00000 0.00021 0.00021 -0.00060 D122 3.13934 0.00016 0.00000 0.00042 0.00042 3.13977 D123 3.14069 0.00004 0.00000 0.00009 0.00009 3.14078 D124 -0.00234 0.00012 0.00000 0.00030 0.00030 -0.00204 Item Value Threshold Converged? Maximum Force 0.019266 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.047932 0.001800 NO RMS Displacement 0.003586 0.001200 NO Predicted change in Energy=-9.524823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748074 -1.702192 2.557429 2 9 0 -3.592107 -1.140925 1.743932 3 9 0 -7.049505 -1.239602 -1.425549 4 8 0 -0.920094 0.307050 -1.309412 5 7 0 -2.159107 2.079846 0.712111 6 7 0 1.554755 -1.004706 0.220595 7 7 0 -1.858419 2.796952 -0.404942 8 7 0 -3.395748 3.886940 0.831339 9 7 0 8.694332 0.915947 -1.605917 10 6 0 -1.587860 -0.194644 -0.166362 11 6 0 -0.892639 -1.549994 0.239040 12 6 0 -1.465792 0.826421 0.998285 13 6 0 -3.074576 -0.471675 -0.486733 14 6 0 -0.813646 -2.518940 -0.953989 15 6 0 0.477729 -1.363509 0.848511 16 6 0 -3.995684 -0.927742 0.457219 17 6 0 -3.570489 -0.286818 -1.782160 18 6 0 2.664631 -0.968610 1.045329 19 6 0 -5.326651 -1.191963 0.178497 20 6 0 -4.900553 -0.531947 -2.115611 21 6 0 -3.072596 2.751595 1.435934 22 6 0 2.415225 -1.327610 2.346635 23 6 0 -5.751882 -0.983263 -1.122442 24 6 0 3.967553 -0.567131 0.485172 25 6 0 -2.633284 3.864240 -0.292352 26 6 0 5.135440 -0.564540 1.267671 27 6 0 4.064108 -0.183314 -0.862704 28 6 0 6.355141 -0.187283 0.729631 29 6 0 5.279595 0.197022 -1.412244 30 6 0 6.436596 0.197601 -0.618918 31 6 0 7.692039 0.585424 -1.176901 32 1 0 -1.532597 -1.992293 1.003412 33 1 0 -0.411629 1.054185 1.159697 34 1 0 -1.887827 0.425959 1.916801 35 1 0 -0.178229 -2.113691 -1.740195 36 1 0 -1.806927 -2.714562 -1.361200 37 1 0 -0.390678 -3.471028 -0.625817 38 1 0 -1.087483 1.266039 -1.361309 39 1 0 -2.886373 0.048775 -2.549302 40 1 0 -5.997835 -1.543974 0.950361 41 1 0 -5.265103 -0.386473 -3.124186 42 1 0 -3.467149 2.383383 2.370209 43 1 0 3.094416 -1.379245 3.182307 44 1 0 -2.640826 4.644625 -1.037860 45 1 0 5.099911 -0.864078 2.307373 46 1 0 3.172090 -0.180490 -1.474044 47 1 0 7.245581 -0.192650 1.345492 48 1 0 5.337674 0.493703 -2.452052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451289 0.000000 3 F 8.768144 4.691369 0.000000 4 O 4.666079 4.308039 6.322603 0.000000 5 N 5.114755 3.673079 6.285246 2.960493 0.000000 6 N 2.568660 5.369293 8.763461 3.191630 4.852713 7 N 5.984291 4.809387 6.654531 2.810362 1.361051 8 N 7.168615 5.113786 6.687669 4.850494 2.192962 9 N 9.345112 12.899954 15.891738 9.638250 11.159080 10 C 3.892085 2.926035 5.701496 1.415688 2.504266 11 C 2.844298 3.117558 6.385467 2.418071 3.873433 12 C 3.704864 2.991263 6.428162 2.427550 1.460704 13 C 5.039221 2.385708 4.155857 2.434133 2.964046 14 C 3.928880 4.110662 6.383182 2.850241 5.072966 15 C 1.763006 4.173115 7.864220 3.066155 4.339148 16 C 5.245369 1.365266 3.601096 3.755656 3.533210 17 C 6.283733 3.628125 3.624710 2.756948 3.716785 18 C 2.549074 6.297977 10.027119 4.474636 5.715993 19 C 6.543847 2.337056 2.354455 4.886579 4.585064 20 C 7.423864 4.120552 2.365366 4.147038 4.725780 21 C 5.974236 3.939095 6.319300 4.259812 1.345225 22 C 1.721667 6.040376 10.189123 5.211827 5.933544 23 C 7.503848 3.592434 1.356986 5.004602 5.065200 24 C 3.993451 7.685192 11.201724 5.279565 6.677870 25 C 7.109149 5.487939 6.843709 4.077136 2.101868 26 C 4.712399 8.759517 12.497281 6.638563 7.778937 27 C 5.000038 8.144274 11.177877 5.028147 6.806639 28 C 6.088924 10.044202 13.617515 7.571731 8.810937 29 C 6.316645 9.510975 12.412525 6.201517 7.961922 30 C 6.786580 10.389879 13.586431 7.389833 8.899471 31 C 8.209571 11.783187 14.856166 8.617649 10.141338 32 H 2.774993 2.348357 6.074757 3.318327 4.130338 33 H 3.300936 3.908360 7.483740 2.629306 2.075089 34 H 3.447812 2.321547 6.370896 3.370327 2.064029 35 H 4.415534 4.973930 6.933792 2.568253 5.246279 36 H 4.786290 3.912166 5.446492 3.149491 5.235361 37 H 3.815571 4.614567 7.068154 3.875752 5.977423 38 H 5.247492 4.659307 6.467463 0.974871 2.471787 39 H 6.507979 4.510577 4.500490 2.338864 3.910369 40 H 6.936497 2.565098 2.616028 5.858013 5.284380 41 H 8.376763 5.202565 2.607161 4.759567 5.517891 42 H 5.873252 3.581701 6.353509 4.933382 2.133635 43 H 2.449508 6.843633 11.142306 6.255831 6.757713 44 H 8.043186 6.489676 7.362804 4.674315 3.142060 45 H 4.438856 8.714659 12.715504 7.119911 7.994054 46 H 4.944108 7.551964 10.276433 4.124411 6.189511 47 H 6.779757 10.886389 14.598776 8.600957 9.696060 48 H 7.140118 10.000964 12.549911 6.363971 8.290326 6 7 8 9 10 6 N 0.000000 7 N 5.147198 0.000000 8 N 6.986321 2.253851 0.000000 9 N 7.615682 10.786152 12.686097 0.000000 10 C 3.268327 3.013266 4.574188 10.441705 0.000000 11 C 2.507473 4.499264 6.014701 10.069496 1.576279 12 C 3.616840 2.450754 3.622068 10.488947 1.553666 13 C 4.713294 3.488502 4.564865 11.903162 1.545868 14 C 3.046617 5.445338 7.133718 10.130405 2.573346 15 C 1.297307 4.933372 6.524671 8.873146 2.581253 16 C 5.556014 4.380019 4.866318 12.988158 2.593049 17 C 5.549280 3.786496 4.927593 12.324916 2.559320 18 C 1.383226 6.061413 7.768549 6.851128 4.488975 19 C 6.884082 5.317938 5.472645 14.290395 3.884859 20 C 6.881304 4.823125 5.520463 13.681268 3.858403 21 C 6.082699 2.205699 1.326261 12.291586 3.667714 22 C 2.316187 6.545778 7.953304 7.751348 4.860396 23 C 7.429074 5.473927 5.752174 14.578541 4.344547 24 C 2.466387 6.786111 8.612594 5.377232 5.605876 25 C 6.442780 1.323705 1.358142 11.778488 4.193248 26 C 3.756517 7.937968 9.632613 4.807813 6.884478 27 C 2.853957 6.645889 8.665229 4.816609 5.694713 28 C 4.896019 8.812235 10.568324 3.484784 7.993380 29 C 4.240842 7.663259 9.690755 3.494967 6.990533 30 C 5.097322 8.695382 10.601389 2.566625 8.046772 31 C 6.492131 9.833515 11.741893 1.139251 9.367295 32 H 3.334647 5.002648 6.169791 10.947901 2.145453 33 H 2.997934 2.752913 4.127625 9.517682 2.168300 34 H 4.095765 3.318579 3.928160 11.163858 2.194242 35 H 2.842144 5.359137 7.278241 9.376518 2.854251 36 H 4.089815 5.594092 7.135223 11.113817 2.797430 37 H 3.253285 6.441321 8.080435 10.136250 3.518384 38 H 3.826241 1.962823 4.123701 9.791134 1.952401 39 H 5.339079 3.634205 5.140011 11.651382 2.724664 40 H 7.606904 6.149410 6.023276 15.114415 4.745065 41 H 7.621039 5.397590 6.115777 14.102031 4.723096 42 H 6.428025 3.234272 2.152650 12.878842 4.075800 43 H 3.358954 7.405373 8.682280 7.717127 5.877123 44 H 7.148534 2.103959 2.153578 11.946194 5.028596 45 H 4.116133 8.317340 9.845154 5.603766 7.161968 46 H 2.483325 5.942571 8.061964 5.631583 4.936330 47 H 5.857502 9.740871 11.408124 3.469681 8.961885 48 H 4.868136 7.828114 9.928110 3.487319 7.325382 11 12 13 14 15 11 C 0.000000 12 C 2.559747 0.000000 13 C 2.539757 2.545293 0.000000 14 C 1.538964 3.927862 3.085680 0.000000 15 C 1.511337 2.931808 3.898347 2.500335 0.000000 16 C 3.172332 3.125731 1.395523 3.827373 4.511588 17 C 3.584932 3.660591 1.399368 3.642584 4.946490 18 C 3.693546 4.503859 5.960927 4.301070 2.230969 19 C 4.448855 4.433075 2.456255 4.838450 5.845440 20 C 4.758589 4.831054 2.447665 4.690449 6.197049 21 C 4.968747 2.545517 3.753149 6.212337 5.466622 22 C 3.928534 4.638986 6.236867 4.768541 2.449399 23 C 5.078095 5.113023 2.798895 5.174249 6.545020 24 C 4.964682 5.632629 7.109521 5.361026 3.597931 25 C 5.711931 3.501018 4.362646 6.670369 6.189453 26 C 6.194106 6.751564 8.395887 6.644327 4.744294 27 C 5.258421 5.921371 7.154391 5.408878 4.145266 28 C 7.391075 7.890929 9.512097 7.724164 5.995133 29 C 6.623842 7.190761 8.431838 6.686855 5.532106 30 C 7.583394 8.090642 9.535606 7.749701 6.332338 31 C 8.958884 9.415699 10.840377 9.057232 7.742539 32 H 1.090614 2.819510 2.628785 2.150735 2.112054 33 H 2.803699 1.090500 3.482853 4.170912 2.594810 34 H 2.776630 1.087270 2.826853 4.250615 3.152664 35 H 2.178418 4.219165 3.557557 1.089083 2.773888 36 H 2.180116 4.268735 2.720693 1.091190 3.453668 37 H 2.165712 4.718224 4.027253 1.092277 2.714665 38 H 3.244861 2.429828 2.780840 3.816669 3.774615 39 H 3.782312 3.899764 2.135528 3.665294 4.985665 40 H 5.154516 5.114731 3.429360 5.608290 6.478878 41 H 5.637686 5.735908 3.429552 5.391905 7.051031 42 H 5.161535 2.883008 4.058028 6.490311 5.649498 43 H 4.958688 5.516377 7.234777 5.803516 3.506266 44 H 6.562007 4.483891 5.164146 7.393394 7.027194 45 H 6.376452 6.905067 8.647730 6.953072 4.872605 46 H 4.618682 5.351283 6.330908 4.650258 3.748784 47 H 8.324497 8.777647 10.485254 8.697723 6.886344 48 H 7.087699 7.635619 8.692547 7.011345 6.161333 16 17 18 19 20 16 C 0.000000 17 C 2.367782 0.000000 18 C 6.686355 6.880135 0.000000 19 C 1.385269 2.783445 8.041260 0.000000 20 C 2.755883 1.392963 8.210616 2.424894 0.000000 21 C 3.917588 4.453761 6.848962 4.713126 5.170739 22 C 6.695487 7.345676 1.372763 8.040887 8.606121 23 C 2.362761 2.383010 8.691210 1.384493 1.383774 24 C 7.971447 7.876639 1.473963 9.320230 9.241677 25 C 5.037964 4.508788 7.294774 5.748140 5.271740 26 C 9.174213 9.228857 2.513485 10.537329 10.590978 27 C 8.201013 7.690460 2.493154 9.501990 9.058502 28 C 10.380851 10.239001 3.785499 11.737861 11.614854 29 C 9.528420 8.871016 3.773116 10.814443 10.230421 30 C 10.547840 10.086106 4.284564 11.871846 11.458763 31 C 11.898020 11.312457 5.712107 13.209182 12.676871 32 H 2.738320 3.849813 4.320464 3.964323 4.817057 33 H 4.155353 4.520090 3.683498 5.492301 5.778745 34 H 2.899301 4.125738 4.840368 4.179100 5.123909 35 H 4.561586 3.853136 4.141523 5.571105 4.994316 36 H 3.360064 3.030065 5.369783 4.132485 3.860500 37 H 4.542833 4.646236 4.288326 5.495897 5.585396 38 H 4.071529 2.958683 4.986374 5.136469 4.282666 39 H 3.350123 1.081270 6.691046 3.864618 2.140618 40 H 2.152101 3.865116 8.682072 1.081746 3.410045 41 H 3.838080 2.163951 8.977997 3.400047 1.082259 42 H 3.860366 4.937896 7.112657 4.587422 5.538625 43 H 7.609171 8.382141 2.218109 8.942724 9.628363 44 H 5.926396 5.073203 7.999748 6.539031 5.750201 45 H 9.282078 9.603819 2.744862 10.646727 10.939944 46 H 7.460908 6.750453 2.688101 8.716797 8.105719 47 H 11.300241 11.259594 4.655890 12.665762 12.634197 48 H 9.879066 8.967348 4.638448 11.112564 10.294971 21 22 23 24 25 21 C 0.000000 22 C 6.898222 0.000000 23 C 5.260516 8.880017 0.000000 24 C 7.841020 2.540294 9.860273 0.000000 25 C 2.101891 7.707593 5.823486 7.988281 0.000000 26 C 8.854204 3.024237 11.154450 1.405800 9.077491 27 C 8.051706 3.785245 9.851955 1.404780 7.846212 28 C 9.900409 4.408853 12.273702 2.429943 9.912167 29 C 9.186787 4.965711 11.098222 2.430138 8.792968 30 C 10.058332 5.224193 12.255895 2.810694 9.788442 31 C 11.287009 6.627199 13.535241 4.238239 10.869469 32 H 5.006312 4.222718 4.831124 5.705375 6.098319 33 H 3.168321 3.882379 6.154482 4.718144 3.865308 34 H 2.653959 4.666478 5.114081 6.109113 4.154256 35 H 6.491238 4.903683 5.720585 4.952940 6.622628 36 H 6.269351 5.787767 4.314750 6.431575 6.716095 37 H 7.082693 4.615495 5.931114 5.353605 7.677671 38 H 3.737930 5.722309 5.183921 5.685366 3.206683 39 H 4.818924 7.346534 3.363357 7.520882 4.440231 40 H 5.219647 8.530883 2.161343 10.023950 6.489478 41 H 5.953928 9.476447 2.144782 9.914738 5.745809 42 H 1.078945 6.955167 5.362175 8.217889 3.158718 43 H 7.625333 1.078107 9.846048 2.948971 8.507287 44 H 3.144780 8.525611 6.431092 8.552935 1.079278 45 H 8.978996 2.724691 11.381531 2.165833 9.429626 46 H 7.487403 4.060334 8.966902 2.149599 7.173465 47 H 10.730403 5.061893 13.253294 3.409671 10.804298 48 H 9.536622 5.906377 11.266212 3.410262 8.919696 26 27 28 29 30 26 C 0.000000 27 C 2.414868 0.000000 28 C 1.385453 2.790051 0.000000 29 C 2.789750 1.387105 2.427369 0.000000 30 C 2.415178 2.415207 1.404762 1.402861 0.000000 31 C 3.719482 3.721769 2.453414 2.454818 1.427547 32 H 6.824297 6.170729 8.096260 7.552116 8.422329 33 H 5.779438 5.064951 6.893140 6.303938 7.127088 34 H 7.122411 6.597150 8.350566 7.906130 8.705058 35 H 6.299382 4.742760 7.245414 5.935890 7.096143 36 H 7.728520 6.412859 8.796481 7.661509 8.774243 37 H 6.524642 5.541687 7.624061 6.798901 7.750520 38 H 6.999095 5.374767 7.866183 6.456398 7.635736 39 H 8.904770 7.155952 9.808808 8.246084 9.521884 40 H 11.180778 10.314130 12.429213 11.653042 12.653489 41 H 11.291210 9.601549 12.244250 10.698685 11.981121 42 H 9.160262 8.588334 10.284805 9.777150 10.573395 43 H 2.914678 4.328125 4.250731 5.326305 5.301501 44 H 9.639564 8.264128 10.363339 9.091447 10.116873 45 H 1.082574 3.403780 2.126717 3.872180 3.387783 46 H 3.394001 1.081406 3.871440 2.141941 3.395761 47 H 2.144074 3.872724 1.082681 3.409114 2.160015 48 H 3.872612 2.146241 3.409119 1.082863 2.157704 31 32 33 34 35 31 C 0.000000 32 H 9.823049 0.000000 33 H 8.446826 3.249927 0.000000 34 H 10.068280 2.609294 1.773989 0.000000 35 H 8.339283 3.062095 4.301080 4.769295 0.000000 36 H 10.057546 2.487633 4.743968 4.540343 1.776890 37 H 9.060288 2.478914 4.864776 4.888032 1.768993 38 H 8.807795 4.050526 2.618613 3.477397 3.520352 39 H 10.680556 4.315141 4.570764 4.591889 3.558786 40 H 14.016855 4.488001 6.164410 4.659056 6.436729 41 H 13.138646 5.792005 6.631995 6.121895 5.547522 42 H 11.846608 4.975658 3.545181 2.555650 6.923590 43 H 6.633306 5.150987 4.722805 5.448212 5.956563 44 H 11.102457 7.031618 4.763385 5.205207 7.227206 45 H 4.578248 6.852981 5.947601 7.116545 6.767799 46 H 4.594002 5.617339 4.615631 6.121141 3.877208 47 H 2.677161 8.967282 7.760283 9.172144 8.265883 48 H 2.679078 8.082143 6.812735 8.443893 6.142510 36 37 38 39 40 36 H 0.000000 37 H 1.766010 0.000000 38 H 4.045094 4.844202 0.000000 39 H 3.195750 4.724118 2.475695 0.000000 40 H 4.927200 6.134988 6.111591 4.946280 0.000000 41 H 4.526268 6.286203 4.826079 2.485616 4.298679 42 H 6.532136 7.260507 4.564591 5.476247 4.883080 43 H 6.815401 5.569851 6.717905 8.405975 9.363640 44 H 7.413337 8.431889 3.732604 4.844233 7.315824 45 H 8.036612 6.748804 7.502031 9.391556 11.201058 46 H 5.587921 4.923459 4.499902 6.157411 9.582502 47 H 9.779270 8.540859 8.882258 10.857449 13.318043 48 H 7.907480 7.201961 6.562687 8.236647 12.009259 41 42 43 44 45 41 H 0.000000 42 H 6.410391 0.000000 43 H 10.518508 7.607300 0.000000 44 H 6.045786 4.172644 9.326833 0.000000 45 H 11.711680 9.162121 2.247868 10.072507 0.000000 46 H 8.599513 8.088956 4.808809 7.567165 4.299175 47 H 13.286565 11.065649 4.691915 11.261468 2.445390 48 H 10.660457 10.215185 6.347136 9.104205 4.955021 46 47 48 46 H 0.000000 47 H 4.954116 0.000000 48 H 2.469978 4.304943 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675856 0.0616524 0.0587859 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 3072.2153943533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.14D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000519 -0.000398 0.000062 Rot= 1.000000 -0.000069 0.000000 0.000023 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 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3552 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3552 230. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82388803 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000140055 -0.001155824 -0.000486525 2 9 0.000035529 0.000081148 -0.000040484 3 9 -0.000081663 0.000280387 0.000068166 4 8 0.000718377 0.000376464 0.000187809 5 7 0.001304156 0.000882220 0.000631356 6 7 0.000128460 -0.000417866 -0.000109660 7 7 -0.000448461 -0.000222988 -0.000246852 8 7 -0.000663574 -0.000380072 -0.000366456 9 7 0.037897189 0.011587455 -0.016831049 10 6 -0.002107044 -0.002090630 0.003088929 11 6 -0.000518302 0.002907678 -0.002674241 12 6 0.000080035 0.000410233 -0.001367558 13 6 0.000315375 0.000339585 -0.001309141 14 6 0.000437368 -0.001331382 0.000959274 15 6 -0.000216858 -0.000090386 0.001028379 16 6 0.000030341 -0.000091038 0.000115942 17 6 -0.000136069 0.000188552 -0.000060229 18 6 -0.000026956 -0.000126451 0.000038973 19 6 -0.000008703 0.000277278 0.000162180 20 6 0.000073428 -0.000567055 -0.000060197 21 6 -0.000377306 -0.000579447 -0.000298357 22 6 -0.000380994 0.001312219 0.000439648 23 6 0.000108817 -0.000234066 -0.000066827 24 6 0.000353005 -0.000949644 -0.000316824 25 6 0.000597086 0.000401708 0.000411949 26 6 -0.000201507 0.000072163 0.000036281 27 6 -0.000322386 0.000720611 0.000408460 28 6 0.000014599 -0.000102664 -0.000631784 29 6 0.000587945 -0.000100434 0.000215073 30 6 -0.001049308 -0.001106610 0.000130679 31 6 -0.037046999 -0.010412526 0.016885350 32 1 0.001090631 -0.000898172 0.000477513 33 1 0.000049332 -0.000294162 0.000032143 34 1 0.000209847 0.000291828 0.000253323 35 1 -0.000354059 0.000197652 -0.000197033 36 1 0.000031216 0.000406742 -0.000319266 37 1 -0.000006976 0.000053772 0.000050992 38 1 -0.000428722 -0.000101578 -0.000312616 39 1 -0.000000167 0.000285689 0.000134363 40 1 -0.000044227 -0.000084162 -0.000077888 41 1 -0.000007696 0.000086745 0.000016124 42 1 0.000104542 0.000239017 0.000140441 43 1 0.000115885 -0.000026811 -0.000108704 44 1 0.000031253 0.000013944 0.000018024 45 1 -0.000098130 0.000154610 0.000054222 46 1 0.000025596 -0.000185243 -0.000051322 47 1 0.000049769 0.000047633 -0.000009491 48 1 -0.000003727 -0.000066120 -0.000043089 ------------------------------------------------------------------- Cartesian Forces: Max 0.037897189 RMS 0.005056003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043040784 RMS 0.002682164 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 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)= 0.00320164 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000485 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 3.33160 -0.00017 0.00000 -0.00020 -0.00020 3.33140 R2 3.25348 0.00004 0.00000 0.00005 0.00005 3.25353 R3 2.57998 -0.00004 0.00000 -0.00005 -0.00005 2.57993 R4 2.56433 0.00001 0.00000 0.00001 0.00001 2.56434 R5 2.67526 0.00034 0.00000 0.00039 0.00039 2.67565 R6 1.84224 -0.00001 0.00000 -0.00001 -0.00001 1.84223 R7 2.57201 -0.00001 0.00000 -0.00001 -0.00001 2.57201 R8 2.76033 -0.00000 0.00000 -0.00001 -0.00001 2.76033 R9 2.54211 -0.00000 0.00000 -0.00001 -0.00001 2.54210 R10 2.45155 0.00007 0.00000 0.00008 0.00008 2.45163 R11 2.61392 0.00001 0.00000 0.00001 0.00001 2.61393 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50627 0.00001 0.00000 0.00001 0.00001 2.50628 R14 2.56652 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.15287 0.04304 0.00000 0.05000 0.05000 2.20287 R16 2.97874 -0.00040 0.00000 -0.00046 -0.00046 2.97828 R17 2.93600 -0.00003 0.00000 -0.00004 -0.00004 2.93596 R18 2.92127 -0.00014 0.00000 -0.00017 -0.00017 2.92110 R19 2.90822 0.00004 0.00000 0.00005 0.00005 2.90827 R20 2.85601 0.00013 0.00000 0.00015 0.00015 2.85616 R21 2.06096 0.00006 0.00000 0.00007 0.00007 2.06103 R22 2.06075 -0.00001 0.00000 -0.00001 -0.00001 2.06074 R23 2.05464 0.00002 0.00000 0.00003 0.00003 2.05467 R24 2.63716 0.00002 0.00000 0.00002 0.00002 2.63717 R25 2.64442 -0.00002 0.00000 -0.00003 -0.00003 2.64440 R26 2.05807 0.00001 0.00000 0.00001 0.00001 2.05808 R27 2.06205 0.00002 0.00000 0.00002 0.00002 2.06207 R28 2.06411 -0.00003 0.00000 -0.00004 -0.00004 2.06407 R29 2.61778 -0.00001 0.00000 -0.00001 -0.00001 2.61776 R30 2.63232 0.00001 0.00000 0.00001 0.00001 2.63233 R31 2.04330 -0.00001 0.00000 -0.00001 -0.00001 2.04330 R32 2.59415 -0.00001 0.00000 -0.00001 -0.00001 2.59414 R33 2.78539 0.00014 0.00000 0.00017 0.00017 2.78555 R34 2.61631 0.00002 0.00000 0.00002 0.00002 2.61633 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61495 -0.00001 0.00000 -0.00001 -0.00001 2.61495 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03891 -0.00000 0.00000 -0.00000 -0.00000 2.03891 R39 2.03733 -0.00001 0.00000 -0.00001 -0.00001 2.03732 R40 2.65658 -0.00016 0.00000 -0.00018 -0.00018 2.65639 R41 2.65465 -0.00015 0.00000 -0.00018 -0.00018 2.65447 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61813 0.00023 0.00000 0.00026 0.00026 2.61839 R44 2.04577 0.00001 0.00000 0.00002 0.00002 2.04578 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65462 -0.00041 0.00000 -0.00048 -0.00048 2.65414 R48 2.04597 0.00003 0.00000 0.00003 0.00003 2.04600 R49 2.65102 -0.00040 0.00000 -0.00047 -0.00047 2.65055 R50 2.04632 0.00002 0.00000 0.00003 0.00003 2.04634 R51 2.69767 0.00105 0.00000 0.00122 0.00122 2.69889 A1 1.55881 0.00002 0.00000 0.00003 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-3.13503 D28 -0.01087 0.00044 0.00000 0.00051 0.00051 -0.01036 D29 3.13747 0.00003 0.00000 0.00004 0.00004 3.13751 D30 -0.91912 -0.00014 0.00000 -0.00016 -0.00016 -0.91927 D31 1.26061 0.00012 0.00000 0.00014 0.00014 1.26075 D32 -2.97320 -0.00020 0.00000 -0.00023 -0.00023 -2.97343 D33 -3.00034 0.00043 0.00000 0.00050 0.00050 -2.99984 D34 -0.82062 0.00068 0.00000 0.00079 0.00079 -0.81982 D35 1.22877 0.00037 0.00000 0.00043 0.00043 1.22919 D36 1.17213 -0.00043 0.00000 -0.00049 -0.00049 1.17164 D37 -2.93133 -0.00017 0.00000 -0.00020 -0.00020 -2.93153 D38 -0.88195 -0.00049 0.00000 -0.00057 -0.00057 -0.88252 D39 1.13774 -0.00002 0.00000 -0.00003 -0.00003 1.13771 D40 -0.94896 -0.00013 0.00000 -0.00015 -0.00015 -0.94911 D41 -3.04714 -0.00000 0.00000 -0.00000 -0.00000 -3.04714 D42 -3.08440 -0.00055 0.00000 -0.00063 -0.00063 -3.08504 D43 1.11208 -0.00065 0.00000 -0.00076 -0.00076 1.11132 D44 -0.98610 -0.00052 0.00000 -0.00061 -0.00061 -0.98670 D45 -0.98998 0.00039 0.00000 0.00045 0.00045 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0.00000 -0.00008 -0.00008 -3.13788 D83 3.12203 0.00025 0.00000 0.00029 0.00029 3.12231 D84 -0.00817 0.00001 0.00000 0.00001 0.00001 -0.00816 D85 -0.01288 0.00060 0.00000 0.00070 0.00070 -0.01218 D86 -3.13657 -0.00007 0.00000 -0.00008 -0.00008 -3.13665 D87 3.13002 0.00055 0.00000 0.00063 0.00063 3.13065 D88 0.00633 -0.00012 0.00000 -0.00014 -0.00014 0.00619 D89 -3.09741 -0.00013 0.00000 -0.00015 -0.00015 -3.09756 D90 0.03696 0.00006 0.00000 0.00007 0.00007 0.03703 D91 0.04282 -0.00007 0.00000 -0.00008 -0.00008 0.04273 D92 -3.10600 0.00012 0.00000 0.00014 0.00014 -3.10585 D93 3.13659 0.00016 0.00000 0.00018 0.00018 3.13677 D94 0.00083 -0.00003 0.00000 -0.00003 -0.00003 0.00079 D95 -0.00697 0.00018 0.00000 0.00021 0.00021 -0.00676 D96 3.14045 -0.00001 0.00000 -0.00001 -0.00001 3.14044 D97 -3.13219 -0.00029 0.00000 -0.00033 -0.00033 -3.13252 D98 0.00352 -0.00010 0.00000 -0.00011 -0.00011 0.00340 D99 -0.00187 -0.00005 0.00000 -0.00006 -0.00006 -0.00193 D100 3.13384 0.00014 0.00000 0.00016 0.00016 3.13400 D101 3.13969 0.00008 0.00000 0.00010 0.00010 3.13979 D102 0.00373 0.00001 0.00000 0.00002 0.00002 0.00374 D103 0.00521 -0.00011 0.00000 -0.00013 -0.00013 0.00509 D104 -3.13075 -0.00018 0.00000 -0.00021 -0.00021 -3.13096 D105 -3.14039 -0.00005 0.00000 -0.00006 -0.00006 -3.14045 D106 0.00809 -0.00021 0.00000 -0.00024 -0.00024 0.00785 D107 -0.00579 0.00014 0.00000 0.00016 0.00016 -0.00563 D108 -3.14050 -0.00002 0.00000 -0.00002 -0.00002 -3.14052 D109 -0.00240 0.00006 0.00000 0.00007 0.00007 -0.00233 D110 -3.13954 -0.00004 0.00000 -0.00004 -0.00004 -3.13959 D111 3.13367 0.00013 0.00000 0.00015 0.00015 3.13382 D112 -0.00347 0.00003 0.00000 0.00003 0.00003 -0.00344 D113 0.00355 -0.00012 0.00000 -0.00014 -0.00014 0.00341 D114 -3.13783 -0.00008 0.00000 -0.00009 -0.00009 -3.13792 D115 3.13820 0.00004 0.00000 0.00005 0.00005 3.13825 D116 -0.00317 0.00008 0.00000 0.00009 0.00009 -0.00308 D117 0.00003 -0.00004 0.00000 -0.00005 -0.00005 -0.00002 D118 -3.14034 -0.00011 0.00000 -0.00013 -0.00013 -3.14047 D119 3.13718 0.00006 0.00000 0.00007 0.00007 3.13725 D120 -0.00318 -0.00001 0.00000 -0.00001 -0.00001 -0.00320 D121 -0.00060 0.00007 0.00000 0.00008 0.00008 -0.00052 D122 3.13977 0.00014 0.00000 0.00016 0.00016 3.13993 D123 3.14078 0.00003 0.00000 0.00004 0.00004 3.14081 D124 -0.00204 0.00010 0.00000 0.00012 0.00012 -0.00192 Item Value Threshold Converged? Maximum Force 0.043041 0.000450 NO RMS Force 0.002682 0.000300 NO Maximum Displacement 0.043794 0.001800 NO RMS Displacement 0.003202 0.001200 NO Predicted change in Energy=-3.688766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747320 -1.703727 2.557253 2 9 0 -3.592946 -1.140982 1.743920 3 9 0 -7.050551 -1.238178 -1.425445 4 8 0 -0.920739 0.306233 -1.309046 5 7 0 -2.158933 2.079634 0.711996 6 7 0 1.554182 -1.005326 0.220805 7 7 0 -1.858341 2.796469 -0.405252 8 7 0 -3.395434 3.886850 0.830975 9 7 0 8.717507 0.923142 -1.616402 10 6 0 -1.588732 -0.195454 -0.165870 11 6 0 -0.893367 -1.550601 0.239016 12 6 0 -1.466084 0.825995 0.998351 13 6 0 -3.075361 -0.471919 -0.486710 14 6 0 -0.814410 -2.519621 -0.953987 15 6 0 0.477077 -1.364309 0.848571 16 6 0 -3.996588 -0.927728 0.457265 17 6 0 -3.571161 -0.286770 -1.782122 18 6 0 2.663926 -0.969053 1.045721 19 6 0 -5.327657 -1.191427 0.178573 20 6 0 -4.901294 -0.531556 -2.115569 21 6 0 -3.072265 2.751620 1.435791 22 6 0 2.414297 -1.327950 2.347007 23 6 0 -5.752768 -0.982558 -1.122388 24 6 0 3.966985 -0.567425 0.485759 25 6 0 -2.632843 3.864018 -0.292627 26 6 0 5.134662 -0.564460 1.268397 27 6 0 4.063824 -0.183584 -0.861991 28 6 0 6.354466 -0.186921 0.730431 29 6 0 5.279530 0.196960 -1.411267 30 6 0 6.436177 0.197869 -0.617865 31 6 0 7.692119 0.586278 -1.175971 32 1 0 -1.532661 -1.993572 1.003606 33 1 0 -0.411779 1.053268 1.159490 34 1 0 -1.888045 0.426169 1.917196 35 1 0 -0.179423 -2.114135 -1.740425 36 1 0 -1.807756 -2.715253 -1.361063 37 1 0 -0.391164 -3.471588 -0.625892 38 1 0 -1.088203 1.265193 -1.361132 39 1 0 -2.886885 0.048833 -2.549112 40 1 0 -5.999063 -1.543190 0.950357 41 1 0 -5.265831 -0.385808 -3.124109 42 1 0 -3.466859 2.383781 2.370194 43 1 0 3.093469 -1.379463 3.182695 44 1 0 -2.640321 4.644290 -1.038253 45 1 0 5.098949 -0.863833 2.308149 46 1 0 3.171984 -0.181022 -1.473600 47 1 0 7.244819 -0.191959 1.346452 48 1 0 5.337771 0.493586 -2.451096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451528 0.000000 3 F 8.768432 4.691412 0.000000 4 O 4.665900 4.307635 6.322448 0.000000 5 N 5.115183 3.673367 6.285257 2.960183 0.000000 6 N 2.568614 5.369470 8.763891 3.191530 4.852367 7 N 5.984786 4.809502 6.654187 2.810198 1.361048 8 N 7.169169 5.113861 6.687093 4.850218 2.192971 9 N 9.372498 12.926702 15.916640 9.662858 11.182838 10 C 3.891969 2.925439 5.701339 1.415894 2.504357 11 C 2.844209 3.117731 6.385840 2.417659 3.873496 12 C 3.705243 2.991390 6.428209 2.427269 1.460702 13 C 5.039439 2.385634 4.155781 2.433958 2.964314 14 C 3.928548 4.110913 6.383872 2.850057 5.073104 15 C 1.762903 4.173322 7.864620 3.065928 4.339118 16 C 5.245645 1.365242 3.601064 3.755445 3.533567 17 C 6.283886 3.628102 3.624714 2.756845 3.716837 18 C 2.549088 6.298055 10.027470 4.474495 5.715403 19 C 6.544151 2.337108 2.354448 4.886402 4.585323 20 C 7.424020 4.120537 2.365353 4.146949 4.725884 21 C 5.974699 3.939340 6.319171 4.259473 1.345222 22 C 1.721692 6.040334 10.189347 5.211501 5.932901 23 C 7.504064 3.592443 1.356992 5.004431 5.065336 24 C 3.993558 7.685342 11.202174 5.279625 6.677197 25 C 7.109648 5.488109 6.843378 4.077038 2.101876 26 C 4.712520 8.759546 12.497604 6.638464 7.778003 27 C 5.000126 8.144538 11.178505 5.028483 6.806048 28 C 6.089176 10.044321 13.617908 7.571741 8.809970 29 C 6.316857 9.511368 12.413328 6.202074 7.961371 30 C 6.786791 10.390084 13.586988 7.390107 8.898622 31 C 8.210439 11.783967 14.857227 8.618437 10.140895 32 H 2.774192 2.349415 6.076020 3.318420 4.131375 33 H 3.301253 3.908467 7.483710 2.628834 2.075144 34 H 3.448373 2.322213 6.371402 3.370267 2.063936 35 H 4.415577 4.973914 6.933896 2.567843 5.246001 36 H 4.785896 3.912308 5.447274 3.149426 5.235632 37 H 3.814956 4.615099 7.069288 3.875446 5.977543 38 H 5.247606 4.658837 6.466885 0.974865 2.471363 39 H 6.507985 4.510466 4.500571 2.338750 3.910101 40 H 6.936971 2.565329 2.615930 5.857870 5.284720 41 H 8.376919 5.202551 2.607148 4.759538 5.517873 42 H 5.873842 3.582188 6.353606 4.933127 2.133729 43 H 2.449641 6.843617 11.142534 6.255492 6.757028 44 H 8.043699 6.489788 7.362301 4.674295 3.142064 45 H 4.438936 8.714597 12.715747 7.119677 7.993031 46 H 4.944229 7.552366 10.277165 4.124909 6.189189 47 H 6.780042 10.886495 14.599164 8.600942 9.695010 48 H 7.140306 10.001383 12.550756 6.364615 8.289829 6 7 8 9 10 6 N 0.000000 7 N 5.146931 0.000000 8 N 6.986013 2.253850 0.000000 9 N 7.642483 10.808552 12.708130 0.000000 10 C 3.268535 3.013569 4.574175 10.467754 0.000000 11 C 2.507619 4.499252 6.014700 10.096083 1.576035 12 C 3.616672 2.450864 3.622049 10.514366 1.553644 13 C 4.713572 3.488572 4.564823 11.928710 1.545780 14 C 3.046876 5.445339 7.133767 10.156222 2.573413 15 C 1.297349 4.933389 6.524670 8.900180 2.581256 16 C 5.556347 4.380146 4.866334 13.014378 2.592739 17 C 5.549521 3.786276 4.927297 12.349199 2.559421 18 C 1.383233 6.060972 7.767995 6.878455 4.489043 19 C 6.884484 5.317924 5.472477 14.316423 3.884605 20 C 6.881589 4.822913 5.520149 13.705366 3.858413 21 C 6.082339 2.205689 1.326268 12.314948 3.667620 22 C 2.316165 6.545319 7.952701 7.778592 4.860179 23 C 7.429415 5.473745 5.751850 14.603582 4.344382 24 C 2.466490 6.785580 8.611907 5.404474 5.606155 25 C 6.442460 1.323706 1.358141 11.799643 4.193512 26 C 3.756547 7.937193 9.631616 4.834440 6.884571 27 C 2.854121 6.645402 8.664588 4.842597 5.695271 28 C 4.896144 8.811390 10.567226 3.510531 7.993611 29 C 4.241151 7.662813 9.690094 3.519817 6.991282 30 C 5.097541 8.694651 10.600391 2.593755 8.047246 31 C 6.492954 9.833119 11.741185 1.165709 9.368330 32 H 3.334368 5.003543 6.170826 10.974407 2.145704 33 H 2.997322 2.753127 4.127869 9.542870 2.168203 34 H 4.095833 3.318579 3.927901 11.189774 2.194349 35 H 2.842757 5.358683 7.277818 9.401904 2.854244 36 H 4.090084 5.594213 7.135371 11.139313 2.797471 37 H 3.253263 6.441260 8.080514 10.161824 3.518358 38 H 3.826222 1.962556 4.123316 9.814994 1.952606 39 H 5.339173 3.633668 5.139453 11.674600 2.724834 40 H 7.607434 6.149462 6.023161 15.140953 4.744826 41 H 7.621340 5.397227 6.115283 14.125165 4.723184 42 H 6.427813 3.234307 2.152560 12.902914 4.075714 43 H 3.358895 7.404876 8.681618 7.743586 5.876885 44 H 7.148234 2.103955 2.153584 11.965846 5.028918 45 H 4.116115 8.316504 9.844063 5.629329 7.161884 46 H 2.483499 5.942305 8.061614 5.656182 4.937083 47 H 5.857644 9.739953 11.406900 3.491528 8.962073 48 H 4.868402 7.827693 9.927491 3.507684 7.326218 11 12 13 14 15 11 C 0.000000 12 C 2.559844 0.000000 13 C 2.539946 2.545537 0.000000 14 C 1.538990 3.928033 3.085989 0.000000 15 C 1.511417 2.931850 3.898609 2.500380 0.000000 16 C 3.172631 3.125983 1.395533 3.827795 4.511919 17 C 3.585087 3.660686 1.399354 3.642953 4.946703 18 C 3.693685 4.503490 5.961116 4.301385 2.231009 19 C 4.449223 4.433257 2.456243 4.839027 5.845829 20 C 4.758781 4.831160 2.447605 4.690873 6.197296 21 C 4.968800 2.545428 3.753296 6.212482 5.466584 22 C 3.928593 4.638503 6.236913 4.768773 2.449378 23 C 5.078373 5.113126 2.798812 5.174775 6.545333 24 C 4.964931 5.632282 7.109813 5.361499 3.598070 25 C 5.711962 3.501076 4.362779 6.670453 6.189454 26 C 6.194290 6.751010 8.396037 6.644780 4.744376 27 C 5.258773 5.921149 7.154853 5.409501 4.145466 28 C 7.391359 7.890423 9.512323 7.724735 5.995323 29 C 6.624353 7.190636 8.432461 6.687677 5.532448 30 C 7.583773 8.090267 9.535993 7.750403 6.332591 31 C 8.959855 9.415828 10.841286 9.058527 7.743409 32 H 1.090651 2.820358 2.629903 2.150531 2.111648 33 H 2.803450 1.090495 3.482935 4.170663 2.594497 34 H 2.777281 1.087285 2.827551 4.251360 3.153026 35 H 2.178411 4.219094 3.557405 1.089088 2.774191 36 H 2.180086 4.268959 2.721004 1.091201 3.453694 37 H 2.165748 4.718351 4.027691 1.092257 2.714500 38 H 3.244554 2.429578 2.780462 3.816483 3.774543 39 H 3.782322 3.899634 2.135464 3.665587 4.985726 40 H 5.155016 5.115001 3.429404 5.608972 6.479410 41 H 5.637889 5.735959 3.429497 5.392378 7.051287 42 H 5.161797 2.883011 4.058349 6.490687 5.649615 43 H 4.958770 5.515880 7.234821 5.803759 3.506261 44 H 6.562007 4.483968 5.164210 7.393421 7.027201 45 H 6.376583 6.904401 8.647784 6.953487 4.872632 46 H 4.619078 5.351289 6.331500 4.650848 3.749023 47 H 8.324806 8.777086 10.485465 8.698345 6.886553 48 H 7.088193 7.635550 8.693204 7.012138 6.161649 16 17 18 19 20 16 C 0.000000 17 C 2.367841 0.000000 18 C 6.686587 6.880300 0.000000 19 C 1.385261 2.783524 8.041566 0.000000 20 C 2.755888 1.392968 8.210829 2.424933 0.000000 21 C 3.917843 4.453726 6.848318 4.713280 5.170759 22 C 6.695577 7.345711 1.372759 8.041056 8.606201 23 C 2.362727 2.383018 8.691468 1.384502 1.383770 24 C 7.971770 7.876909 1.474050 9.320627 9.241999 25 C 5.038151 4.508667 7.294211 5.748180 5.271627 26 C 9.174401 9.228984 2.513526 10.537595 10.591162 27 C 8.201490 7.690922 2.493199 9.502548 9.059021 28 C 10.381124 10.239188 3.785660 11.738210 11.615103 29 C 9.529045 8.871655 3.773296 10.815157 10.231126 30 C 10.548245 10.086485 4.284752 11.872331 11.459206 31 C 11.898973 11.313316 5.712941 13.210207 12.677793 32 H 2.739608 3.850836 4.320041 3.965616 4.818136 33 H 4.155518 4.520009 3.682756 5.492423 5.778704 34 H 2.900068 4.126271 4.840099 4.179755 5.124461 35 H 4.561596 3.852907 4.142277 5.571198 4.994132 36 H 3.360439 3.030581 5.370081 4.133065 3.861060 37 H 4.543516 4.646753 4.288421 5.496840 5.586071 38 H 4.071140 2.958193 4.986308 5.136014 4.282189 39 H 3.350136 1.081266 6.691070 3.864696 2.140713 40 H 2.152170 3.865195 8.682517 1.081746 3.410044 41 H 3.838085 2.163942 8.978235 3.400082 1.082259 42 H 3.860830 4.938062 7.112120 4.587798 5.538851 43 H 7.609267 8.382165 2.218017 8.942900 9.628436 44 H 5.926502 5.072983 7.999226 6.538963 5.749956 45 H 9.282169 9.603860 2.744837 10.646902 10.940043 46 H 7.461517 6.751028 2.688139 8.717482 8.106344 47 H 11.300498 11.259769 4.656060 12.666097 12.634436 48 H 9.879725 8.968030 4.638587 11.113315 10.295724 21 22 23 24 25 21 C 0.000000 22 C 6.897505 0.000000 23 C 5.260557 8.880143 0.000000 24 C 7.840259 2.540371 9.860632 0.000000 25 C 2.101891 7.706998 5.823378 7.987571 0.000000 26 C 8.853139 3.024352 11.154676 1.405703 9.076472 27 C 8.051024 3.785259 9.852494 1.404685 7.845546 28 C 9.899284 4.409104 12.274000 2.429962 9.911028 29 C 9.186104 4.965837 11.098933 2.430178 8.792287 30 C 10.057317 5.224377 12.256358 2.810796 9.787418 31 C 11.286362 6.628050 13.536214 4.238986 10.868703 32 H 5.007396 4.222115 4.832319 5.705100 6.099343 33 H 3.168427 3.881637 6.154488 4.717428 3.865499 34 H 2.653648 4.666028 5.114652 6.108814 4.154135 35 H 6.490952 4.904342 5.720543 4.953878 6.622213 36 H 6.269616 5.787930 4.315358 6.432072 6.716333 37 H 7.082878 4.615618 5.931996 5.353821 7.677715 38 H 3.737479 5.722079 5.183392 5.685456 3.206479 39 H 4.818597 7.346431 3.363419 7.521020 4.439808 40 H 5.219884 8.531212 2.161305 10.024473 6.489556 41 H 5.953812 9.476556 2.144785 9.915090 5.745515 42 H 1.078944 6.954529 5.362439 8.217222 3.158686 43 H 7.624553 1.078101 9.846176 2.948881 8.506621 44 H 3.144784 8.525069 6.430849 8.552256 1.079278 45 H 8.977820 2.724752 11.381671 2.165712 9.428532 46 H 7.487028 4.060366 8.967553 2.149516 7.173079 47 H 10.729160 5.062167 13.253584 3.409687 10.803043 48 H 9.536001 5.906478 11.266965 3.410266 8.919052 26 27 28 29 30 26 C 0.000000 27 C 2.414605 0.000000 28 C 1.385592 2.789778 0.000000 29 C 2.789507 1.387249 2.426875 0.000000 30 C 2.415176 2.415194 1.404508 1.402612 0.000000 31 C 3.720177 3.722337 2.453879 2.455100 1.428192 32 H 6.823904 6.170669 8.096010 7.552217 8.422230 33 H 5.778573 5.064307 6.892331 6.303415 7.126373 34 H 7.121847 6.597001 8.350046 7.906031 8.704673 35 H 6.300318 4.743819 7.246447 5.937144 7.097300 36 H 7.728981 6.413570 8.797084 7.662450 8.775025 37 H 6.524912 5.541988 7.624446 6.799400 7.750972 38 H 6.999007 5.375079 7.866167 6.456907 7.635962 39 H 8.904758 7.156308 9.808851 8.246634 9.522154 40 H 11.181184 10.314786 12.429702 11.653842 12.654082 41 H 11.291425 9.602111 12.244523 10.699443 11.981608 42 H 9.159271 8.587757 10.283762 9.776551 10.572456 43 H 2.914658 4.327956 4.250865 5.326205 5.301503 44 H 9.638573 8.263474 10.362193 9.090760 10.115839 45 H 1.082582 3.403529 2.126905 3.871943 3.387765 46 H 3.393770 1.081411 3.871172 2.142079 3.395702 47 H 2.144205 3.872470 1.082699 3.408612 2.159725 48 H 3.872382 2.146335 3.408647 1.082877 2.157470 31 32 33 34 35 31 C 0.000000 32 H 9.823581 0.000000 33 H 8.446633 3.250218 0.000000 34 H 10.068409 2.610765 1.773904 0.000000 35 H 8.340984 3.061943 4.300690 4.769772 0.000000 36 H 10.058926 2.487602 4.743806 4.541141 1.776718 37 H 9.061365 2.478469 4.864395 4.888810 1.769095 38 H 8.808476 4.050812 2.618396 3.477232 3.519886 39 H 10.681277 4.315918 4.570423 4.592164 3.558477 40 H 14.018001 4.489368 6.164663 4.659788 6.436963 41 H 13.139584 5.793056 6.631892 6.122377 5.547364 42 H 11.846058 4.976938 3.545361 2.555407 6.923560 43 H 6.633979 5.150402 4.722108 5.447686 5.957238 44 H 11.101610 7.032590 4.763603 5.205107 7.226713 45 H 4.578913 6.852474 5.946664 7.115830 6.768709 46 H 4.594447 5.617435 4.615191 6.121280 3.878151 47 H 2.677377 8.967024 7.759448 9.171534 8.266979 48 H 2.679084 8.082311 6.812260 8.443869 6.143671 36 37 38 39 40 36 H 0.000000 37 H 1.766140 0.000000 38 H 4.044961 4.843917 0.000000 39 H 3.196272 4.724485 2.475093 0.000000 40 H 4.927824 6.136107 6.111182 4.946359 0.000000 41 H 4.526912 6.286931 4.825606 2.485743 4.298655 42 H 6.532615 7.260977 4.564213 5.476123 4.883554 43 H 6.815577 5.570009 6.717659 8.405848 9.363988 44 H 7.413519 8.431859 3.732509 4.843730 7.315779 45 H 8.037005 6.749098 7.501814 9.391458 11.201383 46 H 5.588632 4.923664 4.500375 6.157878 9.583275 47 H 9.779917 8.541332 8.882204 10.857478 13.318526 48 H 7.908437 7.202408 6.563271 8.237256 12.010084 41 42 43 44 45 41 H 0.000000 42 H 6.410484 0.000000 43 H 10.518604 7.606581 0.000000 44 H 6.045328 4.172598 9.326219 0.000000 45 H 11.711815 9.161000 2.247811 10.071452 0.000000 46 H 8.600166 8.088709 4.808691 7.566774 4.298959 47 H 13.286831 11.064472 4.692085 11.260201 2.445615 48 H 10.661269 10.214655 6.347031 9.103539 4.954799 46 47 48 46 H 0.000000 47 H 4.953867 0.000000 48 H 2.470066 4.304437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2674699 0.0616061 0.0587401 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 3071.3245765509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.18D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000400 0.000079 -0.000250 Rot= 1.000000 -0.000036 -0.000014 -0.000006 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3702 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3468 3189. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82445614 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000219283 -0.001077258 -0.000418797 2 9 0.000035480 0.000074454 -0.000038163 3 9 -0.000073102 0.000271434 0.000066585 4 8 0.000709734 0.000344143 0.000203052 5 7 0.001280428 0.000857345 0.000630212 6 7 0.000102740 -0.000386709 -0.000118592 7 7 -0.000403461 -0.000199532 -0.000224683 8 7 -0.000607358 -0.000356992 -0.000337046 9 7 -0.016926806 -0.006350673 0.006758122 10 6 -0.002012307 -0.001934996 0.002889455 11 6 -0.000480252 0.002744078 -0.002541735 12 6 0.000055797 0.000380171 -0.001299748 13 6 0.000294316 0.000301270 -0.001211574 14 6 0.000418499 -0.001261158 0.000912884 15 6 -0.000153733 -0.000073125 0.000898631 16 6 0.000024886 -0.000086810 0.000106390 17 6 -0.000118455 0.000181052 -0.000048778 18 6 0.000027607 -0.000079509 -0.000056677 19 6 -0.000010832 0.000269496 0.000152595 20 6 0.000078150 -0.000547294 -0.000062908 21 6 -0.000416813 -0.000558852 -0.000308882 22 6 -0.000389069 0.001229989 0.000471325 23 6 0.000096612 -0.000224261 -0.000064877 24 6 0.000129202 -0.000984194 -0.000206535 25 6 0.000542396 0.000361807 0.000374880 26 6 0.000143339 0.000132929 0.000023737 27 6 -0.000081954 0.000801721 0.000154684 28 6 -0.000071903 -0.000333234 0.000197282 29 6 -0.000167633 -0.000109541 -0.000240589 30 6 0.000594499 -0.000510760 -0.000524946 31 6 0.016425014 0.007011977 -0.006171201 32 1 0.001030604 -0.000846621 0.000449542 33 1 0.000050143 -0.000283671 0.000023672 34 1 0.000205110 0.000278983 0.000244742 35 1 -0.000335528 0.000184901 -0.000188391 36 1 0.000032286 0.000388068 -0.000301130 37 1 -0.000010483 0.000049320 0.000048092 38 1 -0.000426309 -0.000096957 -0.000309004 39 1 -0.000009347 0.000276657 0.000121876 40 1 -0.000038358 -0.000082097 -0.000072003 41 1 -0.000008809 0.000083840 0.000016317 42 1 0.000112412 0.000221192 0.000137043 43 1 0.000106277 -0.000037218 -0.000091786 44 1 0.000031797 0.000013941 0.000018282 45 1 -0.000055800 0.000161509 0.000035337 46 1 0.000048389 -0.000172463 -0.000066610 47 1 0.000012606 0.000045201 -0.000021704 48 1 -0.000009293 -0.000071551 -0.000008378 ------------------------------------------------------------------- Cartesian Forces: Max 0.016926806 RMS 0.002331097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019278334 RMS 0.001218426 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 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)= 0.00342281 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33140 -0.00009 0.00000 -0.00024 -0.00024 3.33116 R2 3.25353 -0.00005 0.00000 -0.00012 -0.00012 3.25340 R3 2.57993 -0.00004 0.00000 -0.00010 -0.00010 2.57984 R4 2.56434 0.00000 0.00000 0.00001 0.00001 2.56435 R5 2.67565 0.00031 0.00000 0.00080 0.00080 2.67645 R6 1.84223 -0.00001 0.00000 -0.00002 -0.00002 1.84221 R7 2.57201 -0.00001 0.00000 -0.00001 -0.00001 2.57199 R8 2.76033 -0.00001 0.00000 -0.00004 -0.00004 2.76029 R9 2.54210 -0.00000 0.00000 -0.00001 -0.00001 2.54209 R10 2.45163 -0.00000 0.00000 -0.00000 -0.00000 2.45163 R11 2.61393 -0.00002 0.00000 -0.00005 -0.00005 2.61389 R12 2.50144 -0.00000 0.00000 -0.00000 -0.00000 2.50144 R13 2.50628 0.00000 0.00000 0.00001 0.00001 2.50629 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.20287 -0.01928 0.00000 -0.05000 -0.05000 2.15287 R16 2.97828 -0.00037 0.00000 -0.00096 -0.00096 2.97731 R17 2.93596 -0.00003 0.00000 -0.00008 -0.00008 2.93588 R18 2.92110 -0.00014 0.00000 -0.00036 -0.00036 2.92074 R19 2.90827 0.00004 0.00000 0.00010 0.00010 2.90837 R20 2.85616 0.00011 0.00000 0.00028 0.00028 2.85645 R21 2.06103 0.00006 0.00000 0.00014 0.00014 2.06118 R22 2.06074 -0.00001 0.00000 -0.00002 -0.00002 2.06072 R23 2.05467 0.00002 0.00000 0.00006 0.00006 2.05473 R24 2.63717 0.00001 0.00000 0.00003 0.00003 2.63721 R25 2.64440 -0.00002 0.00000 -0.00006 -0.00006 2.64434 R26 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R27 2.06207 0.00001 0.00000 0.00003 0.00003 2.06210 R28 2.06407 -0.00003 0.00000 -0.00008 -0.00008 2.06398 R29 2.61776 -0.00001 0.00000 -0.00004 -0.00004 2.61773 R30 2.63233 0.00000 0.00000 0.00001 0.00001 2.63234 R31 2.04330 -0.00001 0.00000 -0.00002 -0.00002 2.04328 R32 2.59414 0.00002 0.00000 0.00006 0.00006 2.59420 R33 2.78555 -0.00005 0.00000 -0.00012 -0.00012 2.78543 R34 2.61633 0.00001 0.00000 0.00004 0.00004 2.61637 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61495 -0.00000 0.00000 -0.00001 -0.00001 2.61493 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03891 -0.00000 0.00000 -0.00000 -0.00000 2.03891 R39 2.03732 -0.00000 0.00000 -0.00000 -0.00000 2.03731 R40 2.65639 0.00007 0.00000 0.00019 0.00019 2.65658 R41 2.65447 0.00007 0.00000 0.00018 0.00018 2.65465 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61839 -0.00011 0.00000 -0.00028 -0.00028 2.61811 R44 2.04578 -0.00001 0.00000 -0.00002 -0.00002 2.04576 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65414 0.00017 0.00000 0.00045 0.00045 2.65459 R48 2.04600 -0.00001 0.00000 -0.00002 -0.00002 2.04599 R49 2.65055 0.00020 0.00000 0.00051 0.00051 2.65106 R50 2.04634 -0.00001 0.00000 -0.00003 -0.00003 2.04631 R51 2.69889 -0.00049 0.00000 -0.00126 -0.00126 2.69763 A1 1.55884 0.00003 0.00000 0.00007 0.00007 1.55891 A2 1.88666 0.00003 0.00000 0.00008 0.00008 1.88675 A3 2.10387 0.00013 0.00000 0.00033 0.00033 2.10421 A4 1.90554 -0.00000 0.00000 -0.00001 -0.00001 1.90553 A5 2.27219 -0.00011 0.00000 -0.00029 -0.00029 2.27191 A6 1.96575 -0.00005 0.00000 -0.00012 -0.00012 1.96563 A7 1.79845 0.00001 0.00000 0.00002 0.00002 1.79847 A8 1.79884 -0.00000 0.00000 -0.00001 -0.00001 1.79883 A9 1.87961 -0.00035 0.00000 -0.00090 -0.00090 1.87871 A10 1.91221 -0.00040 0.00000 -0.00105 -0.00105 1.91116 A11 1.92786 -0.00025 0.00000 -0.00064 -0.00064 1.92722 A12 1.91555 0.00029 0.00000 0.00074 0.00074 1.91629 A13 1.90061 0.00040 0.00000 0.00104 0.00104 1.90165 A14 1.92734 0.00030 0.00000 0.00079 0.00078 1.92813 A15 1.94431 0.00024 0.00000 0.00062 0.00062 1.94493 A16 1.97979 0.00014 0.00000 0.00035 0.00035 1.98014 A17 1.84492 0.00046 0.00000 0.00119 0.00119 1.84611 A18 1.92167 -0.00004 0.00000 -0.00010 -0.00010 1.92157 A19 1.89418 -0.00028 0.00000 -0.00073 -0.00073 1.89345 A20 1.87425 -0.00055 0.00000 -0.00142 -0.00142 1.87283 A21 1.96050 0.00010 0.00000 0.00026 0.00026 1.96075 A22 1.88460 0.00007 0.00000 0.00019 0.00019 1.88479 A23 1.87255 -0.00011 0.00000 -0.00028 -0.00028 1.87227 A24 1.90083 -0.00008 0.00000 -0.00020 -0.00020 1.90063 A25 1.93999 0.00013 0.00000 0.00033 0.00033 1.94032 A26 1.90389 -0.00012 0.00000 -0.00031 -0.00031 1.90358 A27 2.15662 -0.00028 0.00000 -0.00073 -0.00073 2.15589 A28 2.10508 0.00021 0.00000 0.00055 0.00055 2.10563 A29 2.02140 0.00007 0.00000 0.00018 0.00018 2.02158 A30 1.93398 -0.00003 0.00000 -0.00009 -0.00009 1.93389 A31 1.93410 -0.00007 0.00000 -0.00019 -0.00019 1.93391 A32 1.91325 0.00003 0.00000 0.00009 0.00009 1.91334 A33 1.90511 -0.00024 0.00000 -0.00062 -0.00062 1.90449 A34 1.89176 0.00015 0.00000 0.00038 0.00038 1.89213 A35 1.88447 0.00018 0.00000 0.00046 0.00046 1.88492 A36 1.97687 0.00003 0.00000 0.00007 0.00007 1.97694 A37 2.10152 -0.00007 0.00000 -0.00018 -0.00018 2.10135 A38 2.20403 0.00004 0.00000 0.00010 0.00010 2.20412 A39 2.08672 -0.00007 0.00000 -0.00019 -0.00019 2.08653 A40 2.03081 0.00009 0.00000 0.00023 0.00023 2.03104 A41 2.16565 -0.00002 0.00000 -0.00004 -0.00004 2.16561 A42 2.13728 -0.00006 0.00000 -0.00017 -0.00017 2.13712 A43 2.06406 -0.00005 0.00000 -0.00013 -0.00013 2.06393 A44 2.08179 0.00011 0.00000 0.00030 0.00030 2.08208 A45 1.99607 0.00003 0.00000 0.00009 0.00009 1.99616 A46 2.08267 -0.00001 0.00000 -0.00003 -0.00003 2.08264 A47 2.20444 -0.00002 0.00000 -0.00006 -0.00006 2.20438 A48 2.04358 -0.00004 0.00000 -0.00011 -0.00011 2.04347 A49 2.11152 0.00010 0.00000 0.00026 0.00026 2.11178 A50 2.12809 -0.00006 0.00000 -0.00015 -0.00015 2.12794 A51 2.06353 0.00001 0.00000 0.00003 0.00003 2.06356 A52 2.11887 -0.00002 0.00000 -0.00004 -0.00004 2.11883 A53 2.10073 0.00001 0.00000 0.00002 0.00002 2.10075 A54 1.92586 0.00000 0.00000 0.00001 0.00001 1.92587 A55 2.14596 0.00013 0.00000 0.00034 0.00034 2.14629 A56 2.21135 -0.00013 0.00000 -0.00034 -0.00034 2.21101 A57 1.92718 -0.00004 0.00000 -0.00010 -0.00010 1.92708 A58 2.10002 0.00015 0.00000 0.00038 0.00038 2.10040 A59 2.25586 -0.00010 0.00000 -0.00026 -0.00026 2.25560 A60 2.06586 -0.00002 0.00000 -0.00006 -0.00006 2.06580 A61 2.08241 -0.00002 0.00000 -0.00005 -0.00005 2.08236 A62 2.13490 0.00004 0.00000 0.00011 0.00011 2.13501 A63 2.12162 -0.00001 0.00000 -0.00003 -0.00003 2.12159 A64 2.09426 -0.00004 0.00000 -0.00011 -0.00011 2.09414 A65 2.06729 0.00005 0.00000 0.00014 0.00014 2.06744 A66 1.99597 0.00000 0.00000 0.00000 0.00000 1.99597 A67 2.12743 -0.00001 0.00000 -0.00002 -0.00002 2.12741 A68 2.15977 0.00001 0.00000 0.00002 0.00002 2.15979 A69 2.11261 -0.00000 0.00000 -0.00001 -0.00001 2.11260 A70 2.10220 -0.00003 0.00000 -0.00007 -0.00007 2.10214 A71 2.06836 0.00003 0.00000 0.00007 0.00007 2.06843 A72 2.11212 0.00001 0.00000 0.00004 0.00004 2.11216 A73 2.07880 0.00002 0.00000 0.00004 0.00004 2.07884 A74 2.09225 -0.00003 0.00000 -0.00008 -0.00008 2.09217 A75 2.09276 -0.00004 0.00000 -0.00011 -0.00011 2.09265 A76 2.09645 0.00006 0.00000 0.00015 0.00015 2.09660 A77 2.09397 -0.00002 0.00000 -0.00004 -0.00004 2.09393 A78 2.09309 -0.00006 0.00000 -0.00017 -0.00017 2.09293 A79 2.09726 0.00001 0.00000 0.00003 0.00003 2.09729 A80 2.09283 0.00005 0.00000 0.00014 0.00014 2.09297 A81 2.08848 0.00004 0.00000 0.00010 0.00010 2.08858 A82 2.09533 0.00009 0.00000 0.00023 0.00023 2.09556 A83 2.09938 -0.00013 0.00000 -0.00033 -0.00033 2.09905 A84 3.13265 0.00074 0.00000 0.00193 0.00193 3.13457 A85 3.11752 0.00157 0.00000 0.00407 0.00407 3.12159 D1 -0.00255 0.00062 0.00000 0.00161 0.00161 -0.00094 D2 3.09966 0.00053 0.00000 0.00137 0.00137 3.10102 D3 0.00814 -0.00065 0.00000 -0.00167 -0.00167 0.00646 D4 3.13436 -0.00008 0.00000 -0.00020 -0.00020 3.13416 D5 -2.76147 -0.00024 0.00000 -0.00061 -0.00062 -2.76208 D6 -0.67877 -0.00033 0.00000 -0.00085 -0.00085 -0.67962 D7 1.44817 -0.00037 0.00000 -0.00097 -0.00097 1.44719 D8 -3.10044 -0.00004 0.00000 -0.00012 -0.00012 -3.10056 D9 -0.01334 0.00022 0.00000 0.00057 0.00057 -0.01277 D10 -0.97891 -0.00002 0.00000 -0.00004 -0.00004 -0.97895 D11 1.11735 -0.00000 0.00000 -0.00001 -0.00001 1.11734 D12 -3.11588 -0.00016 0.00000 -0.00043 -0.00043 -3.11630 D13 2.23007 -0.00035 0.00000 -0.00090 -0.00090 2.22916 D14 -1.95686 -0.00034 0.00000 -0.00087 -0.00087 -1.95773 D15 0.09310 -0.00050 0.00000 -0.00129 -0.00129 0.09181 D16 0.00792 0.00002 0.00000 0.00004 0.00004 0.00796 D17 -3.13891 -0.00003 0.00000 -0.00009 -0.00009 -3.13900 D18 3.08807 0.00032 0.00000 0.00084 0.00084 3.08891 D19 -0.05876 0.00027 0.00000 0.00071 0.00071 -0.05805 D20 -0.00383 -0.00041 0.00000 -0.00107 -0.00107 -0.00490 D21 -3.10329 -0.00031 0.00000 -0.00080 -0.00080 -3.10409 D22 0.01050 -0.00010 0.00000 -0.00026 -0.00026 0.01024 D23 -3.13224 -0.00005 0.00000 -0.00013 -0.00013 -3.13237 D24 0.01484 -0.00039 0.00000 -0.00101 -0.00101 0.01383 D25 -3.13289 -0.00003 0.00000 -0.00008 -0.00008 -3.13297 D26 0.00109 -0.00024 0.00000 -0.00062 -0.00062 0.00047 D27 -3.13503 -0.00019 0.00000 -0.00048 -0.00048 -3.13551 D28 -0.01036 0.00040 0.00000 0.00104 0.00104 -0.00931 D29 3.13751 0.00003 0.00000 0.00009 0.00009 3.13760 D30 -0.91927 -0.00013 0.00000 -0.00034 -0.00034 -0.91961 D31 1.26075 0.00011 0.00000 0.00030 0.00030 1.26104 D32 -2.97343 -0.00019 0.00000 -0.00049 -0.00049 -2.97392 D33 -2.99984 0.00040 0.00000 0.00104 0.00104 -2.99880 D34 -0.81982 0.00064 0.00000 0.00167 0.00167 -0.81815 D35 1.22919 0.00034 0.00000 0.00089 0.00089 1.23008 D36 1.17164 -0.00040 0.00000 -0.00103 -0.00103 1.17061 D37 -2.93153 -0.00015 0.00000 -0.00040 -0.00040 -2.93193 D38 -0.88252 -0.00046 0.00000 -0.00119 -0.00119 -0.88370 D39 1.13771 -0.00002 0.00000 -0.00004 -0.00004 1.13767 D40 -0.94911 -0.00012 0.00000 -0.00031 -0.00031 -0.94942 D41 -3.04714 0.00000 0.00000 0.00001 0.00001 -3.04713 D42 -3.08504 -0.00051 0.00000 -0.00133 -0.00133 -3.08636 D43 1.11132 -0.00061 0.00000 -0.00159 -0.00159 1.10973 D44 -0.98670 -0.00049 0.00000 -0.00128 -0.00128 -0.98798 D45 -0.98953 0.00036 0.00000 0.00093 0.00093 -0.98860 D46 -3.07636 0.00026 0.00000 0.00067 0.00067 -3.07569 D47 1.10880 0.00038 0.00000 0.00098 0.00098 1.10979 D48 -3.10098 0.00006 0.00000 0.00016 0.00016 -3.10082 D49 0.05513 -0.00004 0.00000 -0.00009 -0.00009 0.05503 D50 1.12147 0.00039 0.00000 0.00100 0.00100 1.12248 D51 -2.00560 0.00029 0.00000 0.00075 0.00075 -2.00485 D52 -0.98299 -0.00041 0.00000 -0.00106 -0.00106 -0.98405 D53 2.17311 -0.00051 0.00000 -0.00131 -0.00131 2.17180 D54 1.12148 -0.00024 0.00000 -0.00061 -0.00061 1.12087 D55 -0.99619 0.00014 0.00000 0.00036 0.00036 -0.99583 D56 -3.07448 -0.00005 0.00000 -0.00014 -0.00014 -3.07462 D57 -1.09070 -0.00056 0.00000 -0.00146 -0.00146 -1.09215 D58 3.07482 -0.00019 0.00000 -0.00048 -0.00048 3.07434 D59 0.99653 -0.00038 0.00000 -0.00099 -0.00099 0.99555 D60 -3.13754 0.00029 0.00000 0.00074 0.00074 -3.13680 D61 1.02797 0.00066 0.00000 0.00171 0.00171 1.02968 D62 -1.05031 0.00047 0.00000 0.00121 0.00121 -1.04910 D63 1.93368 0.00002 0.00000 0.00006 0.00006 1.93374 D64 -1.25280 -0.00009 0.00000 -0.00022 -0.00022 -1.25302 D65 -2.15735 0.00041 0.00000 0.00107 0.00107 -2.15628 D66 0.93936 0.00030 0.00000 0.00079 0.00079 0.94014 D67 -0.09817 -0.00026 0.00000 -0.00068 -0.00068 -0.09885 D68 2.99854 -0.00037 0.00000 -0.00097 -0.00097 2.99757 D69 0.00820 -0.00001 0.00000 -0.00003 -0.00003 0.00817 D70 -3.13004 -0.00012 0.00000 -0.00031 -0.00031 -3.13034 D71 3.13591 0.00008 0.00000 0.00022 0.00022 3.13613 D72 -0.00232 -0.00002 0.00000 -0.00006 -0.00006 -0.00238 D73 3.13493 -0.00002 0.00000 -0.00006 -0.00006 3.13488 D74 0.00510 -0.00009 0.00000 -0.00024 -0.00024 0.00486 D75 0.00678 -0.00011 0.00000 -0.00029 -0.00029 0.00649 D76 -3.12306 -0.00018 0.00000 -0.00047 -0.00047 -3.12353 D77 -3.13966 -0.00001 0.00000 -0.00004 -0.00004 -3.13970 D78 0.00386 -0.00004 0.00000 -0.00010 -0.00010 0.00376 D79 -0.00133 0.00009 0.00000 0.00023 0.00023 -0.00110 D80 -3.14100 0.00007 0.00000 0.00017 0.00017 -3.14083 D81 -0.00740 0.00017 0.00000 0.00044 0.00044 -0.00697 D82 -3.13788 -0.00006 0.00000 -0.00017 -0.00017 -3.13805 D83 3.12231 0.00024 0.00000 0.00062 0.00062 3.12293 D84 -0.00816 0.00001 0.00000 0.00002 0.00002 -0.00815 D85 -0.01218 0.00057 0.00000 0.00148 0.00148 -0.01071 D86 -3.13665 -0.00007 0.00000 -0.00017 -0.00017 -3.13682 D87 3.13065 0.00052 0.00000 0.00134 0.00134 3.13199 D88 0.00619 -0.00012 0.00000 -0.00031 -0.00031 0.00588 D89 -3.09756 -0.00013 0.00000 -0.00034 -0.00034 -3.09790 D90 0.03703 0.00006 0.00000 0.00015 0.00015 0.03718 D91 0.04273 -0.00007 0.00000 -0.00019 -0.00019 0.04254 D92 -3.10585 0.00011 0.00000 0.00030 0.00030 -3.10556 D93 3.13677 0.00015 0.00000 0.00039 0.00039 3.13717 D94 0.00079 -0.00003 0.00000 -0.00007 -0.00007 0.00072 D95 -0.00676 0.00018 0.00000 0.00045 0.00045 -0.00631 D96 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D97 -3.13252 -0.00028 0.00000 -0.00072 -0.00072 -3.13324 D98 0.00340 -0.00010 0.00000 -0.00025 -0.00025 0.00316 D99 -0.00193 -0.00005 0.00000 -0.00012 -0.00012 -0.00205 D100 3.13400 0.00013 0.00000 0.00035 0.00035 3.13435 D101 3.13979 0.00008 0.00000 0.00021 0.00021 3.14000 D102 0.00374 0.00001 0.00000 0.00003 0.00004 0.00378 D103 0.00509 -0.00010 0.00000 -0.00027 -0.00027 0.00482 D104 -3.13096 -0.00017 0.00000 -0.00044 -0.00044 -3.13140 D105 -3.14045 -0.00005 0.00000 -0.00013 -0.00013 -3.14058 D106 0.00785 -0.00020 0.00000 -0.00053 -0.00053 0.00732 D107 -0.00563 0.00013 0.00000 0.00034 0.00034 -0.00529 D108 -3.14052 -0.00002 0.00000 -0.00005 -0.00005 -3.14058 D109 -0.00233 0.00006 0.00000 0.00015 0.00015 -0.00218 D110 -3.13959 -0.00004 0.00000 -0.00010 -0.00010 -3.13969 D111 3.13382 0.00012 0.00000 0.00032 0.00032 3.13414 D112 -0.00344 0.00003 0.00000 0.00007 0.00007 -0.00337 D113 0.00341 -0.00011 0.00000 -0.00029 -0.00029 0.00312 D114 -3.13792 -0.00008 0.00000 -0.00020 -0.00020 -3.13813 D115 3.13825 0.00004 0.00000 0.00011 0.00011 3.13836 D116 -0.00308 0.00008 0.00000 0.00020 0.00020 -0.00289 D117 -0.00002 -0.00004 0.00000 -0.00009 -0.00009 -0.00011 D118 -3.14047 -0.00010 0.00000 -0.00026 -0.00026 -3.14073 D119 3.13725 0.00006 0.00000 0.00015 0.00015 3.13741 D120 -0.00320 -0.00001 0.00000 -0.00002 -0.00002 -0.00321 D121 -0.00052 0.00006 0.00000 0.00016 0.00016 -0.00036 D122 3.13993 0.00013 0.00000 0.00033 0.00033 3.14026 D123 3.14081 0.00003 0.00000 0.00007 0.00007 3.14089 D124 -0.00192 0.00009 0.00000 0.00025 0.00025 -0.00168 Item Value Threshold Converged? Maximum Force 0.019278 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.046732 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-8.896261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748278 -1.706340 2.555963 2 9 0 -3.592327 -1.141198 1.743836 3 9 0 -7.051058 -1.235725 -1.424508 4 8 0 -0.920632 0.305023 -1.308837 5 7 0 -2.157007 2.079382 0.711495 6 7 0 1.554854 -1.005807 0.220117 7 7 0 -1.856934 2.795735 -0.406192 8 7 0 -3.393550 3.886596 0.830202 9 7 0 8.692777 0.916087 -1.608756 10 6 0 -1.588792 -0.196800 -0.165295 11 6 0 -0.892817 -1.551429 0.238296 12 6 0 -1.464863 0.825423 0.998055 13 6 0 -3.075253 -0.472334 -0.486800 14 6 0 -0.814011 -2.520561 -0.954692 15 6 0 0.477862 -1.365348 0.847756 16 6 0 -3.996439 -0.927808 0.457405 17 6 0 -3.571134 -0.286595 -1.782063 18 6 0 2.664379 -0.969047 1.045267 19 6 0 -5.327733 -1.190628 0.179064 20 6 0 -4.901438 -0.530885 -2.115216 21 6 0 -3.070038 2.751660 1.435395 22 6 0 2.414675 -1.327805 2.346613 23 6 0 -5.752921 -0.981418 -1.121838 24 6 0 3.967329 -0.566945 0.485562 25 6 0 -2.630878 3.863662 -0.293342 26 6 0 5.134841 -0.563090 1.268624 27 6 0 4.064099 -0.182975 -0.862257 28 6 0 6.354438 -0.184908 0.731024 29 6 0 5.279515 0.198170 -1.411402 30 6 0 6.436154 0.199904 -0.617515 31 6 0 7.691159 0.589219 -1.175384 32 1 0 -1.530488 -1.995946 1.003454 33 1 0 -0.410267 1.051839 1.158430 34 1 0 -1.886417 0.426816 1.917655 35 1 0 -0.180155 -2.114460 -1.741739 36 1 0 -1.807542 -2.716357 -1.361285 37 1 0 -0.389966 -3.472217 -0.626869 38 1 0 -1.088452 1.263892 -1.361271 39 1 0 -2.886776 0.049196 -2.548884 40 1 0 -5.999364 -1.542020 0.950820 41 1 0 -5.266203 -0.384576 -3.123591 42 1 0 -3.464475 2.384479 2.370122 43 1 0 3.093980 -1.378991 3.182210 44 1 0 -2.638493 4.643721 -1.039191 45 1 0 5.098894 -0.862152 2.308445 46 1 0 3.172405 -0.181174 -1.474073 47 1 0 7.244666 -0.189127 1.347216 48 1 0 5.337718 0.494680 -2.451248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451942 0.000000 3 F 8.768995 4.691498 0.000000 4 O 4.665568 4.306775 6.322135 0.000000 5 N 5.116096 3.673963 6.285235 2.959513 0.000000 6 N 2.568558 5.369685 8.764666 3.191239 4.851573 7 N 5.985831 4.809745 6.653462 2.809818 1.361041 8 N 7.170350 5.113996 6.685750 4.849586 2.192978 9 N 9.345431 12.899460 15.891274 9.637479 11.155924 10 C 3.891768 2.924178 5.700993 1.416316 2.504523 11 C 2.844077 3.118058 6.386588 2.416776 3.873614 12 C 3.706061 2.991636 6.428275 2.426676 1.460683 13 C 5.039898 2.385472 4.155609 2.433602 2.964851 14 C 3.927901 4.111415 6.385318 2.849686 5.073391 15 C 1.762774 4.173684 7.865407 3.065423 4.339040 16 C 5.246179 1.365191 3.600987 3.755006 3.534298 17 C 6.284224 3.628051 3.624715 2.756649 3.716912 18 C 2.548970 6.297936 10.027991 4.474077 5.714025 19 C 6.544733 2.337218 2.354427 4.886037 4.585843 20 C 7.424345 4.120501 2.365320 4.146782 4.726065 21 C 5.975698 3.939830 6.318766 4.258731 1.345219 22 C 1.721626 6.040052 10.189697 5.210827 5.931510 23 C 7.504487 3.592462 1.356997 5.004089 5.065590 24 C 3.993379 7.685142 11.202699 5.279428 6.675446 25 C 7.110707 5.488451 6.842607 4.076774 2.101882 26 C 4.712345 8.759195 12.498061 6.638199 7.775867 27 C 4.999954 8.144370 11.179048 5.028431 6.804198 28 C 6.088857 10.043824 13.618291 7.571507 8.807502 29 C 6.316586 9.510994 12.413672 6.201916 7.959115 30 C 6.786506 10.389656 13.587389 7.389944 8.896130 31 C 8.209516 11.782752 14.856832 8.617513 10.137420 32 H 2.772532 2.351582 6.078620 3.318595 4.133530 33 H 3.301950 3.908659 7.483624 2.627854 2.075259 34 H 3.449552 2.323577 6.372410 3.370137 2.063738 35 H 4.415744 4.973870 6.934127 2.567023 5.245438 36 H 4.785101 3.912589 5.448919 3.149300 5.236187 37 H 3.813705 4.616168 7.071652 3.874819 5.977784 38 H 5.247912 4.657846 6.465660 0.974855 2.470464 39 H 6.508071 4.510241 4.500720 2.338564 3.909513 40 H 6.937878 2.565806 2.615734 5.857570 5.285408 41 H 8.377254 5.202517 2.607114 4.759502 5.517796 42 H 5.875085 3.583152 6.353635 4.932547 2.133916 43 H 2.449828 6.843403 11.142897 6.254800 6.755564 44 H 8.044788 6.490017 7.361188 4.674190 3.142064 45 H 4.438668 8.714009 12.715967 7.119110 7.990680 46 H 4.944059 7.552363 10.277827 4.125124 6.187848 47 H 6.779827 10.885961 14.599504 8.600633 9.692354 48 H 7.140001 10.001026 12.551106 6.364591 8.287649 6 7 8 9 10 6 N 0.000000 7 N 5.146288 0.000000 8 N 6.985307 2.253849 0.000000 9 N 7.615012 10.783119 12.682734 0.000000 10 C 3.268875 3.014167 4.574089 10.441876 0.000000 11 C 2.507814 4.499192 6.014660 10.068955 1.575527 12 C 3.616252 2.451074 3.621987 10.487199 1.553603 13 C 4.714045 3.488707 4.564656 11.902648 1.545590 14 C 3.047323 5.445323 7.133830 10.130023 2.573577 15 C 1.297348 4.933384 6.524650 8.872667 2.581247 16 C 5.556909 4.380418 4.866307 12.987886 2.592082 17 C 5.549932 3.785797 4.926559 12.323961 2.559625 18 C 1.383209 6.059916 7.766725 6.851216 4.489018 19 C 6.885191 5.317901 5.472043 14.290181 3.884065 20 C 6.882081 4.822465 5.519362 13.680385 3.858423 21 C 6.081536 2.205676 1.326273 12.288206 3.667385 22 C 2.316238 6.544323 7.951413 7.752068 4.859692 23 C 7.430007 5.473367 5.751057 14.577922 4.344026 24 C 2.466393 6.784164 8.610188 5.377305 5.606345 25 C 6.441717 1.323704 1.358141 11.774706 4.194007 26 C 3.756550 7.935467 9.629402 4.808970 6.884587 27 C 2.853926 6.643745 8.662699 4.815585 5.695711 28 C 4.896009 8.809320 10.564575 3.486344 7.993650 29 C 4.240815 7.660724 9.687689 3.493525 6.991597 30 C 5.097299 8.692428 10.597672 2.566676 8.047461 31 C 6.491978 9.829876 11.737370 1.139251 9.367796 32 H 3.333666 5.005385 6.172951 10.946175 2.146229 33 H 2.996003 2.753555 4.128385 9.515312 2.168011 34 H 4.095899 3.318571 3.927351 11.162182 2.194574 35 H 2.843984 5.357732 7.276913 9.377144 2.854269 36 H 4.090541 5.594444 7.135617 11.113622 2.797572 37 H 3.253136 6.441112 8.080637 10.134966 3.518322 38 H 3.826145 1.961959 4.122452 9.790539 1.953028 39 H 5.339333 3.632517 5.138159 11.649953 2.725210 40 H 7.608394 6.149580 6.022847 15.114653 4.744309 41 H 7.621885 5.396457 6.114100 14.101049 4.723360 42 H 6.427303 3.234384 2.152380 12.875808 4.075479 43 H 3.358894 7.403818 8.680230 7.717983 5.876370 44 H 7.147529 2.103942 2.153597 11.942250 5.029534 45 H 4.116062 8.314622 9.841616 5.605586 7.161510 46 H 2.483299 5.941095 8.060286 5.629976 4.937828 47 H 5.857583 9.737708 11.403966 3.472218 8.962016 48 H 4.868030 7.825607 9.925122 3.484795 7.326682 11 12 13 14 15 11 C 0.000000 12 C 2.560057 0.000000 13 C 2.540322 2.546041 0.000000 14 C 1.539041 3.928414 3.086644 0.000000 15 C 1.511566 2.931936 3.899121 2.500455 0.000000 16 C 3.173228 3.126499 1.395551 3.828671 4.512559 17 C 3.585392 3.660876 1.399322 3.643744 4.947123 18 C 3.693781 4.502553 5.961319 4.301886 2.230901 19 C 4.449962 4.433619 2.456214 4.840229 5.846590 20 C 4.759156 4.831364 2.447472 4.691767 6.197774 21 C 4.968894 2.545239 3.753531 6.212768 5.466504 22 C 3.928678 4.637436 6.236936 4.769245 2.449331 23 C 5.078925 5.113322 2.798633 5.175879 6.545942 24 C 4.965015 5.631168 7.110021 5.362104 3.597917 25 C 5.711979 3.501171 4.362999 6.670584 6.189420 26 C 6.194437 6.749613 8.396153 6.645575 4.744280 27 C 5.258793 5.920055 7.155071 5.410066 4.145267 28 C 7.391405 7.888824 9.512349 7.725514 5.995098 29 C 6.624220 7.189267 8.432473 6.688134 5.532111 30 C 7.583759 8.088721 9.536029 7.751097 6.332319 31 C 8.959103 9.413415 10.840511 9.058552 7.742421 32 H 1.090727 2.822137 2.632214 2.150092 2.110775 33 H 2.802945 1.090485 3.483107 4.170172 2.593855 34 H 2.778657 1.087317 2.828993 4.252935 3.153783 35 H 2.178401 4.218988 3.557112 1.089098 2.774823 36 H 2.180009 4.269440 2.721664 1.091219 3.453717 37 H 2.165825 4.718632 4.028608 1.092214 2.714138 38 H 3.243905 2.429066 2.779669 3.816111 3.774393 39 H 3.782359 3.899377 2.135347 3.666258 4.985869 40 H 5.156025 5.115536 3.429490 5.610383 6.480455 41 H 5.638292 5.736048 3.429378 5.393382 7.051794 42 H 5.162313 2.882997 4.058926 6.491438 5.649852 43 H 4.958923 5.514800 7.234853 5.804268 3.506270 44 H 6.561954 4.484103 5.164292 7.393430 7.027172 45 H 6.376615 6.902748 8.647660 6.954195 4.872448 46 H 4.619074 5.350600 6.331881 4.651237 3.748829 47 H 8.324914 8.775370 10.485444 8.699232 6.886406 48 H 7.088003 7.634278 8.693230 7.012498 6.161276 16 17 18 19 20 16 C 0.000000 17 C 2.367964 0.000000 18 C 6.686836 6.880491 0.000000 19 C 1.385241 2.783691 8.041969 0.000000 20 C 2.755893 1.392974 8.211103 2.425017 0.000000 21 C 3.918312 4.453552 6.846852 4.713511 5.170683 22 C 6.695632 7.345747 1.372793 8.041267 8.606306 23 C 2.362649 2.383037 8.691802 1.384522 1.383763 24 C 7.971989 7.877128 1.473986 9.321004 9.242314 25 C 5.038508 4.508326 7.292921 5.748221 5.271310 26 C 9.174495 9.229146 2.513538 10.537856 10.591426 27 C 8.201741 7.691136 2.493145 9.502959 9.059349 28 C 10.381108 10.239283 3.785520 11.738367 11.615314 29 C 9.529091 8.871661 3.773136 10.815362 10.231260 30 C 10.548278 10.086559 4.284574 11.872538 11.459413 31 C 11.898207 11.312576 5.712093 13.209616 12.677201 32 H 2.742262 3.852949 4.318933 3.968278 4.820353 33 H 4.155847 4.519843 3.681063 5.492658 5.778615 34 H 2.901643 4.127364 4.839342 4.181086 5.125582 35 H 4.561622 3.852461 4.143760 5.571402 4.993767 36 H 3.361221 3.031675 5.370537 4.134280 3.862238 37 H 4.544921 4.647848 4.288464 5.498793 5.587484 38 H 4.070322 2.957159 4.986098 5.135057 4.281182 39 H 3.350173 1.081257 6.691043 3.864859 2.140894 40 H 2.152307 3.865364 8.683182 1.081745 3.410046 41 H 3.838090 2.163922 8.978592 3.400152 1.082257 42 H 3.861699 4.938284 7.110852 4.588448 5.539176 43 H 7.609347 8.382188 2.217913 8.943133 9.628536 44 H 5.926698 5.072444 7.998035 6.538791 5.749374 45 H 9.282011 9.603796 2.744797 10.646911 10.940070 46 H 7.461930 6.751392 2.688105 8.718040 8.106806 47 H 11.300435 11.259814 4.656015 12.666207 12.634598 48 H 9.879788 8.968046 4.638411 11.113535 10.295874 21 22 23 24 25 21 C 0.000000 22 C 6.895972 0.000000 23 C 5.260530 8.880302 0.000000 24 C 7.838358 2.540306 9.860972 0.000000 25 C 2.101890 7.705732 5.823088 7.985819 0.000000 26 C 8.850730 3.024261 11.154939 1.405804 9.074264 27 C 8.049049 3.785245 9.852856 1.404782 7.843574 28 C 9.896480 4.408863 12.274187 2.429916 9.908388 29 C 9.183659 4.965741 11.099095 2.430166 8.789779 30 C 10.054530 5.224198 12.256565 2.810682 9.784645 31 C 11.282539 6.627272 13.535622 4.238204 10.864825 32 H 5.009646 4.220759 4.834777 5.704056 6.101438 33 H 3.168672 3.880049 6.154487 4.715565 3.865890 34 H 2.653004 4.664986 5.115808 6.107765 4.153871 35 H 6.490356 4.905771 5.720470 4.955532 6.621317 36 H 6.270129 5.788238 4.316637 6.432725 6.716772 37 H 7.083245 4.615854 5.933831 5.353889 7.677763 38 H 3.736506 5.721643 5.182279 5.685391 3.205987 39 H 4.817818 7.346251 3.363541 7.521053 4.438818 40 H 5.220292 8.531716 2.161232 10.025079 6.489687 41 H 5.953442 9.476745 2.144791 9.915511 5.744804 42 H 1.078942 6.953130 5.362838 8.215484 3.158624 43 H 7.622910 1.078099 9.846347 2.948571 8.505226 44 H 3.144790 8.523925 6.430294 8.550602 1.079277 45 H 8.975148 2.724577 11.381693 2.165754 9.426133 46 H 7.485627 4.060364 8.968049 2.149626 7.171675 47 H 10.726094 5.062034 13.253724 3.409711 10.800134 48 H 9.533641 5.906361 11.267141 3.410259 8.916565 26 27 28 29 30 26 C 0.000000 27 C 2.414876 0.000000 28 C 1.385443 2.790018 0.000000 29 C 2.789800 1.387108 2.427385 0.000000 30 C 2.415180 2.415189 1.404748 1.402880 0.000000 31 C 3.719644 3.721545 2.453669 2.454517 1.427523 32 H 6.822757 6.169858 8.094822 7.551279 8.421205 33 H 5.776535 5.062399 6.890098 6.301301 7.124131 34 H 7.120338 6.596089 8.348292 7.904775 8.703089 35 H 6.302239 4.745294 7.248354 5.938466 7.098993 36 H 7.729791 6.414299 8.797949 7.663117 8.775893 37 H 6.525290 5.541951 7.624779 6.799283 7.751159 38 H 6.998827 5.375055 7.865960 6.456723 7.635767 39 H 8.904751 7.156345 9.808804 8.246476 9.522075 40 H 11.181673 10.315403 12.430063 11.654246 12.654488 41 H 11.291817 9.602542 12.244886 10.699689 11.981953 42 H 9.156948 8.586007 10.281023 9.774315 10.569806 43 H 2.914210 4.327735 4.250262 5.325906 5.301033 44 H 9.636473 8.261539 10.359639 9.088251 10.113087 45 H 1.082571 3.403738 2.126807 3.872231 3.387842 46 H 3.394024 1.081407 3.871408 2.141901 3.395727 47 H 2.144151 3.872701 1.082689 3.409075 2.159909 48 H 3.872658 2.146209 3.409166 1.082860 2.157783 31 32 33 34 35 31 C 0.000000 32 H 9.821874 0.000000 33 H 8.443566 3.250832 0.000000 34 H 10.065944 2.613853 1.773723 0.000000 35 H 8.341956 3.061622 4.299928 4.770804 0.000000 36 H 10.059161 2.487517 4.743484 4.542819 1.776349 37 H 9.060945 2.477523 4.863618 4.890442 1.769310 38 H 8.807457 4.051403 2.617975 3.476895 3.518952 39 H 10.680395 4.317548 4.569745 4.592742 3.557905 40 H 14.017608 4.492178 6.165161 4.661268 6.437449 41 H 13.139141 5.795220 6.631675 6.123354 5.547063 42 H 11.842371 4.979580 3.545746 2.554885 6.923483 43 H 6.632989 5.149109 4.720632 5.446503 5.958703 44 H 11.097713 7.034575 4.764047 5.204886 7.225649 45 H 4.578579 6.851073 5.944471 7.113980 6.770570 46 H 4.593676 5.616827 4.613668 6.120878 3.879291 47 H 2.677442 8.965829 7.757166 9.169594 8.269009 48 H 2.678703 8.081488 6.810252 8.442751 6.144749 36 37 38 39 40 36 H 0.000000 37 H 1.766412 0.000000 38 H 4.044684 4.843341 0.000000 39 H 3.197408 4.725309 2.473839 0.000000 40 H 4.929124 6.138412 6.110316 4.946524 0.000000 41 H 4.528273 6.288468 4.824606 2.485985 4.298608 42 H 6.533556 7.261918 4.563386 5.475756 4.884411 43 H 6.815924 5.570329 6.717200 8.405629 9.364538 44 H 7.413836 8.431745 3.732239 4.842569 7.315667 45 H 8.037652 6.749525 7.501341 9.391225 11.201637 46 H 5.589253 4.923333 4.500649 6.158081 9.584016 47 H 9.780866 8.541856 8.881892 10.857371 13.318850 48 H 7.909079 7.202152 6.563185 8.237129 12.010480 41 42 43 44 45 41 H 0.000000 42 H 6.410520 0.000000 43 H 10.518776 7.605033 0.000000 44 H 6.044283 4.172509 9.324941 0.000000 45 H 11.711974 9.158368 2.247280 10.069183 0.000000 46 H 8.600721 8.087558 4.808523 7.565400 4.299132 47 H 13.287143 11.061441 4.691606 11.257361 2.445662 48 H 10.661533 10.212519 6.346720 9.101010 4.955069 46 47 48 46 H 0.000000 47 H 4.954093 0.000000 48 H 2.469864 4.304924 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675933 0.0616618 0.0587861 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 3072.2275023731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.13D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000484 -0.000341 0.000115 Rot= 1.000000 -0.000053 0.000003 0.000021 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2319 1076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2365 2257. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82394025 A.U. after 12 cycles NFock= 12 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 0.000110799 -0.000949631 -0.000346981 2 9 0.000028654 0.000061182 -0.000031460 3 9 -0.000069345 0.000249456 0.000059904 4 8 0.000681184 0.000301715 0.000214700 5 7 0.001224518 0.000814626 0.000626897 6 7 0.000099906 -0.000337185 -0.000065426 7 7 -0.000317047 -0.000149283 -0.000169803 8 7 -0.000498228 -0.000294524 -0.000283619 9 7 0.037865120 0.011656603 -0.016818771 10 6 -0.001808340 -0.001644452 0.002484977 11 6 -0.000385910 0.002399244 -0.002252068 12 6 0.000014244 0.000302432 -0.001156815 13 6 0.000253450 0.000236332 -0.001014650 14 6 0.000355981 -0.001099079 0.000815925 15 6 -0.000201473 -0.000111648 0.000814582 16 6 0.000021538 -0.000077033 0.000085186 17 6 -0.000086444 0.000164424 -0.000022444 18 6 -0.000020810 -0.000084015 0.000050990 19 6 -0.000018848 0.000251544 0.000131808 20 6 0.000081690 -0.000507503 -0.000067894 21 6 -0.000483932 -0.000529994 -0.000335419 22 6 -0.000304635 0.001126369 0.000329200 23 6 0.000082522 -0.000200656 -0.000059455 24 6 0.000328071 -0.000842270 -0.000295229 25 6 0.000426209 0.000287064 0.000299671 26 6 -0.000224898 0.000042831 0.000028965 27 6 -0.000300756 0.000636158 0.000375129 28 6 0.000039497 -0.000051980 -0.000626298 29 6 0.000564275 -0.000077167 0.000243309 30 6 -0.001061762 -0.000931976 0.000235965 31 6 -0.037002970 -0.010685485 0.016740602 32 1 0.000900312 -0.000738878 0.000388859 33 1 0.000048620 -0.000269700 0.000004585 34 1 0.000198643 0.000251521 0.000224651 35 1 -0.000295360 0.000156907 -0.000169676 36 1 0.000028220 0.000340703 -0.000275172 37 1 -0.000015944 0.000040662 0.000045026 38 1 -0.000419343 -0.000098545 -0.000301719 39 1 -0.000025000 0.000257914 0.000098268 40 1 -0.000027436 -0.000078006 -0.000060181 41 1 -0.000011997 0.000077324 0.000015884 42 1 0.000127929 0.000185660 0.000129481 43 1 0.000083389 -0.000051596 -0.000081317 44 1 0.000032061 0.000014789 0.000018925 45 1 -0.000076578 0.000138842 0.000050992 46 1 0.000020137 -0.000175070 -0.000042937 47 1 0.000036284 0.000043815 0.000002286 48 1 0.000003800 -0.000052441 -0.000039433 ------------------------------------------------------------------- Cartesian Forces: Max 0.037865120 RMS 0.005041137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043032456 RMS 0.002677622 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 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)= 0.00318492 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33116 -0.00010 0.00000 -0.00012 -0.00012 3.33104 R2 3.25340 0.00005 0.00000 0.00005 0.00005 3.25345 R3 2.57984 -0.00003 0.00000 -0.00004 -0.00004 2.57980 R4 2.56435 0.00001 0.00000 0.00001 0.00001 2.56436 R5 2.67645 0.00027 0.00000 0.00031 0.00031 2.67676 R6 1.84221 -0.00001 0.00000 -0.00001 -0.00001 1.84220 R7 2.57199 -0.00000 0.00000 -0.00001 -0.00001 2.57199 R8 2.76029 -0.00001 0.00000 -0.00001 -0.00001 2.76028 R9 2.54209 -0.00000 0.00000 -0.00000 -0.00000 2.54209 R10 2.45163 0.00006 0.00000 0.00007 0.00007 2.45170 R11 2.61389 0.00002 0.00000 0.00002 0.00002 2.61391 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50629 0.00000 0.00000 0.00000 0.00000 2.50630 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.15287 0.04303 0.00000 0.05000 0.05000 2.20287 R16 2.97731 -0.00031 0.00000 -0.00036 -0.00036 2.97695 R17 2.93588 -0.00003 0.00000 -0.00003 -0.00003 2.93585 R18 2.92074 -0.00012 0.00000 -0.00014 -0.00014 2.92061 R19 2.90837 0.00003 0.00000 0.00003 0.00003 2.90840 R20 2.85645 0.00010 0.00000 0.00012 0.00012 2.85656 R21 2.06118 0.00005 0.00000 0.00006 0.00006 2.06123 R22 2.06072 -0.00001 0.00000 -0.00001 -0.00001 2.06071 R23 2.05473 0.00002 0.00000 0.00002 0.00002 2.05475 R24 2.63721 0.00001 0.00000 0.00001 0.00001 2.63722 R25 2.64434 -0.00002 0.00000 -0.00002 -0.00002 2.64431 R26 2.05810 0.00001 0.00000 0.00001 0.00001 2.05810 R27 2.06210 0.00002 0.00000 0.00002 0.00002 2.06212 R28 2.06398 -0.00003 0.00000 -0.00003 -0.00003 2.06395 R29 2.61773 -0.00001 0.00000 -0.00001 -0.00001 2.61772 R30 2.63234 0.00001 0.00000 0.00001 0.00001 2.63235 R31 2.04328 -0.00001 0.00000 -0.00001 -0.00001 2.04327 R32 2.59420 -0.00001 0.00000 -0.00001 -0.00001 2.59419 R33 2.78543 0.00014 0.00000 0.00016 0.00016 2.78559 R34 2.61637 0.00001 0.00000 0.00001 0.00001 2.61638 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61493 -0.00000 0.00000 -0.00001 -0.00001 2.61493 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03891 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03731 -0.00001 0.00000 -0.00001 -0.00001 2.03730 R40 2.65658 -0.00016 0.00000 -0.00019 -0.00019 2.65640 R41 2.65465 -0.00015 0.00000 -0.00018 -0.00018 2.65447 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61811 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04576 0.00001 0.00000 0.00002 0.00002 2.04578 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65459 -0.00041 0.00000 -0.00048 -0.00048 2.65411 R48 2.04599 0.00003 0.00000 0.00003 0.00003 2.04602 R49 2.65106 -0.00041 0.00000 -0.00047 -0.00047 2.65059 R50 2.04631 0.00002 0.00000 0.00003 0.00003 2.04633 R51 2.69763 0.00106 0.00000 0.00123 0.00123 2.69885 A1 1.55891 0.00001 0.00000 0.00001 0.00001 1.55892 A2 1.88675 0.00003 0.00000 0.00003 0.00003 1.88678 A3 2.10421 0.00012 0.00000 0.00013 0.00013 2.10434 A4 1.90553 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27191 -0.00010 0.00000 -0.00011 -0.00011 2.27180 A6 1.96563 0.00002 0.00000 0.00002 0.00002 1.96565 A7 1.79847 0.00001 0.00000 0.00001 0.00001 1.79848 A8 1.79883 -0.00000 0.00000 -0.00000 -0.00000 1.79883 A9 1.87871 -0.00030 0.00000 -0.00035 -0.00035 1.87836 A10 1.91116 -0.00034 0.00000 -0.00040 -0.00040 1.91077 A11 1.92722 -0.00020 0.00000 -0.00024 -0.00024 1.92698 A12 1.91629 0.00023 0.00000 0.00027 0.00027 1.91656 A13 1.90165 0.00034 0.00000 0.00040 0.00040 1.90205 A14 1.92813 0.00026 0.00000 0.00030 0.00030 1.92843 A15 1.94493 0.00021 0.00000 0.00024 0.00024 1.94517 A16 1.98014 0.00012 0.00000 0.00014 0.00014 1.98029 A17 1.84611 0.00039 0.00000 0.00045 0.00045 1.84656 A18 1.92157 -0.00002 0.00000 -0.00003 -0.00003 1.92154 A19 1.89345 -0.00025 0.00000 -0.00029 -0.00029 1.89316 A20 1.87283 -0.00049 0.00000 -0.00056 -0.00056 1.87226 A21 1.96075 0.00009 0.00000 0.00010 0.00010 1.96085 A22 1.88479 0.00007 0.00000 0.00009 0.00009 1.88488 A23 1.87227 -0.00009 0.00000 -0.00011 -0.00011 1.87216 A24 1.90063 -0.00007 0.00000 -0.00008 -0.00008 1.90055 A25 1.94032 0.00010 0.00000 0.00012 0.00012 1.94044 A26 1.90358 -0.00011 0.00000 -0.00013 -0.00013 1.90345 A27 2.15589 -0.00023 0.00000 -0.00027 -0.00027 2.15562 A28 2.10563 0.00018 0.00000 0.00021 0.00021 2.10584 A29 2.02158 0.00005 0.00000 0.00006 0.00006 2.02165 A30 1.93389 -0.00002 0.00000 -0.00002 -0.00002 1.93387 A31 1.93391 -0.00006 0.00000 -0.00006 -0.00006 1.93385 A32 1.91334 0.00002 0.00000 0.00003 0.00003 1.91337 A33 1.90449 -0.00022 0.00000 -0.00026 -0.00026 1.90424 A34 1.89213 0.00013 0.00000 0.00015 0.00015 1.89228 A35 1.88492 0.00015 0.00000 0.00018 0.00018 1.88510 A36 1.97694 -0.00000 0.00000 -0.00000 -0.00000 1.97694 A37 2.10135 -0.00006 0.00000 -0.00007 -0.00007 2.10128 A38 2.20412 0.00006 0.00000 0.00007 0.00007 2.20419 A39 2.08653 -0.00006 0.00000 -0.00007 -0.00007 2.08646 A40 2.03104 0.00007 0.00000 0.00008 0.00008 2.03113 A41 2.16561 -0.00001 0.00000 -0.00001 -0.00001 2.16560 A42 2.13712 -0.00005 0.00000 -0.00006 -0.00006 2.13706 A43 2.06393 -0.00003 0.00000 -0.00003 -0.00003 2.06389 A44 2.08208 0.00008 0.00000 0.00009 0.00009 2.08218 A45 1.99616 -0.00004 0.00000 -0.00004 -0.00004 1.99612 A46 2.08264 0.00003 0.00000 0.00003 0.00003 2.08267 A47 2.20438 0.00001 0.00000 0.00001 0.00001 2.20440 A48 2.04347 -0.00003 0.00000 -0.00004 -0.00004 2.04343 A49 2.11178 0.00008 0.00000 0.00009 0.00009 2.11187 A50 2.12794 -0.00005 0.00000 -0.00005 -0.00005 2.12788 A51 2.06356 0.00001 0.00000 0.00001 0.00001 2.06357 A52 2.11883 -0.00001 0.00000 -0.00001 -0.00001 2.11881 A53 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A54 1.92587 0.00000 0.00000 0.00001 0.00001 1.92588 A55 2.14629 0.00009 0.00000 0.00010 0.00010 2.14640 A56 2.21101 -0.00009 0.00000 -0.00011 -0.00011 2.21090 A57 1.92708 0.00001 0.00000 0.00001 0.00001 1.92709 A58 2.10040 0.00009 0.00000 0.00011 0.00011 2.10051 A59 2.25560 -0.00010 0.00000 -0.00011 -0.00011 2.25549 A60 2.06580 -0.00002 0.00000 -0.00002 -0.00002 2.06578 A61 2.08236 -0.00001 0.00000 -0.00002 -0.00002 2.08235 A62 2.13501 0.00003 0.00000 0.00004 0.00004 2.13505 A63 2.12159 0.00006 0.00000 0.00006 0.00006 2.12165 A64 2.09414 0.00006 0.00000 0.00008 0.00008 2.09422 A65 2.06744 -0.00012 0.00000 -0.00014 -0.00014 2.06730 A66 1.99597 0.00000 0.00000 0.00000 0.00000 1.99597 A67 2.12741 -0.00001 0.00000 -0.00001 -0.00001 2.12740 A68 2.15979 0.00001 0.00000 0.00001 0.00001 2.15980 A69 2.11260 -0.00002 0.00000 -0.00002 -0.00002 2.11258 A70 2.10214 -0.00004 0.00000 -0.00005 -0.00005 2.10209 A71 2.06843 0.00006 0.00000 0.00007 0.00007 2.06850 A72 2.11216 -0.00001 0.00000 -0.00001 -0.00001 2.11215 A73 2.07884 -0.00001 0.00000 -0.00001 -0.00001 2.07884 A74 2.09217 0.00002 0.00000 0.00002 0.00002 2.09218 A75 2.09265 0.00012 0.00000 0.00014 0.00014 2.09279 A76 2.09660 -0.00003 0.00000 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-0.00010 -0.00010 -1.25312 D65 -2.15628 0.00036 0.00000 0.00042 0.00042 -2.15587 D66 0.94014 0.00027 0.00000 0.00031 0.00031 0.94045 D67 -0.09885 -0.00024 0.00000 -0.00027 -0.00027 -0.09912 D68 2.99757 -0.00032 0.00000 -0.00038 -0.00038 2.99720 D69 0.00817 -0.00001 0.00000 -0.00002 -0.00002 0.00815 D70 -3.13034 -0.00011 0.00000 -0.00013 -0.00013 -3.13047 D71 3.13613 0.00007 0.00000 0.00009 0.00009 3.13622 D72 -0.00238 -0.00002 0.00000 -0.00003 -0.00003 -0.00240 D73 3.13488 -0.00002 0.00000 -0.00002 -0.00002 3.13486 D74 0.00486 -0.00009 0.00000 -0.00010 -0.00010 0.00476 D75 0.00649 -0.00010 0.00000 -0.00012 -0.00012 0.00637 D76 -3.12353 -0.00017 0.00000 -0.00019 -0.00019 -3.12372 D77 -3.13970 -0.00001 0.00000 -0.00001 -0.00001 -3.13971 D78 0.00376 -0.00003 0.00000 -0.00004 -0.00004 0.00372 D79 -0.00110 0.00008 0.00000 0.00010 0.00010 -0.00100 D80 -3.14083 0.00006 0.00000 0.00007 0.00007 -3.14076 D81 -0.00697 0.00016 0.00000 0.00018 0.00018 -0.00679 D82 -3.13805 -0.00006 0.00000 -0.00007 -0.00007 -3.13812 D83 3.12293 0.00022 0.00000 0.00026 0.00026 3.12319 D84 -0.00815 0.00001 0.00000 0.00001 0.00001 -0.00814 D85 -0.01071 0.00050 0.00000 0.00058 0.00058 -0.01013 D86 -3.13682 -0.00007 0.00000 -0.00008 -0.00008 -3.13690 D87 3.13199 0.00046 0.00000 0.00053 0.00053 3.13252 D88 0.00588 -0.00011 0.00000 -0.00013 -0.00013 0.00575 D89 -3.09790 -0.00011 0.00000 -0.00013 -0.00013 -3.09803 D90 0.03718 0.00006 0.00000 0.00007 0.00007 0.03725 D91 0.04254 -0.00007 0.00000 -0.00008 -0.00008 0.04246 D92 -3.10556 0.00010 0.00000 0.00012 0.00012 -3.10544 D93 3.13717 0.00014 0.00000 0.00016 0.00016 3.13733 D94 0.00072 -0.00002 0.00000 -0.00003 -0.00003 0.00069 D95 -0.00631 0.00016 0.00000 0.00019 0.00019 -0.00612 D96 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D97 -3.13324 -0.00025 0.00000 -0.00030 -0.00030 -3.13354 D98 0.00316 -0.00009 0.00000 -0.00011 -0.00011 0.00305 D99 -0.00205 -0.00004 0.00000 -0.00005 -0.00005 -0.00210 D100 3.13435 0.00012 0.00000 0.00014 0.00014 3.13449 D101 3.14000 0.00007 0.00000 0.00009 0.00009 3.14008 D102 0.00378 0.00001 0.00000 0.00001 0.00001 0.00379 D103 0.00482 -0.00010 0.00000 -0.00011 -0.00011 0.00470 D104 -3.13140 -0.00016 0.00000 -0.00019 -0.00019 -3.13159 D105 -3.14058 -0.00005 0.00000 -0.00005 -0.00005 -3.14063 D106 0.00732 -0.00019 0.00000 -0.00022 -0.00022 0.00710 D107 -0.00529 0.00012 0.00000 0.00014 0.00014 -0.00515 D108 -3.14058 -0.00002 0.00000 -0.00002 -0.00002 -3.14060 D109 -0.00218 0.00005 0.00000 0.00006 0.00006 -0.00212 D110 -3.13969 -0.00003 0.00000 -0.00004 -0.00004 -3.13972 D111 3.13414 0.00011 0.00000 0.00013 0.00013 3.13427 D112 -0.00337 0.00003 0.00000 0.00003 0.00003 -0.00333 D113 0.00312 -0.00010 0.00000 -0.00012 -0.00012 0.00300 D114 -3.13813 -0.00007 0.00000 -0.00009 -0.00009 -3.13821 D115 3.13836 0.00004 0.00000 0.00005 0.00005 3.13841 D116 -0.00289 0.00007 0.00000 0.00008 0.00008 -0.00281 D117 -0.00011 -0.00003 0.00000 -0.00003 -0.00003 -0.00014 D118 -3.14073 -0.00008 0.00000 -0.00010 -0.00010 -3.14083 D119 3.13741 0.00006 0.00000 0.00007 0.00007 3.13747 D120 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D121 -0.00036 0.00005 0.00000 0.00006 0.00006 -0.00030 D122 3.14026 0.00011 0.00000 0.00013 0.00013 3.14039 D123 3.14089 0.00002 0.00000 0.00003 0.00003 3.14092 D124 -0.00168 0.00008 0.00000 0.00010 0.00010 -0.00158 Item Value Threshold Converged? Maximum Force 0.043032 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.044166 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-3.259978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747506 -1.707579 2.555856 2 9 0 -3.593099 -1.141266 1.743837 3 9 0 -7.052037 -1.234533 -1.424370 4 8 0 -0.921262 0.304367 -1.308551 5 7 0 -2.156964 2.079209 0.711414 6 7 0 1.554298 -1.006338 0.220330 7 7 0 -1.856951 2.795369 -0.406410 8 7 0 -3.393462 3.886475 0.829896 9 7 0 8.716149 0.923193 -1.618942 10 6 0 -1.589608 -0.197441 -0.164908 11 6 0 -0.893518 -1.551912 0.238262 12 6 0 -1.465196 0.825079 0.998108 13 6 0 -3.075999 -0.472528 -0.486767 14 6 0 -0.814755 -2.521124 -0.954688 15 6 0 0.477215 -1.366005 0.847811 16 6 0 -3.997274 -0.927804 0.457458 17 6 0 -3.571806 -0.286539 -1.782009 18 6 0 2.663706 -0.969438 1.045648 19 6 0 -5.328656 -1.190191 0.179157 20 6 0 -4.902168 -0.530557 -2.115148 21 6 0 -3.069931 2.751631 1.435258 22 6 0 2.413772 -1.328087 2.346972 23 6 0 -5.753763 -0.980834 -1.121756 24 6 0 3.966801 -0.567254 0.486118 25 6 0 -2.630657 3.863467 -0.293554 26 6 0 5.134111 -0.563091 1.269302 27 6 0 4.063864 -0.183286 -0.861582 28 6 0 6.353830 -0.184701 0.731764 29 6 0 5.279514 0.197997 -1.410473 30 6 0 6.435811 0.199993 -0.616530 31 6 0 7.691360 0.589777 -1.174510 32 1 0 -1.530653 -1.996964 1.003597 33 1 0 -0.410484 1.051079 1.158270 34 1 0 -1.886688 0.426969 1.917965 35 1 0 -0.181246 -2.114866 -1.741939 36 1 0 -1.808340 -2.716918 -1.361176 37 1 0 -0.390505 -3.472684 -0.626906 38 1 0 -1.089180 1.263203 -1.361171 39 1 0 -2.887356 0.049284 -2.548729 40 1 0 -6.000449 -1.541385 0.950861 41 1 0 -5.266940 -0.384008 -3.123486 42 1 0 -3.464398 2.384698 2.370069 43 1 0 3.093024 -1.379193 3.182611 44 1 0 -2.638212 4.643448 -1.039484 45 1 0 5.097999 -0.861985 2.309175 46 1 0 3.172338 -0.181699 -1.473651 47 1 0 7.243966 -0.188651 1.348121 48 1 0 5.337899 0.494440 -2.450342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452071 0.000000 3 F 8.769198 4.691533 0.000000 4 O 4.665442 4.306465 6.322027 0.000000 5 N 5.116412 3.674213 6.285236 2.959271 0.000000 6 N 2.568527 5.369821 8.765051 3.191211 4.851313 7 N 5.986213 4.809872 6.653215 2.809709 1.361038 8 N 7.170773 5.114031 6.685178 4.849354 2.192983 9 N 9.372789 12.926247 15.916322 9.662245 11.179960 10 C 3.891680 2.923712 5.700871 1.416480 2.504590 11 C 2.844017 3.118193 6.386895 2.416438 3.873656 12 C 3.706344 2.991754 6.428311 2.426455 1.460678 13 C 5.040049 2.385413 4.155553 2.433473 2.965068 14 C 3.927649 4.111599 6.385891 2.849555 5.073508 15 C 1.762710 4.173826 7.865731 3.065253 4.339009 16 C 5.246357 1.365172 3.600963 3.754848 3.534595 17 C 6.284336 3.628030 3.624721 2.756577 3.716947 18 C 2.549001 6.297984 10.028306 4.474017 5.713565 19 C 6.544932 2.337258 2.354422 4.885909 4.586056 20 C 7.424451 4.120484 2.365310 4.146723 4.726148 21 C 5.976045 3.939996 6.318555 4.258447 1.345217 22 C 1.721654 6.039965 10.189863 5.210586 5.930965 23 C 7.504631 3.592469 1.357001 5.003969 5.065703 24 C 3.993497 7.685274 11.203124 5.279556 6.674954 25 C 7.111095 5.488589 6.842291 4.076695 2.101886 26 C 4.712471 8.759205 12.498356 6.638174 7.775138 27 C 5.000058 8.144631 11.179673 5.028823 6.803815 28 C 6.089117 10.043939 13.618676 7.571594 8.806777 29 C 6.316810 9.511392 12.414487 6.202526 7.958805 30 C 6.786728 10.389867 13.587954 7.390285 8.895542 31 C 8.210395 11.783559 14.857936 8.618392 10.137288 32 H 2.771869 2.352416 6.079638 3.318661 4.134347 33 H 3.302178 3.908747 7.483600 2.627485 2.075313 34 H 3.449953 2.324117 6.372803 3.370087 2.063665 35 H 4.415824 4.973859 6.934233 2.566736 5.245251 36 H 4.784793 3.912691 5.449570 3.149260 5.236411 37 H 3.813219 4.616551 7.072572 3.874591 5.977876 38 H 5.248053 4.657484 6.465163 0.974850 2.470149 39 H 6.508116 4.510167 4.500770 2.338511 3.909297 40 H 6.938193 2.565977 2.615668 5.857464 5.285680 41 H 8.377369 5.202501 2.607098 4.759492 5.517775 42 H 5.875490 3.583455 6.353562 4.932298 2.133974 43 H 2.449921 6.843312 11.143045 6.254551 6.754978 44 H 8.045191 6.490116 7.360750 4.674178 3.142064 45 H 4.438769 8.713942 12.716191 7.118976 7.989866 46 H 4.944194 7.552757 10.278556 4.125661 6.187704 47 H 6.780100 10.886048 14.599872 8.600693 9.691546 48 H 7.140211 10.001470 12.551990 6.365289 8.287410 6 7 8 9 10 6 N 0.000000 7 N 5.146105 0.000000 8 N 6.985093 2.253849 0.000000 9 N 7.641866 10.805818 12.705138 0.000000 10 C 3.269078 3.014417 4.574046 10.467982 0.000000 11 C 2.507943 4.499184 6.014632 10.095595 1.575334 12 C 3.616127 2.451160 3.621968 10.512772 1.553587 13 C 4.714297 3.488795 4.564569 11.928311 1.545518 14 C 3.047566 5.445354 7.133849 10.155918 2.573646 15 C 1.297383 4.933400 6.524646 8.899738 2.581259 16 C 5.557190 4.380556 4.866269 13.014175 2.591839 17 C 5.550173 3.785651 4.926246 12.348436 2.559700 18 C 1.383219 6.059586 7.766320 6.878529 4.489109 19 C 6.885533 5.317924 5.471835 14.316288 3.883866 20 C 6.882353 4.822335 5.519026 13.704677 3.858427 21 C 6.081273 2.205669 1.326275 12.311905 3.667276 22 C 2.316208 6.543934 7.950921 7.779247 4.859522 23 C 7.430317 5.473261 5.750710 14.603112 4.343899 24 C 2.466497 6.783798 8.609724 5.404537 5.606627 25 C 6.441501 1.323704 1.358139 11.796265 4.194200 26 C 3.756577 7.934873 9.628667 4.835492 6.884697 27 C 2.854096 6.643463 8.662318 4.841657 5.696252 28 C 4.896137 8.808699 10.563797 3.511950 7.993897 29 C 4.241129 7.660523 9.687345 3.518497 6.992327 30 C 5.097522 8.691951 10.597023 2.593798 8.047935 31 C 6.492818 9.829794 11.737084 1.165709 9.368851 32 H 3.333432 5.006101 6.173741 10.972783 2.146430 33 H 2.995508 2.753731 4.128614 9.540686 2.167934 34 H 4.095940 3.318572 3.927142 11.188213 2.194654 35 H 2.844547 5.357427 7.276589 9.402583 2.854299 36 H 4.090792 5.594573 7.135699 11.139197 2.797617 37 H 3.253142 6.441085 8.080671 10.160660 3.518310 38 H 3.826218 1.961778 4.122141 9.814608 1.953191 39 H 5.339506 3.632113 5.137634 11.673455 2.725368 40 H 7.608821 6.149651 6.022680 15.141212 4.744117 41 H 7.622184 5.396199 6.113605 14.124418 4.723427 42 H 6.427116 3.234405 2.152324 12.900152 4.075340 43 H 3.358840 7.403397 8.679691 7.744380 5.876177 44 H 7.147333 2.103937 2.153601 11.962341 5.029778 45 H 4.116057 8.313962 9.840785 5.630983 7.161479 46 H 2.483477 5.941017 8.060156 5.654709 4.938541 47 H 5.857716 9.737013 11.403073 3.493849 8.962218 48 H 4.868312 7.825458 9.924844 3.505371 7.327500 11 12 13 14 15 11 C 0.000000 12 C 2.560130 0.000000 13 C 2.540465 2.546237 0.000000 14 C 1.539060 3.928557 3.086895 0.000000 15 C 1.511628 2.931962 3.899324 2.500497 0.000000 16 C 3.173462 3.126710 1.395559 3.829002 4.512809 17 C 3.585512 3.660949 1.399310 3.644059 4.947300 18 C 3.693912 4.502264 5.961495 4.302181 2.230952 19 C 4.450257 4.433770 2.456208 4.840691 5.846892 20 C 4.759305 4.831447 2.447424 4.692118 6.197972 21 C 4.968909 2.545167 3.753587 6.212858 5.466467 22 C 3.928730 4.637020 6.236958 4.769453 2.449321 23 C 5.079150 5.113409 2.798572 5.176312 6.546193 24 C 4.965247 5.630925 7.110310 5.362537 3.598060 25 C 5.711988 3.501213 4.363086 6.670653 6.189424 26 C 6.194605 6.749179 8.396303 6.645979 4.744367 27 C 5.259128 5.919945 7.155543 5.410645 4.145467 28 C 7.391676 7.888458 9.512589 7.726034 5.995295 29 C 6.624714 7.189271 8.433116 6.688907 5.532453 30 C 7.584121 8.088492 9.536438 7.751744 6.332575 31 C 8.960071 9.413722 10.841471 9.059802 7.743304 32 H 1.090757 2.822807 2.633094 2.149915 2.110429 33 H 2.802731 1.090480 3.483174 4.169972 2.593587 34 H 2.779165 1.087329 2.829539 4.253519 3.154049 35 H 2.178404 4.218964 3.557010 1.089102 2.775098 36 H 2.179986 4.269626 2.721917 1.091228 3.453744 37 H 2.165850 4.718728 4.028952 1.092197 2.714005 38 H 3.243662 2.428897 2.779352 3.815976 3.774378 39 H 3.782399 3.899288 2.135314 3.666558 4.985967 40 H 5.156419 5.115750 3.429524 5.610921 6.480857 41 H 5.638454 5.736085 3.429336 5.393784 7.052009 42 H 5.162454 2.882967 4.059077 6.491665 5.649899 43 H 4.958986 5.514367 7.234861 5.804479 3.506269 44 H 6.561942 4.484161 5.164337 7.393463 7.027183 45 H 6.376751 6.902218 8.647729 6.954581 4.872501 46 H 4.619450 5.350694 6.332475 4.651789 3.749061 47 H 8.325197 8.774945 10.485661 8.699790 6.886610 48 H 7.088491 7.634346 8.693925 7.013256 6.161600 16 17 18 19 20 16 C 0.000000 17 C 2.368007 0.000000 18 C 6.687029 6.880669 0.000000 19 C 1.385235 2.783753 8.042226 0.000000 20 C 2.755892 1.392978 8.211315 2.425045 0.000000 21 C 3.918456 4.453444 6.846367 4.713554 5.170612 22 C 6.695671 7.345778 1.372785 8.041370 8.606367 23 C 2.362622 2.383048 8.692040 1.384529 1.383760 24 C 7.972284 7.877423 1.474070 9.321362 9.242648 25 C 5.038645 4.508193 7.292511 5.748227 5.271187 26 C 9.174656 9.229300 2.513572 10.538082 10.591622 27 C 8.202202 7.691638 2.493191 9.503495 9.059898 28 C 10.381369 10.239516 3.785678 11.738692 11.615594 29 C 9.529712 8.872356 3.773312 10.816066 10.232009 30 C 10.548680 10.086994 4.284761 11.873012 11.459901 31 C 11.899182 11.313527 5.712929 13.210659 12.678205 32 H 2.743281 3.853760 4.318590 3.969309 4.821207 33 H 4.155981 4.519781 3.680464 5.492757 5.778587 34 H 2.902251 4.127775 4.839109 4.181603 5.126009 35 H 4.561637 3.852309 4.144441 5.571487 4.993638 36 H 3.361516 3.032104 5.370817 4.134748 3.862696 37 H 4.545442 4.648275 4.288576 5.499532 5.588030 38 H 4.070004 2.956727 4.986142 5.134677 4.280763 39 H 3.350191 1.081254 6.691161 3.864921 2.140952 40 H 2.152357 3.865427 8.683530 1.081744 3.410045 41 H 3.838088 2.163917 8.978838 3.400175 1.082257 42 H 3.861957 4.938299 7.110414 4.588615 5.539230 43 H 7.609372 8.382202 2.217843 8.943218 9.628579 44 H 5.926781 5.072249 7.997663 6.538725 5.749163 45 H 9.282089 9.603877 2.744782 10.647058 10.940193 46 H 7.462520 6.752004 2.688142 8.718701 8.107458 47 H 11.300668 11.260028 4.656168 12.666506 12.634860 48 H 9.880462 8.968804 4.638555 11.114299 10.296696 21 22 23 24 25 21 C 0.000000 22 C 6.895384 0.000000 23 C 5.260473 8.880388 0.000000 24 C 7.837822 2.540382 9.861322 0.000000 25 C 2.101888 7.705250 5.822969 7.985338 0.000000 26 C 8.849928 3.024373 11.155155 1.405706 9.073509 27 C 8.048617 3.785259 9.853404 1.404687 7.843180 28 C 9.895667 4.409114 12.274494 2.429938 9.907571 29 C 9.183271 4.965863 11.099830 2.430202 8.789425 30 C 10.053846 5.224381 12.257052 2.810785 9.783976 31 C 11.282282 6.628119 13.536651 4.238956 10.864491 32 H 5.010475 4.220254 4.835732 5.703845 6.102234 33 H 3.168794 3.879416 6.154497 4.715019 3.866069 34 H 2.652757 4.664572 5.116257 6.107536 4.153773 35 H 6.490136 4.906356 5.720454 4.956373 6.621019 36 H 6.270301 5.788388 4.317137 6.433180 6.716955 37 H 7.083357 4.615975 5.934537 5.354107 7.677794 38 H 3.736149 5.721519 5.181830 5.685595 3.205828 39 H 4.817485 7.346224 3.363583 7.521295 4.438434 40 H 5.220399 8.531925 2.161207 10.025517 6.489723 41 H 5.953253 9.476842 2.144789 9.915885 5.744523 42 H 1.078942 6.952567 5.362914 8.214987 3.158602 43 H 7.622267 1.078095 9.846416 2.948526 8.504689 44 H 3.144790 8.523489 6.430084 8.550150 1.079277 45 H 8.974243 2.724656 11.381835 2.165644 9.425297 46 H 7.485459 4.060392 8.968709 2.149539 7.171524 47 H 10.725172 5.062290 13.254011 3.409722 10.799210 48 H 9.533331 5.906466 11.267943 3.410264 8.916275 26 27 28 29 30 26 C 0.000000 27 C 2.414611 0.000000 28 C 1.385583 2.789749 0.000000 29 C 2.789550 1.387251 2.426889 0.000000 30 C 2.415177 2.415178 1.404495 1.402630 0.000000 31 C 3.720328 3.722133 2.454115 2.454825 1.428172 32 H 6.822439 6.169841 8.094645 7.551422 8.421162 33 H 5.775847 5.061940 6.889485 6.300974 7.123623 34 H 7.119874 6.596011 8.347896 7.904770 8.702826 35 H 6.303063 4.746260 7.249274 5.939622 7.100040 36 H 7.730202 6.414956 8.798497 7.663996 8.776610 37 H 6.525545 5.542258 7.625148 6.799779 7.751597 38 H 6.998864 5.375479 7.866079 6.457350 7.636124 39 H 8.904848 7.156816 9.808971 8.247152 9.522476 40 H 11.181990 10.315996 12.430480 11.654996 12.655026 41 H 11.292056 9.603145 12.245202 10.700506 11.982498 42 H 9.156173 8.585618 10.280246 9.773954 10.569146 43 H 2.914243 4.327611 4.250450 5.325851 5.301087 44 H 9.635744 8.261164 10.358821 9.087908 10.112422 45 H 1.082579 3.403493 2.126982 3.871988 3.387815 46 H 3.393790 1.081411 3.871144 2.142044 3.395674 47 H 2.144272 3.872449 1.082706 3.408578 2.159632 48 H 3.872422 2.146308 3.408687 1.082874 2.157540 31 32 33 34 35 31 C 0.000000 32 H 9.822469 0.000000 33 H 8.443609 3.251041 0.000000 34 H 10.066226 2.615011 1.773649 0.000000 35 H 8.343560 3.061497 4.299647 4.771200 0.000000 36 H 10.060485 2.487487 4.743354 4.543448 1.776199 37 H 9.062009 2.477141 4.863300 4.891035 1.769395 38 H 8.808304 4.051631 2.617863 3.476786 3.518618 39 H 10.681284 4.318194 4.569500 4.592966 3.557736 40 H 14.018726 4.493263 6.165355 4.661838 6.437637 41 H 13.140178 5.796057 6.631596 6.123725 5.546965 42 H 11.842159 4.980520 3.545898 2.554657 6.923422 43 H 6.633705 5.148605 4.720037 5.446015 5.959299 44 H 11.097321 7.035336 4.764243 5.204805 7.225298 45 H 4.579214 6.850674 5.943718 7.113389 6.771386 46 H 4.594150 5.616945 4.613390 6.121053 3.880160 47 H 2.677645 8.965636 7.756518 9.169109 8.269979 48 H 2.678734 8.081695 6.809980 8.442826 6.145834 36 37 38 39 40 36 H 0.000000 37 H 1.766519 0.000000 38 H 4.044571 4.843131 0.000000 39 H 3.197880 4.725667 2.473324 0.000000 40 H 4.929622 6.139278 6.109973 4.946586 0.000000 41 H 4.528810 6.289073 4.824182 2.486062 4.298589 42 H 6.533850 7.262204 4.563065 5.475556 4.884654 43 H 6.816075 5.570467 6.717071 8.405579 9.364735 44 H 7.413984 8.431727 3.732163 4.842131 7.315619 45 H 8.038020 6.749815 7.501270 9.391248 11.201882 46 H 5.589914 4.923557 4.501214 6.158656 9.584729 47 H 9.781445 8.542292 8.881974 10.857520 13.319243 48 H 7.909983 7.202611 6.563889 8.237880 12.011282 41 42 43 44 45 41 H 0.000000 42 H 6.410463 0.000000 43 H 10.518852 7.604399 0.000000 44 H 6.043888 4.172480 9.324450 0.000000 45 H 11.712140 9.157473 2.247292 10.068380 0.000000 46 H 8.601412 8.087450 4.808437 7.565253 4.298923 47 H 13.287445 11.060541 4.691808 11.256433 2.445849 48 H 10.662429 10.212241 6.346663 9.100722 4.954841 46 47 48 46 H 0.000000 47 H 4.953847 0.000000 48 H 2.469968 4.304419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2674825 0.0616144 0.0587397 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 3071.3341370172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.17D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000411 0.000097 -0.000235 Rot= 1.000000 -0.000029 -0.000014 -0.000007 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1636 716. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1646 1442. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82450173 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000190156 -0.000881314 -0.000296313 2 9 0.000029009 0.000055962 -0.000030058 3 9 -0.000061811 0.000241481 0.000058740 4 8 0.000672394 0.000275538 0.000226778 5 7 0.001206043 0.000794671 0.000625145 6 7 0.000076773 -0.000310407 -0.000080431 7 7 -0.000282489 -0.000132482 -0.000154098 8 7 -0.000457373 -0.000276927 -0.000260844 9 7 -0.016923127 -0.006113553 0.006973414 10 6 -0.001728926 -0.001522680 0.002327111 11 6 -0.000357579 0.002265580 -0.002142349 12 6 -0.000006612 0.000276886 -0.001102395 13 6 0.000236461 0.000207193 -0.000939929 14 6 0.000341956 -0.001042363 0.000775207 15 6 -0.000136965 -0.000093587 0.000706358 16 6 0.000017297 -0.000073649 0.000079132 17 6 -0.000075401 0.000158149 -0.000016270 18 6 0.000031072 -0.000040423 -0.000045564 19 6 -0.000019860 0.000244516 0.000124275 20 6 0.000083907 -0.000490362 -0.000069230 21 6 -0.000510212 -0.000516691 -0.000341360 22 6 -0.000317703 0.001052569 0.000371448 23 6 0.000073358 -0.000191988 -0.000057306 24 6 0.000105656 -0.000881025 -0.000185490 25 6 0.000385940 0.000258009 0.000271143 26 6 0.000123910 0.000106877 0.000017187 27 6 -0.000062200 0.000720870 0.000123867 28 6 -0.000049802 -0.000285719 0.000202797 29 6 -0.000189042 -0.000088246 -0.000214895 30 6 0.000580764 -0.000355458 -0.000437211 31 6 0.016434843 0.006591750 -0.006499111 32 1 0.000851117 -0.000697263 0.000366268 33 1 0.000049275 -0.000258953 -0.000003111 34 1 0.000194008 0.000242045 0.000218018 35 1 -0.000279419 0.000147129 -0.000161548 36 1 0.000029168 0.000325880 -0.000258586 37 1 -0.000018757 0.000036956 0.000042173 38 1 -0.000416191 -0.000093804 -0.000297927 39 1 -0.000029946 0.000249845 0.000090042 40 1 -0.000023256 -0.000076164 -0.000055877 41 1 -0.000012177 0.000074909 0.000015907 42 1 0.000131839 0.000174233 0.000126961 43 1 0.000077630 -0.000059274 -0.000067722 44 1 0.000032006 0.000014738 0.000019031 45 1 -0.000037020 0.000146159 0.000032028 46 1 0.000043345 -0.000162178 -0.000058904 47 1 0.000000970 0.000041555 -0.000011517 48 1 -0.000003030 -0.000058991 -0.000004987 ------------------------------------------------------------------- Cartesian Forces: Max 0.016923127 RMS 0.002305334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019285072 RMS 0.001211329 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -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)= 0.00332399 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000722 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 3.33104 -0.00004 0.00000 -0.00011 -0.00011 3.33093 R2 3.25345 -0.00004 0.00000 -0.00011 -0.00011 3.25334 R3 2.57980 -0.00003 0.00000 -0.00007 -0.00007 2.57973 R4 2.56436 0.00000 0.00000 0.00000 0.00000 2.56436 R5 2.67676 0.00024 0.00000 0.00063 0.00063 2.67739 R6 1.84220 -0.00001 0.00000 -0.00001 -0.00001 1.84218 R7 2.57199 -0.00000 0.00000 -0.00001 -0.00001 2.57198 R8 2.76028 -0.00002 0.00000 -0.00004 -0.00004 2.76024 R9 2.54209 0.00000 0.00000 0.00000 0.00000 2.54209 R10 2.45170 -0.00001 0.00000 -0.00003 -0.00003 2.45167 R11 2.61391 -0.00001 0.00000 -0.00004 -0.00004 2.61387 R12 2.50144 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R13 2.50630 -0.00000 0.00000 -0.00000 -0.00000 2.50630 R14 2.56651 0.00000 0.00000 0.00000 0.00000 2.56651 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97695 -0.00029 0.00000 -0.00076 -0.00076 2.97619 R17 2.93585 -0.00002 0.00000 -0.00006 -0.00006 2.93579 R18 2.92061 -0.00011 0.00000 -0.00030 -0.00030 2.92031 R19 2.90840 0.00003 0.00000 0.00007 0.00007 2.90847 R20 2.85656 0.00008 0.00000 0.00022 0.00022 2.85678 R21 2.06123 0.00005 0.00000 0.00012 0.00012 2.06135 R22 2.06071 -0.00001 0.00000 -0.00002 -0.00002 2.06069 R23 2.05475 0.00002 0.00000 0.00005 0.00005 2.05480 R24 2.63722 0.00001 0.00000 0.00003 0.00003 2.63725 R25 2.64431 -0.00002 0.00000 -0.00005 -0.00005 2.64426 R26 2.05810 0.00001 0.00000 0.00002 0.00002 2.05812 R27 2.06212 0.00001 0.00000 0.00003 0.00003 2.06215 R28 2.06395 -0.00003 0.00000 -0.00007 -0.00007 2.06389 R29 2.61772 -0.00001 0.00000 -0.00003 -0.00003 2.61768 R30 2.63235 0.00000 0.00000 0.00001 0.00001 2.63236 R31 2.04327 -0.00001 0.00000 -0.00001 -0.00001 2.04326 R32 2.59419 0.00002 0.00000 0.00005 0.00005 2.59424 R33 2.78559 -0.00005 0.00000 -0.00013 -0.00013 2.78545 R34 2.61638 0.00001 0.00000 0.00003 0.00003 2.61641 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61493 -0.00000 0.00000 -0.00001 -0.00001 2.61492 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03730 -0.00000 0.00000 -0.00000 -0.00000 2.03730 R40 2.65640 0.00007 0.00000 0.00019 0.00019 2.65659 R41 2.65447 0.00007 0.00000 0.00018 0.00018 2.65466 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61837 -0.00011 0.00000 -0.00028 -0.00028 2.61810 R44 2.04578 -0.00001 0.00000 -0.00002 -0.00002 2.04576 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65411 0.00018 0.00000 0.00045 0.00045 2.65456 R48 2.04602 -0.00001 0.00000 -0.00002 -0.00002 2.04600 R49 2.65059 0.00019 0.00000 0.00050 0.00050 2.65109 R50 2.04633 -0.00001 0.00000 -0.00003 -0.00003 2.04630 R51 2.69885 -0.00048 0.00000 -0.00125 -0.00125 2.69760 A1 1.55892 0.00002 0.00000 0.00004 0.00004 1.55897 A2 1.88678 0.00003 0.00000 0.00007 0.00007 1.88685 A3 2.10434 0.00010 0.00000 0.00027 0.00027 2.10461 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27180 -0.00009 0.00000 -0.00023 -0.00023 2.27157 A6 1.96565 -0.00003 0.00000 -0.00008 -0.00008 1.96557 A7 1.79848 0.00000 0.00000 0.00001 0.00001 1.79848 A8 1.79883 -0.00000 0.00000 -0.00000 -0.00000 1.79882 A9 1.87836 -0.00029 0.00000 -0.00075 -0.00075 1.87761 A10 1.91077 -0.00032 0.00000 -0.00083 -0.00083 1.90994 A11 1.92698 -0.00018 0.00000 -0.00048 -0.00047 1.92651 A12 1.91656 0.00022 0.00000 0.00058 0.00058 1.91715 A13 1.90205 0.00031 0.00000 0.00081 0.00081 1.90286 A14 1.92843 0.00024 0.00000 0.00063 0.00063 1.92907 A15 1.94517 0.00021 0.00000 0.00054 0.00054 1.94571 A16 1.98029 0.00012 0.00000 0.00030 0.00030 1.98058 A17 1.84656 0.00036 0.00000 0.00094 0.00094 1.84750 A18 1.92154 -0.00002 0.00000 -0.00006 -0.00006 1.92148 A19 1.89316 -0.00024 0.00000 -0.00062 -0.00062 1.89254 A20 1.87226 -0.00046 0.00000 -0.00119 -0.00119 1.87108 A21 1.96085 0.00007 0.00000 0.00019 0.00019 1.96105 A22 1.88488 0.00007 0.00000 0.00019 0.00019 1.88507 A23 1.87216 -0.00008 0.00000 -0.00021 -0.00021 1.87195 A24 1.90055 -0.00006 0.00000 -0.00016 -0.00016 1.90039 A25 1.94044 0.00010 0.00000 0.00025 0.00025 1.94068 A26 1.90345 -0.00010 0.00000 -0.00027 -0.00027 1.90318 A27 2.15562 -0.00022 0.00000 -0.00056 -0.00056 2.15506 A28 2.10584 0.00017 0.00000 0.00043 0.00043 2.10626 A29 2.02165 0.00005 0.00000 0.00014 0.00014 2.02178 A30 1.93387 -0.00002 0.00000 -0.00004 -0.00004 1.93383 A31 1.93385 -0.00006 0.00000 -0.00015 -0.00015 1.93370 A32 1.91337 0.00003 0.00000 0.00007 0.00007 1.91343 A33 1.90424 -0.00021 0.00000 -0.00054 -0.00054 1.90370 A34 1.89228 0.00012 0.00000 0.00031 0.00031 1.89260 A35 1.88510 0.00014 0.00000 0.00037 0.00037 1.88547 A36 1.97694 0.00002 0.00000 0.00004 0.00004 1.97698 A37 2.10128 -0.00006 0.00000 -0.00015 -0.00015 2.10113 A38 2.20419 0.00004 0.00000 0.00010 0.00010 2.20429 A39 2.08646 -0.00006 0.00000 -0.00016 -0.00016 2.08630 A40 2.03113 0.00007 0.00000 0.00018 0.00018 2.03131 A41 2.16560 -0.00001 0.00000 -0.00002 -0.00002 2.16558 A42 2.13706 -0.00005 0.00000 -0.00013 -0.00013 2.13693 A43 2.06389 -0.00002 0.00000 -0.00005 -0.00005 2.06385 A44 2.08218 0.00007 0.00000 0.00018 0.00018 2.08236 A45 1.99612 0.00003 0.00000 0.00007 0.00007 1.99618 A46 2.08267 -0.00001 0.00000 -0.00003 -0.00003 2.08265 A47 2.20440 -0.00002 0.00000 -0.00004 -0.00004 2.20435 A48 2.04343 -0.00003 0.00000 -0.00008 -0.00008 2.04335 A49 2.11187 0.00007 0.00000 0.00019 0.00019 2.11206 A50 2.12788 -0.00004 0.00000 -0.00011 -0.00011 2.12778 A51 2.06357 0.00001 0.00000 0.00003 0.00003 2.06360 A52 2.11881 -0.00001 0.00000 -0.00003 -0.00003 2.11879 A53 2.10075 0.00000 0.00000 0.00000 0.00000 2.10076 A54 1.92588 0.00000 0.00000 0.00000 0.00000 1.92588 A55 2.14640 0.00008 0.00000 0.00020 0.00020 2.14660 A56 2.21090 -0.00008 0.00000 -0.00021 -0.00021 2.21069 A57 1.92709 -0.00003 0.00000 -0.00007 -0.00007 1.92702 A58 2.10051 0.00010 0.00000 0.00025 0.00025 2.10076 A59 2.25549 -0.00006 0.00000 -0.00017 -0.00017 2.25532 A60 2.06578 -0.00002 0.00000 -0.00004 -0.00004 2.06574 A61 2.08235 -0.00001 0.00000 -0.00003 -0.00003 2.08231 A62 2.13505 0.00003 0.00000 0.00008 0.00008 2.13512 A63 2.12165 -0.00001 0.00000 -0.00004 -0.00004 2.12161 A64 2.09422 -0.00004 0.00000 -0.00010 -0.00010 2.09412 A65 2.06730 0.00005 0.00000 0.00014 0.00014 2.06744 A66 1.99597 0.00000 0.00000 0.00000 0.00000 1.99598 A67 2.12740 -0.00001 0.00000 -0.00002 -0.00002 2.12738 A68 2.15980 0.00001 0.00000 0.00002 0.00002 2.15982 A69 2.11258 0.00000 0.00000 0.00000 0.00000 2.11258 A70 2.10209 -0.00001 0.00000 -0.00003 -0.00003 2.10206 A71 2.06850 0.00001 0.00000 0.00003 0.00003 2.06853 A72 2.11215 0.00001 0.00000 0.00003 0.00003 2.11218 A73 2.07884 0.00001 0.00000 0.00003 0.00003 2.07887 A74 2.09218 -0.00002 0.00000 -0.00006 -0.00006 2.09212 A75 2.09279 -0.00004 0.00000 -0.00011 -0.00011 2.09268 A76 2.09656 0.00004 0.00000 0.00011 0.00011 2.09667 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 A78 2.09305 -0.00006 0.00000 -0.00015 -0.00015 2.09289 A79 2.09722 0.00002 0.00000 0.00004 0.00004 2.09726 A80 2.09292 0.00004 0.00000 0.00011 0.00011 2.09303 A81 2.08849 0.00004 0.00000 0.00010 0.00010 2.08859 A82 2.09570 0.00006 0.00000 0.00016 0.00016 2.09586 A83 2.09899 -0.00010 0.00000 -0.00026 -0.00026 2.09873 A84 3.13528 0.00051 0.00000 0.00133 0.00133 3.13660 A85 3.12316 0.00120 0.00000 0.00310 0.00310 3.12626 D1 -0.00032 0.00051 0.00000 0.00131 0.00131 0.00100 D2 3.10156 0.00044 0.00000 0.00113 0.00113 3.10269 D3 0.00581 -0.00053 0.00000 -0.00138 -0.00138 0.00443 D4 3.13410 -0.00005 0.00000 -0.00012 -0.00012 3.13398 D5 -2.76236 -0.00024 0.00000 -0.00063 -0.00063 -2.76299 D6 -0.68000 -0.00032 0.00000 -0.00084 -0.00084 -0.68083 D7 1.44678 -0.00035 0.00000 -0.00090 -0.00090 1.44588 D8 -3.10064 -0.00008 0.00000 -0.00020 -0.00020 -3.10084 D9 -0.01256 0.00018 0.00000 0.00045 0.00045 -0.01210 D10 -0.97899 -0.00004 0.00000 -0.00010 -0.00010 -0.97909 D11 1.11732 -0.00002 0.00000 -0.00005 -0.00005 1.11727 D12 -3.11648 -0.00015 0.00000 -0.00039 -0.00039 -3.11687 D13 2.22875 -0.00036 0.00000 -0.00092 -0.00092 2.22783 D14 -1.95812 -0.00034 0.00000 -0.00088 -0.00088 -1.95900 D15 0.09126 -0.00047 0.00000 -0.00121 -0.00121 0.09005 D16 0.00796 -0.00000 0.00000 -0.00001 -0.00001 0.00796 D17 -3.13902 -0.00002 0.00000 -0.00005 -0.00005 -3.13907 D18 3.08926 0.00029 0.00000 0.00075 0.00075 3.09001 D19 -0.05773 0.00027 0.00000 0.00071 0.00071 -0.05702 D20 -0.00531 -0.00033 0.00000 -0.00086 -0.00086 -0.00618 D21 -3.10440 -0.00026 0.00000 -0.00066 -0.00066 -3.10507 D22 0.01013 -0.00009 0.00000 -0.00024 -0.00024 0.00989 D23 -3.13244 -0.00006 0.00000 -0.00014 -0.00014 -3.13258 D24 0.01346 -0.00030 0.00000 -0.00077 -0.00077 0.01269 D25 -3.13301 -0.00004 0.00000 -0.00009 -0.00009 -3.13310 D26 0.00025 -0.00017 0.00000 -0.00043 -0.00043 -0.00018 D27 -3.13570 -0.00015 0.00000 -0.00039 -0.00039 -3.13609 D28 -0.00894 0.00030 0.00000 0.00077 0.00077 -0.00817 D29 3.13763 0.00003 0.00000 0.00008 0.00008 3.13771 D30 -0.91975 -0.00012 0.00000 -0.00030 -0.00030 -0.92005 D31 1.26118 0.00011 0.00000 0.00028 0.00028 1.26146 D32 -2.97410 -0.00016 0.00000 -0.00040 -0.00040 -2.97451 D33 -2.99841 0.00031 0.00000 0.00081 0.00081 -2.99760 D34 -0.81749 0.00054 0.00000 0.00139 0.00139 -0.81609 D35 1.23042 0.00027 0.00000 0.00071 0.00071 1.23112 D36 1.17020 -0.00032 0.00000 -0.00084 -0.00084 1.16936 D37 -2.93206 -0.00010 0.00000 -0.00026 -0.00026 -2.93231 D38 -0.88415 -0.00036 0.00000 -0.00094 -0.00094 -0.88510 D39 1.13766 -0.00000 0.00000 -0.00001 -0.00001 1.13765 D40 -0.94955 -0.00010 0.00000 -0.00026 -0.00026 -0.94981 D41 -3.04713 0.00001 0.00000 0.00003 0.00003 -3.04710 D42 -3.08687 -0.00041 0.00000 -0.00106 -0.00107 -3.08794 D43 1.10911 -0.00051 0.00000 -0.00132 -0.00132 1.10779 D44 -0.98847 -0.00040 0.00000 -0.00103 -0.00103 -0.98950 D45 -0.98824 0.00028 0.00000 0.00072 0.00072 -0.98752 D46 -3.07545 0.00018 0.00000 0.00047 0.00047 -3.07498 D47 1.11016 0.00029 0.00000 0.00076 0.00076 1.11091 D48 -3.10076 0.00004 0.00000 0.00010 0.00010 -3.10066 D49 0.05498 -0.00005 0.00000 -0.00013 -0.00013 0.05486 D50 1.12286 0.00031 0.00000 0.00080 0.00080 1.12365 D51 -2.00458 0.00022 0.00000 0.00057 0.00057 -2.00401 D52 -0.98445 -0.00032 0.00000 -0.00084 -0.00084 -0.98529 D53 2.17130 -0.00041 0.00000 -0.00107 -0.00107 2.17023 D54 1.12064 -0.00018 0.00000 -0.00047 -0.00047 1.12017 D55 -0.99567 0.00013 0.00000 0.00034 0.00034 -0.99533 D56 -3.07465 -0.00003 0.00000 -0.00007 -0.00007 -3.07472 D57 -1.09273 -0.00047 0.00000 -0.00122 -0.00122 -1.09395 D58 3.07414 -0.00016 0.00000 -0.00041 -0.00041 3.07373 D59 0.99516 -0.00031 0.00000 -0.00082 -0.00082 0.99434 D60 -3.13652 0.00023 0.00000 0.00061 0.00061 -3.13591 D61 1.03035 0.00055 0.00000 0.00142 0.00142 1.03177 D62 -1.04863 0.00039 0.00000 0.00101 0.00101 -1.04762 D63 1.93374 -0.00001 0.00000 -0.00002 -0.00002 1.93372 D64 -1.25312 -0.00009 0.00000 -0.00022 -0.00022 -1.25335 D65 -2.15587 0.00034 0.00000 0.00088 0.00087 -2.15499 D66 0.94045 0.00026 0.00000 0.00067 0.00067 0.94112 D67 -0.09912 -0.00022 0.00000 -0.00058 -0.00058 -0.09971 D68 2.99720 -0.00030 0.00000 -0.00079 -0.00079 2.99641 D69 0.00815 -0.00002 0.00000 -0.00004 -0.00004 0.00811 D70 -3.13047 -0.00011 0.00000 -0.00028 -0.00028 -3.13075 D71 3.13622 0.00007 0.00000 0.00018 0.00018 3.13640 D72 -0.00240 -0.00002 0.00000 -0.00006 -0.00006 -0.00246 D73 3.13486 -0.00002 0.00000 -0.00004 -0.00004 3.13481 D74 0.00476 -0.00008 0.00000 -0.00021 -0.00021 0.00454 D75 0.00637 -0.00010 0.00000 -0.00025 -0.00025 0.00613 D76 -3.12372 -0.00016 0.00000 -0.00042 -0.00042 -3.12414 D77 -3.13971 -0.00001 0.00000 -0.00002 -0.00002 -3.13973 D78 0.00372 -0.00003 0.00000 -0.00008 -0.00008 0.00364 D79 -0.00100 0.00008 0.00000 0.00021 0.00021 -0.00079 D80 -3.14076 0.00006 0.00000 0.00015 0.00015 -3.14061 D81 -0.00679 0.00015 0.00000 0.00039 0.00039 -0.00640 D82 -3.13812 -0.00006 0.00000 -0.00015 -0.00015 -3.13827 D83 3.12319 0.00022 0.00000 0.00056 0.00056 3.12376 D84 -0.00814 0.00001 0.00000 0.00002 0.00002 -0.00812 D85 -0.01013 0.00047 0.00000 0.00123 0.00122 -0.00890 D86 -3.13690 -0.00007 0.00000 -0.00018 -0.00018 -3.13707 D87 3.13252 0.00043 0.00000 0.00113 0.00113 3.13365 D88 0.00575 -0.00011 0.00000 -0.00028 -0.00028 0.00547 D89 -3.09803 -0.00011 0.00000 -0.00029 -0.00029 -3.09833 D90 0.03725 0.00005 0.00000 0.00014 0.00014 0.03739 D91 0.04246 -0.00007 0.00000 -0.00019 -0.00019 0.04227 D92 -3.10544 0.00010 0.00000 0.00025 0.00025 -3.10519 D93 3.13733 0.00013 0.00000 0.00035 0.00035 3.13768 D94 0.00069 -0.00002 0.00000 -0.00006 -0.00006 0.00064 D95 -0.00612 0.00016 0.00000 0.00041 0.00041 -0.00571 D96 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -3.13354 -0.00025 0.00000 -0.00064 -0.00064 -3.13417 D98 0.00305 -0.00009 0.00000 -0.00023 -0.00023 0.00282 D99 -0.00210 -0.00004 0.00000 -0.00010 -0.00010 -0.00219 D100 3.13449 0.00012 0.00000 0.00031 0.00031 3.13480 D101 3.14008 0.00007 0.00000 0.00019 0.00019 3.14027 D102 0.00379 0.00001 0.00000 0.00003 0.00003 0.00382 D103 0.00470 -0.00009 0.00000 -0.00024 -0.00024 0.00446 D104 -3.13159 -0.00015 0.00000 -0.00040 -0.00040 -3.13199 D105 -3.14063 -0.00004 0.00000 -0.00012 -0.00012 -3.14075 D106 0.00710 -0.00018 0.00000 -0.00048 -0.00048 0.00663 D107 -0.00515 0.00012 0.00000 0.00031 0.00031 -0.00484 D108 -3.14060 -0.00002 0.00000 -0.00006 -0.00006 -3.14066 D109 -0.00212 0.00005 0.00000 0.00012 0.00012 -0.00199 D110 -3.13972 -0.00003 0.00000 -0.00008 -0.00008 -3.13981 D111 3.13427 0.00011 0.00000 0.00028 0.00028 3.13455 D112 -0.00333 0.00003 0.00000 0.00007 0.00007 -0.00326 D113 0.00300 -0.00010 0.00000 -0.00025 -0.00025 0.00275 D114 -3.13821 -0.00007 0.00000 -0.00019 -0.00019 -3.13840 D115 3.13841 0.00004 0.00000 0.00011 0.00011 3.13852 D116 -0.00281 0.00007 0.00000 0.00018 0.00018 -0.00263 D117 -0.00014 -0.00002 0.00000 -0.00006 -0.00006 -0.00020 D118 -3.14083 -0.00008 0.00000 -0.00020 -0.00020 -3.14103 D119 3.13747 0.00006 0.00000 0.00015 0.00015 3.13762 D120 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D121 -0.00030 0.00005 0.00000 0.00012 0.00012 -0.00018 D122 3.14039 0.00010 0.00000 0.00026 0.00026 3.14065 D123 3.14092 0.00002 0.00000 0.00006 0.00006 3.14098 D124 -0.00158 0.00008 0.00000 0.00020 0.00020 -0.00138 Item Value Threshold Converged? Maximum Force 0.019285 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.045915 0.001800 NO RMS Displacement 0.003324 0.001200 NO Predicted change in Energy=-8.466616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748429 -1.709579 2.554710 2 9 0 -3.592349 -1.141497 1.743785 3 9 0 -7.052403 -1.232555 -1.423367 4 8 0 -0.921120 0.303482 -1.308503 5 7 0 -2.155308 2.079040 0.710981 6 7 0 1.555001 -1.006644 0.219648 7 7 0 -1.855733 2.794874 -0.407163 8 7 0 -3.392042 3.886165 0.829235 9 7 0 8.691851 0.916133 -1.610490 10 6 0 -1.589548 -0.198443 -0.164545 11 6 0 -0.892914 -1.552490 0.237531 12 6 0 -1.464062 0.824675 0.997788 13 6 0 -3.075811 -0.472840 -0.486834 14 6 0 -0.814320 -2.521825 -0.955377 15 6 0 0.478005 -1.366754 0.846994 16 6 0 -3.996985 -0.927897 0.457615 17 6 0 -3.571775 -0.286350 -1.781916 18 6 0 2.664223 -0.969334 1.045165 19 6 0 -5.328564 -1.189588 0.179683 20 6 0 -4.902286 -0.530014 -2.114742 21 6 0 -3.068165 2.751566 1.434870 22 6 0 2.414208 -1.327830 2.346544 23 6 0 -5.753825 -0.979941 -1.121150 24 6 0 3.967224 -0.566816 0.485844 25 6 0 -2.629139 3.863171 -0.294149 26 6 0 5.134393 -0.561900 1.269413 27 6 0 4.064229 -0.182774 -0.861939 28 6 0 6.353941 -0.183023 0.732206 29 6 0 5.279621 0.198958 -1.410729 30 6 0 6.435937 0.201639 -0.616345 31 6 0 7.690643 0.592082 -1.174068 32 1 0 -1.528696 -1.998798 1.003349 33 1 0 -0.409111 1.049976 1.157311 34 1 0 -1.885175 0.427500 1.918254 35 1 0 -0.181767 -2.115114 -1.743177 36 1 0 -1.808067 -2.717751 -1.361445 37 1 0 -0.389426 -3.473126 -0.627798 38 1 0 -1.089440 1.262221 -1.361463 39 1 0 -2.887374 0.049702 -2.548569 40 1 0 -6.000463 -1.540515 0.951416 41 1 0 -5.267321 -0.382975 -3.122913 42 1 0 -3.462461 2.385044 2.369913 43 1 0 3.093530 -1.378697 3.182141 44 1 0 -2.636838 4.643007 -1.040230 45 1 0 5.098085 -0.860479 2.309358 46 1 0 3.172825 -0.181848 -1.474180 47 1 0 7.243945 -0.186284 1.348738 48 1 0 5.338000 0.495262 -2.450621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452266 0.000000 3 F 8.769586 4.691601 0.000000 4 O 4.665214 4.305798 6.321806 0.000000 5 N 5.117096 3.674729 6.285193 2.958740 0.000000 6 N 2.568499 5.369953 8.765725 3.191058 4.850696 7 N 5.987024 4.810139 6.652686 2.809440 1.361033 8 N 7.171689 5.114089 6.683842 4.848814 2.192987 9 N 9.345652 12.899093 15.891300 9.637207 11.153585 10 C 3.891531 2.922720 5.700597 1.416815 2.504707 11 C 2.843941 3.118440 6.387507 2.415709 3.873733 12 C 3.706962 2.991982 6.428355 2.425986 1.460655 13 C 5.040370 2.385283 4.155424 2.433210 2.965498 14 C 3.927167 4.111962 6.387090 2.849291 5.073752 15 C 1.762654 4.174058 7.866359 3.064867 4.338933 16 C 5.246693 1.365133 3.600902 3.754519 3.535200 17 C 6.284590 3.627985 3.624725 2.756446 3.716986 18 C 2.548912 6.297809 10.028746 4.473756 5.712455 19 C 6.545303 2.337343 2.354408 4.885645 4.586476 20 C 7.424671 4.120447 2.365283 4.146616 4.726284 21 C 5.976809 3.940322 6.317982 4.257818 1.345218 22 C 1.721594 6.039600 10.190095 5.210083 5.929782 23 C 7.504907 3.592482 1.357002 5.003730 5.065905 24 C 3.993338 7.685038 11.203592 5.279489 6.673578 25 C 7.111928 5.488867 6.841552 4.076473 2.101886 26 C 4.712306 8.758823 12.498753 6.638055 7.773426 27 C 4.999915 8.144454 11.180194 5.028873 6.802391 28 C 6.088814 10.043439 13.619034 7.571506 8.804812 29 C 6.316559 9.511028 12.414839 6.202465 7.957043 30 C 6.786464 10.389454 13.588360 7.390246 8.893589 31 C 8.209492 11.782405 14.857619 8.617646 10.134456 32 H 2.770500 2.354118 6.081728 3.318780 4.136047 33 H 3.302692 3.908902 7.483527 2.626718 2.075424 34 H 3.450805 2.325217 6.373575 3.369976 2.063508 35 H 4.416056 4.973822 6.934467 2.566163 5.244873 36 H 4.784177 3.912888 5.450936 3.149179 5.236863 37 H 3.812239 4.617318 7.074487 3.874123 5.978062 38 H 5.248407 4.656714 6.464107 0.974842 2.469473 39 H 6.508271 4.510017 4.500859 2.338444 3.908811 40 H 6.938781 2.566335 2.615534 5.857242 5.286228 41 H 8.377621 5.202464 2.607059 4.759492 5.517688 42 H 5.876367 3.584048 6.353242 4.931740 2.134091 43 H 2.450030 6.842961 11.143250 6.254041 6.753731 44 H 8.046054 6.490318 7.359772 4.674092 3.142059 45 H 4.438544 8.713351 12.716369 7.118606 7.987947 46 H 4.944048 7.552735 10.279195 4.125940 6.186724 47 H 6.779861 10.885484 14.600165 8.600528 9.689395 48 H 7.139945 10.001158 12.552398 6.365359 8.285756 6 7 8 9 10 6 N 0.000000 7 N 5.145633 0.000000 8 N 6.984583 2.253850 0.000000 9 N 7.614533 10.780965 12.680451 0.000000 10 C 3.269401 3.014907 4.573904 10.442232 0.000000 11 C 2.508099 4.499137 6.014542 10.068616 1.574931 12 C 3.615794 2.451322 3.621911 10.485898 1.553555 13 C 4.714710 3.488967 4.564313 11.902510 1.545362 14 C 3.047973 5.445399 7.133850 10.129956 2.573810 15 C 1.297368 4.933396 6.524626 8.872321 2.581267 16 C 5.557642 4.380848 4.866133 12.987844 2.591321 17 C 5.550578 3.785325 4.925473 12.323631 2.559852 18 C 1.383200 6.058756 7.765361 6.851263 4.489124 19 C 6.886112 5.317978 5.471316 14.290236 3.883440 20 C 6.882813 4.822052 5.518194 13.680138 3.858425 21 C 6.080671 2.205663 1.326275 12.285805 3.667013 22 C 2.316265 6.543087 7.949875 7.752567 4.859130 23 C 7.430841 5.473036 5.749870 14.577795 4.343620 24 C 2.466399 6.782717 8.608469 5.377347 5.606818 25 C 6.440971 1.323702 1.358139 11.772111 4.194550 26 C 3.756574 7.933518 9.627000 4.809775 6.884745 27 C 2.853912 6.642226 8.660964 4.814854 5.696648 28 C 4.896008 8.807088 10.561813 3.487434 7.993961 29 C 4.240802 7.658930 9.685591 3.492500 6.992595 30 C 5.097290 8.690249 10.595027 2.566705 8.048142 31 C 6.491877 9.827194 11.734143 1.139251 9.368351 32 H 3.332829 5.007573 6.175367 10.944797 2.146848 33 H 2.994434 2.754081 4.129101 9.513473 2.167783 34 H 4.095954 3.318567 3.926700 11.160837 2.194823 35 H 2.845655 5.356779 7.275886 9.378015 2.854393 36 H 4.091207 5.594816 7.135808 11.113749 2.797720 37 H 3.253075 6.441007 8.080706 10.134144 3.518302 38 H 3.826320 1.961357 4.121434 9.790579 1.953525 39 H 5.339812 3.631235 5.136409 11.649427 2.725711 40 H 7.609569 6.149806 6.022262 15.114979 4.743701 41 H 7.622713 5.395642 6.112421 14.100837 4.723559 42 H 6.426672 3.234453 2.152211 12.873563 4.075008 43 H 3.358848 7.402500 8.678570 7.718599 5.875757 44 H 7.146843 2.103923 2.153611 11.939597 5.030236 45 H 4.116029 8.312442 9.838885 5.606846 7.161210 46 H 2.483284 5.940185 8.059276 5.628836 4.939192 47 H 5.857637 9.735227 11.400831 3.474016 8.962185 48 H 4.867971 7.823921 9.923170 3.482997 7.327912 11 12 13 14 15 11 C 0.000000 12 C 2.560296 0.000000 13 C 2.540746 2.546642 0.000000 14 C 1.539096 3.928878 3.087429 0.000000 15 C 1.511742 2.932017 3.899717 2.500567 0.000000 16 C 3.173926 3.127139 1.395573 3.829688 4.513286 17 C 3.585746 3.661091 1.399285 3.644733 4.947642 18 C 3.693991 4.501494 5.961671 4.302633 2.230865 19 C 4.450846 4.434065 2.456190 4.841655 5.847473 20 C 4.759592 4.831606 2.447318 4.692857 6.198351 21 C 4.968927 2.545014 3.753637 6.213031 5.466395 22 C 3.928800 4.636097 6.236935 4.769875 2.449295 23 C 5.079594 5.113571 2.798440 5.177219 6.546673 24 C 4.965295 5.630026 7.110504 5.363053 3.597913 25 C 5.711966 3.501280 4.363214 6.670755 6.189400 26 C 6.194714 6.748034 8.396415 6.646666 4.744278 27 C 5.259109 5.919082 7.155768 5.411111 4.145270 28 C 7.391689 7.887151 9.512638 7.726700 5.995083 29 C 6.624540 7.188166 8.433158 6.689254 5.532114 30 C 7.584071 8.087248 9.536512 7.752317 6.332312 31 C 8.959311 9.411677 10.840797 9.059726 7.742343 32 H 1.090819 2.824218 2.634911 2.149535 2.109687 33 H 2.802302 1.090471 3.483313 4.169582 2.593041 34 H 2.780247 1.087355 2.830666 4.254763 3.154610 35 H 2.178413 4.218949 3.556819 1.089112 2.775667 36 H 2.179922 4.270024 2.722453 1.091243 3.453769 37 H 2.165903 4.718948 4.029672 1.092162 2.713715 38 H 3.243148 2.428550 2.778684 3.815704 3.774345 39 H 3.782492 3.899109 2.135255 3.667229 4.986179 40 H 5.157211 5.116171 3.429589 5.612033 6.481639 41 H 5.638775 5.736146 3.429242 5.394637 7.052429 42 H 5.162732 2.882894 4.059310 6.492116 5.650004 43 H 4.959100 5.513428 7.234827 5.804919 3.506283 44 H 6.561870 4.484259 5.164381 7.393483 7.027168 45 H 6.376788 6.900850 8.647632 6.955221 4.872367 46 H 4.619400 5.350181 6.332850 4.652093 3.748854 47 H 8.325249 8.773516 10.485647 8.700536 6.886450 48 H 7.088282 7.633353 8.694015 7.013530 6.161243 16 17 18 19 20 16 C 0.000000 17 C 2.368098 0.000000 18 C 6.687198 6.880881 0.000000 19 C 1.385219 2.783886 8.042525 0.000000 20 C 2.755886 1.392984 8.211582 2.425106 0.000000 21 C 3.918697 4.453119 6.845234 4.713555 5.170349 22 C 6.695626 7.345806 1.372812 8.041450 8.606433 23 C 2.362561 2.383070 8.692327 1.384545 1.383755 24 C 7.972440 7.877684 1.473999 9.321655 9.242976 25 C 5.038898 4.507831 7.291539 5.748199 5.270847 26 C 9.174695 9.229512 2.513569 10.538262 10.591905 27 C 8.202414 7.691921 2.493139 9.503853 9.060269 28 C 10.381325 10.239694 3.785532 11.738798 11.615859 29 C 9.529740 8.872459 3.773147 10.816241 10.232218 30 C 10.548702 10.087170 4.284580 11.873191 11.460184 31 C 11.898461 11.312965 5.712085 13.210100 12.677769 32 H 2.745378 3.855432 4.317651 3.971428 4.822959 33 H 4.156248 4.519653 3.679072 5.492943 5.778523 34 H 2.903499 4.128615 4.838435 4.182646 5.126875 35 H 4.561673 3.852017 4.145759 5.571671 4.993387 36 H 3.362130 3.033014 5.371230 4.135729 3.863657 37 H 4.546515 4.649181 4.288653 5.501060 5.589170 38 H 4.069335 2.955815 4.986149 5.133876 4.279875 39 H 3.350237 1.081246 6.691306 3.865051 2.141063 40 H 2.152455 3.865561 8.683997 1.081743 3.410049 41 H 3.838082 2.163905 8.979202 3.400223 1.082256 42 H 3.862406 4.938217 7.109365 4.588839 5.539205 43 H 7.609314 8.382206 2.217780 8.943276 9.628619 44 H 5.926932 5.071762 7.996780 6.538559 5.748650 45 H 9.281907 9.603886 2.744763 10.647011 10.940261 46 H 7.462881 6.752426 2.688106 8.719199 8.107957 47 H 11.300557 11.260142 4.656091 12.666542 12.635061 48 H 9.880545 8.968956 4.638389 11.114532 10.296964 21 22 23 24 25 21 C 0.000000 22 C 6.894130 0.000000 23 C 5.260242 8.880467 0.000000 24 C 7.836389 2.540316 9.861637 0.000000 25 C 2.101884 7.704226 5.822656 7.984057 0.000000 26 C 8.848072 3.024279 11.155395 1.405805 9.071847 27 C 8.047156 3.785246 9.853773 1.404784 7.841762 28 C 9.893514 4.408873 12.274690 2.429900 9.905595 29 C 9.181436 4.965760 11.100027 2.430183 8.787587 30 C 10.051744 5.224202 12.257294 2.810674 9.781934 31 C 11.279267 6.627332 13.536165 4.238184 10.861500 32 H 5.012198 4.219108 4.837693 5.702940 6.103864 33 H 3.169071 3.878063 6.154503 4.713512 3.866436 34 H 2.652245 4.663616 5.117159 6.106638 4.153558 35 H 6.489673 4.907619 5.720435 4.957810 6.620363 36 H 6.270618 5.788668 4.318186 6.433738 6.717278 37 H 7.083575 4.616208 5.936005 5.354179 7.677819 38 H 3.735369 5.721296 5.180881 5.685751 3.205429 39 H 4.816694 7.346190 3.363664 7.521520 4.437526 40 H 5.220542 8.532192 2.161158 10.025947 6.489768 41 H 5.952732 9.477004 2.144787 9.916337 5.743837 42 H 1.078941 6.951347 5.362928 8.213611 3.158562 43 H 7.620925 1.078094 9.846472 2.948307 8.503570 44 H 3.144791 8.522570 6.429596 8.548964 1.079277 45 H 8.972136 2.724517 11.381854 2.165708 9.423434 46 H 7.484480 4.060383 8.969206 2.149643 7.170595 47 H 10.722779 5.062124 13.254141 3.409735 10.796988 48 H 9.531608 5.906354 11.268199 3.410258 8.914509 26 27 28 29 30 26 C 0.000000 27 C 2.414881 0.000000 28 C 1.385437 2.789997 0.000000 29 C 2.789831 1.387108 2.427395 0.000000 30 C 2.415180 2.415179 1.404735 1.402897 0.000000 31 C 3.719770 3.721385 2.453862 2.454298 1.427511 32 H 6.821453 6.169121 8.093611 7.550569 8.420256 33 H 5.774180 5.060417 6.887662 6.299265 7.121813 34 H 7.118584 6.595249 8.346405 7.903712 8.701501 35 H 6.304738 4.747525 7.250929 5.940725 7.101486 36 H 7.730902 6.415565 8.799239 7.664526 8.777336 37 H 6.525888 5.542227 7.625443 6.799653 7.751749 38 H 6.998930 5.375670 7.866136 6.457390 7.636185 39 H 8.905042 7.157062 9.809156 8.247228 9.522641 40 H 11.182299 10.316479 12.430693 11.655290 12.655316 41 H 11.292483 9.603640 12.245638 10.700851 11.982942 42 H 9.154315 8.584266 10.278074 9.772217 10.567085 43 H 2.913899 4.327479 4.249953 5.325641 5.300722 44 H 9.634186 8.259797 10.356940 9.086097 10.110424 45 H 1.082569 3.403714 2.126859 3.872262 3.387874 46 H 3.394037 1.081407 3.871388 2.141876 3.395710 47 H 2.144199 3.872686 1.082695 3.409052 2.159841 48 H 3.872686 2.146191 3.409193 1.082857 2.157834 31 32 33 34 35 31 C 0.000000 32 H 9.820897 0.000000 33 H 8.441032 3.251492 0.000000 34 H 10.064086 2.617451 1.773492 0.000000 35 H 8.344317 3.061234 4.299106 4.772061 0.000000 36 H 10.060596 2.487406 4.743098 4.544774 1.775878 37 H 9.061558 2.476332 4.862660 4.892293 1.769573 38 H 8.807613 4.052102 2.617655 3.476564 3.517949 39 H 10.680724 4.319546 4.569013 4.593435 3.557442 40 H 14.018275 4.495488 6.165732 4.662987 6.438029 41 H 13.139922 5.797778 6.631430 6.124470 5.546786 42 H 11.839183 4.982471 3.546231 2.554174 6.923286 43 H 6.632796 5.147488 4.718780 5.444930 5.960590 44 H 11.094357 7.036886 4.764643 5.204625 7.224522 45 H 4.578815 6.849501 5.941908 7.111805 6.773034 46 H 4.593443 5.616383 4.612202 6.120725 3.881129 47 H 2.677674 8.964582 7.754628 9.167437 8.271730 48 H 2.678412 8.080951 6.808390 8.441914 6.146736 36 37 38 39 40 36 H 0.000000 37 H 1.766741 0.000000 38 H 4.044330 4.842706 0.000000 39 H 3.198901 4.726461 2.472244 0.000000 40 H 4.930658 6.141062 6.109246 4.946718 0.000000 41 H 4.529943 6.290349 4.823284 2.486208 4.298552 42 H 6.534414 7.262781 4.562361 5.475036 4.885039 43 H 6.816369 5.570750 6.716846 8.405509 9.364989 44 H 7.414230 8.431642 3.731936 4.841106 7.315502 45 H 8.038606 6.750229 7.501083 9.391243 11.201974 46 H 5.590420 4.923262 4.501660 6.159053 9.585338 47 H 9.782246 8.542738 8.881928 10.857638 13.319389 48 H 7.910502 7.202374 6.564028 8.238015 12.011619 41 42 43 44 45 41 H 0.000000 42 H 6.410194 0.000000 43 H 10.518982 7.603057 0.000000 44 H 6.042972 4.172425 9.323436 0.000000 45 H 11.712353 9.155328 2.246896 10.066635 0.000000 46 H 8.602025 8.086595 4.808333 7.564372 4.299108 47 H 13.287818 11.058104 4.691392 11.254292 2.445822 48 H 10.662838 10.210629 6.346446 9.098958 4.955098 46 47 48 46 H 0.000000 47 H 4.954079 0.000000 48 H 2.469797 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): 0.2676168 0.0616678 0.0587846 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 3072.2320617996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.13D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000459 -0.000300 0.000151 Rot= 1.000000 -0.000041 0.000005 0.000019 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2802 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1637 717. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82397472 A.U. after 12 cycles NFock= 12 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 0.000082680 -0.000776374 -0.000257287 2 9 0.000023102 0.000045707 -0.000025182 3 9 -0.000060004 0.000221709 0.000052920 4 8 0.000643658 0.000245761 0.000232074 5 7 0.001160090 0.000763419 0.000620396 6 7 0.000079159 -0.000270294 -0.000038856 7 7 -0.000218071 -0.000095245 -0.000112317 8 7 -0.000378546 -0.000227669 -0.000220761 9 7 0.037843967 0.011709620 -0.016808740 10 6 -0.001557633 -0.001301837 0.002008619 11 6 -0.000283541 0.001983761 -0.001900430 12 6 -0.000040963 0.000209133 -0.000987296 13 6 0.000204251 0.000160929 -0.000789723 14 6 0.000289682 -0.000908562 0.000690807 15 6 -0.000182680 -0.000130221 0.000663740 16 6 0.000016248 -0.000065579 0.000064622 17 6 -0.000056132 0.000144178 -0.000000187 18 6 -0.000021926 -0.000051800 0.000059974 19 6 -0.000025441 0.000228249 0.000107815 20 6 0.000082793 -0.000456024 -0.000071353 21 6 -0.000550920 -0.000500703 -0.000359825 22 6 -0.000244087 0.000967953 0.000250552 23 6 0.000064998 -0.000171000 -0.000051672 24 6 0.000307583 -0.000748090 -0.000274592 25 6 0.000299704 0.000203579 0.000214647 26 6 -0.000237324 0.000021491 0.000023792 27 6 -0.000283768 0.000562080 0.000348558 28 6 0.000055110 -0.000013328 -0.000620235 29 6 0.000549145 -0.000059062 0.000263983 30 6 -0.001074501 -0.000797443 0.000307937 31 6 -0.036970142 -0.010894981 0.016637789 32 1 0.000743725 -0.000610289 0.000316861 33 1 0.000047462 -0.000244734 -0.000020436 34 1 0.000187873 0.000221462 0.000201973 35 1 -0.000244904 0.000125178 -0.000144248 36 1 0.000024942 0.000286584 -0.000236215 37 1 -0.000022763 0.000029949 0.000039336 38 1 -0.000407722 -0.000095198 -0.000290302 39 1 -0.000037493 0.000233119 0.000074730 40 1 -0.000015753 -0.000072536 -0.000047275 41 1 -0.000013613 0.000069382 0.000015158 42 1 0.000139720 0.000151256 0.000121079 43 1 0.000062328 -0.000068301 -0.000063764 44 1 0.000031194 0.000015343 0.000019363 45 1 -0.000063232 0.000124532 0.000047659 46 1 0.000016009 -0.000164446 -0.000036547 47 1 0.000028115 0.000040981 0.000009479 48 1 0.000007619 -0.000041639 -0.000036619 ------------------------------------------------------------------- Cartesian Forces: Max 0.037843967 RMS 0.005031575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043027707 RMS 0.002674841 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 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)= 0.00317553 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000261 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 3.33093 -0.00007 0.00000 -0.00008 -0.00008 3.33085 R2 3.25334 0.00005 0.00000 0.00006 0.00006 3.25340 R3 2.57973 -0.00002 0.00000 -0.00003 -0.00003 2.57970 R4 2.56436 0.00000 0.00000 0.00001 0.00001 2.56437 R5 2.67739 0.00021 0.00000 0.00025 0.00025 2.67764 R6 1.84218 -0.00001 0.00000 -0.00001 -0.00001 1.84218 R7 2.57198 -0.00000 0.00000 -0.00000 -0.00000 2.57198 R8 2.76024 -0.00001 0.00000 -0.00001 -0.00001 2.76023 R9 2.54209 0.00000 0.00000 0.00000 0.00000 2.54209 R10 2.45167 0.00005 0.00000 0.00006 0.00006 2.45173 R11 2.61387 0.00002 0.00000 0.00002 0.00002 2.61389 R12 2.50143 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50630 0.00000 0.00000 0.00000 0.00000 2.50630 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.15287 0.04303 0.00000 0.05000 0.05000 2.20287 R16 2.97619 -0.00025 0.00000 -0.00029 -0.00029 2.97590 R17 2.93579 -0.00002 0.00000 -0.00002 -0.00002 2.93577 R18 2.92031 -0.00010 0.00000 -0.00011 -0.00011 2.92020 R19 2.90847 0.00002 0.00000 0.00002 0.00002 2.90849 R20 2.85678 0.00008 0.00000 0.00009 0.00009 2.85687 R21 2.06135 0.00004 0.00000 0.00005 0.00005 2.06139 R22 2.06069 -0.00001 0.00000 -0.00001 -0.00001 2.06068 R23 2.05480 0.00002 0.00000 0.00002 0.00002 2.05482 R24 2.63725 0.00001 0.00000 0.00001 0.00001 2.63726 R25 2.64426 -0.00002 0.00000 -0.00002 -0.00002 2.64425 R26 2.05812 0.00001 0.00000 0.00001 0.00001 2.05813 R27 2.06215 0.00001 0.00000 0.00002 0.00002 2.06217 R28 2.06389 -0.00002 0.00000 -0.00003 -0.00003 2.06386 R29 2.61768 -0.00001 0.00000 -0.00001 -0.00001 2.61768 R30 2.63236 0.00001 0.00000 0.00001 0.00001 2.63237 R31 2.04326 -0.00000 0.00000 -0.00001 -0.00001 2.04325 R32 2.59424 -0.00002 0.00000 -0.00002 -0.00002 2.59422 R33 2.78545 0.00013 0.00000 0.00015 0.00015 2.78561 R34 2.61641 0.00001 0.00000 0.00001 0.00001 2.61642 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61492 -0.00000 0.00000 -0.00000 -0.00000 2.61491 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03730 -0.00001 0.00000 -0.00001 -0.00001 2.03730 R40 2.65659 -0.00016 0.00000 -0.00019 -0.00019 2.65640 R41 2.65466 -0.00015 0.00000 -0.00018 -0.00018 2.65448 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04576 0.00001 0.00000 0.00002 0.00002 2.04578 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65456 -0.00041 0.00000 -0.00048 -0.00048 2.65409 R48 2.04600 0.00003 0.00000 0.00003 0.00003 2.04603 R49 2.65109 -0.00041 0.00000 -0.00048 -0.00048 2.65061 R50 2.04630 0.00002 0.00000 0.00003 0.00003 2.04633 R51 2.69760 0.00106 0.00000 0.00123 0.00123 2.69883 A1 1.55897 0.00000 0.00000 0.00000 0.00000 1.55897 A2 1.88685 0.00002 0.00000 0.00003 0.00003 1.88687 A3 2.10461 0.00009 0.00000 0.00011 0.00011 2.10472 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27157 -0.00008 0.00000 -0.00009 -0.00009 2.27148 A6 1.96557 0.00003 0.00000 0.00003 0.00003 1.96560 A7 1.79848 0.00000 0.00000 0.00001 0.00001 1.79849 A8 1.79882 -0.00000 0.00000 -0.00000 -0.00000 1.79882 A9 1.87761 -0.00025 0.00000 -0.00029 -0.00029 1.87733 A10 1.90994 -0.00027 0.00000 -0.00031 -0.00031 1.90962 A11 1.92651 -0.00015 0.00000 -0.00018 -0.00018 1.92633 A12 1.91715 0.00018 0.00000 0.00021 0.00021 1.91736 A13 1.90286 0.00027 0.00000 0.00031 0.00031 1.90317 A14 1.92907 0.00021 0.00000 0.00025 0.00025 1.92931 A15 1.94571 0.00018 0.00000 0.00021 0.00021 1.94592 A16 1.98058 0.00011 0.00000 0.00012 0.00012 1.98071 A17 1.84750 0.00031 0.00000 0.00036 0.00036 1.84786 A18 1.92148 -0.00001 0.00000 -0.00001 -0.00001 1.92147 A19 1.89254 -0.00021 0.00000 -0.00025 -0.00025 1.89230 A20 1.87108 -0.00041 0.00000 -0.00047 -0.00047 1.87060 A21 1.96105 0.00007 0.00000 0.00008 0.00008 1.96113 A22 1.88507 0.00007 0.00000 0.00008 0.00008 1.88515 A23 1.87195 -0.00007 0.00000 -0.00008 -0.00008 1.87186 A24 1.90039 -0.00005 0.00000 -0.00006 -0.00006 1.90033 A25 1.94068 0.00008 0.00000 0.00009 0.00009 1.94077 A26 1.90318 -0.00009 0.00000 -0.00011 -0.00011 1.90307 A27 2.15506 -0.00018 0.00000 -0.00021 -0.00021 2.15485 A28 2.10626 0.00014 0.00000 0.00016 0.00016 2.10643 A29 2.02178 0.00004 0.00000 0.00005 0.00005 2.02183 A30 1.93383 -0.00001 0.00000 -0.00001 -0.00001 1.93382 A31 1.93370 -0.00004 0.00000 -0.00005 -0.00005 1.93365 A32 1.91343 0.00002 0.00000 0.00002 0.00002 1.91346 A33 1.90370 -0.00019 0.00000 -0.00022 -0.00022 1.90348 A34 1.89260 0.00011 0.00000 0.00012 0.00012 1.89272 A35 1.88547 0.00012 0.00000 0.00014 0.00014 1.88561 A36 1.97698 -0.00001 0.00000 -0.00001 -0.00001 1.97697 A37 2.10113 -0.00005 0.00000 -0.00006 -0.00006 2.10107 A38 2.20429 0.00005 0.00000 0.00006 0.00006 2.20436 A39 2.08630 -0.00005 0.00000 -0.00006 -0.00006 2.08624 A40 2.03131 0.00006 0.00000 0.00006 0.00006 2.03137 A41 2.16558 -0.00001 0.00000 -0.00001 -0.00001 2.16557 A42 2.13693 -0.00004 0.00000 -0.00005 -0.00005 2.13688 A43 2.06385 -0.00001 0.00000 -0.00001 -0.00001 2.06384 A44 2.08236 0.00005 0.00000 0.00006 0.00006 2.08242 A45 1.99618 -0.00004 0.00000 -0.00005 -0.00005 1.99614 A46 2.08265 0.00003 0.00000 0.00003 0.00003 2.08268 A47 2.20435 0.00001 0.00000 0.00002 0.00002 2.20437 A48 2.04335 -0.00003 0.00000 -0.00003 -0.00003 2.04332 A49 2.11206 0.00006 0.00000 0.00007 0.00007 2.11213 A50 2.12778 -0.00003 0.00000 -0.00004 -0.00004 2.12774 A51 2.06360 0.00001 0.00000 0.00001 0.00001 2.06361 A52 2.11879 -0.00001 0.00000 -0.00001 -0.00001 2.11878 A53 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A54 1.92588 0.00000 0.00000 0.00000 0.00000 1.92589 A55 2.14660 0.00005 0.00000 0.00006 0.00006 2.14666 A56 2.21069 -0.00006 0.00000 -0.00007 -0.00007 2.21062 A57 1.92702 0.00002 0.00000 0.00002 0.00002 1.92705 A58 2.10076 0.00006 0.00000 0.00007 0.00007 2.10083 A59 2.25532 -0.00007 0.00000 -0.00008 -0.00008 2.25524 A60 2.06574 -0.00001 0.00000 -0.00001 -0.00001 2.06573 A61 2.08231 -0.00001 0.00000 -0.00001 -0.00001 2.08230 A62 2.13512 0.00002 0.00000 0.00003 0.00003 2.13515 A63 2.12161 0.00005 0.00000 0.00006 0.00006 2.12168 A64 2.09412 0.00007 0.00000 0.00008 0.00008 2.09420 A65 2.06744 -0.00012 0.00000 -0.00014 -0.00014 2.06730 A66 1.99598 0.00000 0.00000 0.00000 0.00000 1.99598 A67 2.12738 -0.00001 0.00000 -0.00001 -0.00001 2.12737 A68 2.15982 0.00001 0.00000 0.00001 0.00001 2.15983 A69 2.11258 -0.00002 0.00000 -0.00002 -0.00002 2.11256 A70 2.10206 -0.00003 0.00000 -0.00004 -0.00004 2.10203 A71 2.06853 0.00005 0.00000 0.00005 0.00005 2.06858 A72 2.11218 -0.00001 0.00000 -0.00001 -0.00001 2.11217 A73 2.07887 -0.00001 0.00000 -0.00001 -0.00001 2.07886 A74 2.09212 0.00002 0.00000 0.00002 0.00002 2.09215 A75 2.09268 0.00012 0.00000 0.00013 0.00013 2.09281 A76 2.09667 -0.00004 0.00000 -0.00004 -0.00004 2.09663 A77 2.09383 -0.00008 0.00000 -0.00009 -0.00009 2.09374 A78 2.09289 0.00011 0.00000 0.00012 0.00012 2.09302 A79 2.09726 -0.00006 0.00000 -0.00006 -0.00006 2.09720 A80 2.09303 -0.00005 0.00000 -0.00006 -0.00006 2.09297 A81 2.08859 -0.00008 0.00000 -0.00009 -0.00009 2.08850 A82 2.09586 0.00010 0.00000 0.00012 0.00012 2.09598 A83 2.09873 -0.00003 0.00000 -0.00003 -0.00003 2.09870 A84 3.13660 0.00042 0.00000 0.00049 0.00049 3.13709 A85 3.12626 0.00103 0.00000 0.00120 0.00120 3.12746 D1 0.00100 0.00044 0.00000 0.00051 0.00051 0.00151 D2 3.10269 0.00039 0.00000 0.00045 0.00045 3.10314 D3 0.00443 -0.00046 0.00000 -0.00054 -0.00054 0.00390 D4 3.13398 -0.00003 0.00000 -0.00003 -0.00003 3.13394 D5 -2.76299 -0.00024 0.00000 -0.00028 -0.00028 -2.76328 D6 -0.68083 -0.00032 0.00000 -0.00037 -0.00037 -0.68120 D7 1.44588 -0.00033 0.00000 -0.00038 -0.00038 1.44550 D8 -3.10084 -0.00010 0.00000 -0.00011 -0.00011 -3.10095 D9 -0.01210 0.00015 0.00000 0.00017 0.00017 -0.01193 D10 -0.97909 -0.00005 0.00000 -0.00006 -0.00006 -0.97915 D11 1.11727 -0.00003 0.00000 -0.00003 -0.00003 1.11723 D12 -3.11687 -0.00014 0.00000 -0.00016 -0.00016 -3.11703 D13 2.22783 -0.00036 0.00000 -0.00042 -0.00042 2.22741 D14 -1.95900 -0.00034 0.00000 -0.00039 -0.00039 -1.95939 D15 0.09005 -0.00045 0.00000 -0.00052 -0.00052 0.08953 D16 0.00796 -0.00001 0.00000 -0.00001 -0.00001 0.00794 D17 -3.13907 -0.00001 0.00000 -0.00001 -0.00001 -3.13909 D18 3.09001 0.00027 0.00000 0.00032 0.00032 3.09033 D19 -0.05702 0.00027 0.00000 0.00032 0.00032 -0.05670 D20 -0.00618 -0.00028 0.00000 -0.00033 -0.00033 -0.00651 D21 -3.10507 -0.00022 0.00000 -0.00026 -0.00026 -3.10533 D22 0.00989 -0.00009 0.00000 -0.00010 -0.00010 0.00979 D23 -3.13258 -0.00006 0.00000 -0.00007 -0.00007 -3.13265 D24 0.01269 -0.00025 0.00000 -0.00029 -0.00029 0.01240 D25 -3.13310 -0.00004 0.00000 -0.00004 -0.00004 -3.13314 D26 -0.00018 -0.00013 0.00000 -0.00015 -0.00015 -0.00033 D27 -3.13609 -0.00013 0.00000 -0.00015 -0.00015 -3.13624 D28 -0.00817 0.00024 0.00000 0.00028 0.00028 -0.00789 D29 3.13771 0.00003 0.00000 0.00003 0.00003 3.13774 D30 -0.92005 -0.00011 0.00000 -0.00013 -0.00013 -0.92017 D31 1.26146 0.00011 0.00000 0.00013 0.00013 1.26159 D32 -2.97451 -0.00013 0.00000 -0.00016 -0.00016 -2.97466 D33 -2.99760 0.00026 0.00000 0.00030 0.00030 -2.99730 D34 -0.81609 0.00048 0.00000 0.00055 0.00055 -0.81554 D35 1.23112 0.00023 0.00000 0.00027 0.00027 1.23140 D36 1.16936 -0.00028 0.00000 -0.00033 -0.00033 1.16903 D37 -2.93231 -0.00007 0.00000 -0.00008 -0.00008 -2.93239 D38 -0.88510 -0.00031 0.00000 -0.00036 -0.00036 -0.88546 D39 1.13765 0.00000 0.00000 0.00000 0.00000 1.13766 D40 -0.94981 -0.00009 0.00000 -0.00011 -0.00011 -0.94991 D41 -3.04710 0.00001 0.00000 0.00001 0.00001 -3.04709 D42 -3.08794 -0.00035 0.00000 -0.00041 -0.00041 -3.08834 D43 1.10779 -0.00045 0.00000 -0.00052 -0.00052 1.10727 D44 -0.98950 -0.00034 0.00000 -0.00040 -0.00040 -0.98990 D45 -0.98752 0.00024 0.00000 0.00027 0.00027 -0.98725 D46 -3.07498 0.00014 0.00000 0.00016 0.00016 -3.07482 D47 1.11091 0.00024 0.00000 0.00028 0.00028 1.11120 D48 -3.10066 0.00003 0.00000 0.00003 0.00003 -3.10063 D49 0.05486 -0.00005 0.00000 -0.00006 -0.00006 0.05479 D50 1.12365 0.00026 0.00000 0.00030 0.00030 1.12396 D51 -2.00401 0.00018 0.00000 0.00021 0.00021 -2.00381 D52 -0.98529 -0.00027 0.00000 -0.00032 -0.00032 -0.98560 D53 2.17023 -0.00036 0.00000 -0.00041 -0.00041 2.16982 D54 1.12017 -0.00015 0.00000 -0.00017 -0.00017 1.12000 D55 -0.99533 0.00013 0.00000 0.00015 0.00015 -0.99519 D56 -3.07472 -0.00001 0.00000 -0.00001 -0.00001 -3.07473 D57 -1.09395 -0.00042 0.00000 -0.00048 -0.00048 -1.09443 D58 3.07373 -0.00014 0.00000 -0.00016 -0.00016 3.07357 D59 0.99434 -0.00028 0.00000 -0.00032 -0.00032 0.99402 D60 -3.13591 0.00020 0.00000 0.00024 0.00024 -3.13567 D61 1.03177 0.00048 0.00000 0.00055 0.00055 1.03232 D62 -1.04762 0.00034 0.00000 0.00040 0.00040 -1.04722 D63 1.93372 -0.00002 0.00000 -0.00003 -0.00003 1.93370 D64 -1.25335 -0.00009 0.00000 -0.00010 -0.00010 -1.25345 D65 -2.15499 0.00029 0.00000 0.00034 0.00034 -2.15466 D66 0.94112 0.00023 0.00000 0.00026 0.00026 0.94139 D67 -0.09971 -0.00020 0.00000 -0.00023 -0.00023 -0.09994 D68 2.99641 -0.00026 0.00000 -0.00031 -0.00031 2.99610 D69 0.00811 -0.00002 0.00000 -0.00002 -0.00002 0.00809 D70 -3.13075 -0.00010 0.00000 -0.00012 -0.00012 -3.13087 D71 3.13640 0.00006 0.00000 0.00007 0.00007 3.13647 D72 -0.00246 -0.00002 0.00000 -0.00003 -0.00003 -0.00249 D73 3.13481 -0.00001 0.00000 -0.00002 -0.00002 3.13480 D74 0.00454 -0.00008 0.00000 -0.00009 -0.00009 0.00446 D75 0.00613 -0.00009 0.00000 -0.00010 -0.00010 0.00602 D76 -3.12414 -0.00015 0.00000 -0.00017 -0.00017 -3.12432 D77 -3.13973 -0.00001 0.00000 -0.00001 -0.00001 -3.13974 D78 0.00364 -0.00003 0.00000 -0.00003 -0.00003 0.00360 D79 -0.00079 0.00007 0.00000 0.00009 0.00009 -0.00071 D80 -3.14061 0.00005 0.00000 0.00006 0.00006 -3.14055 D81 -0.00640 0.00014 0.00000 0.00016 0.00016 -0.00623 D82 -3.13827 -0.00006 0.00000 -0.00006 -0.00006 -3.13834 D83 3.12376 0.00020 0.00000 0.00024 0.00024 3.12399 D84 -0.00812 0.00001 0.00000 0.00001 0.00001 -0.00811 D85 -0.00890 0.00042 0.00000 0.00048 0.00048 -0.00842 D86 -3.13707 -0.00007 0.00000 -0.00008 -0.00008 -3.13715 D87 3.13365 0.00039 0.00000 0.00045 0.00045 3.13410 D88 0.00547 -0.00010 0.00000 -0.00011 -0.00011 0.00536 D89 -3.09833 -0.00010 0.00000 -0.00012 -0.00012 -3.09844 D90 0.03739 0.00005 0.00000 0.00006 0.00006 0.03746 D91 0.04227 -0.00007 0.00000 -0.00008 -0.00008 0.04219 D92 -3.10519 0.00008 0.00000 0.00010 0.00010 -3.10510 D93 3.13768 0.00012 0.00000 0.00014 0.00014 3.13782 D94 0.00064 -0.00002 0.00000 -0.00002 -0.00002 0.00062 D95 -0.00571 0.00015 0.00000 0.00017 0.00017 -0.00554 D96 3.14044 0.00000 0.00000 0.00001 0.00001 3.14044 D97 -3.13417 -0.00023 0.00000 -0.00026 -0.00026 -3.13444 D98 0.00282 -0.00008 0.00000 -0.00010 -0.00010 0.00272 D99 -0.00219 -0.00003 0.00000 -0.00004 -0.00004 -0.00223 D100 3.13480 0.00011 0.00000 0.00013 0.00013 3.13493 D101 3.14027 0.00007 0.00000 0.00008 0.00008 3.14035 D102 0.00382 0.00001 0.00000 0.00001 0.00001 0.00384 D103 0.00446 -0.00009 0.00000 -0.00010 -0.00010 0.00436 D104 -3.13199 -0.00014 0.00000 -0.00017 -0.00017 -3.13215 D105 -3.14075 -0.00004 0.00000 -0.00005 -0.00005 -3.14079 D106 0.00663 -0.00017 0.00000 -0.00020 -0.00020 0.00643 D107 -0.00484 0.00011 0.00000 0.00013 0.00013 -0.00471 D108 -3.14066 -0.00002 0.00000 -0.00002 -0.00002 -3.14068 D109 -0.00199 0.00004 0.00000 0.00005 0.00005 -0.00195 D110 -3.13981 -0.00003 0.00000 -0.00003 -0.00003 -3.13984 D111 3.13455 0.00010 0.00000 0.00011 0.00011 3.13466 D112 -0.00326 0.00003 0.00000 0.00003 0.00003 -0.00323 D113 0.00275 -0.00009 0.00000 -0.00010 -0.00010 0.00265 D114 -3.13840 -0.00007 0.00000 -0.00008 -0.00008 -3.13848 D115 3.13852 0.00005 0.00000 0.00005 0.00005 3.13858 D116 -0.00263 0.00006 0.00000 0.00007 0.00007 -0.00256 D117 -0.00020 -0.00002 0.00000 -0.00002 -0.00002 -0.00022 D118 -3.14103 -0.00006 0.00000 -0.00007 -0.00007 -3.14110 D119 3.13762 0.00005 0.00000 0.00006 0.00006 3.13768 D120 -0.00321 0.00001 0.00000 0.00001 0.00001 -0.00320 D121 -0.00018 0.00004 0.00000 0.00004 0.00004 -0.00013 D122 3.14065 0.00009 0.00000 0.00010 0.00010 3.14075 D123 3.14098 0.00002 0.00000 0.00002 0.00002 3.14100 D124 -0.00138 0.00007 0.00000 0.00008 0.00008 -0.00130 Item Value Threshold Converged? Maximum Force 0.043028 0.000450 NO RMS Force 0.002675 0.000300 NO Maximum Displacement 0.044420 0.001800 NO RMS Displacement 0.003175 0.001200 NO Predicted change in Energy=-2.971447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747644 -1.710591 2.554660 2 9 0 -3.593078 -1.141573 1.743797 3 9 0 -7.053321 -1.231541 -1.423221 4 8 0 -0.921729 0.302948 -1.308267 5 7 0 -2.155369 2.078896 0.710929 6 7 0 1.554455 -1.007109 0.219871 7 7 0 -1.855819 2.794594 -0.407306 8 7 0 -3.392132 3.886021 0.828968 9 7 0 8.715357 0.923172 -1.620479 10 6 0 -1.590315 -0.198957 -0.164231 11 6 0 -0.893594 -1.552883 0.237501 12 6 0 -1.464431 0.824392 0.997839 13 6 0 -3.076524 -0.472996 -0.486792 14 6 0 -0.815045 -2.522297 -0.955363 15 6 0 0.477359 -1.367306 0.847060 16 6 0 -3.997768 -0.927899 0.457672 17 6 0 -3.572436 -0.286288 -1.781853 18 6 0 2.663572 -0.969690 1.045542 19 6 0 -5.329422 -1.189226 0.179779 20 6 0 -4.902996 -0.529730 -2.114664 21 6 0 -3.068235 2.751497 1.434736 22 6 0 2.413329 -1.328073 2.346897 23 6 0 -5.754626 -0.979448 -1.121058 24 6 0 3.966722 -0.567137 0.486378 25 6 0 -2.629082 3.862998 -0.294315 26 6 0 5.133700 -0.561965 1.270053 27 6 0 4.064022 -0.183114 -0.861292 28 6 0 6.353383 -0.182935 0.732893 29 6 0 5.279660 0.198703 -1.409839 30 6 0 6.435644 0.201593 -0.615418 31 6 0 7.690926 0.592414 -1.173246 32 1 0 -1.528947 -1.999617 1.003461 33 1 0 -0.409385 1.049340 1.157200 34 1 0 -1.885498 0.427608 1.918506 35 1 0 -0.182769 -2.115483 -1.743338 36 1 0 -1.808838 -2.718206 -1.361352 37 1 0 -0.390006 -3.473524 -0.627803 38 1 0 -1.090164 1.261652 -1.361409 39 1 0 -2.887983 0.049811 -2.548436 40 1 0 -6.001443 -1.539994 0.951477 41 1 0 -5.268045 -0.382479 -3.122798 42 1 0 -3.462566 2.385137 2.369829 43 1 0 3.092578 -1.378894 3.182551 44 1 0 -2.636723 4.642781 -1.040451 45 1 0 5.097241 -0.860379 2.310050 46 1 0 3.172777 -0.182364 -1.473771 47 1 0 7.243294 -0.185978 1.349587 48 1 0 5.338228 0.494934 -2.449756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452319 0.000000 3 F 8.769725 4.691629 0.000000 4 O 4.665121 4.305559 6.321731 0.000000 5 N 5.117327 3.674948 6.285183 2.958549 0.000000 6 N 2.568477 5.370058 8.766067 3.191072 4.850501 7 N 5.987316 4.810273 6.652509 2.809370 1.361031 8 N 7.172016 5.114097 6.683270 4.848616 2.192992 9 N 9.372990 12.925908 15.916436 9.662070 11.177829 10 C 3.891459 2.922354 5.700502 1.416945 2.504756 11 C 2.843898 3.118544 6.387762 2.415430 3.873762 12 C 3.707169 2.992091 6.428381 2.425810 1.460648 13 C 5.040470 2.385236 4.155383 2.433115 2.965673 14 C 3.926974 4.112095 6.387568 2.849198 5.073852 15 C 1.762610 4.174153 7.866623 3.064740 4.338905 16 C 5.246799 1.365118 3.600883 3.754402 3.535448 17 C 6.284670 3.627967 3.624731 2.756398 3.717006 18 C 2.548951 6.297838 10.029026 4.473746 5.712095 19 C 6.545427 2.337373 2.354406 4.885552 4.586650 20 C 7.424739 4.120431 2.365275 4.146578 4.726348 21 C 5.977072 3.940427 6.317706 4.257575 1.345219 22 C 1.721624 6.039489 10.190219 5.209901 5.929319 23 C 7.504997 3.592488 1.357005 5.003646 5.065994 24 C 3.993462 7.685158 11.203988 5.279655 6.673223 25 C 7.112231 5.488981 6.841246 4.076409 2.101889 26 C 4.712435 8.758826 12.499021 6.638074 7.772856 27 C 5.000027 8.144710 11.180800 5.029291 6.802161 28 C 6.089078 10.043554 13.619402 7.571636 8.804273 29 C 6.316789 9.511427 12.415644 6.203098 7.956912 30 C 6.786692 10.389670 13.588915 7.390620 8.893198 31 C 8.210376 11.783233 14.858739 8.618576 10.134558 32 H 2.769949 2.354776 6.082552 3.318826 4.136695 33 H 3.302851 3.908975 7.483507 2.626428 2.075476 34 H 3.451090 2.325657 6.373878 3.369934 2.063449 35 H 4.416151 4.973812 6.934573 2.565961 5.244749 36 H 4.783935 3.912957 5.451478 3.149151 5.237043 37 H 3.811857 4.617591 7.075235 3.873952 5.978133 38 H 5.248558 4.656433 6.463674 0.974837 2.469238 39 H 6.508331 4.509968 4.500890 2.338429 3.908628 40 H 6.938983 2.566464 2.615489 5.857164 5.286447 41 H 8.377703 5.202449 2.607044 4.759495 5.517661 42 H 5.876650 3.584220 6.353040 4.931506 2.134126 43 H 2.450099 6.842830 11.143344 6.253855 6.753234 44 H 8.046372 6.490408 7.359382 4.674086 3.142060 45 H 4.438658 8.713286 12.716573 7.118536 7.987295 46 H 4.944189 7.553119 10.279903 4.126488 6.186707 47 H 6.780127 10.885565 14.600509 8.600631 9.688777 48 H 7.140167 10.001613 12.553286 6.366076 8.285702 6 7 8 9 10 6 N 0.000000 7 N 5.145510 0.000000 8 N 6.984442 2.253850 0.000000 9 N 7.641426 10.803878 12.703132 0.000000 10 C 3.269590 3.015116 4.573842 10.468368 0.000000 11 C 2.508211 4.499135 6.014499 10.095290 1.574778 12 C 3.615702 2.451391 3.621895 10.511586 1.553543 13 C 4.714935 3.489066 4.564193 11.928244 1.545303 14 C 3.048196 5.445448 7.133845 10.155896 2.573877 15 C 1.297399 4.933414 6.524625 8.899419 2.581284 16 C 5.557878 4.380992 4.866053 13.014174 2.591129 17 C 5.550810 3.785233 4.925145 12.348227 2.559909 18 C 1.383211 6.058506 7.765074 6.878569 4.489224 19 C 6.886402 5.318027 5.471075 14.316389 3.883284 20 C 6.883067 4.821980 5.517838 13.704550 3.858426 21 C 6.080483 2.205659 1.326276 12.309759 3.666895 22 C 2.316230 6.542755 7.949482 7.779701 4.858995 23 C 7.431118 5.472982 5.749502 14.603075 4.343521 24 C 2.466502 6.782470 8.608177 5.404573 5.607094 25 C 6.440831 1.323702 1.358138 11.793965 4.194691 26 C 3.756598 7.933058 9.626471 4.836226 6.884862 27 C 2.854086 6.642091 8.660778 4.840987 5.697164 28 C 4.896138 8.806630 10.561283 3.512942 7.994212 29 C 4.241119 7.658903 9.685482 3.517562 6.993299 30 C 5.097517 8.689956 10.594642 2.593823 8.048604 31 C 6.492729 9.827340 11.734175 1.165709 9.369408 32 H 3.332634 5.008150 6.175972 10.971487 2.147009 33 H 2.994033 2.754227 4.129319 9.538991 2.167722 34 H 4.095980 3.318570 3.926532 11.186963 2.194883 35 H 2.846160 5.356579 7.275631 9.403466 2.854442 36 H 4.091437 5.594943 7.135835 11.139366 2.797761 37 H 3.253104 6.441004 8.080708 10.159921 3.518300 38 H 3.826451 1.961238 4.121180 9.814781 1.953654 39 H 5.340023 3.630927 5.135906 11.673105 2.725850 40 H 7.609915 6.149890 6.022056 15.141545 4.743547 41 H 7.622998 5.395459 6.111922 14.124349 4.723610 42 H 6.426519 3.234465 2.152176 12.898128 4.074840 43 H 3.358797 7.402142 8.678141 7.744950 5.875600 44 H 7.146722 2.103919 2.153615 11.960002 5.030423 45 H 4.116031 8.311914 9.838261 5.632129 7.161212 46 H 2.483464 5.940236 8.059304 5.653666 4.939860 47 H 5.857765 9.734699 11.400198 3.495494 8.962392 48 H 4.868262 7.823961 9.923139 3.503725 7.328699 11 12 13 14 15 11 C 0.000000 12 C 2.560353 0.000000 13 C 2.540855 2.546800 0.000000 14 C 1.539109 3.928998 3.087633 0.000000 15 C 1.511792 2.932034 3.899877 2.500608 0.000000 16 C 3.174111 3.127315 1.395579 3.829947 4.513476 17 C 3.585841 3.661145 1.399275 3.645000 4.947790 18 C 3.694113 4.501267 5.961833 4.302904 2.230923 19 C 4.451084 4.434190 2.456187 4.842027 5.847708 20 C 4.759709 4.831671 2.447281 4.693148 6.198513 21 C 4.968916 2.544956 3.753624 6.213078 5.466364 22 C 3.928845 4.635739 6.236941 4.770062 2.449291 23 C 5.079778 5.113642 2.798396 5.177576 6.546874 24 C 4.965512 5.629863 7.110783 5.363447 3.598057 25 C 5.711963 3.501314 4.363266 6.670809 6.189410 26 C 6.194865 6.747697 8.396559 6.647025 4.744365 27 C 5.259427 5.919056 7.156234 5.411647 4.145470 28 C 7.391944 7.886895 9.512881 7.727172 5.995283 29 C 6.625017 7.188266 8.433802 6.689979 5.532456 30 C 7.584418 8.087129 9.536926 7.752912 6.332570 31 C 8.960273 9.412118 10.841784 9.060930 7.743234 32 H 1.090843 2.824751 2.635607 2.149382 2.109394 33 H 2.802119 1.090467 3.483367 4.169421 2.592813 34 H 2.780647 1.087365 2.831094 4.255224 3.154807 35 H 2.178420 4.218954 3.556752 1.089116 2.775914 36 H 2.179903 4.270175 2.722655 1.091252 3.453797 37 H 2.165921 4.719023 4.029942 1.092148 2.713614 38 H 3.242956 2.428440 2.778414 3.815603 3.774372 39 H 3.782547 3.899043 2.135239 3.667517 4.986295 40 H 5.157524 5.116342 3.429615 5.612458 6.481945 41 H 5.638907 5.736172 3.429210 5.394978 7.052611 42 H 5.162794 2.882850 4.059340 6.492239 5.650015 43 H 4.959148 5.513053 7.234815 5.805103 3.506282 44 H 6.561853 4.484305 5.164411 7.393517 7.027187 45 H 6.376921 6.900427 8.647706 6.955575 4.872435 46 H 4.619756 5.350337 6.333431 4.652608 3.749082 47 H 8.325510 8.773201 10.485863 8.701035 6.886650 48 H 7.088760 7.633519 8.694721 7.014247 6.161573 16 17 18 19 20 16 C 0.000000 17 C 2.368131 0.000000 18 C 6.687360 6.881061 0.000000 19 C 1.385214 2.783935 8.042742 0.000000 20 C 2.755882 1.392988 8.211785 2.425127 0.000000 21 C 3.918754 4.452954 6.844875 4.713510 5.170206 22 C 6.695631 7.345834 1.372802 8.041509 8.606479 23 C 2.362540 2.383081 8.692543 1.384551 1.383753 24 C 7.972708 7.877986 1.474081 9.321979 9.243306 25 C 5.038995 4.507688 7.291246 5.748179 5.270713 26 C 9.174834 9.229677 2.513599 10.538457 10.592101 27 C 8.202855 7.692436 2.493186 9.504361 9.060822 28 C 10.381572 10.239947 3.785688 11.739101 11.616149 29 C 9.530347 8.873175 3.773322 10.816925 10.232980 30 C 10.549093 10.087630 4.284766 11.873647 11.460687 31 C 11.899446 11.313967 5.712922 13.211146 12.678815 32 H 2.746187 3.856076 4.317375 3.972254 4.823637 33 H 4.156357 4.519604 3.678589 5.493022 5.778502 34 H 2.903984 4.128930 4.838238 4.183054 5.127207 35 H 4.561690 3.851919 4.146366 5.571747 4.993299 36 H 3.362360 3.033370 5.371489 4.136107 3.864029 37 H 4.546912 4.649534 4.288777 5.501640 5.589611 38 H 4.069072 2.955430 4.986264 5.133554 4.279501 39 H 3.350257 1.081244 6.691473 3.865099 2.141099 40 H 2.152491 3.865611 8.684272 1.081743 3.410050 41 H 3.838079 2.163902 8.979444 3.400238 1.082256 42 H 3.862511 4.938121 7.109020 4.588850 5.539130 43 H 7.609295 8.382214 2.217724 8.943304 9.628642 44 H 5.926997 5.071583 7.996519 6.538493 5.748461 45 H 9.281975 9.603987 2.744754 10.647136 10.940391 46 H 7.463445 6.753045 2.688142 8.719827 8.108607 47 H 11.300772 11.260373 4.656233 12.666813 12.635330 48 H 9.881215 8.969746 4.638536 11.115287 10.297810 21 22 23 24 25 21 C 0.000000 22 C 6.893654 0.000000 23 C 5.260107 8.880526 0.000000 24 C 7.836028 2.540391 9.861970 0.000000 25 C 2.101882 7.703838 5.822526 7.983746 0.000000 26 C 8.847479 3.024390 11.155597 1.405707 9.071292 27 C 8.046911 3.785260 9.854313 1.404689 7.841565 28 C 9.892945 4.409124 12.274993 2.429924 9.905019 29 C 9.181270 4.965881 11.100762 2.430217 8.787472 30 C 10.051312 5.224386 12.257782 2.810778 9.781526 31 C 11.279307 6.628175 13.537221 4.238939 10.861483 32 H 5.012832 4.218688 4.838460 5.702784 6.104487 33 H 3.169203 3.877523 6.154514 4.713100 3.866603 34 H 2.652048 4.663244 5.117510 6.106471 4.153480 35 H 6.489496 4.908132 5.720437 4.958557 6.620147 36 H 6.270713 5.788805 4.318596 6.434150 6.717411 37 H 7.083633 4.616328 5.936570 5.354397 7.677840 38 H 3.735081 5.721247 5.180493 5.686024 3.205302 39 H 4.816353 7.346206 3.363692 7.521814 4.437171 40 H 5.220550 8.532321 2.161141 10.026320 6.489772 41 H 5.952485 9.477088 2.144783 9.916711 5.743563 42 H 1.078941 6.950870 5.362860 8.213259 3.158548 43 H 7.620407 1.078090 9.846503 2.948292 8.503141 44 H 3.144791 8.522221 6.429408 8.548680 1.079277 45 H 8.971445 2.724607 11.381990 2.165605 9.422796 46 H 7.484463 4.060408 8.969853 2.149554 7.170609 47 H 10.722110 5.062369 13.254419 3.409742 10.796316 48 H 9.531526 5.906460 11.269013 3.410264 8.914472 26 27 28 29 30 26 C 0.000000 27 C 2.414615 0.000000 28 C 1.385579 2.789731 0.000000 29 C 2.789577 1.387251 2.426897 0.000000 30 C 2.415177 2.415170 1.404483 1.402645 0.000000 31 C 3.720444 3.721987 2.454293 2.454626 1.428161 32 H 6.821200 6.169140 8.093495 7.550745 8.420261 33 H 5.773633 5.060102 6.887203 6.299088 7.121466 34 H 7.118208 6.595229 8.346113 7.903782 8.701337 35 H 6.305457 4.748399 7.251741 5.941786 7.102425 36 H 7.731267 6.416170 8.799733 7.665345 8.777991 37 H 6.526129 5.542534 7.625796 6.800143 7.752170 38 H 6.999046 5.376160 7.866341 6.458085 7.636623 39 H 8.905196 7.157589 9.809390 8.247967 9.523110 40 H 11.182551 10.317017 12.431054 11.655993 12.655806 41 H 11.292725 9.604251 12.245969 10.701686 11.983507 42 H 9.153726 8.584030 10.277519 9.772047 10.566651 43 H 2.913967 4.327384 4.250175 5.325616 5.300811 44 H 9.633654 8.259622 10.356365 9.086001 10.110027 45 H 1.082578 3.403474 2.127027 3.872016 3.387841 46 H 3.393801 1.081411 3.871127 2.142022 3.395659 47 H 2.144314 3.872436 1.082711 3.408558 2.159572 48 H 3.872447 2.146292 3.408710 1.082871 2.157584 31 32 33 34 35 31 C 0.000000 32 H 9.821544 0.000000 33 H 8.441256 3.251644 0.000000 34 H 10.064491 2.618369 1.773427 0.000000 35 H 8.345825 3.061131 4.298904 4.772389 0.000000 36 H 10.061864 2.487378 4.742992 4.545272 1.775750 37 H 9.062606 2.476007 4.862397 4.892752 1.769644 38 H 8.808565 4.052285 2.617619 3.476497 3.517709 39 H 10.681707 4.320081 4.568833 4.593613 3.557367 40 H 14.019365 4.496352 6.165881 4.663434 6.438182 41 H 13.141008 5.798448 6.631369 6.124754 5.546732 42 H 11.839240 4.983163 3.546369 2.553968 6.923206 43 H 6.633538 5.147059 4.718274 5.444492 5.961111 44 H 11.094298 7.037485 4.764822 5.204560 7.224270 45 H 4.579428 6.849190 5.941298 7.111319 6.773754 46 H 4.593938 5.616519 4.612048 6.120927 3.881920 47 H 2.677864 8.964446 7.754130 9.167061 8.272581 48 H 2.678463 8.081187 6.808271 8.442065 6.147741 36 37 38 39 40 36 H 0.000000 37 H 1.766828 0.000000 38 H 4.044226 4.842550 0.000000 39 H 3.199319 4.726796 2.471790 0.000000 40 H 4.931055 6.141734 6.108955 4.946767 0.000000 41 H 4.530389 6.290852 4.822898 2.486254 4.298538 42 H 6.534573 7.262942 4.562088 5.474780 4.885108 43 H 6.816500 5.570876 6.716798 8.405504 9.365087 44 H 7.414345 8.431632 3.731876 4.840716 7.315451 45 H 8.038945 6.750510 7.501107 9.391333 11.202160 46 H 5.591030 4.923497 4.502273 6.159676 9.585995 47 H 9.782763 8.543144 8.882097 10.857852 13.319719 48 H 7.911349 7.202836 6.564798 8.238836 12.012388 41 42 43 44 45 41 H 0.000000 42 H 6.410023 0.000000 43 H 10.519043 7.602523 0.000000 44 H 6.042621 4.172407 9.323047 0.000000 45 H 11.712530 9.154630 2.246951 10.066024 0.000000 46 H 8.602721 8.086599 4.808269 7.564396 4.298903 47 H 13.288132 11.057439 4.691615 11.253619 2.445987 48 H 10.663764 10.210545 6.346421 9.098935 4.954866 46 47 48 46 H 0.000000 47 H 4.953835 0.000000 48 H 2.469911 4.304407 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675092 0.0616196 0.0587380 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 3071.3375795992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.16D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000420 0.000110 -0.000224 Rot= 1.000000 -0.000024 -0.000013 -0.000007 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2351 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2755 2000. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82453212 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000162824 -0.000717222 -0.000216541 2 9 0.000023798 0.000041595 -0.000024351 3 9 -0.000053087 0.000214681 0.000052062 4 8 0.000634985 0.000224200 0.000241780 5 7 0.001145075 0.000747907 0.000618122 6 7 0.000057890 -0.000247443 -0.000057352 7 7 -0.000191736 -0.000083005 -0.000101350 8 7 -0.000348198 -0.000215562 -0.000202842 9 7 -0.016922675 -0.005931077 0.007125643 10 6 -0.001491143 -0.001205826 0.001882950 11 6 -0.000263019 0.001874424 -0.001809062 12 6 -0.000058966 0.000187871 -0.000943306 13 6 0.000190552 0.000138527 -0.000731998 14 6 0.000279731 -0.000862684 0.000655451 15 6 -0.000117930 -0.000110817 0.000568513 16 6 0.000012677 -0.000062816 0.000060614 17 6 -0.000049135 0.000138977 0.000002736 18 6 0.000028942 -0.000010721 -0.000037307 19 6 -0.000025502 0.000221930 0.000101967 20 6 0.000083733 -0.000440947 -0.000071649 21 6 -0.000568275 -0.000490917 -0.000363217 22 6 -0.000261188 0.000901524 0.000299747 23 6 0.000057536 -0.000163496 -0.000049610 24 6 0.000086155 -0.000790434 -0.000165493 25 6 0.000270372 0.000181383 0.000193330 26 6 0.000113719 0.000087915 0.000012545 27 6 -0.000046461 0.000649840 0.000099134 28 6 -0.000036093 -0.000249364 0.000208718 29 6 -0.000202743 -0.000071689 -0.000196187 30 6 0.000567705 -0.000235814 -0.000376970 31 6 0.016446708 0.006268684 -0.006730522 32 1 0.000703439 -0.000576583 0.000298544 33 1 0.000048030 -0.000234144 -0.000027340 34 1 0.000183472 0.000214432 0.000196825 35 1 -0.000231330 0.000117560 -0.000136906 36 1 0.000025905 0.000274860 -0.000221269 37 1 -0.000025009 0.000026897 0.000036667 38 1 -0.000404040 -0.000090394 -0.000286425 39 1 -0.000039971 0.000225847 0.000069137 40 1 -0.000012782 -0.000070874 -0.000044120 41 1 -0.000013296 0.000067316 0.000015092 42 1 0.000141263 0.000143868 0.000119116 43 1 0.000058996 -0.000074037 -0.000052240 44 1 0.000030854 0.000015143 0.000019339 45 1 -0.000025302 0.000132291 0.000028705 46 1 0.000039486 -0.000151571 -0.000052966 47 1 -0.000006036 0.000038784 -0.000005353 48 1 0.000000072 -0.000049019 -0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.016922675 RMS 0.002288366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019288936 RMS 0.001206872 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 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)= 0.00326310 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000525 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 3.33085 -0.00001 0.00000 -0.00003 -0.00003 3.33082 R2 3.25340 -0.00004 0.00000 -0.00010 -0.00010 3.25330 R3 2.57970 -0.00002 0.00000 -0.00006 -0.00006 2.57964 R4 2.56437 -0.00000 0.00000 -0.00000 -0.00000 2.56437 R5 2.67764 0.00019 0.00000 0.00050 0.00050 2.67814 R6 1.84218 -0.00000 0.00000 -0.00001 -0.00001 1.84216 R7 2.57198 -0.00000 0.00000 -0.00001 -0.00001 2.57197 R8 2.76023 -0.00002 0.00000 -0.00005 -0.00005 2.76018 R9 2.54209 0.00000 0.00000 0.00001 0.00001 2.54210 R10 2.45173 -0.00002 0.00000 -0.00004 -0.00004 2.45169 R11 2.61389 -0.00001 0.00000 -0.00003 -0.00003 2.61386 R12 2.50144 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R13 2.50630 -0.00000 0.00000 -0.00001 -0.00001 2.50629 R14 2.56651 0.00000 0.00000 0.00000 0.00000 2.56651 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97590 -0.00023 0.00000 -0.00061 -0.00061 2.97529 R17 2.93577 -0.00002 0.00000 -0.00005 -0.00005 2.93573 R18 2.92020 -0.00009 0.00000 -0.00024 -0.00024 2.91996 R19 2.90849 0.00002 0.00000 0.00005 0.00005 2.90854 R20 2.85687 0.00006 0.00000 0.00017 0.00017 2.85704 R21 2.06139 0.00004 0.00000 0.00010 0.00010 2.06149 R22 2.06068 -0.00001 0.00000 -0.00001 -0.00001 2.06067 R23 2.05482 0.00002 0.00000 0.00004 0.00004 2.05486 R24 2.63726 0.00001 0.00000 0.00002 0.00002 2.63728 R25 2.64425 -0.00002 0.00000 -0.00004 -0.00004 2.64421 R26 2.05813 0.00001 0.00000 0.00002 0.00002 2.05815 R27 2.06217 0.00001 0.00000 0.00002 0.00002 2.06219 R28 2.06386 -0.00002 0.00000 -0.00005 -0.00005 2.06381 R29 2.61768 -0.00001 0.00000 -0.00003 -0.00003 2.61765 R30 2.63237 0.00000 0.00000 0.00001 0.00001 2.63238 R31 2.04325 -0.00000 0.00000 -0.00001 -0.00001 2.04324 R32 2.59422 0.00002 0.00000 0.00004 0.00004 2.59426 R33 2.78561 -0.00005 0.00000 -0.00014 -0.00014 2.78547 R34 2.61642 0.00001 0.00000 0.00002 0.00002 2.61645 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61491 -0.00000 0.00000 -0.00001 -0.00001 2.61491 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03730 0.00000 0.00000 0.00000 0.00000 2.03730 R40 2.65640 0.00007 0.00000 0.00019 0.00019 2.65659 R41 2.65448 0.00007 0.00000 0.00018 0.00018 2.65466 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61837 -0.00011 0.00000 -0.00027 -0.00027 2.61809 R44 2.04578 -0.00001 0.00000 -0.00002 -0.00002 2.04576 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65409 0.00018 0.00000 0.00046 0.00046 2.65454 R48 2.04603 -0.00001 0.00000 -0.00002 -0.00002 2.04600 R49 2.65061 0.00019 0.00000 0.00050 0.00050 2.65111 R50 2.04633 -0.00001 0.00000 -0.00003 -0.00003 2.04630 R51 2.69883 -0.00048 0.00000 -0.00124 -0.00124 2.69759 A1 1.55897 0.00001 0.00000 0.00003 0.00003 1.55900 A2 1.88687 0.00002 0.00000 0.00005 0.00005 1.88693 A3 2.10472 0.00008 0.00000 0.00022 0.00022 2.10493 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27148 -0.00007 0.00000 -0.00018 -0.00018 2.27130 A6 1.96560 -0.00002 0.00000 -0.00006 -0.00006 1.96555 A7 1.79849 0.00000 0.00000 0.00000 0.00000 1.79849 A8 1.79882 -0.00000 0.00000 -0.00000 -0.00000 1.79882 A9 1.87733 -0.00024 0.00000 -0.00062 -0.00062 1.87671 A10 1.90962 -0.00026 0.00000 -0.00066 -0.00066 1.90896 A11 1.92633 -0.00014 0.00000 -0.00035 -0.00035 1.92598 A12 1.91736 0.00018 0.00000 0.00046 0.00046 1.91782 A13 1.90317 0.00025 0.00000 0.00064 0.00064 1.90381 A14 1.92931 0.00020 0.00000 0.00051 0.00051 1.92982 A15 1.94592 0.00018 0.00000 0.00046 0.00046 1.94638 A16 1.98071 0.00010 0.00000 0.00026 0.00026 1.98096 A17 1.84786 0.00029 0.00000 0.00075 0.00075 1.84861 A18 1.92147 -0.00001 0.00000 -0.00003 -0.00003 1.92144 A19 1.89230 -0.00020 0.00000 -0.00052 -0.00052 1.89177 A20 1.87060 -0.00038 0.00000 -0.00099 -0.00099 1.86961 A21 1.96113 0.00006 0.00000 0.00014 0.00014 1.96127 A22 1.88515 0.00007 0.00000 0.00018 0.00018 1.88533 A23 1.87186 -0.00006 0.00000 -0.00016 -0.00016 1.87170 A24 1.90033 -0.00005 0.00000 -0.00012 -0.00012 1.90020 A25 1.94077 0.00007 0.00000 0.00019 0.00019 1.94096 A26 1.90307 -0.00009 0.00000 -0.00023 -0.00023 1.90284 A27 2.15485 -0.00017 0.00000 -0.00044 -0.00044 2.15441 A28 2.10643 0.00013 0.00000 0.00034 0.00034 2.10676 A29 2.02183 0.00004 0.00000 0.00010 0.00010 2.02193 A30 1.93382 -0.00001 0.00000 -0.00002 -0.00002 1.93380 A31 1.93365 -0.00005 0.00000 -0.00012 -0.00012 1.93353 A32 1.91346 0.00002 0.00000 0.00005 0.00005 1.91351 A33 1.90348 -0.00018 0.00000 -0.00046 -0.00046 1.90302 A34 1.89272 0.00010 0.00000 0.00026 0.00026 1.89298 A35 1.88561 0.00012 0.00000 0.00030 0.00030 1.88591 A36 1.97697 0.00001 0.00000 0.00002 0.00002 1.97700 A37 2.10107 -0.00005 0.00000 -0.00012 -0.00012 2.10095 A38 2.20436 0.00004 0.00000 0.00010 0.00010 2.20445 A39 2.08624 -0.00005 0.00000 -0.00013 -0.00013 2.08612 A40 2.03137 0.00005 0.00000 0.00014 0.00014 2.03151 A41 2.16557 -0.00001 0.00000 -0.00002 -0.00002 2.16555 A42 2.13688 -0.00004 0.00000 -0.00011 -0.00011 2.13677 A43 2.06384 -0.00000 0.00000 -0.00000 -0.00000 2.06383 A44 2.08242 0.00004 0.00000 0.00011 0.00011 2.08253 A45 1.99614 0.00002 0.00000 0.00006 0.00006 1.99619 A46 2.08268 -0.00001 0.00000 -0.00003 -0.00003 2.08265 A47 2.20437 -0.00001 0.00000 -0.00003 -0.00003 2.20434 A48 2.04332 -0.00003 0.00000 -0.00007 -0.00007 2.04325 A49 2.11213 0.00005 0.00000 0.00014 0.00014 2.11227 A50 2.12774 -0.00003 0.00000 -0.00007 -0.00007 2.12767 A51 2.06361 0.00001 0.00000 0.00003 0.00003 2.06364 A52 2.11878 -0.00001 0.00000 -0.00002 -0.00002 2.11876 A53 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A54 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A55 2.14666 0.00005 0.00000 0.00012 0.00012 2.14679 A56 2.21062 -0.00005 0.00000 -0.00013 -0.00013 2.21049 A57 1.92705 -0.00002 0.00000 -0.00005 -0.00005 1.92700 A58 2.10083 0.00007 0.00000 0.00017 0.00017 2.10100 A59 2.25524 -0.00004 0.00000 -0.00011 -0.00011 2.25513 A60 2.06573 -0.00001 0.00000 -0.00003 -0.00003 2.06570 A61 2.08230 -0.00001 0.00000 -0.00003 -0.00003 2.08228 A62 2.13515 0.00002 0.00000 0.00006 0.00006 2.13521 A63 2.12168 -0.00002 0.00000 -0.00004 -0.00004 2.12163 A64 2.09420 -0.00004 0.00000 -0.00009 -0.00009 2.09410 A65 2.06730 0.00005 0.00000 0.00014 0.00014 2.06744 A66 1.99598 0.00000 0.00000 0.00001 0.00001 1.99598 A67 2.12737 -0.00001 0.00000 -0.00002 -0.00002 2.12735 A68 2.15983 0.00001 0.00000 0.00001 0.00001 2.15984 A69 2.11256 0.00000 0.00000 0.00001 0.00001 2.11257 A70 2.10203 -0.00000 0.00000 -0.00001 -0.00001 2.10202 A71 2.06858 -0.00000 0.00000 -0.00000 -0.00000 2.06858 A72 2.11217 0.00001 0.00000 0.00002 0.00002 2.11219 A73 2.07886 0.00001 0.00000 0.00003 0.00003 2.07888 A74 2.09215 -0.00002 0.00000 -0.00005 -0.00005 2.09210 A75 2.09281 -0.00005 0.00000 -0.00012 -0.00012 2.09269 A76 2.09663 0.00004 0.00000 0.00009 0.00009 2.09672 A77 2.09374 0.00001 0.00000 0.00003 0.00003 2.09377 A78 2.09302 -0.00006 0.00000 -0.00015 -0.00015 2.09287 A79 2.09720 0.00002 0.00000 0.00005 0.00005 2.09725 A80 2.09297 0.00004 0.00000 0.00009 0.00009 2.09307 A81 2.08850 0.00004 0.00000 0.00009 0.00009 2.08859 A82 2.09598 0.00004 0.00000 0.00011 0.00011 2.09609 A83 2.09870 -0.00008 0.00000 -0.00020 -0.00020 2.09850 A84 3.13709 0.00035 0.00000 0.00092 0.00092 3.13801 A85 3.12746 0.00091 0.00000 0.00236 0.00236 3.12982 D1 0.00151 0.00041 0.00000 0.00107 0.00107 0.00258 D2 3.10314 0.00036 0.00000 0.00094 0.00094 3.10409 D3 0.00390 -0.00044 0.00000 -0.00113 -0.00113 0.00277 D4 3.13394 -0.00002 0.00000 -0.00006 -0.00006 3.13388 D5 -2.76328 -0.00025 0.00000 -0.00064 -0.00064 -2.76391 D6 -0.68120 -0.00031 0.00000 -0.00081 -0.00081 -0.68201 D7 1.44550 -0.00032 0.00000 -0.00084 -0.00084 1.44466 D8 -3.10095 -0.00010 0.00000 -0.00026 -0.00026 -3.10122 D9 -0.01193 0.00014 0.00000 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0.00000 -0.00032 -0.00032 -3.13656 D28 -0.00789 0.00022 0.00000 0.00057 0.00057 -0.00732 D29 3.13774 0.00003 0.00000 0.00007 0.00007 3.13781 D30 -0.92017 -0.00010 0.00000 -0.00027 -0.00027 -0.92044 D31 1.26159 0.00010 0.00000 0.00026 0.00026 1.26185 D32 -2.97466 -0.00013 0.00000 -0.00033 -0.00033 -2.97499 D33 -2.99730 0.00024 0.00000 0.00063 0.00063 -2.99667 D34 -0.81554 0.00045 0.00000 0.00116 0.00117 -0.81437 D35 1.23140 0.00022 0.00000 0.00057 0.00057 1.23197 D36 1.16903 -0.00027 0.00000 -0.00069 -0.00069 1.16834 D37 -2.93239 -0.00006 0.00000 -0.00016 -0.00016 -2.93255 D38 -0.88546 -0.00029 0.00000 -0.00075 -0.00075 -0.88621 D39 1.13766 0.00001 0.00000 0.00002 0.00002 1.13767 D40 -0.94991 -0.00008 0.00000 -0.00022 -0.00022 -0.95013 D41 -3.04709 0.00001 0.00000 0.00003 0.00003 -3.04705 D42 -3.08834 -0.00033 0.00000 -0.00086 -0.00086 -3.08920 D43 1.10727 -0.00042 0.00000 -0.00109 -0.00109 1.10618 D44 -0.98990 -0.00032 0.00000 -0.00084 -0.00084 -0.99074 D45 -0.98725 0.00022 0.00000 0.00056 0.00056 -0.98669 D46 -3.07482 0.00013 0.00000 0.00033 0.00033 -3.07449 D47 1.11120 0.00022 0.00000 0.00058 0.00058 1.11178 D48 -3.10063 0.00002 0.00000 0.00006 0.00006 -3.10057 D49 0.05479 -0.00006 0.00000 -0.00015 -0.00015 0.05464 D50 1.12396 0.00024 0.00000 0.00063 0.00063 1.12459 D51 -2.00381 0.00017 0.00000 0.00043 0.00043 -2.00338 D52 -0.98560 -0.00026 0.00000 -0.00067 -0.00067 -0.98627 D53 2.16982 -0.00034 0.00000 -0.00088 -0.00088 2.16894 D54 1.12000 -0.00014 0.00000 -0.00036 -0.00036 1.11964 D55 -0.99519 0.00012 0.00000 0.00032 0.00032 -0.99487 D56 -3.07473 -0.00001 0.00000 -0.00002 -0.00002 -3.07475 D57 -1.09443 -0.00039 0.00000 -0.00102 -0.00102 -1.09545 D58 3.07357 -0.00013 0.00000 -0.00034 -0.00034 3.07323 D59 0.99402 -0.00026 0.00000 -0.00067 -0.00067 0.99335 D60 -3.13567 0.00019 0.00000 0.00050 0.00050 -3.13518 D61 1.03232 0.00045 0.00000 0.00117 0.00117 1.03350 D62 -1.04722 0.00032 0.00000 0.00084 0.00084 -1.04638 D63 1.93370 -0.00003 0.00000 -0.00007 -0.00007 1.93363 D64 -1.25345 -0.00008 0.00000 -0.00022 -0.00022 -1.25366 D65 -2.15466 0.00027 0.00000 0.00071 0.00071 -2.15394 D66 0.94139 0.00022 0.00000 0.00057 0.00057 0.94195 D67 -0.09994 -0.00019 0.00000 -0.00050 -0.00050 -0.10044 D68 2.99610 -0.00025 0.00000 -0.00064 -0.00064 2.99546 D69 0.00809 -0.00002 0.00000 -0.00005 -0.00005 0.00804 D70 -3.13087 -0.00010 0.00000 -0.00026 -0.00026 -3.13113 D71 3.13647 0.00006 0.00000 0.00015 0.00015 3.13661 D72 -0.00249 -0.00002 0.00000 -0.00006 -0.00006 -0.00255 D73 3.13480 -0.00001 0.00000 -0.00003 -0.00003 3.13477 D74 0.00446 -0.00007 0.00000 -0.00019 -0.00019 0.00426 D75 0.00602 -0.00008 0.00000 -0.00022 -0.00022 0.00581 D76 -3.12432 -0.00015 0.00000 -0.00038 -0.00038 -3.12469 D77 -3.13974 -0.00001 0.00000 -0.00001 -0.00001 -3.13976 D78 0.00360 -0.00003 0.00000 -0.00007 -0.00007 0.00353 D79 -0.00071 0.00007 0.00000 0.00019 0.00019 -0.00052 D80 -3.14055 0.00005 0.00000 0.00013 0.00013 -3.14042 D81 -0.00623 0.00014 0.00000 0.00035 0.00035 -0.00588 D82 -3.13834 -0.00005 0.00000 -0.00014 -0.00014 -3.13848 D83 3.12399 0.00020 0.00000 0.00051 0.00051 3.12450 D84 -0.00811 0.00001 0.00000 0.00002 0.00002 -0.00809 D85 -0.00842 0.00039 0.00000 0.00102 0.00102 -0.00740 D86 -3.13715 -0.00007 0.00000 -0.00018 -0.00018 -3.13733 D87 3.13410 0.00037 0.00000 0.00095 0.00095 3.13504 D88 0.00536 -0.00010 0.00000 -0.00025 -0.00025 0.00511 D89 -3.09844 -0.00010 0.00000 -0.00026 -0.00026 -3.09870 D90 0.03746 0.00005 0.00000 0.00013 0.00013 0.03759 D91 0.04219 -0.00007 0.00000 -0.00019 -0.00019 0.04200 D92 -3.10510 0.00008 0.00000 0.00020 0.00020 -3.10489 D93 3.13782 0.00012 0.00000 0.00031 0.00031 3.13813 D94 0.00062 -0.00002 0.00000 -0.00004 -0.00004 0.00057 D95 -0.00554 0.00014 0.00000 0.00037 0.00037 -0.00518 D96 3.14044 0.00001 0.00000 0.00001 0.00001 3.14046 D97 -3.13444 -0.00022 0.00000 -0.00057 -0.00057 -3.13500 D98 0.00272 -0.00008 0.00000 -0.00021 -0.00021 0.00251 D99 -0.00223 -0.00003 0.00000 -0.00008 -0.00008 -0.00231 D100 3.13493 0.00011 0.00000 0.00027 0.00027 3.13520 D101 3.14035 0.00006 0.00000 0.00017 0.00017 3.14051 D102 0.00384 0.00001 0.00000 0.00003 0.00003 0.00386 D103 0.00436 -0.00008 0.00000 -0.00022 -0.00022 0.00414 D104 -3.13215 -0.00014 0.00000 -0.00036 -0.00036 -3.13251 D105 -3.14079 -0.00004 0.00000 -0.00010 -0.00010 -3.14090 D106 0.00643 -0.00017 0.00000 -0.00044 -0.00044 0.00599 D107 -0.00471 0.00011 0.00000 0.00028 0.00028 -0.00444 D108 -3.14068 -0.00002 0.00000 -0.00005 -0.00005 -3.14074 D109 -0.00195 0.00004 0.00000 0.00010 0.00010 -0.00184 D110 -3.13984 -0.00003 0.00000 -0.00007 -0.00007 -3.13991 D111 3.13466 0.00009 0.00000 0.00024 0.00024 3.13490 D112 -0.00323 0.00003 0.00000 0.00007 0.00007 -0.00317 D113 0.00265 -0.00008 0.00000 -0.00022 -0.00022 0.00243 D114 -3.13848 -0.00007 0.00000 -0.00017 -0.00017 -3.13865 D115 3.13858 0.00005 0.00000 0.00012 0.00012 3.13869 D116 -0.00256 0.00006 0.00000 0.00016 0.00016 -0.00240 D117 -0.00022 -0.00001 0.00000 -0.00004 -0.00004 -0.00025 D118 -3.14110 -0.00006 0.00000 -0.00015 -0.00015 -3.14126 D119 3.13768 0.00005 0.00000 0.00014 0.00014 3.13782 D120 -0.00320 0.00001 0.00000 0.00002 0.00002 -0.00318 D121 -0.00013 0.00004 0.00000 0.00009 0.00009 -0.00004 D122 3.14075 0.00008 0.00000 0.00021 0.00021 3.14096 D123 3.14100 0.00002 0.00000 0.00005 0.00005 3.14105 D124 -0.00130 0.00006 0.00000 0.00017 0.00017 -0.00113 Item Value Threshold Converged? Maximum Force 0.019289 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.045364 0.001800 NO RMS Displacement 0.003263 0.001200 NO Predicted change in Energy=-8.168694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748543 -1.712117 2.553636 2 9 0 -3.592240 -1.141815 1.743768 3 9 0 -7.053561 -1.229927 -1.422203 4 8 0 -0.921543 0.302310 -1.308319 5 7 0 -2.153925 2.078788 0.710556 6 7 0 1.555174 -1.007283 0.219206 7 7 0 -1.854742 2.794277 -0.407909 8 7 0 -3.391073 3.885667 0.828379 9 7 0 8.691352 0.916113 -1.611490 10 6 0 -1.590154 -0.199698 -0.164014 11 6 0 -0.892950 -1.553279 0.236787 12 6 0 -1.463370 0.824114 0.997517 13 6 0 -3.076266 -0.473228 -0.486840 14 6 0 -0.814576 -2.522809 -0.956026 15 6 0 0.478153 -1.367840 0.846272 16 6 0 -3.997371 -0.928000 0.457838 17 6 0 -3.572381 -0.286088 -1.781738 18 6 0 2.664133 -0.969518 1.045046 19 6 0 -5.329197 -1.188771 0.180313 20 6 0 -4.903070 -0.529279 -2.114235 21 6 0 -3.066833 2.751353 1.434351 22 6 0 2.413817 -1.327745 2.346454 23 6 0 -5.754601 -0.978738 -1.120431 24 6 0 3.967199 -0.566733 0.486048 25 6 0 -2.627898 3.862745 -0.294821 26 6 0 5.134059 -0.560919 1.270070 27 6 0 4.064441 -0.182674 -0.861715 28 6 0 6.353595 -0.181520 0.733208 29 6 0 5.279841 0.199481 -1.410192 30 6 0 6.435870 0.202945 -0.615372 31 6 0 7.690376 0.594237 -1.172930 32 1 0 -1.527174 -2.001038 1.003156 33 1 0 -0.408131 1.048492 1.156345 34 1 0 -1.884093 0.428051 1.918678 35 1 0 -0.183107 -2.115658 -1.744486 36 1 0 -1.808512 -2.718821 -1.361648 37 1 0 -0.389018 -3.473826 -0.628624 38 1 0 -1.090409 1.260914 -1.361791 39 1 0 -2.888052 0.050264 -2.548313 40 1 0 -6.001244 -1.539351 0.952073 41 1 0 -5.268396 -0.381596 -3.122205 42 1 0 -3.461005 2.385236 2.369604 43 1 0 3.093102 -1.378393 3.182091 44 1 0 -2.635684 4.642433 -1.041055 45 1 0 5.097435 -0.859023 2.310139 46 1 0 3.173294 -0.182502 -1.474333 47 1 0 7.243378 -0.183976 1.350066 48 1 0 5.338416 0.495561 -2.450134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452362 0.000000 3 F 8.769985 4.691682 0.000000 4 O 4.664955 4.305038 6.321579 0.000000 5 N 5.117835 3.675400 6.285117 2.958124 0.000000 6 N 2.568464 5.370126 8.766648 3.191002 4.850018 7 N 5.987940 4.810554 6.652123 2.809180 1.361028 8 N 7.172735 5.114097 6.681934 4.848144 2.192995 9 N 9.345805 12.898816 15.891621 9.637241 11.151850 10 C 3.891341 2.921569 5.700283 1.417211 2.504838 11 C 2.843856 3.118727 6.388266 2.414826 3.873814 12 C 3.707631 2.992299 6.428403 2.425435 1.460624 13 C 5.040685 2.385131 4.155283 2.432923 2.966017 14 C 3.926613 4.112353 6.388567 2.849009 5.074057 15 C 1.762592 4.174288 7.867128 3.064443 4.338836 16 C 5.246991 1.365088 3.600835 3.754157 3.535949 17 C 6.284856 3.627927 3.624736 2.756316 3.717013 18 C 2.548878 6.297626 10.029392 4.473583 5.711195 19 C 6.545646 2.337439 2.354396 4.885362 4.586987 20 C 7.424881 4.120396 2.365254 4.146516 4.726442 21 C 5.977664 3.940629 6.317001 4.257031 1.345222 22 C 1.721570 6.039082 10.190367 5.209518 5.928314 23 C 7.505165 3.592498 1.357004 5.003482 5.066147 24 C 3.993315 7.684900 11.204392 5.279658 6.672132 25 C 7.112886 5.489210 6.840526 4.076214 2.101888 26 C 4.712276 8.758431 12.499359 6.638040 7.771475 27 C 4.999899 8.144523 11.181272 5.029384 6.801053 28 C 6.088783 10.043058 13.619720 7.571629 8.802693 29 C 6.316549 9.511065 12.415964 6.203073 7.955517 30 C 6.786439 10.389269 13.589292 7.390642 8.891651 31 C 8.209482 11.782123 14.858445 8.617929 10.132210 32 H 2.768818 2.356113 6.084237 3.318903 4.138045 33 H 3.303223 3.909100 7.483438 2.625823 2.075581 34 H 3.451704 2.326551 6.374463 3.369840 2.063324 35 H 4.416409 4.973778 6.934806 2.565560 5.244496 36 H 4.783454 3.913086 5.452615 3.149094 5.237403 37 H 3.811095 4.618132 7.076792 3.873599 5.978279 38 H 5.248926 4.655831 6.462749 0.974831 2.468726 39 H 6.508510 4.509866 4.500942 2.338433 3.908206 40 H 6.939344 2.566733 2.615396 5.857000 5.286882 41 H 8.377888 5.202416 2.607007 4.759521 5.517561 42 H 5.877284 3.584548 6.352453 4.930980 2.134200 43 H 2.450159 6.842406 11.143443 6.253472 6.752176 44 H 8.047056 6.490591 7.358501 4.674010 3.142054 45 H 4.438459 8.712703 12.716708 7.118289 7.985714 46 H 4.944054 7.553072 10.280486 4.126778 6.185987 47 H 6.779873 10.884993 14.600752 8.600548 9.687022 48 H 7.139922 10.001321 12.553686 6.366174 8.284428 6 7 8 9 10 6 N 0.000000 7 N 5.145158 0.000000 8 N 6.984083 2.253854 0.000000 9 N 7.614193 10.779434 12.678967 0.000000 10 C 3.269883 3.015523 4.573660 10.442681 0.000000 11 C 2.508332 4.499102 6.014378 10.068409 1.574458 12 C 3.615437 2.451517 3.621845 10.484930 1.553519 13 C 4.715289 3.489260 4.563865 11.902602 1.545174 14 C 3.048558 5.445528 7.133793 10.130079 2.574033 15 C 1.297377 4.933414 6.524612 8.872073 2.581303 16 C 5.558236 4.381293 4.865829 12.987939 2.590718 17 C 5.551191 3.785015 4.924340 12.323693 2.560023 18 C 1.383195 6.057842 7.764361 6.851289 4.489255 19 C 6.886873 5.318131 5.470487 14.290448 3.882946 20 C 6.883484 4.821813 5.516961 13.680286 3.858419 21 C 6.080038 2.205658 1.326274 12.284143 3.666614 22 C 2.316279 6.542031 7.948646 7.752913 4.858675 23 C 7.431571 5.472863 5.748614 14.577968 4.343300 24 C 2.466405 6.781632 8.607277 5.377371 5.607269 25 C 6.440457 1.323701 1.358139 11.770373 4.194934 26 C 3.756591 7.931978 9.625233 4.810337 6.884920 27 C 2.853908 6.641152 8.659822 4.814333 5.697501 28 C 4.896011 8.805356 10.559812 3.488197 7.994278 29 C 4.240798 7.657663 9.684210 3.491775 6.993507 30 C 5.097290 8.688630 10.593190 2.566721 8.048783 31 C 6.491811 9.825208 11.731891 1.139251 9.368911 32 H 3.332115 5.009336 6.177214 10.943693 2.147342 33 H 2.993159 2.754512 4.129779 9.512046 2.167604 34 H 4.095966 3.318568 3.926175 11.159763 2.195012 35 H 2.847139 5.356142 7.275066 9.378984 2.854571 36 H 4.091802 5.595177 7.135824 11.114059 2.797854 37 H 3.253081 6.440976 8.080676 10.133642 3.518309 38 H 3.826666 1.960943 4.120587 9.791020 1.953920 39 H 5.340396 3.630243 5.134724 11.649461 2.726151 40 H 7.610496 6.150070 6.021554 15.115341 4.743210 41 H 7.623491 5.395054 6.110727 14.101094 4.723711 42 H 6.426153 3.234497 2.152106 12.871954 4.074455 43 H 3.358814 7.401379 8.677258 7.719040 5.875255 44 H 7.146386 2.103908 2.153623 11.937864 5.030762 45 H 4.116017 8.310664 9.836792 5.607720 7.161005 46 H 2.483274 5.939664 8.058747 5.628030 4.940412 47 H 5.857675 9.733255 11.398496 3.475290 8.962365 48 H 4.867940 7.822806 9.921968 3.481719 7.329039 11 12 13 14 15 11 C 0.000000 12 C 2.560486 0.000000 13 C 2.541066 2.547125 0.000000 14 C 1.539134 3.929269 3.088067 0.000000 15 C 1.511880 2.932072 3.900181 2.500676 0.000000 16 C 3.174472 3.127670 1.395590 3.830485 4.513829 17 C 3.586024 3.661248 1.399254 3.645574 4.948075 18 C 3.694171 4.500628 5.961976 4.303304 2.230848 19 C 4.451556 4.434428 2.456175 4.842801 5.848152 20 C 4.759932 4.831792 2.447196 4.693761 6.198818 21 C 4.968882 2.544832 3.753530 6.213159 5.466307 22 C 3.928901 4.634944 6.236887 4.770438 2.449276 23 C 5.080137 5.113770 2.798295 5.178323 6.547254 24 C 4.965526 5.629132 7.110953 5.363878 3.597912 25 C 5.711915 3.501363 4.363320 6.670879 6.189399 26 C 6.194940 6.746752 8.396658 6.647614 4.744280 27 C 5.259371 5.918366 7.156441 5.412017 4.145274 28 C 7.391926 7.885816 9.512932 7.727731 5.995078 29 C 6.624806 7.187358 8.433839 6.690221 5.532118 30 C 7.584332 8.086115 9.537005 7.753371 6.332311 31 C 8.959498 9.410353 10.841161 9.060753 7.742292 32 H 1.090894 2.825878 2.637040 2.149054 2.108765 33 H 2.801758 1.090459 3.483480 4.169113 2.592355 34 H 2.781509 1.087387 2.831978 4.256215 3.155231 35 H 2.178438 4.218994 3.556631 1.089126 2.776422 36 H 2.179848 4.270500 2.723083 1.091264 3.453823 37 H 2.165960 4.719200 4.030508 1.092119 2.713389 38 H 3.242549 2.428216 2.777844 3.815401 3.774423 39 H 3.782667 3.898907 2.135214 3.668158 4.986538 40 H 5.158149 5.116673 3.429663 5.613337 6.482530 41 H 5.639166 5.736207 3.429137 5.395705 7.052964 42 H 5.162917 2.882754 4.059324 6.492480 5.650051 43 H 4.959234 5.512243 7.234741 5.805484 3.506297 44 H 6.561772 4.484380 5.164422 7.393535 7.027187 45 H 6.376950 6.899281 8.647619 6.956141 4.872327 46 H 4.619665 5.349950 6.333772 4.652826 3.748869 47 H 8.325516 8.772001 10.485845 8.701657 6.886481 48 H 7.088527 7.632728 8.694823 7.014430 6.161226 16 17 18 19 20 16 C 0.000000 17 C 2.368200 0.000000 18 C 6.687464 6.881271 0.000000 19 C 1.385201 2.784041 8.042957 0.000000 20 C 2.755872 1.392993 8.212030 2.425173 0.000000 21 C 3.918816 4.452511 6.844006 4.713330 5.169795 22 C 6.695521 7.345855 1.372825 8.041502 8.606517 23 C 2.362491 2.383102 8.692782 1.384564 1.383750 24 C 7.972809 7.878253 1.474006 9.322198 9.243622 25 C 5.039166 4.507304 7.290515 5.748094 5.270346 26 C 9.174829 9.229906 2.513588 10.538572 10.592379 27 C 8.203020 7.692736 2.493135 9.504656 9.061192 28 C 10.381501 10.240160 3.785540 11.739160 11.616427 29 C 9.530342 8.873311 3.773152 10.817053 10.233203 30 C 10.549092 10.087847 4.284583 11.873786 11.460991 31 C 11.898742 11.313502 5.712081 13.210589 12.678456 32 H 2.747846 3.857404 4.316578 3.973944 4.825027 33 H 4.156571 4.519504 3.677439 5.493167 5.778455 34 H 2.904974 4.129575 4.837643 4.183871 5.127874 35 H 4.561730 3.851739 4.147517 5.571913 4.993132 36 H 3.362838 3.034123 5.371851 4.136898 3.864812 37 H 4.547729 4.650284 4.288876 5.502838 5.590533 38 H 4.068517 2.954616 4.986409 5.132871 4.278709 39 H 3.350304 1.081238 6.691707 3.865203 2.141166 40 H 2.152562 3.865717 8.684591 1.081743 3.410055 41 H 3.838069 2.163895 8.979791 3.400272 1.082255 42 H 3.862650 4.937815 7.108174 4.588754 5.538841 43 H 7.609153 8.382206 2.217691 8.943251 9.628646 44 H 5.927107 5.071127 7.995866 6.538325 5.747988 45 H 9.281771 9.604032 2.744746 10.647044 10.940472 46 H 7.463746 6.753470 2.688105 8.720252 8.109093 47 H 11.300624 11.260519 4.656136 12.666791 12.635539 48 H 9.881283 8.969951 4.638376 11.115493 10.298114 21 22 23 24 25 21 C 0.000000 22 C 6.892641 0.000000 23 C 5.259714 8.880549 0.000000 24 C 7.834958 2.540324 9.862247 0.000000 25 C 2.101878 7.703013 5.822187 7.982815 0.000000 26 C 8.846059 3.024292 11.155805 1.405805 9.070042 27 C 8.045837 3.785247 9.854655 1.404786 7.840548 28 C 9.891299 4.408882 12.275176 2.429890 9.903542 29 C 9.179893 4.965773 11.100949 2.430193 8.786119 30 C 10.049732 5.224207 12.258020 2.810670 9.780020 31 C 11.276906 6.627379 13.536780 4.238173 10.859144 32 H 5.014150 4.217722 4.840027 5.701996 6.105759 33 H 3.169498 3.876371 6.154520 4.711874 3.866946 34 H 2.651638 4.662385 5.118210 6.105705 4.153306 35 H 6.489120 4.909237 5.720453 4.959787 6.619655 36 H 6.270868 5.789056 4.319455 6.434617 6.717628 37 H 7.083743 4.616561 5.937745 5.354466 7.677843 38 H 3.734444 5.721174 5.179670 5.686316 3.204969 39 H 4.815543 7.346256 3.363747 7.522134 4.436318 40 H 5.220489 8.532428 2.161109 10.026616 6.489749 41 H 5.951844 9.477226 2.144778 9.917155 5.742888 42 H 1.078940 6.949841 5.362578 8.212193 3.158522 43 H 7.619330 1.078092 9.846485 2.948132 8.502252 44 H 3.144790 8.521485 6.428959 8.547836 1.079277 45 H 8.969788 2.724486 11.381996 2.165682 9.421342 46 H 7.483791 4.060394 8.970315 2.149653 7.170014 47 H 10.720248 5.062180 13.254527 3.409748 10.794615 48 H 9.530269 5.906351 11.269281 3.410260 8.913218 26 27 28 29 30 26 C 0.000000 27 C 2.414883 0.000000 28 C 1.385435 2.789984 0.000000 29 C 2.789850 1.387108 2.427401 0.000000 30 C 2.415179 2.415174 1.404724 1.402909 0.000000 31 C 3.719864 3.721270 2.454006 2.454140 1.427503 32 H 6.820353 6.168496 8.092591 7.549966 8.419456 33 H 5.772262 5.058876 6.885703 6.297694 7.119991 34 H 7.117107 6.594590 8.344843 7.902883 8.700222 35 H 6.306902 4.749460 7.253159 5.942678 7.103638 36 H 7.731867 6.416661 8.800358 7.665741 8.778580 37 H 6.526442 5.542500 7.626054 6.800000 7.752285 38 H 6.999269 5.376476 7.866564 6.458255 7.636839 39 H 8.905496 7.157935 9.809696 8.248155 9.523398 40 H 11.182729 10.317384 12.431157 11.656188 12.655998 41 H 11.293153 9.604750 12.246424 10.702053 11.983979 42 H 9.152264 8.583002 10.275816 9.770709 10.565065 43 H 2.913691 4.327310 4.249747 5.325465 5.300514 44 H 9.632501 8.258661 10.354982 9.084691 10.108578 45 H 1.082568 3.403702 2.126890 3.872282 3.387890 46 H 3.394045 1.081407 3.871376 2.141860 3.395701 47 H 2.144228 3.872677 1.082698 3.409039 2.159797 48 H 3.872703 2.146180 3.409208 1.082855 2.157866 31 32 33 34 35 31 C 0.000000 32 H 9.820083 0.000000 33 H 8.439057 3.251978 0.000000 34 H 10.062610 2.620314 1.773292 0.000000 35 H 8.346373 3.060913 4.298523 4.773110 0.000000 36 H 10.061850 2.487300 4.742784 4.546323 1.775475 37 H 9.062120 2.475320 4.861876 4.893735 1.769793 38 H 8.808082 4.052662 2.617563 3.476360 3.517227 39 H 10.681326 4.321199 4.568474 4.593982 3.557258 40 H 14.018855 4.498119 6.166164 4.664326 6.438500 41 H 13.140841 5.799822 6.631238 6.125320 5.546643 42 H 11.836829 4.984605 3.546678 2.553539 6.923034 43 H 6.632677 5.146104 4.717207 5.443520 5.962236 44 H 11.092015 7.038701 4.765183 5.204414 7.223693 45 H 4.578982 6.848200 5.939790 7.109960 6.775193 46 H 4.593277 5.615997 4.611118 6.120658 3.882719 47 H 2.677859 8.963518 7.752554 9.165622 8.274076 48 H 2.678191 8.080504 6.806998 8.441310 6.148464 36 37 38 39 40 36 H 0.000000 37 H 1.767008 0.000000 38 H 4.044003 4.842235 0.000000 39 H 3.200221 4.727535 2.470835 0.000000 40 H 4.931882 6.143116 6.108335 4.946872 0.000000 41 H 4.531333 6.291912 4.822082 2.486341 4.298511 42 H 6.534858 7.263269 4.561484 5.474146 4.885140 43 H 6.816753 5.571135 6.716738 8.405521 9.365149 44 H 7.414516 8.431564 3.731678 4.839786 7.315327 45 H 8.039463 6.750903 7.501108 9.391452 11.202137 46 H 5.591422 4.923221 4.502808 6.160157 9.586482 47 H 9.783432 8.543524 8.882223 10.858090 13.319740 48 H 7.911740 7.202599 6.565062 8.239096 12.012650 41 42 43 44 45 41 H 0.000000 42 H 6.409523 0.000000 43 H 10.519144 7.601404 0.000000 44 H 6.041790 4.172372 9.322247 0.000000 45 H 11.712760 9.152904 2.246641 10.064673 0.000000 46 H 8.603328 8.085978 4.808208 7.563858 4.299096 47 H 13.288520 11.055502 4.691241 11.252002 2.445916 48 H 10.664217 10.209336 6.346266 9.097709 4.955116 46 47 48 46 H 0.000000 47 H 4.954071 0.000000 48 H 2.469759 4.304902 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2676506 0.0616713 0.0587823 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 3072.2336191892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.12D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000440 -0.000269 0.000177 Rot= 1.000000 -0.000031 0.000007 0.000018 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2636 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1647 1443. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82399816 A.U. after 12 cycles NFock= 12 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 0.000057449 -0.000632259 -0.000196821 2 9 0.000018653 0.000033619 -0.000020616 3 9 -0.000052498 0.000196996 0.000046884 4 8 0.000606653 0.000203805 0.000242301 5 7 0.001106487 0.000725229 0.000612407 6 7 0.000063875 -0.000215685 -0.000022377 7 7 -0.000144106 -0.000055165 -0.000069329 8 7 -0.000290831 -0.000177319 -0.000172902 9 7 0.037829946 0.011750107 -0.016800055 10 6 -0.001347267 -0.001037975 0.001631037 11 6 -0.000205156 0.001643699 -0.001605768 12 6 -0.000087249 0.000129376 -0.000849852 13 6 0.000165283 0.000105968 -0.000616645 14 6 0.000235990 -0.000751608 0.000582745 15 6 -0.000163507 -0.000144574 0.000551159 16 6 0.000012910 -0.000056036 0.000050102 17 6 -0.000037670 0.000127309 0.000012528 18 6 -0.000025713 -0.000027300 0.000066606 19 6 -0.000029133 0.000207213 0.000089016 20 6 0.000080255 -0.000410927 -0.000071707 21 6 -0.000591331 -0.000481735 -0.000376183 22 6 -0.000196209 0.000833399 0.000192887 23 6 0.000052430 -0.000145092 -0.000044268 24 6 0.000290302 -0.000665195 -0.000255358 25 6 0.000206385 0.000141289 0.000151475 26 6 -0.000243657 0.000005880 0.000020019 27 6 -0.000269906 0.000496874 0.000326896 28 6 0.000064662 0.000016413 -0.000614318 29 6 0.000539366 -0.000044948 0.000278984 30 6 -0.001086178 -0.000693811 0.000358183 31 6 -0.036945527 -0.011055663 0.016563265 32 1 0.000614874 -0.000506159 0.000258115 33 1 0.000046076 -0.000220485 -0.000042896 34 1 0.000177921 0.000198804 0.000183867 35 1 -0.000201909 0.000100035 -0.000121465 36 1 0.000021766 0.000242061 -0.000202539 37 1 -0.000027834 0.000021308 0.000034280 38 1 -0.000394507 -0.000091691 -0.000278642 39 1 -0.000042813 0.000210810 0.000058953 40 1 -0.000007716 -0.000067621 -0.000037842 41 1 -0.000013807 0.000062506 0.000014183 42 1 0.000144608 0.000128754 0.000114355 43 1 0.000048501 -0.000079275 -0.000052344 44 1 0.000029521 0.000015444 0.000019381 45 1 -0.000054724 0.000111707 0.000044446 46 1 0.000012746 -0.000153798 -0.000031490 47 1 0.000023248 0.000038689 0.000013731 48 1 0.000009341 -0.000032976 -0.000034391 ------------------------------------------------------------------- Cartesian Forces: Max 0.037829946 RMS 0.005025309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043024939 RMS 0.002673100 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 ITU= 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)= 0.00317016 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000192 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 3.33082 -0.00005 0.00000 -0.00006 -0.00006 3.33075 R2 3.25330 0.00005 0.00000 0.00006 0.00006 3.25336 R3 2.57964 -0.00002 0.00000 -0.00002 -0.00002 2.57962 R4 2.56437 0.00000 0.00000 0.00000 0.00000 2.56437 R5 2.67814 0.00017 0.00000 0.00020 0.00020 2.67834 R6 1.84216 -0.00001 0.00000 -0.00001 -0.00001 1.84216 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.76018 -0.00001 0.00000 -0.00001 -0.00001 2.76017 R9 2.54210 0.00000 0.00000 0.00000 0.00000 2.54210 R10 2.45169 0.00005 0.00000 0.00006 0.00006 2.45174 R11 2.61386 0.00002 0.00000 0.00002 0.00002 2.61388 R12 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R13 2.50629 0.00000 0.00000 0.00000 0.00000 2.50630 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97529 -0.00020 0.00000 -0.00023 -0.00023 2.97506 R17 2.93573 -0.00002 0.00000 -0.00002 -0.00002 2.93571 R18 2.91996 -0.00008 0.00000 -0.00009 -0.00009 2.91986 R19 2.90854 0.00001 0.00000 0.00002 0.00002 2.90856 R20 2.85704 0.00007 0.00000 0.00008 0.00008 2.85711 R21 2.06149 0.00003 0.00000 0.00004 0.00004 2.06153 R22 2.06067 -0.00001 0.00000 -0.00001 -0.00001 2.06066 R23 2.05486 0.00001 0.00000 0.00002 0.00002 2.05488 R24 2.63728 0.00001 0.00000 0.00001 0.00001 2.63729 R25 2.64421 -0.00001 0.00000 -0.00001 -0.00001 2.64419 R26 2.05815 0.00001 0.00000 0.00001 0.00001 2.05816 R27 2.06219 0.00001 0.00000 0.00001 0.00001 2.06220 R28 2.06381 -0.00002 0.00000 -0.00002 -0.00002 2.06379 R29 2.61765 -0.00001 0.00000 -0.00001 -0.00001 2.61764 R30 2.63238 0.00001 0.00000 0.00001 0.00001 2.63238 R31 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R32 2.59426 -0.00002 0.00000 -0.00002 -0.00002 2.59424 R33 2.78547 0.00013 0.00000 0.00015 0.00015 2.78562 R34 2.61645 0.00001 0.00000 0.00001 0.00001 2.61646 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61491 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03730 -0.00001 0.00000 -0.00001 -0.00001 2.03729 R40 2.65659 -0.00016 0.00000 -0.00019 -0.00019 2.65640 R41 2.65466 -0.00015 0.00000 -0.00018 -0.00018 2.65448 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61809 0.00023 0.00000 0.00027 0.00027 2.61836 R44 2.04576 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65454 -0.00041 0.00000 -0.00048 -0.00048 2.65407 R48 2.04600 0.00003 0.00000 0.00003 0.00003 2.04603 R49 2.65111 -0.00041 0.00000 -0.00048 -0.00048 2.65064 R50 2.04630 0.00002 0.00000 0.00003 0.00003 2.04633 R51 2.69759 0.00106 0.00000 0.00123 0.00123 2.69882 A1 1.55900 0.00000 0.00000 0.00000 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-3.07449 0.00010 0.00000 0.00011 0.00011 -3.07438 D47 1.11178 0.00019 0.00000 0.00022 0.00022 1.11200 D48 -3.10057 0.00001 0.00000 0.00002 0.00002 -3.10056 D49 0.05464 -0.00006 0.00000 -0.00007 -0.00007 0.05458 D50 1.12459 0.00021 0.00000 0.00024 0.00024 1.12483 D51 -2.00338 0.00013 0.00000 0.00015 0.00015 -2.00322 D52 -0.98627 -0.00022 0.00000 -0.00026 -0.00026 -0.98653 D53 2.16894 -0.00029 0.00000 -0.00034 -0.00034 2.16860 D54 1.11964 -0.00011 0.00000 -0.00013 -0.00013 1.11951 D55 -0.99487 0.00012 0.00000 0.00014 0.00014 -0.99473 D56 -3.07475 0.00001 0.00000 0.00001 0.00001 -3.07474 D57 -1.09545 -0.00035 0.00000 -0.00040 -0.00040 -1.09585 D58 3.07323 -0.00012 0.00000 -0.00014 -0.00014 3.07309 D59 0.99335 -0.00023 0.00000 -0.00027 -0.00027 0.99308 D60 -3.13518 0.00017 0.00000 0.00019 0.00019 -3.13498 D61 1.03350 0.00040 0.00000 0.00046 0.00046 1.03396 D62 -1.04638 0.00028 0.00000 0.00033 0.00033 -1.04605 D63 1.93363 -0.00004 0.00000 -0.00004 -0.00004 1.93358 D64 -1.25366 -0.00008 0.00000 -0.00009 -0.00009 -1.25376 D65 -2.15394 0.00024 0.00000 0.00027 0.00027 -2.15367 D66 0.94195 0.00019 0.00000 0.00022 0.00022 0.94218 D67 -0.10044 -0.00017 0.00000 -0.00020 -0.00020 -0.10064 D68 2.99546 -0.00022 0.00000 -0.00025 -0.00025 2.99521 D69 0.00804 -0.00002 0.00000 -0.00002 -0.00002 0.00801 D70 -3.13113 -0.00009 0.00000 -0.00011 -0.00011 -3.13123 D71 3.13661 0.00005 0.00000 0.00006 0.00006 3.13667 D72 -0.00255 -0.00002 0.00000 -0.00003 -0.00003 -0.00258 D73 3.13477 -0.00001 0.00000 -0.00001 -0.00001 3.13476 D74 0.00426 -0.00007 0.00000 -0.00008 -0.00008 0.00419 D75 0.00581 -0.00008 0.00000 -0.00009 -0.00009 0.00572 D76 -3.12469 -0.00014 0.00000 -0.00016 -0.00016 -3.12485 D77 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D78 0.00353 -0.00002 0.00000 -0.00003 -0.00003 0.00350 D79 -0.00052 0.00007 0.00000 0.00008 0.00008 -0.00045 D80 -3.14042 0.00004 0.00000 0.00005 0.00005 -3.14037 D81 -0.00588 0.00013 0.00000 0.00015 0.00015 -0.00574 D82 -3.13848 -0.00005 0.00000 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3.13531 D101 3.14051 0.00006 0.00000 0.00007 0.00007 3.14058 D102 0.00386 0.00001 0.00000 0.00001 0.00001 0.00387 D103 0.00414 -0.00008 0.00000 -0.00009 -0.00009 0.00405 D104 -3.13251 -0.00013 0.00000 -0.00015 -0.00015 -3.13266 D105 -3.14090 -0.00004 0.00000 -0.00004 -0.00004 -3.14094 D106 0.00599 -0.00016 0.00000 -0.00018 -0.00018 0.00581 D107 -0.00444 0.00010 0.00000 0.00012 0.00012 -0.00432 D108 -3.14074 -0.00002 0.00000 -0.00002 -0.00002 -3.14076 D109 -0.00184 0.00003 0.00000 0.00004 0.00004 -0.00180 D110 -3.13991 -0.00003 0.00000 -0.00003 -0.00003 -3.13994 D111 3.13490 0.00008 0.00000 0.00010 0.00010 3.13500 D112 -0.00317 0.00002 0.00000 0.00003 0.00003 -0.00314 D113 0.00243 -0.00008 0.00000 -0.00009 -0.00009 0.00235 D114 -3.13865 -0.00006 0.00000 -0.00007 -0.00007 -3.13873 D115 3.13869 0.00005 0.00000 0.00005 0.00005 3.13875 D116 -0.00240 0.00006 0.00000 0.00007 0.00007 -0.00233 D117 -0.00025 -0.00001 0.00000 -0.00001 -0.00001 -0.00027 D118 -3.14126 -0.00005 0.00000 -0.00006 -0.00006 -3.14131 D119 3.13782 0.00005 0.00000 0.00006 0.00006 3.13788 D120 -0.00318 0.00001 0.00000 0.00001 0.00001 -0.00317 D121 -0.00004 0.00003 0.00000 0.00003 0.00003 -0.00000 D122 3.14096 0.00007 0.00000 0.00008 0.00008 3.14104 D123 3.14105 0.00002 0.00000 0.00002 0.00002 3.14107 D124 -0.00113 0.00006 0.00000 0.00007 0.00007 -0.00107 Item Value Threshold Converged? Maximum Force 0.043025 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.044594 0.001800 NO RMS Displacement 0.003170 0.001200 NO Predicted change in Energy=-2.770386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747749 -1.712950 2.553636 2 9 0 -3.592938 -1.141897 1.743786 3 9 0 -7.054425 -1.229051 -1.422063 4 8 0 -0.922132 0.301870 -1.308114 5 7 0 -2.154068 2.078666 0.710530 6 7 0 1.554632 -1.007697 0.219440 7 7 0 -1.854879 2.794061 -0.407991 8 7 0 -3.391302 3.885505 0.828138 9 7 0 8.714950 0.923103 -1.621350 10 6 0 -1.590881 -0.200116 -0.163751 11 6 0 -0.893614 -1.553606 0.236770 12 6 0 -1.463769 0.823876 0.997573 13 6 0 -3.076950 -0.473354 -0.486792 14 6 0 -0.815286 -2.523208 -0.955999 15 6 0 0.477508 -1.368312 0.846355 16 6 0 -3.998114 -0.928005 0.457895 17 6 0 -3.573027 -0.286022 -1.781668 18 6 0 2.663498 -0.969848 1.045422 19 6 0 -5.330004 -1.188464 0.180404 20 6 0 -4.903757 -0.529028 -2.114153 21 6 0 -3.067044 2.751253 1.434219 22 6 0 2.412958 -1.327965 2.346805 23 6 0 -5.755365 -0.978314 -1.120340 24 6 0 3.966716 -0.567062 0.486566 25 6 0 -2.627966 3.862586 -0.294951 26 6 0 5.133395 -0.561036 1.270678 27 6 0 4.064251 -0.183036 -0.861087 28 6 0 6.353072 -0.181526 0.733850 29 6 0 5.279903 0.199165 -1.409334 30 6 0 6.435611 0.202795 -0.614492 31 6 0 7.690716 0.594398 -1.172154 32 1 0 -1.527497 -2.001704 1.003250 33 1 0 -0.408452 1.047952 1.156280 34 1 0 -1.884461 0.428125 1.918891 35 1 0 -0.184033 -2.115993 -1.744605 36 1 0 -1.809258 -2.719191 -1.361565 37 1 0 -0.389630 -3.474170 -0.628603 38 1 0 -1.091122 1.260437 -1.361762 39 1 0 -2.888669 0.050385 -2.548190 40 1 0 -6.002147 -1.538916 0.952138 41 1 0 -5.269097 -0.381155 -3.122090 42 1 0 -3.461260 2.385239 2.369493 43 1 0 3.092160 -1.378591 3.182505 44 1 0 -2.635693 4.642240 -1.041222 45 1 0 5.096630 -0.858981 2.310798 46 1 0 3.173254 -0.183006 -1.473930 47 1 0 7.242768 -0.183803 1.350864 48 1 0 5.338669 0.495169 -2.449302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452362 0.000000 3 F 8.770078 4.691704 0.000000 4 O 4.664881 4.304853 6.321529 0.000000 5 N 5.118001 3.675594 6.285097 2.957971 0.000000 6 N 2.568445 5.370207 8.766950 3.191042 4.849872 7 N 5.988160 4.810692 6.651996 2.809138 1.361027 8 N 7.172990 5.114082 6.681359 4.847970 2.193000 9 N 9.373130 12.925652 15.916805 9.662163 11.176249 10 C 3.891279 2.921281 5.700208 1.417315 2.504874 11 C 2.843823 3.118807 6.388479 2.414595 3.873834 12 C 3.707780 2.992400 6.428420 2.425294 1.460618 13 C 5.040746 2.385094 4.155252 2.432855 2.966158 14 C 3.926466 4.112446 6.388968 2.848941 5.074140 15 C 1.762559 4.174348 7.867346 3.064349 4.338812 16 C 5.247045 1.365076 3.600821 3.754071 3.536156 17 C 6.284910 3.627912 3.624742 2.756286 3.717020 18 C 2.548922 6.297643 10.029641 4.473605 5.710913 19 C 6.545716 2.337462 2.354395 4.885296 4.587127 20 C 7.424920 4.120382 2.365248 4.146496 4.726488 21 C 5.977863 3.940687 6.316675 4.256819 1.345223 22 C 1.721602 6.038960 10.190461 5.209378 5.927922 23 C 7.505217 3.592502 1.357006 5.003425 5.066216 24 C 3.993443 7.685012 11.204760 5.279844 6.671883 25 C 7.113122 5.489305 6.840226 4.076159 2.101891 26 C 4.712407 8.758431 12.499602 6.638086 7.771030 27 C 5.000016 8.144773 11.181851 5.029809 6.800938 28 C 6.089050 10.043177 13.620068 7.571782 8.802298 29 C 6.316782 9.511463 12.416748 6.203711 7.955518 30 C 6.786670 10.389489 13.589828 7.391029 8.891409 31 C 8.210369 11.782966 14.859563 8.618887 10.132488 32 H 2.768360 2.356631 6.084906 3.318934 4.138562 33 H 3.303329 3.909162 7.483419 2.625594 2.075630 34 H 3.451903 2.326912 6.374695 3.369805 2.063277 35 H 4.416508 4.973769 6.934911 2.565420 5.244415 36 H 4.783263 3.913129 5.453069 3.149072 5.237547 37 H 3.810797 4.618323 7.077403 3.873470 5.978336 38 H 5.249078 4.655612 6.462366 0.974826 2.468551 39 H 6.508572 4.509833 4.500961 2.338440 3.908045 40 H 6.939466 2.566831 2.615365 5.856944 5.287059 41 H 8.377946 5.202402 2.606994 4.759531 5.517526 42 H 5.877484 3.584625 6.352152 4.930760 2.134221 43 H 2.450212 6.842257 11.143501 6.253331 6.751755 44 H 8.047305 6.490672 7.358145 4.674006 3.142055 45 H 4.438581 8.712643 12.716892 7.118258 7.985189 46 H 4.944197 7.553444 10.281164 4.127322 6.186063 47 H 6.780134 10.885075 14.601075 8.600676 9.686553 48 H 7.140149 10.001779 12.554559 6.366892 8.284510 6 7 8 9 10 6 N 0.000000 7 N 5.145076 0.000000 8 N 6.983997 2.253854 0.000000 9 N 7.641115 10.802500 12.701856 0.000000 10 C 3.270058 3.015700 4.573583 10.468829 0.000000 11 C 2.508431 4.499106 6.014324 10.095107 1.574336 12 C 3.615369 2.451573 3.621832 10.510705 1.553509 13 C 4.715489 3.489365 4.563717 11.928378 1.545126 14 C 3.048761 5.445587 7.133765 10.156040 2.574094 15 C 1.297406 4.933433 6.524616 8.899191 2.581323 16 C 5.558435 4.381437 4.865715 13.014294 2.590566 17 C 5.551409 3.784961 4.923997 12.348362 2.560066 18 C 1.383207 6.057653 7.764166 6.878590 4.489357 19 C 6.887120 5.318196 5.470218 14.316625 3.882823 20 C 6.883718 4.821780 5.516584 13.704769 3.858419 21 C 6.079908 2.205654 1.326274 12.308290 3.666489 22 C 2.316242 6.541746 7.948336 7.780017 4.858566 23 C 7.431819 5.472846 5.748225 14.603301 4.343222 24 C 2.466508 6.781471 8.607116 5.404593 5.607535 25 C 6.440372 1.323702 1.358137 11.792440 4.195034 26 C 3.756614 7.931619 9.624865 4.836738 6.885037 27 C 2.854083 6.641123 8.659779 4.840511 5.697990 28 C 4.896142 8.805021 10.559473 3.513636 7.994525 29 C 4.241116 7.657761 9.684275 3.516899 6.994182 30 C 5.097518 8.688471 10.593005 2.593837 8.049229 31 C 6.492670 9.825521 11.732164 1.165709 9.369962 32 H 3.331955 5.009805 6.177675 10.970448 2.147470 33 H 2.992835 2.754631 4.129985 9.537677 2.167555 34 H 4.095984 3.318571 3.926040 11.185966 2.195057 35 H 2.847587 5.356016 7.274859 9.404424 2.854629 36 H 4.092010 5.595296 7.135802 11.139692 2.797889 37 H 3.253125 6.440990 8.080653 10.159475 3.518312 38 H 3.826833 1.960869 4.120373 9.815305 1.954023 39 H 5.340622 3.630004 5.134236 11.673244 2.726271 40 H 7.610779 6.150161 6.021315 15.141906 4.743086 41 H 7.623757 5.394925 6.110221 14.124691 4.723750 42 H 6.426034 3.234504 2.152085 12.896696 4.074273 43 H 3.358766 7.401074 8.676925 7.745359 5.875127 44 H 7.146320 2.103905 2.153625 11.958496 5.030904 45 H 4.116023 8.310236 9.836332 5.632925 7.161027 46 H 2.483456 5.939805 8.058889 5.652929 4.941037 47 H 5.857799 9.732853 11.398068 3.496658 8.962571 48 H 4.868237 7.822979 9.922116 3.502556 7.329791 11 12 13 14 15 11 C 0.000000 12 C 2.560530 0.000000 13 C 2.541150 2.547253 0.000000 14 C 1.539143 3.929369 3.088232 0.000000 15 C 1.511920 2.932083 3.900308 2.500717 0.000000 16 C 3.174617 3.127817 1.395595 3.830687 4.513974 17 C 3.586101 3.661287 1.399246 3.645801 4.948201 18 C 3.694284 4.500452 5.962124 4.303551 2.230909 19 C 4.451749 4.434529 2.456173 4.843102 5.848336 20 C 4.760026 4.831843 2.447167 4.694003 6.198953 21 C 4.968852 2.544785 3.753462 6.213171 5.466282 22 C 3.928941 4.634637 6.236884 4.770606 2.449274 23 C 5.080289 5.113828 2.798263 5.178618 6.547418 24 C 4.965729 5.629032 7.111218 5.364237 3.598058 25 C 5.711903 3.501391 4.363344 6.670919 6.189414 26 C 6.195078 6.746491 8.396794 6.647933 4.744368 27 C 5.259674 5.918403 7.156894 5.412513 4.145475 28 C 7.392168 7.885645 9.513172 7.728158 5.995279 29 C 6.625268 7.187529 8.434474 6.690901 5.532460 30 C 7.584664 8.086081 9.537416 7.753917 6.332570 31 C 8.960452 9.410897 10.842160 9.061913 7.743189 32 H 1.090914 2.826304 2.637590 2.148923 2.108517 33 H 2.801604 1.090455 3.483524 4.168983 2.592163 34 H 2.781828 1.087396 2.832314 4.256583 3.155379 35 H 2.178447 4.219016 3.556589 1.089130 2.776642 36 H 2.179832 4.270622 2.723243 1.091271 3.453851 37 H 2.165973 4.719261 4.030719 1.092108 2.713314 38 H 3.242399 2.428150 2.777610 3.815324 3.774480 39 H 3.782728 3.898854 2.135208 3.668429 4.986661 40 H 5.158399 5.116808 3.429683 5.613675 6.482764 41 H 5.639276 5.736222 3.429112 5.395997 7.053120 42 H 5.162927 2.882705 4.059263 6.492529 5.650043 43 H 4.959272 5.511922 7.234716 5.805644 3.506296 44 H 6.561753 4.484417 5.164437 7.393564 7.027211 45 H 6.377077 6.898942 8.647695 6.956462 4.872402 46 H 4.620005 5.350151 6.334334 4.653305 3.749096 47 H 8.325759 8.771774 10.486057 8.702107 6.886678 48 H 7.088992 7.632966 8.695523 7.015107 6.161559 16 17 18 19 20 16 C 0.000000 17 C 2.368224 0.000000 18 C 6.687601 6.881446 0.000000 19 C 1.385198 2.784080 8.043141 0.000000 20 C 2.755868 1.392997 8.212221 2.425188 0.000000 21 C 3.918806 4.452301 6.843746 4.713217 5.169594 22 C 6.695505 7.345880 1.372813 8.041531 8.606553 23 C 2.362475 2.383112 8.692977 1.384569 1.383748 24 C 7.973055 7.878552 1.474087 9.322493 9.243942 25 C 5.039231 4.507151 7.290310 5.748050 5.270199 26 C 9.174951 9.230072 2.513614 10.538742 10.592569 27 C 8.203439 7.693249 2.493183 9.505136 9.061735 28 C 10.381736 10.240420 3.785695 11.739442 11.616715 29 C 9.530932 8.874030 3.773327 10.817713 10.233961 30 C 10.549471 10.088314 4.284769 11.874223 11.461492 31 C 11.899727 11.314528 5.712918 13.211630 12.679519 32 H 2.748489 3.857918 4.316357 3.974607 4.825568 33 H 4.156659 4.519464 3.677048 5.493229 5.778439 34 H 2.905361 4.129818 4.837480 4.184192 5.128132 35 H 4.561747 3.851681 4.148052 5.571982 4.993077 36 H 3.363015 3.034416 5.372088 4.137203 3.865116 37 H 4.548031 4.650577 4.289007 5.503293 5.590891 38 H 4.068296 2.954269 4.986569 5.132593 4.278371 39 H 3.350323 1.081236 6.691896 3.865241 2.141188 40 H 2.152589 3.865756 8.684811 1.081742 3.410056 41 H 3.838064 2.163894 8.980021 3.400283 1.082255 42 H 3.862642 4.937638 7.107913 4.588646 5.538667 43 H 7.609107 8.382210 2.217645 8.943244 9.628657 44 H 5.927156 5.070958 7.995689 6.538256 5.747809 45 H 9.281831 9.604141 2.744741 10.647152 10.940603 46 H 7.464281 6.754082 2.688141 8.720846 8.109730 47 H 11.300825 11.260756 4.656272 12.667040 12.635805 48 H 9.881940 8.970748 4.638525 11.116230 10.298961 21 22 23 24 25 21 C 0.000000 22 C 6.892260 0.000000 23 C 5.259516 8.880588 0.000000 24 C 7.834732 2.540399 9.862561 0.000000 25 C 2.101875 7.702702 5.822044 7.982630 0.000000 26 C 8.845631 3.024402 11.155992 1.405706 9.069639 27 C 8.045735 3.785262 9.855178 1.404691 7.840494 28 C 9.890920 4.409133 12.275469 2.429915 9.903148 29 C 9.179895 4.965892 11.101672 2.430226 8.786177 30 C 10.049492 5.224390 12.258499 2.810775 9.779806 31 C 11.277171 6.628219 13.537843 4.238929 10.859362 32 H 5.014633 4.217374 4.840644 5.701888 6.106248 33 H 3.169636 3.875911 6.154529 4.711569 3.867103 34 H 2.651478 4.662057 5.118485 6.105590 4.153243 35 H 6.488972 4.909683 5.720468 4.960446 6.619495 36 H 6.270900 5.789182 4.319792 6.434991 6.717718 37 H 7.083761 4.616682 5.938199 5.354683 7.677856 38 H 3.734208 5.721177 5.179329 5.686632 3.204864 39 H 4.815193 7.346297 3.363766 7.522452 4.435981 40 H 5.220421 8.532502 2.161098 10.026938 6.489727 41 H 5.951552 9.477301 2.144774 9.917520 5.742614 42 H 1.078940 6.949448 5.362400 8.211962 3.158512 43 H 7.618918 1.078088 9.846492 2.948138 8.501911 44 H 3.144790 8.521206 6.428782 8.547676 1.079277 45 H 8.969267 2.724581 11.382124 2.165583 9.420856 46 H 7.483884 4.060418 8.970940 2.149563 7.170144 47 H 10.719781 5.062417 13.254793 3.409753 10.794136 48 H 9.530355 5.906458 11.270088 3.410266 8.913361 26 27 28 29 30 26 C 0.000000 27 C 2.414617 0.000000 28 C 1.385578 2.789719 0.000000 29 C 2.789594 1.387250 2.426902 0.000000 30 C 2.415176 2.415165 1.404472 1.402657 0.000000 31 C 3.720531 3.721883 2.454425 2.454482 1.428155 32 H 6.820155 6.168545 8.092527 7.550171 8.419501 33 H 5.771828 5.058673 6.885367 6.297635 7.119770 34 H 7.116806 6.594617 8.344637 7.903014 8.700139 35 H 6.307524 4.750247 7.253872 5.943649 7.104479 36 H 7.732190 6.417216 8.800803 7.666504 8.779179 37 H 6.526670 5.542803 7.626390 6.800481 7.752689 38 H 6.999437 5.377003 7.866821 6.458988 7.637325 39 H 8.905678 7.158484 9.809962 8.248921 9.523897 40 H 11.182934 10.317876 12.431477 11.656850 12.656450 41 H 11.293388 9.605351 12.246753 10.702884 11.984542 42 H 9.151832 8.582890 10.275443 9.770690 10.564814 43 H 2.913781 4.327234 4.249991 5.325460 5.300626 44 H 9.632117 8.258631 10.354588 9.084772 10.108379 45 H 1.082577 3.403464 2.127054 3.872033 3.387855 46 H 3.393808 1.081412 3.871116 2.142008 3.395651 47 H 2.144339 3.872428 1.082714 3.408547 2.159534 48 H 3.872462 2.146283 3.408722 1.082869 2.157612 31 32 33 34 35 31 C 0.000000 32 H 9.820773 0.000000 33 H 8.439422 3.252089 0.000000 34 H 10.063113 2.621047 1.773236 0.000000 35 H 8.347790 3.060828 4.298378 4.773385 0.000000 36 H 10.063064 2.487273 4.742696 4.546718 1.775365 37 H 9.063150 2.475044 4.861661 4.894094 1.769852 38 H 8.809100 4.052810 2.617580 3.476323 3.517053 39 H 10.682360 4.321642 4.568338 4.594120 3.557246 40 H 14.019920 4.498809 6.166278 4.664676 6.438625 41 H 13.141945 5.800361 6.631189 6.125536 5.546621 42 H 11.837100 4.985111 3.546809 2.553357 6.922941 43 H 6.633435 5.145741 4.716777 5.443134 5.962686 44 H 11.092200 7.039173 4.765346 5.204363 7.223510 45 H 4.579579 6.847960 5.939296 7.109562 6.775823 46 H 4.593788 5.616150 4.611061 6.120882 3.883437 47 H 2.678036 8.963433 7.752177 9.165338 8.274821 48 H 2.678260 8.080763 6.806996 8.441518 6.149391 36 37 38 39 40 36 H 0.000000 37 H 1.767080 0.000000 38 H 4.043904 4.842119 0.000000 39 H 3.200587 4.727843 2.470428 0.000000 40 H 4.932199 6.143639 6.108083 4.946911 0.000000 41 H 4.531705 6.292330 4.821728 2.486368 4.298500 42 H 6.534914 7.263344 4.561250 5.473848 4.885079 43 H 6.816868 5.571253 6.716747 8.405543 9.365184 44 H 7.414599 8.431558 3.731626 4.839430 7.315271 45 H 8.039771 6.751174 7.501194 9.391577 11.202282 46 H 5.591984 4.923462 4.503444 6.160797 9.587090 47 H 9.783896 8.543904 8.882448 10.858337 13.320026 48 H 7.912531 7.203056 6.565866 8.239946 12.013385 41 42 43 44 45 41 H 0.000000 42 H 6.409266 0.000000 43 H 10.519193 7.600968 0.000000 44 H 6.041467 4.172361 9.321941 0.000000 45 H 11.712937 9.152371 2.246724 10.064208 0.000000 46 H 8.604010 8.086072 4.808158 7.564000 4.298893 47 H 13.288831 11.055034 4.691479 11.251522 2.446067 48 H 10.665144 10.209403 6.346262 9.097875 4.954882 46 47 48 46 H 0.000000 47 H 4.953827 0.000000 48 H 2.469878 4.304399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675451 0.0616225 0.0587355 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 3071.3389762067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000426 0.000120 -0.000217 Rot= 1.000000 -0.000020 -0.000013 -0.000007 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2325 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3139 1361. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82455300 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000138618 -0.000581004 -0.000162097 2 9 0.000019631 0.000030356 -0.000020152 3 9 -0.000046004 0.000190838 0.000046266 4 8 0.000598324 0.000185630 0.000250228 5 7 0.001094303 0.000712580 0.000609859 6 7 0.000043869 -0.000196245 -0.000042871 7 7 -0.000123900 -0.000046389 -0.000061951 8 7 -0.000268191 -0.000169201 -0.000158781 9 7 -0.016924385 -0.005790574 0.007233848 10 6 -0.001291593 -0.000961584 0.001530440 11 6 -0.000190813 0.001554124 -0.001529455 12 6 -0.000102841 0.000111986 -0.000814038 13 6 0.000154194 0.000088524 -0.000571727 14 6 0.000229386 -0.000714512 0.000552269 15 6 -0.000098952 -0.000123696 0.000464214 16 6 0.000009723 -0.000053768 0.000047383 17 6 -0.000033138 0.000123025 0.000013473 18 6 0.000024895 0.000011829 -0.000031215 19 6 -0.000028505 0.000201537 0.000084497 20 6 0.000080564 -0.000397519 -0.000071315 21 6 -0.000602761 -0.000473981 -0.000377482 22 6 -0.000216502 0.000773324 0.000246759 23 6 0.000045992 -0.000138677 -0.000042411 24 6 0.000069605 -0.000710620 -0.000146911 25 6 0.000185069 0.000124442 0.000135465 26 6 0.000108618 0.000074038 0.000009170 27 6 -0.000033476 0.000587221 0.000078835 28 6 -0.000027816 -0.000221280 0.000214421 29 6 -0.000211598 -0.000058801 -0.000182675 30 6 0.000556198 -0.000143650 -0.000334715 31 6 0.016459146 0.006020196 -0.006895135 32 1 0.000581937 -0.000478802 0.000243232 33 1 0.000046611 -0.000210305 -0.000049023 34 1 0.000173826 0.000193526 0.000179858 35 1 -0.000190425 0.000094036 -0.000114984 36 1 0.000022807 0.000232851 -0.000189155 37 1 -0.000029628 0.000018804 0.000031831 38 1 -0.000390464 -0.000086857 -0.000274737 39 1 -0.000043876 0.000204220 0.000054998 40 1 -0.000005598 -0.000066109 -0.000035511 41 1 -0.000013234 0.000060704 0.000014077 42 1 0.000144762 0.000123886 0.000112786 43 1 0.000046711 -0.000083616 -0.000042114 44 1 0.000029048 0.000015130 0.000019241 45 1 -0.000017760 0.000119890 0.000025547 46 1 0.000036399 -0.000141022 -0.000048216 47 1 -0.000010173 0.000036497 -0.000001759 48 1 0.000001398 -0.000040981 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.016924385 RMS 0.002277030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019291197 RMS 0.001204019 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00322503 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33075 0.00000 0.00000 0.00000 0.00000 3.33075 R2 3.25336 -0.00004 0.00000 -0.00010 -0.00010 3.25326 R3 2.57962 -0.00002 0.00000 -0.00005 -0.00005 2.57957 R4 2.56437 -0.00000 0.00000 -0.00000 -0.00000 2.56437 R5 2.67834 0.00015 0.00000 0.00040 0.00040 2.67874 R6 1.84216 -0.00000 0.00000 -0.00001 -0.00001 1.84215 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57197 R8 2.76017 -0.00002 0.00000 -0.00005 -0.00005 2.76012 R9 2.54210 0.00000 0.00000 0.00001 0.00001 2.54211 R10 2.45174 -0.00002 0.00000 -0.00005 -0.00005 2.45169 R11 2.61388 -0.00001 0.00000 -0.00003 -0.00003 2.61385 R12 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R13 2.50630 -0.00000 0.00000 -0.00001 -0.00001 2.50629 R14 2.56651 0.00000 0.00000 0.00000 0.00000 2.56651 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97506 -0.00019 0.00000 -0.00048 -0.00048 2.97458 R17 2.93571 -0.00001 0.00000 -0.00003 -0.00003 2.93567 R18 2.91986 -0.00008 0.00000 -0.00020 -0.00020 2.91966 R19 2.90856 0.00001 0.00000 0.00003 0.00003 2.90859 R20 2.85711 0.00005 0.00000 0.00013 0.00013 2.85724 R21 2.06153 0.00003 0.00000 0.00008 0.00008 2.06161 R22 2.06066 -0.00001 0.00000 -0.00001 -0.00001 2.06065 R23 2.05488 0.00001 0.00000 0.00004 0.00004 2.05492 R24 2.63729 0.00001 0.00000 0.00002 0.00002 2.63731 R25 2.64419 -0.00001 0.00000 -0.00003 -0.00003 2.64416 R26 2.05816 0.00001 0.00000 0.00002 0.00002 2.05817 R27 2.06220 0.00001 0.00000 0.00002 0.00002 2.06222 R28 2.06379 -0.00002 0.00000 -0.00005 -0.00005 2.06374 R29 2.61764 -0.00001 0.00000 -0.00002 -0.00002 2.61762 R30 2.63238 0.00000 0.00000 0.00001 0.00001 2.63239 R31 2.04324 -0.00000 0.00000 -0.00001 -0.00001 2.04323 R32 2.59424 0.00001 0.00000 0.00004 0.00004 2.59428 R33 2.78562 -0.00006 0.00000 -0.00014 -0.00014 2.78548 R34 2.61646 0.00001 0.00000 0.00002 0.00002 2.61647 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R37 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 0.00000 0.00000 0.00000 0.00000 2.03729 R40 2.65640 0.00007 0.00000 0.00018 0.00018 2.65658 R41 2.65448 0.00007 0.00000 0.00018 0.00018 2.65466 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61836 -0.00010 0.00000 -0.00027 -0.00027 2.61809 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04576 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65407 0.00018 0.00000 0.00046 0.00046 2.65453 R48 2.04603 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65064 0.00019 0.00000 0.00050 0.00050 2.65113 R50 2.04633 -0.00001 0.00000 -0.00003 -0.00003 2.04630 R51 2.69882 -0.00048 0.00000 -0.00124 -0.00124 2.69758 A1 1.55900 0.00001 0.00000 0.00002 0.00002 1.55902 A2 1.88695 0.00002 0.00000 0.00004 0.00004 1.88699 A3 2.10502 0.00007 0.00000 0.00017 0.00017 2.10519 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27123 -0.00005 0.00000 -0.00014 -0.00014 2.27109 A6 1.96558 -0.00002 0.00000 -0.00005 -0.00005 1.96553 A7 1.79849 -0.00000 0.00000 -0.00000 -0.00000 1.79849 A8 1.79881 -0.00000 0.00000 -0.00000 -0.00000 1.79881 A9 1.87647 -0.00020 0.00000 -0.00052 -0.00052 1.87595 A10 1.90871 -0.00021 0.00000 -0.00053 -0.00053 1.90818 A11 1.92584 -0.00010 0.00000 -0.00026 -0.00026 1.92558 A12 1.91799 0.00014 0.00000 0.00037 0.00037 1.91837 A13 1.90406 0.00019 0.00000 0.00050 0.00050 1.90456 A14 1.93002 0.00016 0.00000 0.00041 0.00041 1.93043 A15 1.94655 0.00015 0.00000 0.00039 0.00039 1.94694 A16 1.98107 0.00008 0.00000 0.00022 0.00022 1.98129 A17 1.84890 0.00023 0.00000 0.00060 0.00060 1.84950 A18 1.92144 -0.00000 0.00000 -0.00001 -0.00001 1.92144 A19 1.89157 -0.00017 0.00000 -0.00044 -0.00044 1.89113 A20 1.86921 -0.00032 0.00000 -0.00083 -0.00083 1.86838 A21 1.96133 0.00004 0.00000 0.00011 0.00011 1.96144 A22 1.88541 0.00006 0.00000 0.00017 0.00017 1.88558 A23 1.87164 -0.00005 0.00000 -0.00013 -0.00013 1.87151 A24 1.90015 -0.00004 0.00000 -0.00010 -0.00010 1.90006 A25 1.94102 0.00006 0.00000 0.00014 0.00014 1.94117 A26 1.90275 -0.00008 0.00000 -0.00020 -0.00020 1.90255 A27 2.15425 -0.00013 0.00000 -0.00035 -0.00035 2.15391 A28 2.10689 0.00010 0.00000 0.00027 0.00027 2.10716 A29 2.02197 0.00003 0.00000 0.00008 0.00008 2.02205 A30 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A31 1.93349 -0.00004 0.00000 -0.00010 -0.00010 1.93339 A32 1.91353 0.00002 0.00000 0.00004 0.00004 1.91357 A33 1.90283 -0.00015 0.00000 -0.00039 -0.00039 1.90244 A34 1.89308 0.00008 0.00000 0.00021 0.00021 1.89329 A35 1.88603 0.00010 0.00000 0.00025 0.00025 1.88628 A36 1.97698 0.00001 0.00000 0.00002 0.00002 1.97700 A37 2.10090 -0.00004 0.00000 -0.00010 -0.00010 2.10080 A38 2.20451 0.00003 0.00000 0.00008 0.00008 2.20459 A39 2.08607 -0.00004 0.00000 -0.00010 -0.00010 2.08597 A40 2.03156 0.00004 0.00000 0.00011 0.00011 2.03168 A41 2.16555 -0.00000 0.00000 -0.00001 -0.00001 2.16554 A42 2.13674 -0.00003 0.00000 -0.00008 -0.00008 2.13665 A43 2.06384 0.00001 0.00000 0.00002 0.00002 2.06386 A44 2.08256 0.00002 0.00000 0.00006 0.00006 2.08262 A45 1.99614 0.00002 0.00000 0.00005 0.00005 1.99620 A46 2.08268 -0.00001 0.00000 -0.00003 -0.00003 2.08266 A47 2.20436 -0.00001 0.00000 -0.00003 -0.00003 2.20433 A48 2.04323 -0.00002 0.00000 -0.00005 -0.00005 2.04317 A49 2.11232 0.00004 0.00000 0.00010 0.00010 2.11242 A50 2.12764 -0.00002 0.00000 -0.00005 -0.00005 2.12759 A51 2.06365 0.00001 0.00000 0.00002 0.00002 2.06368 A52 2.11875 -0.00001 0.00000 -0.00001 -0.00001 2.11874 A53 2.10075 -0.00000 0.00000 -0.00001 -0.00001 2.10074 A54 1.92589 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14682 0.00003 0.00000 0.00007 0.00007 2.14690 A56 2.21045 -0.00003 0.00000 -0.00008 -0.00008 2.21038 A57 1.92703 -0.00002 0.00000 -0.00004 -0.00004 1.92699 A58 2.10104 0.00004 0.00000 0.00012 0.00012 2.10115 A59 2.25507 -0.00003 0.00000 -0.00007 -0.00007 2.25500 A60 2.06569 -0.00001 0.00000 -0.00002 -0.00002 2.06567 A61 2.08227 -0.00001 0.00000 -0.00002 -0.00002 2.08225 A62 2.13522 0.00002 0.00000 0.00004 0.00004 2.13527 A63 2.12169 -0.00002 0.00000 -0.00005 -0.00005 2.12164 A64 2.09418 -0.00004 0.00000 -0.00009 -0.00009 2.09409 A65 2.06730 0.00005 0.00000 0.00014 0.00014 2.06744 A66 1.99599 0.00000 0.00000 0.00001 0.00001 1.99599 A67 2.12735 -0.00001 0.00000 -0.00002 -0.00002 2.12733 A68 2.15985 0.00000 0.00000 0.00001 0.00001 2.15986 A69 2.11255 0.00000 0.00000 0.00001 0.00001 2.11257 A70 2.10199 0.00000 0.00000 0.00001 0.00001 2.10200 A71 2.06863 -0.00001 0.00000 -0.00002 -0.00002 2.06861 A72 2.11218 0.00001 0.00000 0.00002 0.00002 2.11220 A73 2.07887 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09212 -0.00002 0.00000 -0.00004 -0.00004 2.09208 A75 2.09282 -0.00005 0.00000 -0.00012 -0.00012 2.09270 A76 2.09667 0.00003 0.00000 0.00008 0.00008 2.09675 A77 2.09369 0.00002 0.00000 0.00005 0.00005 2.09373 A78 2.09300 -0.00005 0.00000 -0.00014 -0.00014 2.09286 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09301 0.00003 0.00000 0.00008 0.00008 2.09309 A81 2.08851 0.00004 0.00000 0.00009 0.00009 2.08860 A82 2.09619 0.00003 0.00000 0.00007 0.00007 2.09625 A83 2.09849 -0.00006 0.00000 -0.00016 -0.00016 2.09833 A84 3.13835 0.00025 0.00000 0.00064 0.00064 3.13899 A85 3.13074 0.00070 0.00000 0.00180 0.00180 3.13254 D1 0.00299 0.00034 0.00000 0.00087 0.00087 0.00386 D2 3.10446 0.00030 0.00000 0.00079 0.00079 3.10525 D3 0.00232 -0.00036 0.00000 -0.00093 -0.00093 0.00139 D4 3.13387 -0.00000 0.00000 -0.00001 -0.00001 3.13386 D5 -2.76420 -0.00024 0.00000 -0.00063 -0.00063 -2.76483 D6 -0.68237 -0.00030 0.00000 -0.00078 -0.00078 -0.68316 D7 1.44430 -0.00030 0.00000 -0.00079 -0.00079 1.44351 D8 -3.10135 -0.00012 0.00000 -0.00031 -0.00031 -3.10166 D9 -0.01142 0.00012 0.00000 0.00030 0.00030 -0.01112 D10 -0.97937 -0.00007 0.00000 -0.00017 -0.00017 -0.97954 D11 1.11710 -0.00004 0.00000 -0.00011 -0.00011 1.11699 D12 -3.11753 -0.00013 0.00000 -0.00033 -0.00033 -3.11786 D13 2.22606 -0.00036 0.00000 -0.00093 -0.00093 2.22513 D14 -1.96066 -0.00034 0.00000 -0.00087 -0.00087 -1.96153 D15 0.08789 -0.00042 0.00000 -0.00109 -0.00109 0.08680 D16 0.00788 -0.00002 0.00000 -0.00006 -0.00006 0.00782 D17 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D18 3.09131 0.00025 0.00000 0.00064 0.00064 3.09195 D19 -0.05568 0.00027 0.00000 0.00070 0.00070 -0.05498 D20 -0.00746 -0.00021 0.00000 -0.00055 -0.00055 -0.00802 D21 -3.10609 -0.00018 0.00000 -0.00046 -0.00046 -3.10655 D22 0.00949 -0.00007 0.00000 -0.00019 -0.00019 0.00930 D23 -3.13287 -0.00006 0.00000 -0.00015 -0.00015 -3.13302 D24 0.01160 -0.00017 0.00000 -0.00045 -0.00045 0.01115 D25 -3.13329 -0.00004 0.00000 -0.00010 -0.00010 -3.13339 D26 -0.00073 -0.00008 0.00000 -0.00020 -0.00020 -0.00093 D27 -3.13668 -0.00010 0.00000 -0.00026 -0.00026 -3.13695 D28 -0.00711 0.00016 0.00000 0.00042 0.00042 -0.00669 D29 3.13784 0.00002 0.00000 0.00006 0.00006 3.13790 D30 -0.92055 -0.00009 0.00000 -0.00024 -0.00024 -0.92079 D31 1.26197 0.00009 0.00000 0.00024 0.00024 1.26221 D32 -2.97512 -0.00011 0.00000 -0.00027 -0.00027 -2.97539 D33 -2.99643 0.00019 0.00000 0.00050 0.00050 -2.99593 D34 -0.81391 0.00038 0.00000 0.00098 0.00098 -0.81293 D35 1.23219 0.00018 0.00000 0.00046 0.00046 1.23265 D36 1.16807 -0.00022 0.00000 -0.00056 -0.00056 1.16750 D37 -2.93260 -0.00003 0.00000 -0.00008 -0.00008 -2.93268 D38 -0.88650 -0.00023 0.00000 -0.00060 -0.00060 -0.88710 D39 1.13768 0.00001 0.00000 0.00003 0.00003 1.13771 D40 -0.95022 -0.00007 0.00000 -0.00019 -0.00019 -0.95041 D41 -3.04704 0.00001 0.00000 0.00004 0.00004 -3.04700 D42 -3.08953 -0.00027 0.00000 -0.00070 -0.00070 -3.09023 D43 1.10575 -0.00035 0.00000 -0.00091 -0.00091 1.10484 D44 -0.99107 -0.00027 0.00000 -0.00069 -0.00069 -0.99175 D45 -0.98647 0.00017 0.00000 0.00044 0.00044 -0.98604 D46 -3.07438 0.00009 0.00000 0.00022 0.00022 -3.07416 D47 1.11200 0.00017 0.00000 0.00044 0.00044 1.11244 D48 -3.10056 0.00001 0.00000 0.00003 0.00003 -3.10053 D49 0.05458 -0.00006 0.00000 -0.00016 -0.00016 0.05442 D50 1.12483 0.00019 0.00000 0.00051 0.00051 1.12533 D51 -2.00322 0.00012 0.00000 0.00032 0.00032 -2.00290 D52 -0.98653 -0.00021 0.00000 -0.00054 -0.00054 -0.98707 D53 2.16860 -0.00028 0.00000 -0.00073 -0.00073 2.16788 D54 1.11951 -0.00010 0.00000 -0.00027 -0.00027 1.11924 D55 -0.99473 0.00011 0.00000 0.00029 0.00029 -0.99444 D56 -3.07474 0.00001 0.00000 0.00002 0.00002 -3.07472 D57 -1.09585 -0.00033 0.00000 -0.00085 -0.00085 -1.09670 D58 3.07309 -0.00011 0.00000 -0.00028 -0.00028 3.07281 D59 0.99308 -0.00021 0.00000 -0.00055 -0.00055 0.99253 D60 -3.13498 0.00016 0.00000 0.00041 0.00041 -3.13458 D61 1.03396 0.00038 0.00000 0.00097 0.00097 1.03493 D62 -1.04605 0.00027 0.00000 0.00070 0.00070 -1.04535 D63 1.93358 -0.00004 0.00000 -0.00011 -0.00011 1.93347 D64 -1.25376 -0.00008 0.00000 -0.00020 -0.00020 -1.25396 D65 -2.15367 0.00022 0.00000 0.00057 0.00057 -2.15310 D66 0.94218 0.00018 0.00000 0.00048 0.00048 0.94266 D67 -0.10064 -0.00017 0.00000 -0.00043 -0.00043 -0.10107 D68 2.99521 -0.00020 0.00000 -0.00053 -0.00053 2.99468 D69 0.00801 -0.00002 0.00000 -0.00006 -0.00006 0.00795 D70 -3.13123 -0.00009 0.00000 -0.00024 -0.00024 -3.13147 D71 3.13667 0.00005 0.00000 0.00012 0.00012 3.13679 D72 -0.00258 -0.00002 0.00000 -0.00006 -0.00006 -0.00263 D73 3.13476 -0.00001 0.00000 -0.00002 -0.00002 3.13474 D74 0.00419 -0.00007 0.00000 -0.00017 -0.00017 0.00402 D75 0.00572 -0.00007 0.00000 -0.00019 -0.00019 0.00553 D76 -3.12485 -0.00013 0.00000 -0.00034 -0.00034 -3.12519 D77 -3.13976 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D78 0.00350 -0.00002 0.00000 -0.00006 -0.00006 0.00344 D79 -0.00045 0.00006 0.00000 0.00017 0.00017 -0.00028 D80 -3.14037 0.00004 0.00000 0.00011 0.00011 -3.14026 D81 -0.00574 0.00012 0.00000 0.00031 0.00031 -0.00542 D82 -3.13854 -0.00005 0.00000 -0.00013 -0.00013 -3.13867 D83 3.12472 0.00018 0.00000 0.00046 0.00046 3.12518 D84 -0.00808 0.00001 0.00000 0.00002 0.00002 -0.00806 D85 -0.00700 0.00033 0.00000 0.00085 0.00085 -0.00615 D86 -3.13741 -0.00007 0.00000 -0.00018 -0.00018 -3.13759 D87 3.13543 0.00031 0.00000 0.00080 0.00080 3.13623 D88 0.00501 -0.00009 0.00000 -0.00022 -0.00022 0.00479 D89 -3.09881 -0.00009 0.00000 -0.00023 -0.00023 -3.09904 D90 0.03765 0.00005 0.00000 0.00012 0.00012 0.03778 D91 0.04192 -0.00007 0.00000 -0.00019 -0.00019 0.04173 D92 -3.10481 0.00006 0.00000 0.00017 0.00017 -3.10464 D93 3.13825 0.00011 0.00000 0.00027 0.00027 3.13853 D94 0.00056 -0.00001 0.00000 -0.00003 -0.00003 0.00053 D95 -0.00502 0.00013 0.00000 0.00033 0.00033 -0.00469 D96 3.14047 0.00001 0.00000 0.00002 0.00002 3.14049 D97 -3.13524 -0.00020 0.00000 -0.00051 -0.00051 -3.13575 D98 0.00242 -0.00008 0.00000 -0.00020 -0.00020 0.00222 D99 -0.00235 -0.00003 0.00000 -0.00007 -0.00007 -0.00241 D100 3.13531 0.00009 0.00000 0.00024 0.00024 3.13555 D101 3.14058 0.00006 0.00000 0.00015 0.00015 3.14073 D102 0.00387 0.00001 0.00000 0.00002 0.00002 0.00389 D103 0.00405 -0.00008 0.00000 -0.00020 -0.00020 0.00385 D104 -3.13266 -0.00013 0.00000 -0.00033 -0.00033 -3.13299 D105 -3.14094 -0.00004 0.00000 -0.00009 -0.00009 -3.14103 D106 0.00581 -0.00015 0.00000 -0.00040 -0.00040 0.00541 D107 -0.00432 0.00010 0.00000 0.00025 0.00025 -0.00407 D108 -3.14076 -0.00002 0.00000 -0.00005 -0.00005 -3.14081 D109 -0.00180 0.00003 0.00000 0.00008 0.00008 -0.00172 D110 -3.13994 -0.00002 0.00000 -0.00006 -0.00006 -3.14001 D111 3.13500 0.00008 0.00000 0.00021 0.00021 3.13521 D112 -0.00314 0.00002 0.00000 0.00006 0.00006 -0.00308 D113 0.00235 -0.00007 0.00000 -0.00019 -0.00019 0.00216 D114 -3.13873 -0.00006 0.00000 -0.00016 -0.00016 -3.13889 D115 3.13875 0.00004 0.00000 0.00012 0.00012 3.13886 D116 -0.00233 0.00006 0.00000 0.00015 0.00015 -0.00218 D117 -0.00027 -0.00001 0.00000 -0.00002 -0.00002 -0.00028 D118 -3.14131 -0.00004 0.00000 -0.00012 -0.00012 -3.14143 D119 3.13788 0.00005 0.00000 0.00013 0.00013 3.13801 D120 -0.00317 0.00001 0.00000 0.00003 0.00003 -0.00314 D121 -0.00000 0.00003 0.00000 0.00007 0.00007 0.00007 D122 3.14104 0.00007 0.00000 0.00017 0.00017 3.14121 D123 3.14107 0.00002 0.00000 0.00004 0.00004 3.14111 D124 -0.00107 0.00005 0.00000 0.00014 0.00014 -0.00093 Item Value Threshold Converged? Maximum Force 0.019291 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.044995 0.001800 NO RMS Displacement 0.003225 0.001200 NO Predicted change in Energy=-7.957443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748631 -1.714107 2.552717 2 9 0 -3.592042 -1.142146 1.743774 3 9 0 -7.054554 -1.227720 -1.421059 4 8 0 -0.921901 0.301422 -1.308227 5 7 0 -2.152792 2.078603 0.710207 6 7 0 1.555359 -1.007772 0.218800 7 7 0 -1.853906 2.793875 -0.408472 8 7 0 -3.390526 3.885117 0.827598 9 7 0 8.691139 0.916047 -1.612006 10 6 0 -1.590636 -0.200661 -0.163637 11 6 0 -0.892939 -1.553866 0.236088 12 6 0 -1.462771 0.823692 0.997262 13 6 0 -3.076632 -0.473524 -0.486824 14 6 0 -0.814786 -2.523573 -0.956630 15 6 0 0.478302 -1.368683 0.845608 16 6 0 -3.997634 -0.928110 0.458065 17 6 0 -3.572938 -0.285814 -1.781540 18 6 0 2.664091 -0.969629 1.044922 19 6 0 -5.329675 -1.188120 0.180929 20 6 0 -4.903781 -0.528643 -2.113719 21 6 0 -3.065927 2.751050 1.433834 22 6 0 2.413492 -1.327593 2.346357 23 6 0 -5.755261 -0.977740 -1.119715 24 6 0 3.967229 -0.566685 0.486196 25 6 0 -2.627035 3.862364 -0.295390 26 6 0 5.133814 -0.560107 1.270620 27 6 0 4.064700 -0.182649 -0.861559 28 6 0 6.353359 -0.180316 0.734059 29 6 0 5.280127 0.199807 -1.409763 30 6 0 6.435903 0.203922 -0.614560 31 6 0 7.690281 0.595852 -1.171949 32 1 0 -1.525879 -2.002808 1.002913 33 1 0 -0.407296 1.047305 1.155522 34 1 0 -1.883153 0.428499 1.918983 35 1 0 -0.184213 -2.116102 -1.745660 36 1 0 -1.808885 -2.719630 -1.361877 37 1 0 -0.388712 -3.474365 -0.629364 38 1 0 -1.091340 1.259887 -1.362193 39 1 0 -2.888748 0.050860 -2.548088 40 1 0 -6.001791 -1.538445 0.952743 41 1 0 -5.269399 -0.380384 -3.121498 42 1 0 -3.460010 2.385160 2.369213 43 1 0 3.092713 -1.378097 3.182052 44 1 0 -2.634903 4.641958 -1.041721 45 1 0 5.096908 -0.857753 2.310810 46 1 0 3.173782 -0.183129 -1.474509 47 1 0 7.242936 -0.182088 1.351221 48 1 0 5.338901 0.495654 -2.449759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452299 0.000000 3 F 8.770243 4.691746 0.000000 4 O 4.664754 4.304446 6.321427 0.000000 5 N 5.118374 3.675993 6.285009 2.957625 0.000000 6 N 2.568441 5.370226 8.767446 3.191022 4.849492 7 N 5.988635 4.810981 6.651714 2.809006 1.361025 8 N 7.173560 5.114035 6.680019 4.847549 2.193002 9 N 9.345912 12.898603 15.892107 9.637458 11.150564 10 C 3.891179 2.920657 5.700031 1.417526 2.504928 11 C 2.843800 3.118940 6.388897 2.414093 3.873868 12 C 3.708121 2.992590 6.428422 2.424992 1.460593 13 C 5.040882 2.385010 4.155174 2.432717 2.966432 14 C 3.926197 4.112624 6.389807 2.848805 5.074311 15 C 1.762559 4.174412 7.867755 3.064120 4.338753 16 C 5.247132 1.365051 3.600782 3.753888 3.536572 17 C 6.285043 3.627879 3.624747 2.756241 3.716999 18 C 2.548859 6.297408 10.029942 4.473502 5.710177 19 C 6.545827 2.337514 2.354387 4.885160 4.587395 20 C 7.425006 4.120352 2.365230 4.146467 4.726545 21 C 5.978326 3.940791 6.315866 4.256340 1.345227 22 C 1.721551 6.038537 10.190549 5.209081 5.927066 23 C 7.505306 3.592509 1.357004 5.003315 5.066323 24 C 3.993302 7.684740 11.205101 5.279882 6.671011 25 C 7.113640 5.489494 6.839518 4.075982 2.101888 26 C 4.712252 8.758036 12.499886 6.638100 7.769909 27 C 4.999895 8.144574 11.182264 5.029913 6.800067 28 C 6.088761 10.042691 13.620342 7.571817 8.801017 29 C 6.316547 9.511099 12.417018 6.203691 7.954397 30 C 6.786424 10.389096 13.590161 7.391073 8.890171 31 C 8.209479 11.781888 14.859261 8.618291 10.130507 32 H 2.767425 2.357677 6.086267 3.318981 4.139640 33 H 3.303592 3.909264 7.483351 2.625113 2.075726 34 H 3.452342 2.327643 6.375134 3.369725 2.063175 35 H 4.416768 4.973735 6.935141 2.565142 5.244248 36 H 4.782887 3.913205 5.454021 3.149027 5.237828 37 H 3.810210 4.618696 7.078675 3.873205 5.978452 38 H 5.249444 4.655138 6.461546 0.974822 2.468162 39 H 6.508752 4.509764 4.500989 2.338487 3.907667 40 H 6.939667 2.567036 2.615300 5.856823 5.287405 41 H 8.378080 5.202373 2.606962 4.759575 5.517411 42 H 5.877953 3.584758 6.351363 4.930267 2.134267 43 H 2.450242 6.841802 11.143531 6.253041 6.750861 44 H 8.047848 6.490837 7.357332 4.673934 3.142049 45 H 4.438398 8.712075 12.716987 7.118088 7.983876 46 H 4.944067 7.553372 10.281677 4.127597 6.185532 47 H 6.779872 10.884509 14.601270 8.600640 9.685109 48 H 7.139915 10.001492 12.554919 6.366982 8.283513 6 7 8 9 10 6 N 0.000000 7 N 5.144810 0.000000 8 N 6.983751 2.253859 0.000000 9 N 7.613954 10.778345 12.678079 0.000000 10 C 3.270317 3.016040 4.573372 10.443166 0.000000 11 C 2.508521 4.499085 6.014180 10.068291 1.574080 12 C 3.615158 2.451672 3.621788 10.484212 1.553491 13 C 4.715789 3.489570 4.563331 11.902831 1.545020 14 C 3.049078 5.445686 7.133667 10.130307 2.574238 15 C 1.297381 4.933437 6.524613 8.871897 2.581348 16 C 5.558716 4.381738 4.865417 12.988113 2.590238 17 C 5.551757 3.784821 4.923163 12.323993 2.560152 18 C 1.383192 6.057112 7.763644 6.851303 4.489391 19 C 6.887499 5.318331 5.469571 14.290744 3.882552 20 C 6.884090 4.821694 5.515665 13.680669 3.858409 21 C 6.079583 2.205657 1.326271 12.283037 3.666196 22 C 2.316285 6.541121 7.947679 7.753155 4.858301 23 C 7.432207 5.472798 5.747293 14.578315 4.343045 24 C 2.466410 6.780811 8.606489 5.377385 5.607684 25 C 6.440111 1.323701 1.358138 11.769254 4.195194 26 C 3.756604 7.930748 9.623963 4.810730 6.885094 27 C 2.853909 6.640397 8.659120 4.813964 5.698267 28 C 4.896017 8.803998 10.558399 3.488731 7.994581 29 C 4.240798 7.656774 9.683363 3.491261 6.994326 30 C 5.097294 8.687420 10.591966 2.566731 8.049370 31 C 6.491769 9.823732 11.730377 1.139251 9.369448 32 H 3.331510 5.010766 6.178617 10.942805 2.147736 33 H 2.992123 2.754862 4.130420 9.510939 2.167462 34 H 4.095956 3.318570 3.925749 11.158909 2.195157 35 H 2.848439 5.355727 7.274388 9.379961 2.854774 36 H 4.092326 5.595511 7.135689 11.114459 2.797966 37 H 3.253133 6.440995 8.080569 10.133361 3.518332 38 H 3.827118 1.960666 4.119863 9.791708 1.954235 39 H 5.341016 3.629461 5.133085 11.649832 2.726529 40 H 7.611228 6.150354 6.020747 15.115709 4.742811 41 H 7.624207 5.394629 6.109011 14.101629 4.723827 42 H 6.425744 3.234525 2.152040 12.870852 4.073863 43 H 3.358788 7.400422 8.676247 7.719357 5.874841 44 H 7.146094 2.103895 2.153632 11.936787 5.031151 45 H 4.116015 8.309193 9.835205 5.608329 7.160860 46 H 2.483269 5.939413 8.058564 5.627462 4.941495 47 H 5.857701 9.731670 11.396791 3.476191 8.962541 48 H 4.867925 7.822093 9.921312 3.480813 7.330054 11 12 13 14 15 11 C 0.000000 12 C 2.560640 0.000000 13 C 2.541310 2.547514 0.000000 14 C 1.539161 3.929600 3.088586 0.000000 15 C 1.511989 2.932110 3.900543 2.500782 0.000000 16 C 3.174898 3.128110 1.395603 3.831108 4.514233 17 C 3.586247 3.661358 1.399230 3.646292 4.948440 18 C 3.694321 4.499917 5.962237 4.303898 2.230839 19 C 4.452128 4.434719 2.456164 4.843728 5.848675 20 C 4.760202 4.831931 2.447100 4.694516 6.199202 21 C 4.968780 2.544684 3.753255 6.213180 5.466239 22 C 3.928985 4.633950 6.236811 4.770940 2.449264 23 C 5.080581 5.113925 2.798185 5.179237 6.547721 24 C 4.965714 5.628431 7.111359 5.364590 3.597915 25 C 5.711839 3.501427 4.363337 6.670958 6.189414 26 C 6.195124 6.745706 8.396876 6.648434 4.744283 27 C 5.259586 5.917843 7.157070 5.412794 4.145280 28 C 7.392121 7.884744 9.513215 7.728621 5.995078 29 C 6.625024 7.186770 8.434489 6.691046 5.532123 30 C 7.584547 8.085242 9.537483 7.754272 6.332314 31 C 8.959661 9.409344 10.841558 9.061641 7.742259 32 H 1.090955 2.827210 2.638723 2.148641 2.107985 33 H 2.801303 1.090448 3.483615 4.168741 2.591781 34 H 2.782523 1.087414 2.833010 4.257380 3.155704 35 H 2.178468 4.219089 3.556517 1.089138 2.777090 36 H 2.179782 4.270884 2.723580 1.091281 3.453877 37 H 2.166002 4.719407 4.031163 1.092084 2.713144 38 H 3.242079 2.428015 2.777116 3.815171 3.774592 39 H 3.782861 3.898741 2.135202 3.669027 4.986913 40 H 5.158895 5.117067 3.429718 5.614375 6.483201 41 H 5.639490 5.736236 3.429054 5.396618 7.053420 42 H 5.162946 2.882603 4.059064 6.492619 5.650045 43 H 4.959337 5.511226 7.234619 5.805976 3.506309 44 H 6.561667 4.484474 5.164416 7.393572 7.027224 45 H 6.377093 6.897974 8.647609 6.956957 4.872308 46 H 4.619879 5.349856 6.334629 4.653445 3.748879 47 H 8.325728 8.770758 10.486030 8.702620 6.886503 48 H 7.088733 7.632319 8.695609 7.015200 6.161219 16 17 18 19 20 16 C 0.000000 17 C 2.368278 0.000000 18 C 6.687653 6.881643 0.000000 19 C 1.385187 2.784163 8.043290 0.000000 20 C 2.755857 1.393001 8.212440 2.425223 0.000000 21 C 3.918727 4.451767 6.843085 4.712895 5.169064 22 C 6.695355 7.345895 1.372834 8.041466 8.606572 23 C 2.362437 2.383131 8.693171 1.384579 1.383746 24 C 7.973109 7.878809 1.474011 9.322650 9.244232 25 C 5.039333 4.506745 7.289760 5.747915 5.269804 26 C 9.174912 9.230300 2.513599 10.538806 10.592830 27 C 8.203557 7.693537 2.493133 9.505368 9.062078 28 C 10.381639 10.240641 3.785545 11.739459 11.616986 29 C 9.530888 8.874165 3.773156 10.817788 10.234167 30 C 10.549442 10.088537 4.284585 11.874318 11.461787 31 C 11.899024 11.314108 5.712078 13.211060 12.679188 32 H 2.749802 3.858976 4.315678 3.975957 4.826674 33 H 4.156831 4.519383 3.676095 5.493339 5.778402 34 H 2.906148 4.130313 4.836959 4.184830 5.128645 35 H 4.561788 3.851583 4.149046 5.572134 4.992976 36 H 3.363384 3.035039 5.372401 4.137842 3.865756 37 H 4.548652 4.651200 4.289119 5.504235 5.591639 38 H 4.067827 2.953535 4.986803 5.132002 4.277655 39 H 3.350368 1.081231 6.692170 3.865324 2.141228 40 H 2.152640 3.865840 8.685019 1.081742 3.410062 41 H 3.838054 2.163889 8.980342 3.400307 1.082255 42 H 3.862549 4.937165 7.107248 4.588307 5.538177 43 H 7.608917 8.382197 2.217631 8.943123 9.628638 44 H 5.927230 5.070520 7.995207 6.538079 5.747356 45 H 9.281612 9.604200 2.744738 10.647026 10.940683 46 H 7.464519 6.754482 2.688103 8.721196 8.110178 47 H 11.300650 11.260909 4.656163 12.666974 12.636005 48 H 9.881975 8.970958 4.638368 11.116390 10.299254 21 22 23 24 25 21 C 0.000000 22 C 6.891449 0.000000 23 C 5.258993 8.880574 0.000000 24 C 7.833943 2.540331 9.862796 0.000000 25 C 2.101871 7.702038 5.821677 7.981959 0.000000 26 C 8.844555 3.024301 11.156168 1.405804 9.068705 27 C 8.044952 3.785249 9.855478 1.404787 7.839770 28 C 9.889669 4.408889 12.275628 2.429883 9.902045 29 C 9.178862 4.965782 11.101826 2.430200 8.785178 30 C 10.048312 5.224210 12.258711 2.810668 9.778697 31 C 11.275239 6.627415 13.537413 4.238166 10.857508 32 H 5.015637 4.216563 4.841899 5.701200 6.107240 33 H 3.169941 3.874929 6.154531 4.710565 3.867421 34 H 2.651145 4.661294 5.119025 6.104936 4.153100 35 H 6.488653 4.910644 5.720512 4.961486 6.619117 36 H 6.270924 5.789407 4.320499 6.435374 6.717842 37 H 7.083788 4.616914 5.939144 5.354746 7.677839 38 H 3.733675 5.721211 5.178604 5.687005 3.204577 39 H 4.814366 7.346392 3.363803 7.522809 4.435167 40 H 5.220202 8.532503 2.161077 10.027130 6.489650 41 H 5.950816 9.477419 2.144768 9.917937 5.741941 42 H 1.078940 6.948603 5.361893 8.211152 3.158495 43 H 7.618069 1.078090 9.846428 2.948017 8.501209 44 H 3.144788 8.520617 6.428353 8.547084 1.079277 45 H 8.967967 2.724470 11.382112 2.165667 9.419717 46 H 7.483437 4.060401 8.971349 2.149660 7.169784 47 H 10.718339 5.062214 13.254875 3.409756 10.792833 48 H 9.529441 5.906351 11.270331 3.410261 8.912473 26 27 28 29 30 26 C 0.000000 27 C 2.414884 0.000000 28 C 1.385435 2.789975 0.000000 29 C 2.789862 1.387107 2.427404 0.000000 30 C 2.415177 2.415171 1.404716 1.402919 0.000000 31 C 3.719934 3.721189 2.454111 2.454027 1.427499 32 H 6.819426 6.167966 8.091734 7.549453 8.418780 33 H 5.770695 5.057682 6.884122 6.296484 7.118558 34 H 7.115866 6.594078 8.343550 7.902242 8.699194 35 H 6.308762 4.751119 7.255075 5.944348 7.105479 36 H 7.732699 6.417599 8.801323 7.666778 8.779645 37 H 6.526954 5.542760 7.626612 6.800317 7.752767 38 H 6.999759 5.377387 7.867147 6.459228 7.637631 39 H 8.906026 7.158864 9.810324 8.249151 9.524236 40 H 11.183018 10.318144 12.431495 11.656956 12.656561 41 H 11.293797 9.605823 12.247198 10.703232 11.985002 42 H 9.150700 8.582120 10.274123 9.769669 10.563608 43 H 2.913550 4.327198 4.249607 5.325347 5.300375 44 H 9.631271 8.257964 10.353578 9.083824 10.107332 45 H 1.082567 3.403696 2.126908 3.872295 3.387898 46 H 3.394049 1.081407 3.871368 2.141850 3.395697 47 H 2.144246 3.872671 1.082700 3.409031 2.159769 48 H 3.872713 2.146174 3.409216 1.082853 2.157886 31 32 33 34 35 31 C 0.000000 32 H 9.819403 0.000000 33 H 8.437516 3.252339 0.000000 34 H 10.061437 2.622610 1.773119 0.000000 35 H 8.348143 3.060646 4.298111 4.773992 0.000000 36 H 10.062934 2.487198 4.742525 4.547556 1.775132 37 H 9.062627 2.474461 4.861241 4.894872 1.769976 38 H 8.808746 4.053114 2.617632 3.476247 3.516707 39 H 10.682071 4.322565 4.568066 4.594405 3.557263 40 H 14.019357 4.500215 6.166490 4.665369 6.438888 41 H 13.141807 5.801462 6.631082 6.125961 5.546599 42 H 11.835137 4.986171 3.547107 2.552980 6.922744 43 H 6.632604 5.144930 4.715873 5.442277 5.963660 44 H 11.090418 7.040127 4.765673 5.204243 7.223073 45 H 4.579100 6.847121 5.938030 7.108391 6.777066 46 H 4.593160 5.615663 4.610330 6.120659 3.884075 47 H 2.678002 8.962614 7.750855 9.164097 8.276087 48 H 2.678027 8.080128 6.805964 8.440882 6.149944 36 37 38 39 40 36 H 0.000000 37 H 1.767227 0.000000 38 H 4.043689 4.841887 0.000000 39 H 3.201377 4.728519 2.469568 0.000000 40 H 4.932862 6.144713 6.107546 4.946994 0.000000 41 H 4.532494 6.293215 4.820977 2.486418 4.298481 42 H 6.534992 7.263496 4.560727 5.473130 4.884845 43 H 6.817086 5.571495 6.716802 8.405611 9.365123 44 H 7.414700 8.431495 3.731447 4.838570 7.315135 45 H 8.040223 6.751542 7.501318 9.391760 11.202179 46 H 5.592270 4.923197 4.504017 6.161297 9.587469 47 H 9.784450 8.544229 8.882683 10.858632 13.319958 48 H 7.912798 7.202808 6.566190 8.240250 12.013571 41 42 43 44 45 41 H 0.000000 42 H 6.408590 0.000000 43 H 10.519273 7.600065 0.000000 44 H 6.040692 4.172339 9.321315 0.000000 45 H 11.713163 9.150997 2.246468 10.063160 0.000000 46 H 8.604580 8.085636 4.808126 7.563702 4.299090 47 H 13.289209 11.053512 4.691133 11.250302 2.445970 48 H 10.665586 10.208505 6.346148 9.097031 4.955127 46 47 48 46 H 0.000000 47 H 4.954065 0.000000 48 H 2.469737 4.304896 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2676911 0.0616732 0.0587794 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 3072.2348953471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.12D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000427 -0.000245 0.000194 Rot= 1.000000 -0.000024 0.000008 0.000017 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2714 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3315 2888. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82401461 A.U. after 12 cycles NFock= 12 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 0.000035652 -0.000513122 -0.000154238 2 9 0.000015110 0.000024136 -0.000017166 3 9 -0.000046263 0.000175053 0.000041602 4 8 0.000570852 0.000172110 0.000247177 5 7 0.001061551 0.000695653 0.000603635 6 7 0.000052335 -0.000171637 -0.000011711 7 7 -0.000088848 -0.000025601 -0.000037291 8 7 -0.000226447 -0.000139215 -0.000136670 9 7 0.037820675 0.011780902 -0.016792337 10 6 -0.001170638 -0.000834063 0.001330425 11 6 -0.000145696 0.001364862 -0.001357929 12 6 -0.000125987 0.000061832 -0.000737610 13 6 0.000134390 0.000066045 -0.000482702 14 6 0.000192617 -0.000621872 0.000490104 15 6 -0.000145223 -0.000154439 0.000463225 16 6 0.000010693 -0.000048034 0.000039424 17 6 -0.000026420 0.000113304 0.000019457 18 6 -0.000030068 -0.000008791 0.000071490 19 6 -0.000030745 0.000188222 0.000074289 20 6 0.000075938 -0.000371017 -0.000070028 21 6 -0.000614070 -0.000468571 -0.000386190 22 6 -0.000158310 0.000719339 0.000149456 23 6 0.000042894 -0.000122652 -0.000037562 24 6 0.000275431 -0.000592007 -0.000237698 25 6 0.000137461 0.000095216 0.000104526 26 6 -0.000246682 -0.000005593 0.000017222 27 6 -0.000258279 0.000439274 0.000308856 28 6 0.000070333 0.000039532 -0.000608905 29 6 0.000532971 -0.000033937 0.000289822 30 6 -0.001096279 -0.000613969 0.000393866 31 6 -0.036927046 -0.011178811 0.016508325 32 1 0.000508891 -0.000421673 0.000210034 33 1 0.000044611 -0.000197670 -0.000062859 34 1 0.000168981 0.000181448 0.000169271 35 1 -0.000165470 0.000079850 -0.000101485 36 1 0.000018867 0.000205328 -0.000173820 37 1 -0.000031516 0.000014392 0.000029937 38 1 -0.000380221 -0.000088113 -0.000266916 39 1 -0.000044038 0.000190640 0.000048012 40 1 -0.000002245 -0.000063168 -0.000030897 41 1 -0.000013280 0.000056444 0.000013106 42 1 0.000145458 0.000113695 0.000108815 43 1 0.000039283 -0.000086151 -0.000044763 44 1 0.000027489 0.000015192 0.000019043 45 1 -0.000049097 0.000100284 0.000041457 46 1 0.000010056 -0.000143397 -0.000027339 47 1 0.000020422 0.000036682 0.000016125 48 1 0.000009909 -0.000025933 -0.000032586 ------------------------------------------------------------------- Cartesian Forces: Max 0.037820675 RMS 0.005021132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043023290 RMS 0.002671989 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 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)= 0.00316701 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000147 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 3.33075 -0.00005 0.00000 -0.00005 -0.00005 3.33070 R2 3.25326 0.00005 0.00000 0.00006 0.00006 3.25332 R3 2.57957 -0.00002 0.00000 -0.00002 -0.00002 2.57956 R4 2.56437 0.00000 0.00000 0.00000 0.00000 2.56437 R5 2.67874 0.00014 0.00000 0.00016 0.00016 2.67889 R6 1.84215 -0.00001 0.00000 -0.00001 -0.00001 1.84214 R7 2.57197 -0.00000 0.00000 -0.00000 -0.00000 2.57196 R8 2.76012 -0.00001 0.00000 -0.00001 -0.00001 2.76011 R9 2.54211 0.00000 0.00000 0.00000 0.00000 2.54211 R10 2.45169 0.00005 0.00000 0.00005 0.00005 2.45175 R11 2.61385 0.00002 0.00000 0.00002 0.00002 2.61388 R12 2.50143 0.00000 0.00000 0.00000 0.00000 2.50143 R13 2.50629 0.00000 0.00000 0.00000 0.00000 2.50629 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97458 -0.00016 0.00000 -0.00018 -0.00018 2.97440 R17 2.93567 -0.00001 0.00000 -0.00001 -0.00001 2.93566 R18 2.91966 -0.00006 0.00000 -0.00007 -0.00007 2.91959 R19 2.90859 0.00001 0.00000 0.00001 0.00001 2.90860 R20 2.85724 0.00005 0.00000 0.00006 0.00006 2.85731 R21 2.06161 0.00003 0.00000 0.00003 0.00003 2.06164 R22 2.06065 -0.00001 0.00000 -0.00001 -0.00001 2.06064 R23 2.05492 0.00001 0.00000 0.00001 0.00001 2.05493 R24 2.63731 0.00001 0.00000 0.00001 0.00001 2.63732 R25 2.64416 -0.00001 0.00000 -0.00001 -0.00001 2.64415 R26 2.05817 0.00001 0.00000 0.00001 0.00001 2.05818 R27 2.06222 0.00001 0.00000 0.00001 0.00001 2.06223 R28 2.06374 -0.00001 0.00000 -0.00002 -0.00002 2.06372 R29 2.61762 -0.00000 0.00000 -0.00000 -0.00000 2.61762 R30 2.63239 0.00001 0.00000 0.00001 0.00001 2.63240 R31 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04323 R32 2.59428 -0.00002 0.00000 -0.00002 -0.00002 2.59426 R33 2.78548 0.00013 0.00000 0.00015 0.00015 2.78563 R34 2.61647 0.00001 0.00000 0.00001 0.00001 2.61648 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04420 R36 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61490 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00001 0.00000 -0.00001 -0.00001 2.03729 R40 2.65658 -0.00016 0.00000 -0.00019 -0.00019 2.65640 R41 2.65466 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61809 0.00023 0.00000 0.00027 0.00027 2.61836 R44 2.04576 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65453 -0.00041 0.00000 -0.00047 -0.00047 2.65405 R48 2.04601 0.00003 0.00000 0.00003 0.00003 2.04604 R49 2.65113 -0.00041 0.00000 -0.00048 -0.00048 2.65065 R50 2.04630 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69882 A1 1.55902 -0.00000 0.00000 -0.00000 -0.00000 1.55902 A2 1.88699 0.00002 0.00000 0.00002 0.00002 1.88701 A3 2.10519 0.00006 0.00000 0.00007 0.00007 2.10527 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27109 -0.00005 0.00000 -0.00006 -0.00006 2.27104 A6 1.96553 0.00003 0.00000 0.00004 0.00004 1.96557 A7 1.79849 0.00000 0.00000 0.00000 0.00000 1.79849 A8 1.79881 -0.00000 0.00000 -0.00000 -0.00000 1.79881 A9 1.87595 -0.00017 0.00000 -0.00020 -0.00020 1.87575 A10 1.90818 -0.00017 0.00000 -0.00020 -0.00020 1.90797 A11 1.92558 -0.00008 0.00000 -0.00010 -0.00010 1.92548 A12 1.91837 0.00012 0.00000 0.00014 0.00014 1.91850 A13 1.90456 0.00017 0.00000 0.00020 0.00020 1.90475 A14 1.93043 0.00014 0.00000 0.00016 0.00016 1.93059 A15 1.94694 0.00013 0.00000 0.00015 0.00015 1.94709 A16 1.98129 0.00008 0.00000 0.00009 0.00009 1.98138 A17 1.84950 0.00020 0.00000 0.00023 0.00023 1.84973 A18 1.92144 0.00001 0.00000 0.00001 0.00001 1.92145 A19 1.89113 -0.00015 0.00000 -0.00018 -0.00018 1.89095 A20 1.86838 -0.00029 0.00000 -0.00033 -0.00033 1.86805 A21 1.96144 0.00004 0.00000 0.00005 0.00005 1.96148 A22 1.88558 0.00006 0.00000 0.00007 0.00007 1.88565 A23 1.87151 -0.00004 0.00000 -0.00005 -0.00005 1.87146 A24 1.90006 -0.00003 0.00000 -0.00004 -0.00004 1.90002 A25 1.94117 0.00004 0.00000 0.00005 0.00005 1.94122 A26 1.90255 -0.00007 0.00000 -0.00008 -0.00008 1.90247 A27 2.15391 -0.00011 0.00000 -0.00013 -0.00013 2.15378 A28 2.10716 0.00009 0.00000 0.00010 0.00010 2.10726 A29 2.02205 0.00002 0.00000 0.00003 0.00003 2.02208 A30 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A31 1.93339 -0.00003 0.00000 -0.00003 -0.00003 1.93335 A32 1.91357 0.00001 0.00000 0.00001 0.00001 1.91359 A33 1.90244 -0.00014 0.00000 -0.00016 -0.00016 1.90228 A34 1.89329 0.00007 0.00000 0.00009 0.00009 1.89338 A35 1.88628 0.00008 0.00000 0.00009 0.00009 1.88637 A36 1.97700 -0.00001 0.00000 -0.00002 -0.00002 1.97698 A37 2.10080 -0.00003 0.00000 -0.00004 -0.00004 2.10076 A38 2.20459 0.00004 0.00000 0.00005 0.00005 2.20464 A39 2.08597 -0.00003 0.00000 -0.00004 -0.00004 2.08593 A40 2.03168 0.00003 0.00000 0.00004 0.00004 2.03172 A41 2.16554 -0.00000 0.00000 -0.00000 -0.00000 2.16554 A42 2.13665 -0.00003 0.00000 -0.00003 -0.00003 2.13662 A43 2.06386 0.00001 0.00000 0.00001 0.00001 2.06387 A44 2.08262 0.00002 0.00000 0.00002 0.00002 2.08264 A45 1.99620 -0.00004 0.00000 -0.00005 -0.00005 1.99614 A46 2.08266 0.00003 0.00000 0.00003 0.00003 2.08269 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04317 -0.00002 0.00000 -0.00002 -0.00002 2.04316 A49 2.11242 0.00003 0.00000 0.00004 0.00004 2.11246 A50 2.12759 -0.00002 0.00000 -0.00002 -0.00002 2.12757 A51 2.06368 0.00001 0.00000 0.00001 0.00001 2.06369 A52 2.11874 -0.00000 0.00000 -0.00000 -0.00000 2.11873 A53 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14690 0.00002 0.00000 0.00002 0.00002 2.14692 A56 2.21038 -0.00002 0.00000 -0.00003 -0.00003 2.21035 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10115 0.00002 0.00000 0.00002 0.00002 2.10117 A59 2.25500 -0.00004 0.00000 -0.00005 -0.00005 2.25495 A60 2.06567 -0.00001 0.00000 -0.00001 -0.00001 2.06566 A61 2.08225 -0.00001 0.00000 -0.00001 -0.00001 2.08224 A62 2.13527 0.00001 0.00000 0.00001 0.00001 2.13528 A63 2.12164 0.00005 0.00000 0.00006 0.00006 2.12170 A64 2.09409 0.00007 0.00000 0.00008 0.00008 2.09417 A65 2.06744 -0.00012 0.00000 -0.00014 -0.00014 2.06730 A66 1.99599 0.00000 0.00000 0.00000 0.00000 1.99599 A67 2.12733 -0.00000 0.00000 -0.00001 -0.00001 2.12732 A68 2.15986 0.00000 0.00000 0.00000 0.00000 2.15986 A69 2.11257 -0.00001 0.00000 -0.00002 -0.00002 2.11255 A70 2.10200 -0.00002 0.00000 -0.00003 -0.00003 2.10197 A71 2.06861 0.00004 0.00000 0.00004 0.00004 2.06865 A72 2.11220 -0.00001 0.00000 -0.00001 -0.00001 2.11219 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07887 A74 2.09208 0.00003 0.00000 0.00003 0.00003 2.09211 A75 2.09270 0.00011 0.00000 0.00013 0.00013 2.09283 A76 2.09675 -0.00005 0.00000 -0.00005 -0.00005 2.09669 A77 2.09373 -0.00007 0.00000 -0.00008 -0.00008 2.09366 A78 2.09286 0.00011 0.00000 0.00013 0.00013 2.09298 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09309 -0.00006 0.00000 -0.00007 -0.00007 2.09302 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09625 0.00007 0.00000 0.00008 0.00008 2.09634 A83 2.09833 0.00000 0.00000 0.00001 0.00001 2.09834 A84 3.13899 0.00020 0.00000 0.00024 0.00024 3.13922 A85 3.13254 0.00060 0.00000 0.00070 0.00070 3.13324 D1 0.00386 0.00029 0.00000 0.00034 0.00034 0.00420 D2 3.10525 0.00027 0.00000 0.00031 0.00031 3.10556 D3 0.00139 -0.00031 0.00000 -0.00036 -0.00036 0.00103 D4 3.13386 0.00001 0.00000 0.00001 0.00001 3.13387 D5 -2.76483 -0.00024 0.00000 -0.00028 -0.00028 -2.76511 D6 -0.68316 -0.00030 0.00000 -0.00034 -0.00034 -0.68350 D7 1.44351 -0.00029 0.00000 -0.00034 -0.00034 1.44317 D8 -3.10166 -0.00013 0.00000 -0.00015 -0.00015 -3.10181 D9 -0.01112 0.00010 0.00000 0.00012 0.00012 -0.01100 D10 -0.97954 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-0.00669 0.00013 0.00000 0.00015 0.00015 -0.00654 D29 3.13790 0.00002 0.00000 0.00003 0.00003 3.13793 D30 -0.92079 -0.00009 0.00000 -0.00010 -0.00010 -0.92089 D31 1.26221 0.00009 0.00000 0.00011 0.00011 1.26232 D32 -2.97539 -0.00009 0.00000 -0.00010 -0.00010 -2.97550 D33 -2.99593 0.00016 0.00000 0.00019 0.00019 -2.99575 D34 -0.81293 0.00034 0.00000 0.00039 0.00039 -0.81254 D35 1.23265 0.00016 0.00000 0.00018 0.00018 1.23283 D36 1.16750 -0.00019 0.00000 -0.00022 -0.00022 1.16728 D37 -2.93268 -0.00002 0.00000 -0.00002 -0.00002 -2.93270 D38 -0.88710 -0.00020 0.00000 -0.00023 -0.00023 -0.88733 D39 1.13771 0.00001 0.00000 0.00001 0.00001 1.13772 D40 -0.95041 -0.00007 0.00000 -0.00008 -0.00008 -0.95049 D41 -3.04700 0.00001 0.00000 0.00002 0.00002 -3.04698 D42 -3.09023 -0.00023 0.00000 -0.00027 -0.00027 -3.09050 D43 1.10484 -0.00031 0.00000 -0.00036 -0.00036 1.10448 D44 -0.99175 -0.00023 0.00000 -0.00027 -0.00027 -0.99202 D45 -0.98604 0.00014 0.00000 0.00017 0.00017 -0.98587 D46 -3.07416 0.00006 0.00000 0.00008 0.00008 -3.07408 D47 1.11244 0.00014 0.00000 0.00017 0.00017 1.11261 D48 -3.10053 0.00001 0.00000 0.00001 0.00001 -3.10052 D49 0.05442 -0.00006 0.00000 -0.00007 -0.00007 0.05435 D50 1.12533 0.00016 0.00000 0.00019 0.00019 1.12552 D51 -2.00290 0.00010 0.00000 0.00011 0.00011 -2.00279 D52 -0.98707 -0.00018 0.00000 -0.00021 -0.00021 -0.98728 D53 2.16788 -0.00025 0.00000 -0.00029 -0.00029 2.16759 D54 1.11924 -0.00008 0.00000 -0.00010 -0.00010 1.11915 D55 -0.99444 0.00011 0.00000 0.00013 0.00013 -0.99431 D56 -3.07472 0.00002 0.00000 0.00002 0.00002 -3.07470 D57 -1.09670 -0.00029 0.00000 -0.00033 -0.00033 -1.09703 D58 3.07281 -0.00010 0.00000 -0.00011 -0.00011 3.07270 D59 0.99253 -0.00019 0.00000 -0.00022 -0.00022 0.99231 D60 -3.13458 0.00014 0.00000 0.00016 0.00016 -3.13442 D61 1.03493 0.00033 0.00000 0.00038 0.00038 1.03531 D62 -1.04535 0.00024 0.00000 0.00028 0.00028 -1.04507 D63 1.93347 -0.00005 0.00000 -0.00006 -0.00006 1.93341 D64 -1.25396 -0.00008 0.00000 -0.00009 -0.00009 -1.25405 D65 -2.15310 0.00019 0.00000 0.00022 0.00022 -2.15288 D66 0.94266 0.00016 0.00000 0.00019 0.00019 0.94284 D67 -0.10107 -0.00015 0.00000 -0.00018 -0.00018 -0.10125 D68 2.99468 -0.00018 0.00000 -0.00021 -0.00021 2.99447 D69 0.00795 -0.00002 0.00000 -0.00003 -0.00003 0.00793 D70 -3.13147 -0.00009 0.00000 -0.00010 -0.00010 -3.13157 D71 3.13679 0.00004 0.00000 0.00005 0.00005 3.13684 D72 -0.00263 -0.00002 0.00000 -0.00003 -0.00003 -0.00266 D73 3.13474 -0.00001 0.00000 -0.00001 -0.00001 3.13473 D74 0.00402 -0.00006 0.00000 -0.00007 -0.00007 0.00395 D75 0.00553 -0.00007 0.00000 -0.00008 -0.00008 0.00545 D76 -3.12519 -0.00012 0.00000 -0.00014 -0.00014 -3.12533 D77 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D78 0.00344 -0.00002 0.00000 -0.00003 -0.00003 0.00342 D79 -0.00028 0.00006 0.00000 0.00007 0.00007 -0.00021 D80 -3.14026 0.00004 0.00000 0.00004 0.00004 -3.14021 D81 -0.00542 0.00011 0.00000 0.00013 0.00013 -0.00529 D82 -3.13867 -0.00005 0.00000 -0.00005 -0.00005 -3.13872 D83 3.12518 0.00017 0.00000 0.00019 0.00019 3.12538 D84 -0.00806 0.00001 0.00000 0.00001 0.00001 -0.00805 D85 -0.00615 0.00029 0.00000 0.00033 0.00033 -0.00582 D86 -3.13759 -0.00007 0.00000 -0.00008 -0.00008 -3.13767 D87 3.13623 0.00028 0.00000 0.00032 0.00032 3.13655 D88 0.00479 -0.00008 0.00000 -0.00009 -0.00009 0.00470 D89 -3.09904 -0.00008 0.00000 -0.00009 -0.00009 -3.09913 D90 0.03778 0.00005 0.00000 0.00005 0.00005 0.03783 D91 0.04173 -0.00007 0.00000 -0.00008 -0.00008 0.04165 D92 -3.10464 0.00006 0.00000 0.00007 0.00007 -3.10457 D93 3.13853 0.00010 0.00000 0.00011 0.00011 3.13864 D94 0.00053 -0.00001 0.00000 -0.00001 -0.00001 0.00051 D95 -0.00469 0.00012 0.00000 0.00014 0.00014 -0.00456 D96 3.14049 0.00001 0.00000 0.00001 0.00001 3.14050 D97 -3.13575 -0.00018 0.00000 -0.00021 -0.00021 -3.13596 D98 0.00222 -0.00007 0.00000 -0.00008 -0.00008 0.00214 D99 -0.00241 -0.00002 0.00000 -0.00003 -0.00003 -0.00244 D100 3.13555 0.00009 0.00000 0.00010 0.00010 3.13565 D101 3.14073 0.00005 0.00000 0.00006 0.00006 3.14080 D102 0.00389 0.00001 0.00000 0.00001 0.00001 0.00390 D103 0.00385 -0.00007 0.00000 -0.00008 -0.00008 0.00377 D104 -3.13299 -0.00012 0.00000 -0.00014 -0.00014 -3.13313 D105 -3.14103 -0.00003 0.00000 -0.00004 -0.00004 -3.14107 D106 0.00541 -0.00014 0.00000 -0.00017 -0.00017 0.00525 D107 -0.00407 0.00009 0.00000 0.00011 0.00011 -0.00396 D108 -3.14081 -0.00002 0.00000 -0.00002 -0.00002 -3.14084 D109 -0.00172 0.00003 0.00000 0.00003 0.00003 -0.00169 D110 -3.14001 -0.00002 0.00000 -0.00003 -0.00003 -3.14003 D111 3.13521 0.00007 0.00000 0.00009 0.00009 3.13530 D112 -0.00308 0.00002 0.00000 0.00003 0.00003 -0.00305 D113 0.00216 -0.00007 0.00000 -0.00008 -0.00008 0.00208 D114 -3.13889 -0.00006 0.00000 -0.00007 -0.00007 -3.13896 D115 3.13886 0.00004 0.00000 0.00005 0.00005 3.13891 D116 -0.00218 0.00005 0.00000 0.00006 0.00006 -0.00212 D117 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14143 -0.00004 0.00000 -0.00004 -0.00004 -3.14147 D119 3.13801 0.00005 0.00000 0.00006 0.00006 3.13807 D120 -0.00314 0.00001 0.00000 0.00002 0.00002 -0.00312 D121 0.00007 0.00002 0.00000 0.00003 0.00003 0.00009 D122 3.14121 0.00006 0.00000 0.00006 0.00006 3.14128 D123 3.14111 0.00001 0.00000 0.00002 0.00002 3.14113 D124 -0.00093 0.00005 0.00000 0.00005 0.00005 -0.00087 Item Value Threshold Converged? Maximum Force 0.043023 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.044711 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-2.625860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747830 -1.714801 2.552760 2 9 0 -3.592721 -1.142231 1.743797 3 9 0 -7.055372 -1.226951 -1.420933 4 8 0 -0.922470 0.301054 -1.308041 5 7 0 -2.153000 2.078496 0.710203 6 7 0 1.554819 -1.008149 0.219047 7 7 0 -1.854083 2.793708 -0.408506 8 7 0 -3.390863 3.884940 0.827375 9 7 0 8.714799 0.922998 -1.621784 10 6 0 -1.591330 -0.201005 -0.163410 11 6 0 -0.893591 -1.554143 0.236087 12 6 0 -1.463196 0.823487 0.997325 13 6 0 -3.077291 -0.473628 -0.486771 14 6 0 -0.815481 -2.523915 -0.956589 15 6 0 0.477657 -1.369095 0.845713 16 6 0 -3.998345 -0.928117 0.458121 17 6 0 -3.573566 -0.285744 -1.781466 18 6 0 2.663467 -0.969940 1.045300 19 6 0 -5.330442 -1.187855 0.181011 20 6 0 -4.904443 -0.528416 -2.113640 21 6 0 -3.066248 2.750927 1.433703 22 6 0 2.412651 -1.327799 2.346709 23 6 0 -5.755992 -0.977367 -1.119631 24 6 0 3.966759 -0.567022 0.486702 25 6 0 -2.627198 3.862216 -0.295494 26 6 0 5.133172 -0.560266 1.271203 27 6 0 4.064519 -0.183027 -0.860945 28 6 0 6.352863 -0.180396 0.734662 29 6 0 5.280203 0.199446 -1.408930 30 6 0 6.435667 0.203694 -0.613722 31 6 0 7.690660 0.595882 -1.171214 32 1 0 -1.526264 -2.003356 1.002998 33 1 0 -0.407657 1.046841 1.155499 34 1 0 -1.883563 0.428546 1.919169 35 1 0 -0.185075 -2.116408 -1.745739 36 1 0 -1.809609 -2.719931 -1.361799 37 1 0 -0.389348 -3.474669 -0.629319 38 1 0 -1.092039 1.259482 -1.362176 39 1 0 -2.889359 0.050988 -2.547971 40 1 0 -6.002636 -1.538077 0.952805 41 1 0 -5.270075 -0.379984 -3.121388 42 1 0 -3.460388 2.385098 2.369082 43 1 0 3.091785 -1.378300 3.182471 44 1 0 -2.635006 4.641788 -1.041848 45 1 0 5.096134 -0.857759 2.311442 46 1 0 3.173743 -0.183623 -1.474108 47 1 0 7.242356 -0.182021 1.351973 48 1 0 5.339167 0.495217 -2.448952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452263 0.000000 3 F 8.770302 4.691764 0.000000 4 O 4.664693 4.304303 6.321395 0.000000 5 N 5.118490 3.676166 6.284980 2.957501 0.000000 6 N 2.568425 5.370289 8.767714 3.191077 4.849385 7 N 5.988798 4.811121 6.651625 2.808984 1.361025 8 N 7.173761 5.114003 6.679443 4.847392 2.193006 9 N 9.373228 12.925454 15.917315 9.662412 11.175079 10 C 3.891122 2.920429 5.699972 1.417610 2.504955 11 C 2.843774 3.119000 6.389078 2.413902 3.873882 12 C 3.708224 2.992682 6.428430 2.424878 1.460588 13 C 5.040914 2.384980 4.155152 2.432668 2.966546 14 C 3.926084 4.112687 6.390147 2.848756 5.074380 15 C 1.762531 4.174446 7.867936 3.064051 4.338733 16 C 5.247149 1.365042 3.600772 3.753824 3.536745 17 C 6.285077 3.627867 3.624752 2.756225 3.716995 18 C 2.548905 6.297418 10.030164 4.473543 5.709957 19 C 6.545858 2.337532 2.354387 4.885115 4.587508 20 C 7.425025 4.120340 2.365226 4.146458 4.726575 21 C 5.978479 3.940813 6.315502 4.256151 1.345228 22 C 1.721585 6.038413 10.190621 5.208973 5.926733 23 C 7.505330 3.592512 1.357005 5.003278 5.066374 24 C 3.993431 7.684848 11.205443 5.280077 6.670844 25 C 7.113823 5.489574 6.839222 4.075932 2.101891 26 C 4.712384 8.758038 12.500107 6.638160 7.769562 27 C 5.000014 8.144819 11.182815 5.030337 6.800039 28 C 6.089029 10.042814 13.620670 7.571982 8.800733 29 C 6.316782 9.511496 12.417776 6.204325 7.954499 30 C 6.786657 10.389320 13.590676 7.391464 8.890043 31 C 8.210367 11.782742 14.860369 8.619261 10.130919 32 H 2.767044 2.358085 6.086812 3.319001 4.140053 33 H 3.303659 3.909317 7.483332 2.624930 2.075770 34 H 3.452478 2.327942 6.375309 3.369695 2.063137 35 H 4.416864 4.973724 6.935245 2.565044 5.244197 36 H 4.782735 3.913228 5.454403 3.149009 5.237940 37 H 3.809979 4.618825 7.079178 3.873108 5.978497 38 H 5.249591 4.654966 6.461204 0.974818 2.468031 39 H 6.508811 4.509741 4.501001 2.338507 3.907520 40 H 6.939732 2.567110 2.615279 5.856784 5.287547 41 H 8.378119 5.202361 2.606950 4.759591 5.517370 42 H 5.878096 3.584765 6.350986 4.930062 2.134280 43 H 2.450284 6.841647 11.143565 6.252933 6.750505 44 H 8.048044 6.490910 7.357000 4.673929 3.142050 45 H 4.438525 8.712023 12.717155 7.118083 7.983452 46 H 4.944211 7.553732 10.282322 4.128129 6.185676 47 H 6.780131 10.884596 14.601573 8.600780 9.684757 48 H 7.140145 10.001950 12.555767 6.367690 8.283695 6 7 8 9 10 6 N 0.000000 7 N 5.144760 0.000000 8 N 6.983707 2.253860 0.000000 9 N 7.640896 10.801522 12.701124 0.000000 10 C 3.270476 3.016193 4.573284 10.469314 0.000000 11 C 2.508608 4.499095 6.014119 10.095003 1.573982 12 C 3.615110 2.451718 3.621779 10.510053 1.553483 13 C 4.715966 3.489677 4.563160 11.928630 1.544980 14 C 3.049261 5.445750 7.133621 10.156275 2.574293 15 C 1.297409 4.933458 6.524621 8.899030 2.581370 16 C 5.558885 4.381881 4.865275 13.014479 2.590118 17 C 5.551960 3.784794 4.922808 12.348703 2.560185 18 C 1.383204 6.056968 7.763522 6.878602 4.489492 19 C 6.887711 5.318406 5.469278 14.316933 3.882455 20 C 6.884304 4.821689 5.515270 13.705191 3.858407 21 C 6.079498 2.205654 1.326271 12.307331 3.666068 22 C 2.316247 6.540875 7.947440 7.780238 4.858213 23 C 7.432427 5.472805 5.746886 14.603676 4.342983 24 C 2.466512 6.780715 8.606429 5.404606 5.607938 25 C 6.440067 1.323702 1.358137 11.791478 4.195263 26 C 3.756626 7.930466 9.623722 4.837096 6.885209 27 C 2.854085 6.640444 8.659186 4.840173 5.698729 28 C 4.896147 8.803755 10.558209 3.514122 7.994822 29 C 4.241117 7.656963 9.683559 3.516431 6.994973 30 C 5.097523 8.687361 10.591932 2.593845 8.049798 31 C 6.492633 9.824169 11.730832 1.165709 9.370488 32 H 3.331379 5.011150 6.178965 10.969612 2.147838 33 H 2.991862 2.754960 4.130616 9.536658 2.167423 34 H 4.095971 3.318574 3.925638 11.185173 2.195192 35 H 2.848833 5.355653 7.274213 9.405376 2.854836 36 H 4.092512 5.595620 7.135628 11.140094 2.797994 37 H 3.253188 6.441021 8.080526 10.159230 3.518338 38 H 3.827306 1.960624 4.119680 9.816042 1.954318 39 H 5.341244 3.629272 5.132608 11.673676 2.726630 40 H 7.611462 6.150448 6.020482 15.142268 4.742712 41 H 7.624453 5.394539 6.108498 14.125271 4.723858 42 H 6.425658 3.234529 2.152027 12.895733 4.073675 43 H 3.358743 7.400161 8.675996 7.745651 5.874735 44 H 7.146067 2.103893 2.153633 11.957583 5.031259 45 H 4.116023 8.308842 9.834876 5.633480 7.160894 46 H 2.483451 5.939616 8.058789 5.652409 4.942080 47 H 5.857823 9.731365 11.396523 3.497482 8.962743 48 H 4.868225 7.822361 9.921592 3.501728 7.330772 11 12 13 14 15 11 C 0.000000 12 C 2.560676 0.000000 13 C 2.541374 2.547617 0.000000 14 C 1.539167 3.929684 3.088720 0.000000 15 C 1.512021 2.932117 3.900645 2.500822 0.000000 16 C 3.175013 3.128233 1.395607 3.831266 4.514342 17 C 3.586310 3.661384 1.399223 3.646487 4.948548 18 C 3.694426 4.499781 5.962371 4.304123 2.230902 19 C 4.452285 4.434801 2.456164 4.843972 5.848820 20 C 4.760280 4.831969 2.447078 4.694719 6.199315 21 C 4.968737 2.544646 3.753145 6.213164 5.466221 22 C 3.929020 4.633687 6.236800 4.771091 2.449264 23 C 5.080707 5.113969 2.798161 5.179483 6.547856 24 C 4.965905 5.628380 7.111611 5.364917 3.598061 25 C 5.711822 3.501450 4.363337 6.670984 6.189433 26 C 6.195250 6.745506 8.397004 6.648717 4.744371 27 C 5.259876 5.917928 7.157507 5.413252 4.145482 28 C 7.392352 7.884640 9.513448 7.729008 5.995280 29 C 6.625472 7.186996 8.435112 6.691686 5.532466 30 C 7.584866 8.085273 9.537885 7.754776 6.332574 31 C 8.960607 9.409965 10.842559 9.062761 7.743161 32 H 1.090971 2.827552 2.639159 2.148529 2.107777 33 H 2.801173 1.090444 3.483651 4.168637 2.591620 34 H 2.782780 1.087421 2.833276 4.257676 3.155817 35 H 2.178479 4.219120 3.556493 1.089142 2.777285 36 H 2.179769 4.270982 2.723705 1.091288 3.453905 37 H 2.166012 4.719456 4.031327 1.092075 2.713090 38 H 3.241962 2.427982 2.776911 3.815112 3.774671 39 H 3.782924 3.898695 2.135202 3.669277 4.987036 40 H 5.159097 5.117175 3.429733 5.614645 6.483381 41 H 5.639583 5.736242 3.429035 5.396870 7.053556 42 H 5.162920 2.882555 4.058938 6.492614 5.650029 43 H 4.959367 5.510951 7.234588 5.806116 3.506307 44 H 6.561647 4.484505 5.164418 7.393595 7.027252 45 H 6.377214 6.897703 8.647684 6.957248 4.872387 46 H 4.620205 5.350089 6.335169 4.653891 3.749105 47 H 8.325957 8.770602 10.486236 8.703026 6.886697 48 H 7.089188 7.632609 8.696297 7.015839 6.161555 16 17 18 19 20 16 C 0.000000 17 C 2.368297 0.000000 18 C 6.687770 6.881810 0.000000 19 C 1.385184 2.784194 8.043449 0.000000 20 C 2.755853 1.393004 8.212619 2.425234 0.000000 21 C 3.918664 4.451522 6.842905 4.712729 5.168819 22 C 6.695326 7.345918 1.372821 8.041475 8.606601 23 C 2.362424 2.383139 8.693347 1.384583 1.383744 24 C 7.973336 7.879099 1.474091 9.322919 9.244538 25 C 5.039371 4.506583 7.289622 5.747851 5.269644 26 C 9.175021 9.230462 2.513624 10.538956 10.593011 27 C 8.203955 7.694040 2.493181 9.505822 9.062605 28 C 10.381863 10.240899 3.785699 11.739724 11.617267 29 C 9.531460 8.874875 3.773329 10.818424 10.234911 30 C 10.549808 10.089000 4.284771 11.874735 11.462278 31 C 11.900007 11.315143 5.712916 13.212091 12.680254 32 H 2.750312 3.859388 4.315505 3.976490 4.827108 33 H 4.156902 4.519350 3.675779 5.493387 5.778389 34 H 2.906458 4.130499 4.836826 4.185083 5.128844 35 H 4.561805 3.851556 4.149515 5.572197 4.992946 36 H 3.363521 3.035281 5.372616 4.138090 3.866005 37 H 4.548880 4.651443 4.289254 5.504594 5.591931 38 H 4.067639 2.953220 4.986992 5.131759 4.277347 39 H 3.350386 1.081230 6.692367 3.865354 2.141241 40 H 2.152660 3.865871 8.685199 1.081742 3.410063 41 H 3.838050 2.163889 8.980558 3.400315 1.082255 42 H 3.862456 4.936928 7.107059 4.588110 5.537929 43 H 7.608857 8.382199 2.217592 8.943094 9.628642 44 H 5.927263 5.070356 7.995092 6.538004 5.747181 45 H 9.281665 9.604312 2.744735 10.647121 10.940811 46 H 7.465027 6.755078 2.688139 8.721758 8.110793 47 H 11.300841 11.261145 4.656296 12.667206 12.636265 48 H 9.882615 8.971747 4.638518 11.117104 10.300087 21 22 23 24 25 21 C 0.000000 22 C 6.891148 0.000000 23 C 5.258746 8.880600 0.000000 24 C 7.833823 2.540406 9.863091 0.000000 25 C 2.101868 7.701790 5.821521 7.981870 0.000000 26 C 8.844258 3.024410 11.156341 1.405705 9.068419 27 C 8.044957 3.785263 9.855980 1.404693 7.839821 28 C 9.889438 4.409139 12.275909 2.429909 9.901790 29 C 9.178990 4.965900 11.102530 2.430232 8.785363 30 C 10.048220 5.224393 12.259176 2.810773 9.778628 31 C 11.275677 6.628251 13.538472 4.238924 10.857901 32 H 5.016000 4.216276 4.842397 5.701133 6.107623 33 H 3.170081 3.874537 6.154537 4.710346 3.867567 34 H 2.651014 4.661007 5.119239 6.104865 4.153049 35 H 6.488525 4.911030 5.720537 4.962067 6.618997 36 H 6.270906 5.789521 4.320777 6.435713 6.717895 37 H 7.083777 4.617033 5.939511 5.354959 7.677843 38 H 3.733477 5.721250 5.178299 5.687346 3.204489 39 H 4.814010 7.346446 3.363815 7.523133 4.434844 40 H 5.220075 8.532540 2.161069 10.027414 6.489606 41 H 5.950488 9.477485 2.144764 9.918286 5.741667 42 H 1.078940 6.948287 5.361631 8.211022 3.158488 43 H 7.617747 1.078087 9.846420 2.948036 8.500941 44 H 3.144786 8.520395 6.428181 8.547015 1.079277 45 H 8.967582 2.724567 11.382232 2.165570 9.419349 46 H 7.483611 4.060424 8.971948 2.149569 7.169997 47 H 10.718031 5.062446 13.255130 3.409759 10.792502 48 H 9.529651 5.906459 11.271120 3.410267 8.912746 26 27 28 29 30 26 C 0.000000 27 C 2.414618 0.000000 28 C 1.385577 2.789711 0.000000 29 C 2.789604 1.387249 2.426905 0.000000 30 C 2.415175 2.415163 1.404465 1.402666 0.000000 31 C 3.720595 3.721810 2.454521 2.454379 1.428152 32 H 6.819276 6.168041 8.091714 7.549683 8.418859 33 H 5.770352 5.057566 6.883883 6.296516 7.118435 34 H 7.115629 6.594144 8.343415 7.902421 8.699177 35 H 6.309299 4.751828 7.255698 5.945240 7.106233 36 H 7.732985 6.418109 8.801724 7.667491 8.780192 37 H 6.527170 5.543058 7.626932 6.800788 7.753156 38 H 6.999958 5.377932 7.867436 6.459979 7.638143 39 H 8.906218 7.159416 9.810601 8.249921 9.524744 40 H 11.183188 10.318598 12.431784 11.657582 12.656980 41 H 11.294020 9.606406 12.247516 10.704046 11.985552 42 H 9.150398 8.582108 10.273899 9.769769 10.563501 43 H 2.913654 4.327135 4.249867 5.325355 5.300502 44 H 9.631000 8.258039 10.353321 9.084035 10.107279 45 H 1.082576 3.403459 2.127069 3.872044 3.387862 46 H 3.393811 1.081412 3.871109 2.142000 3.395648 47 H 2.144354 3.872423 1.082716 3.408541 2.159509 48 H 3.872471 2.146278 3.408729 1.082868 2.157630 31 32 33 34 35 31 C 0.000000 32 H 9.820128 0.000000 33 H 8.437991 3.252420 0.000000 34 H 10.062018 2.623200 1.773071 0.000000 35 H 8.349479 3.060575 4.298007 4.774222 0.000000 36 H 10.064098 2.487173 4.742450 4.547871 1.775039 37 H 9.063640 2.474227 4.861066 4.895156 1.770026 38 H 8.809803 4.053234 2.617686 3.476233 3.516581 39 H 10.683126 4.322932 4.567960 4.594510 3.557294 40 H 14.020399 4.500768 6.166577 4.665644 6.438993 41 H 13.142913 5.801898 6.631041 6.126125 5.546603 42 H 11.835577 4.986537 3.547236 2.552822 6.922643 43 H 6.633371 5.144626 4.715508 5.441940 5.964047 44 H 11.090783 7.040500 4.765822 5.204201 7.222939 45 H 4.579686 6.846939 5.937628 7.108068 6.777616 46 H 4.593682 5.615830 4.610347 6.120900 3.884726 47 H 2.678167 8.962575 7.750575 9.163891 8.276739 48 H 2.678109 8.080406 6.806052 8.441135 6.150800 36 37 38 39 40 36 H 0.000000 37 H 1.767285 0.000000 38 H 4.043592 4.841801 0.000000 39 H 3.201696 4.728799 2.469196 0.000000 40 H 4.933117 6.145120 6.107327 4.947025 0.000000 41 H 4.532806 6.293566 4.820650 2.486433 4.298473 42 H 6.534973 7.263509 4.560524 5.472802 4.884687 43 H 6.817187 5.571606 6.716851 8.405648 9.365118 44 H 7.414753 8.431491 3.731401 4.838238 7.315074 45 H 8.040502 6.751800 7.501444 9.391902 11.202296 46 H 5.592788 4.923441 4.504661 6.161934 9.588033 47 H 9.784868 8.544587 8.882943 10.858891 13.320212 48 H 7.913538 7.203259 6.567008 8.241104 12.014272 41 42 43 44 45 41 H 0.000000 42 H 6.408269 0.000000 43 H 10.519314 7.599720 0.000000 44 H 6.040387 4.172332 9.321076 0.000000 45 H 11.713334 9.150603 2.246568 10.062808 0.000000 46 H 8.605239 8.085798 4.808086 7.563928 4.298888 47 H 13.289510 11.053206 4.691380 11.249969 2.446114 48 H 10.666497 10.208687 6.346157 9.097331 4.954892 46 47 48 46 H 0.000000 47 H 4.953822 0.000000 48 H 2.469860 4.304394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2675869 0.0616240 0.0587326 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 3071.3405370300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000431 0.000128 -0.000211 Rot= 1.000000 -0.000017 -0.000012 -0.000008 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2432 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2845 2663. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82456780 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000117856 -0.000468540 -0.000123324 2 9 0.000016319 0.000021535 -0.000016956 3 9 -0.000040079 0.000169679 0.000041183 4 8 0.000563018 0.000156414 0.000253782 5 7 0.001051548 0.000685005 0.000600956 6 7 0.000033239 -0.000155059 -0.000033397 7 7 -0.000073265 -0.000019400 -0.000032612 8 7 -0.000209396 -0.000134165 -0.000125441 9 7 -0.016927355 -0.005682362 0.007311080 10 6 -0.001124009 -0.000772625 0.001249468 11 6 -0.000136206 0.001291355 -0.001294109 12 6 -0.000139535 0.000047893 -0.000708292 13 6 0.000125345 0.000052254 -0.000447532 14 6 0.000188728 -0.000591943 0.000463961 15 6 -0.000081099 -0.000132197 0.000381931 16 6 0.000007732 -0.000046179 0.000037564 17 6 -0.000023388 0.000109785 0.000019219 18 6 0.000020624 0.000028803 -0.000026738 19 6 -0.000029646 0.000183128 0.000070793 20 6 0.000075965 -0.000358997 -0.000069209 21 6 -0.000621540 -0.000461878 -0.000385957 22 6 -0.000181097 0.000664686 0.000206577 23 6 0.000037131 -0.000117216 -0.000035949 24 6 0.000055306 -0.000640087 -0.000129877 25 6 0.000122085 0.000082327 0.000092515 26 6 0.000106257 0.000063841 0.000006680 27 6 -0.000022484 0.000531823 0.000061824 28 6 -0.000023001 -0.000199354 0.000219602 29 6 -0.000217384 -0.000048770 -0.000172953 30 6 0.000546488 -0.000072649 -0.000304554 31 6 0.016471191 0.005829022 -0.007012984 32 1 0.000482019 -0.000399436 0.000197934 33 1 0.000045142 -0.000188029 -0.000068243 34 1 0.000165219 0.000177424 0.000166142 35 1 -0.000155799 0.000075095 -0.000095843 36 1 0.000020010 0.000198169 -0.000161843 37 1 -0.000032955 0.000012335 0.000027700 38 1 -0.000375954 -0.000083274 -0.000263025 39 1 -0.000044312 0.000184648 0.000045088 40 1 -0.000000725 -0.000061780 -0.000029154 41 1 -0.000012587 0.000054854 0.000012991 42 1 0.000144815 0.000110415 0.000107527 43 1 0.000038476 -0.000089482 -0.000035346 44 1 0.000026972 0.000014791 0.000018818 45 1 -0.000012710 0.000108857 0.000022631 46 1 0.000033830 -0.000130768 -0.000044278 47 1 -0.000012542 0.000034467 0.000000219 48 1 0.000001754 -0.000034416 0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.016927355 RMS 0.002269354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019292551 RMS 0.001202161 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 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)= 0.00320090 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000283 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 3.33070 0.00001 0.00000 0.00002 0.00002 3.33072 R2 3.25332 -0.00003 0.00000 -0.00009 -0.00009 3.25323 R3 2.57956 -0.00001 0.00000 -0.00004 -0.00004 2.57952 R4 2.56437 -0.00000 0.00000 -0.00001 -0.00001 2.56436 R5 2.67889 0.00012 0.00000 0.00032 0.00032 2.67921 R6 1.84214 -0.00000 0.00000 -0.00001 -0.00001 1.84213 R7 2.57196 -0.00000 0.00000 -0.00000 -0.00000 2.57196 R8 2.76011 -0.00002 0.00000 -0.00004 -0.00004 2.76007 R9 2.54211 0.00000 0.00000 0.00001 0.00001 2.54212 R10 2.45175 -0.00002 0.00000 -0.00005 -0.00005 2.45170 R11 2.61388 -0.00001 0.00000 -0.00003 -0.00003 2.61385 R12 2.50143 -0.00000 0.00000 -0.00000 -0.00000 2.50143 R13 2.50629 -0.00000 0.00000 -0.00001 -0.00001 2.50628 R14 2.56651 0.00000 0.00000 0.00000 0.00000 2.56651 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97440 -0.00015 0.00000 -0.00039 -0.00039 2.97401 R17 2.93566 -0.00001 0.00000 -0.00003 -0.00003 2.93563 R18 2.91959 -0.00006 0.00000 -0.00016 -0.00016 2.91943 R19 2.90860 0.00001 0.00000 0.00002 0.00002 2.90863 R20 2.85731 0.00004 0.00000 0.00010 0.00010 2.85741 R21 2.06164 0.00002 0.00000 0.00006 0.00006 2.06170 R22 2.06064 -0.00000 0.00000 -0.00001 -0.00001 2.06063 R23 2.05493 0.00001 0.00000 0.00003 0.00003 2.05496 R24 2.63732 0.00000 0.00000 0.00001 0.00001 2.63733 R25 2.64415 -0.00001 0.00000 -0.00003 -0.00003 2.64412 R26 2.05818 0.00001 0.00000 0.00001 0.00001 2.05819 R27 2.06223 0.00001 0.00000 0.00002 0.00002 2.06225 R28 2.06372 -0.00001 0.00000 -0.00004 -0.00004 2.06369 R29 2.61762 -0.00001 0.00000 -0.00002 -0.00002 2.61760 R30 2.63240 0.00000 0.00000 0.00001 0.00001 2.63240 R31 2.04323 -0.00000 0.00000 -0.00001 -0.00001 2.04322 R32 2.59426 0.00001 0.00000 0.00003 0.00003 2.59429 R33 2.78563 -0.00006 0.00000 -0.00015 -0.00015 2.78548 R34 2.61648 0.00001 0.00000 0.00002 0.00002 2.61650 R35 2.04420 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61490 -0.00000 0.00000 -0.00000 -0.00000 2.61489 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 0.00000 0.00000 0.00000 0.00000 2.03729 R40 2.65640 0.00007 0.00000 0.00018 0.00018 2.65658 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R43 2.61836 -0.00010 0.00000 -0.00027 -0.00027 2.61809 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65405 0.00018 0.00000 0.00046 0.00046 2.65451 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65065 0.00019 0.00000 0.00049 0.00049 2.65115 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69882 -0.00048 0.00000 -0.00124 -0.00124 2.69758 A1 1.55902 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-0.98553 D46 -3.07408 0.00006 0.00000 0.00015 0.00015 -3.07393 D47 1.11261 0.00013 0.00000 0.00034 0.00034 1.11295 D48 -3.10052 0.00000 0.00000 0.00001 0.00001 -3.10052 D49 0.05435 -0.00006 0.00000 -0.00016 -0.00016 0.05418 D50 1.12552 0.00016 0.00000 0.00040 0.00040 1.12593 D51 -2.00279 0.00009 0.00000 0.00023 0.00023 -2.00256 D52 -0.98728 -0.00017 0.00000 -0.00044 -0.00044 -0.98772 D53 2.16759 -0.00024 0.00000 -0.00061 -0.00061 2.16698 D54 1.11915 -0.00008 0.00000 -0.00020 -0.00020 1.11894 D55 -0.99431 0.00010 0.00000 0.00027 0.00027 -0.99404 D56 -3.07470 0.00002 0.00000 0.00005 0.00005 -3.07465 D57 -1.09703 -0.00027 0.00000 -0.00070 -0.00070 -1.09774 D58 3.07270 -0.00009 0.00000 -0.00023 -0.00023 3.07246 D59 0.99231 -0.00017 0.00000 -0.00045 -0.00045 0.99186 D60 -3.13442 0.00013 0.00000 0.00034 0.00034 -3.13408 D61 1.03531 0.00031 0.00000 0.00081 0.00081 1.03612 D62 -1.04507 0.00023 0.00000 0.00059 0.00059 -1.04448 D63 1.93341 -0.00005 0.00000 -0.00013 -0.00013 1.93328 D64 -1.25405 -0.00007 0.00000 -0.00019 -0.00019 -1.25424 D65 -2.15288 0.00018 0.00000 0.00046 0.00046 -2.15242 D66 0.94284 0.00016 0.00000 0.00040 0.00040 0.94325 D67 -0.10125 -0.00015 0.00000 -0.00038 -0.00038 -0.10162 D68 2.99447 -0.00017 0.00000 -0.00043 -0.00043 2.99404 D69 0.00793 -0.00002 0.00000 -0.00006 -0.00006 0.00786 D70 -3.13157 -0.00008 0.00000 -0.00022 -0.00022 -3.13179 D71 3.13684 0.00004 0.00000 0.00010 0.00010 3.13694 D72 -0.00266 -0.00002 0.00000 -0.00006 -0.00006 -0.00272 D73 3.13473 -0.00000 0.00000 -0.00001 -0.00001 3.13472 D74 0.00395 -0.00006 0.00000 -0.00015 -0.00015 0.00379 D75 0.00545 -0.00006 0.00000 -0.00017 -0.00017 0.00529 D76 -3.12533 -0.00012 0.00000 -0.00030 -0.00030 -3.12563 D77 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D78 0.00342 -0.00002 0.00000 -0.00005 -0.00005 0.00336 D79 -0.00021 0.00006 0.00000 0.00015 0.00015 -0.00006 D80 -3.14021 0.00004 0.00000 0.00010 0.00010 -3.14012 D81 -0.00529 0.00011 0.00000 0.00028 0.00028 -0.00501 D82 -3.13872 -0.00005 0.00000 -0.00012 -0.00012 -3.13884 D83 3.12538 0.00016 0.00000 0.00042 0.00042 3.12580 D84 -0.00805 0.00001 0.00000 0.00002 0.00002 -0.00803 D85 -0.00582 0.00027 0.00000 0.00070 0.00070 -0.00512 D86 -3.13767 -0.00007 0.00000 -0.00018 -0.00018 -3.13785 D87 3.13655 0.00026 0.00000 0.00068 0.00068 3.13723 D88 0.00470 -0.00008 0.00000 -0.00020 -0.00020 0.00450 D89 -3.09913 -0.00008 0.00000 -0.00021 -0.00021 -3.09933 D90 0.03783 0.00004 0.00000 0.00011 0.00011 0.03794 D91 0.04165 -0.00007 0.00000 -0.00018 -0.00018 0.04147 D92 -3.10457 0.00005 0.00000 0.00014 0.00014 -3.10444 D93 3.13864 0.00009 0.00000 0.00024 0.00024 3.13888 D94 0.00051 -0.00001 0.00000 -0.00002 -0.00002 0.00049 D95 -0.00456 0.00011 0.00000 0.00030 0.00030 -0.00426 D96 3.14050 0.00001 0.00000 0.00003 0.00003 3.14053 D97 -3.13596 -0.00017 0.00000 -0.00045 -0.00045 -3.13641 D98 0.00214 -0.00007 0.00000 -0.00018 -0.00018 0.00196 D99 -0.00244 -0.00002 0.00000 -0.00005 -0.00005 -0.00250 D100 3.13565 0.00008 0.00000 0.00021 0.00021 3.13587 D101 3.14080 0.00005 0.00000 0.00014 0.00014 3.14093 D102 0.00390 0.00001 0.00000 0.00002 0.00002 0.00392 D103 0.00377 -0.00007 0.00000 -0.00018 -0.00018 0.00359 D104 -3.13313 -0.00011 0.00000 -0.00029 -0.00029 -3.13342 D105 -3.14107 -0.00003 0.00000 -0.00008 -0.00008 -3.14115 D106 0.00525 -0.00014 0.00000 -0.00036 -0.00036 0.00489 D107 -0.00396 0.00009 0.00000 0.00023 0.00023 -0.00374 D108 -3.14084 -0.00002 0.00000 -0.00005 -0.00005 -3.14089 D109 -0.00169 0.00003 0.00000 0.00007 0.00007 -0.00161 D110 -3.14003 -0.00002 0.00000 -0.00006 -0.00006 -3.14009 D111 3.13530 0.00007 0.00000 0.00019 0.00019 3.13548 D112 -0.00305 0.00002 0.00000 0.00006 0.00006 -0.00300 D113 0.00208 -0.00006 0.00000 -0.00017 -0.00017 0.00191 D114 -3.13896 -0.00006 0.00000 -0.00015 -0.00015 -3.13910 D115 3.13891 0.00004 0.00000 0.00011 0.00011 3.13903 D116 -0.00212 0.00005 0.00000 0.00013 0.00013 -0.00199 D117 -0.00029 -0.00000 0.00000 -0.00001 -0.00001 -0.00030 D118 -3.14147 -0.00003 0.00000 -0.00009 -0.00009 -3.14156 D119 3.13807 0.00005 0.00000 0.00012 0.00012 3.13819 D120 -0.00312 0.00002 0.00000 0.00004 0.00004 -0.00308 D121 0.00009 0.00002 0.00000 0.00005 0.00005 0.00015 D122 3.14128 0.00005 0.00000 0.00014 0.00014 3.14141 D123 3.14113 0.00001 0.00000 0.00003 0.00003 3.14116 D124 -0.00087 0.00004 0.00000 0.00012 0.00012 -0.00076 Item Value Threshold Converged? Maximum Force 0.019293 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.044753 0.001800 NO RMS Displacement 0.003201 0.001200 NO Predicted change in Energy=-7.803486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748700 -1.715669 2.551932 2 9 0 -3.591786 -1.142483 1.743796 3 9 0 -7.055405 -1.225840 -1.419960 4 8 0 -0.922197 0.300752 -1.308192 5 7 0 -2.151858 2.078467 0.709924 6 7 0 1.555548 -1.008148 0.218434 7 7 0 -1.853189 2.793620 -0.408889 8 7 0 -3.390309 3.884525 0.826869 9 7 0 8.691117 0.915947 -1.612208 10 6 0 -1.591016 -0.201399 -0.163368 11 6 0 -0.892894 -1.554303 0.235443 12 6 0 -1.462250 0.823374 0.997030 13 6 0 -3.076923 -0.473750 -0.486790 14 6 0 -0.814953 -2.524162 -0.957188 15 6 0 0.478451 -1.369343 0.845012 16 6 0 -3.997802 -0.928222 0.458289 17 6 0 -3.573440 -0.285530 -1.781329 18 6 0 2.664083 -0.969688 1.044802 19 6 0 -5.330031 -1.187594 0.181518 20 6 0 -4.904415 -0.528078 -2.113211 21 6 0 -3.065358 2.750678 1.433319 22 6 0 2.413224 -1.327402 2.346263 23 6 0 -5.755821 -0.976896 -1.119021 24 6 0 3.967297 -0.566665 0.486304 25 6 0 -2.626459 3.862015 -0.295880 26 6 0 5.133637 -0.559431 1.271084 27 6 0 4.064983 -0.182679 -0.861451 28 6 0 6.353205 -0.179348 0.734782 29 6 0 5.280450 0.199986 -1.409419 30 6 0 6.436003 0.204647 -0.613883 31 6 0 7.690304 0.597054 -1.171104 32 1 0 -1.524778 -2.004214 1.002644 33 1 0 -0.406582 1.046353 1.154827 34 1 0 -1.882339 0.428867 1.919206 35 1 0 -0.185120 -2.116458 -1.746703 36 1 0 -1.809193 -2.720230 -1.362119 37 1 0 -0.388483 -3.474781 -0.630028 38 1 0 -1.092223 1.259079 -1.362631 39 1 0 -2.889424 0.051475 -2.547880 40 1 0 -6.002163 -1.537737 0.953401 41 1 0 -5.270320 -0.379299 -3.120808 42 1 0 -3.459393 2.384892 2.368759 43 1 0 3.092371 -1.377819 3.182022 44 1 0 -2.634405 4.641554 -1.042268 45 1 0 5.096478 -0.856639 2.311391 46 1 0 3.174268 -0.183728 -1.474695 47 1 0 7.242591 -0.180533 1.352223 48 1 0 5.339417 0.495598 -2.449470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452129 0.000000 3 F 8.770400 4.691797 0.000000 4 O 4.664591 4.303983 6.321330 0.000000 5 N 5.118760 3.676521 6.284873 2.957216 0.000000 6 N 2.568425 5.370273 8.768138 3.191085 4.849084 7 N 5.989155 4.811411 6.651419 2.808893 1.361025 8 N 7.174219 5.113918 6.678098 4.847008 2.193007 9 N 9.345986 12.898435 15.892677 9.637775 11.149612 10 C 3.891034 2.919931 5.699829 1.417778 2.504990 11 C 2.843764 3.119093 6.389428 2.413483 3.873905 12 C 3.708472 2.992854 6.428414 2.424632 1.460564 13 C 5.040991 2.384912 4.155089 2.432570 2.966763 14 C 3.925888 4.112804 6.390857 2.848657 5.074522 15 C 1.762542 4.174459 7.868270 3.063873 4.338683 16 C 5.247161 1.365022 3.600740 3.753689 3.537091 17 C 6.285169 3.627839 3.624756 2.756207 3.716950 18 C 2.548847 6.297170 10.030410 4.473478 5.709350 19 C 6.545892 2.337572 2.354381 4.885019 4.587718 20 C 7.425069 4.120315 2.365211 4.146454 4.726600 21 C 5.978846 3.940841 6.314616 4.255720 1.345232 22 C 1.721538 6.037989 10.190667 5.208739 5.926004 23 C 7.505363 3.592518 1.357003 5.003208 5.066442 24 C 3.993294 7.684569 11.205727 5.280131 6.670142 25 C 7.114232 5.489730 6.838522 4.075767 2.101888 26 C 4.712232 8.757649 12.500343 6.638201 7.768645 27 C 4.999897 8.144609 11.183164 5.030432 6.799347 28 C 6.088743 10.042340 13.620899 7.572035 8.799684 29 C 6.316549 9.511128 12.417987 6.204291 7.953584 30 C 6.786414 10.388935 13.590958 7.391509 8.889039 31 C 8.209479 11.781689 14.860041 8.618687 10.129215 32 H 2.766271 2.358900 6.087916 3.319026 4.140917 33 H 3.303839 3.909401 7.483264 2.624545 2.075858 34 H 3.452788 2.328544 6.375633 3.369626 2.063053 35 H 4.417116 4.973689 6.935473 2.564855 5.244089 36 H 4.782443 3.913264 5.455207 3.148969 5.238156 37 H 3.809532 4.619070 7.080224 3.872907 5.978589 38 H 5.249946 4.654589 6.460468 0.974814 2.467733 39 H 6.508981 4.509694 4.501015 2.338578 3.907172 40 H 6.939821 2.567268 2.615233 5.856697 5.287822 41 H 8.378215 5.202336 2.606923 4.759645 5.517240 42 H 5.878452 3.584757 6.350045 4.929601 2.134309 43 H 2.450295 6.841186 11.143549 6.252709 6.749749 44 H 8.048476 6.491057 7.356236 4.673856 3.142045 45 H 4.438352 8.711476 12.717215 7.117962 7.982350 46 H 4.944082 7.553634 10.282763 4.128374 6.185281 47 H 6.779865 10.884044 14.601725 8.600768 9.683559 48 H 7.139917 10.001660 12.556069 6.367754 8.282901 6 7 8 9 10 6 N 0.000000 7 N 5.144556 0.000000 8 N 6.983548 2.253865 0.000000 9 N 7.613786 10.777570 12.677634 0.000000 10 C 3.270700 3.016480 4.573051 10.443652 0.000000 11 C 2.508674 4.499085 6.013960 10.068228 1.573777 12 C 3.614940 2.451798 3.621741 10.483681 1.553469 13 C 4.716217 3.489885 4.562726 11.903133 1.544893 14 C 3.049534 5.445858 7.133484 10.130585 2.574423 15 C 1.297383 4.933465 6.524627 8.871774 2.581398 16 C 5.559102 4.382176 4.864918 12.988325 2.589855 17 C 5.552274 3.784708 4.921950 12.324427 2.560250 18 C 1.383190 6.056521 7.763153 6.851311 4.489523 19 C 6.888016 5.318559 5.468582 14.291079 3.882237 20 C 6.884632 4.821657 5.514314 13.681181 3.858396 21 C 6.079267 2.205658 1.326267 12.282352 3.665768 22 C 2.316288 6.540334 7.946933 7.753324 4.857990 23 C 7.432757 5.472806 5.745916 14.578755 4.342841 24 C 2.466414 6.780188 8.606012 5.377394 5.608061 25 C 6.439891 1.323702 1.358137 11.768584 4.195359 26 C 3.756613 7.929754 9.623083 4.811006 6.885260 27 C 2.853912 6.639874 8.658750 4.813702 5.698947 28 C 4.896023 8.802922 10.557443 3.489106 7.994862 29 C 4.240800 7.656161 9.682916 3.490899 6.995055 30 C 5.097300 8.686513 10.591207 2.566737 8.049899 31 C 6.491742 9.822634 11.729422 1.139251 9.369950 32 H 3.330997 5.011934 6.179672 10.942088 2.148049 33 H 2.991281 2.755144 4.131029 9.510080 2.167351 34 H 4.095938 3.318574 3.925398 11.158230 2.195272 35 H 2.849567 5.355470 7.273809 9.380893 2.854985 36 H 4.092781 5.595813 7.135432 11.114893 2.798055 37 H 3.253217 6.441049 8.080401 10.133228 3.518364 38 H 3.827633 1.960487 4.119232 9.792537 1.954487 39 H 5.341635 3.628832 5.131480 11.650396 2.726849 40 H 7.611809 6.150647 6.019860 15.116064 4.742487 41 H 7.624858 5.394321 6.107274 14.102314 4.723916 42 H 6.425437 3.234544 2.151999 12.870151 4.073254 43 H 3.358770 7.399601 8.675491 7.719583 5.874497 44 H 7.145923 2.103885 2.153638 11.936182 5.031434 45 H 4.116019 8.307959 9.834022 5.608753 7.160751 46 H 2.483265 5.939349 8.058632 5.627061 4.942451 47 H 5.857720 9.730382 11.395581 3.476830 8.962705 48 H 4.867919 7.821666 9.921055 3.480171 7.330960 11 12 13 14 15 11 C 0.000000 12 C 2.560768 0.000000 13 C 2.541495 2.547827 0.000000 14 C 1.539178 3.929880 3.089009 0.000000 15 C 1.512075 2.932139 3.900829 2.500884 0.000000 16 C 3.175231 3.128475 1.395614 3.831597 4.514530 17 C 3.586431 3.661430 1.399210 3.646908 4.948751 18 C 3.694445 4.499331 5.962456 4.304421 2.230836 19 C 4.452591 4.434950 2.456157 4.844482 5.849078 20 C 4.760422 4.832031 2.447024 4.695152 6.199521 21 C 4.968639 2.544564 3.752851 6.213114 5.466192 22 C 3.929054 4.633095 6.236716 4.771388 2.449258 23 C 5.080948 5.114039 2.798101 5.180000 6.548097 24 C 4.965866 5.627880 7.111722 5.365201 3.597918 25 C 5.711748 3.501477 4.363281 6.670993 6.189444 26 C 6.195273 6.744849 8.397069 6.649142 4.744287 27 C 5.259760 5.917466 7.157647 5.413454 4.145287 28 C 7.392280 7.883880 9.513476 7.729386 5.995080 29 C 6.625200 7.186349 8.435096 6.691743 5.532129 30 C 7.584722 8.084570 9.537931 7.755038 6.332318 31 C 8.959799 9.408574 10.841959 9.062403 7.742240 32 H 1.091006 2.828284 2.640055 2.148288 2.107328 33 H 2.800925 1.090438 3.483725 4.168447 2.591304 34 H 2.783347 1.087437 2.833825 4.258325 3.156070 35 H 2.178501 4.219211 3.556458 1.089150 2.777677 36 H 2.179724 4.271193 2.723970 1.091296 3.453931 37 H 2.166034 4.719579 4.031676 1.092055 2.712966 38 H 3.241711 2.427912 2.776477 3.814994 3.774825 39 H 3.783060 3.898595 2.135207 3.669828 4.987286 40 H 5.159492 5.117378 3.429759 5.615206 6.483707 41 H 5.639762 5.736237 3.428989 5.397406 7.053813 42 H 5.162868 2.882456 4.058605 6.492595 5.650017 43 H 4.959416 5.510355 7.234480 5.806405 3.506318 44 H 6.561559 4.484550 5.164370 7.393588 7.027275 45 H 6.377215 6.896876 8.647595 6.957676 4.872301 46 H 4.620050 5.349858 6.335413 4.653958 3.748887 47 H 8.325897 8.769735 10.486197 8.703447 6.886518 48 H 7.088904 7.632069 8.696351 7.015848 6.161219 16 17 18 19 20 16 C 0.000000 17 C 2.368339 0.000000 18 C 6.687782 6.881990 0.000000 19 C 1.385175 2.784260 8.043545 0.000000 20 C 2.755844 1.393008 8.212809 2.425261 0.000000 21 C 3.918474 4.450918 6.842409 4.712297 5.168196 22 C 6.695151 7.345928 1.372840 8.041373 8.606607 23 C 2.362394 2.383155 8.693501 1.384591 1.383742 24 C 7.973351 7.879335 1.474013 9.323024 9.244796 25 C 5.039417 4.506158 7.289213 5.747675 5.269222 26 C 9.174957 9.230679 2.513605 10.538980 10.593250 27 C 8.204027 7.694301 2.493131 9.505995 9.062909 28 C 10.381745 10.241112 3.785548 11.739705 11.617517 29 C 9.531377 8.874987 3.773157 10.818446 10.235081 30 C 10.549751 10.089210 4.284587 11.874787 11.462546 31 C 11.899295 11.314736 5.712076 13.211498 12.679923 32 H 2.751351 3.860233 4.314925 3.977571 4.827989 33 H 4.157039 4.519282 3.674985 5.493469 5.778357 34 H 2.907086 4.130877 4.836372 4.185581 5.129237 35 H 4.561846 3.851520 4.150366 5.572337 4.992898 36 H 3.363806 3.035798 5.372883 4.138610 3.866532 37 H 4.549350 4.651963 4.289372 5.505336 5.592542 38 H 4.067237 2.952551 4.987281 5.131239 4.276694 39 H 3.350427 1.081226 6.692651 3.865420 2.141264 40 H 2.152697 3.865937 8.685324 1.081741 3.410069 41 H 3.838041 2.163885 8.980848 3.400333 1.082254 42 H 3.862189 4.936334 7.106548 4.587588 5.537286 43 H 7.608641 8.382182 2.217591 8.942934 9.628611 44 H 5.927304 5.069927 7.994741 6.537815 5.746735 45 H 9.281436 9.604374 2.744736 10.646971 10.940883 46 H 7.465205 6.755439 2.688101 8.722035 8.111190 47 H 11.300646 11.261292 4.656180 12.667106 12.636447 48 H 9.882611 8.971934 4.638363 11.117211 10.300344 21 22 23 24 25 21 C 0.000000 22 C 6.890505 0.000000 23 C 5.258122 8.880560 0.000000 24 C 7.833252 2.540336 9.863285 0.000000 25 C 2.101864 7.701258 5.821128 7.981394 0.000000 26 C 8.843453 3.024307 11.156486 1.405802 9.067726 27 C 8.044396 3.785251 9.856232 1.404789 7.839313 28 C 9.888495 4.408894 12.276041 2.429879 9.900972 29 C 9.178218 4.965787 11.102642 2.430204 8.784625 30 C 10.047346 5.224212 12.259355 2.810666 9.777816 31 C 11.274102 6.627441 13.538032 4.238163 10.856407 32 H 5.016758 4.215595 4.843405 5.700530 6.108396 33 H 3.170389 3.873699 6.154533 4.709519 3.867862 34 H 2.650741 4.660335 5.119654 6.104305 4.152930 35 H 6.488245 4.911860 5.720603 4.962937 6.618698 36 H 6.270826 5.789722 4.321363 6.436020 6.717942 37 H 7.083742 4.617262 5.940274 5.355013 7.677810 38 H 3.733023 5.721358 5.177651 5.687763 3.204234 39 H 4.813170 7.346565 3.363840 7.523496 4.434059 40 H 5.219736 8.532470 2.161055 10.027527 6.489484 41 H 5.949680 9.477585 2.144758 9.918667 5.740990 42 H 1.078940 6.947608 5.360952 8.210423 3.158476 43 H 7.617090 1.078089 9.846329 2.947942 8.500393 44 H 3.144784 8.519926 6.427761 8.546611 1.079277 45 H 8.966566 2.724461 11.382205 2.165658 9.418456 46 H 7.483329 4.060406 8.972297 2.149664 7.169803 47 H 10.716921 5.062234 13.255186 3.409760 10.791506 48 H 9.528992 5.906352 11.271320 3.410262 8.912121 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385435 2.789970 0.000000 29 C 2.789869 1.387105 2.427406 0.000000 30 C 2.415176 2.415170 1.404709 1.402927 0.000000 31 C 3.719985 3.721131 2.454187 2.453947 1.427497 32 H 6.818647 6.167517 8.091014 7.549018 8.418210 33 H 5.769410 5.056757 6.882841 6.295556 7.117428 34 H 7.114824 6.593685 8.342480 7.901751 8.698370 35 H 6.310353 4.752530 7.256711 5.945765 7.107044 36 H 7.733415 6.418394 8.802149 7.667655 8.780548 37 H 6.527428 5.543001 7.627120 6.800600 7.753197 38 H 7.000341 5.378348 7.867822 6.460250 7.638497 39 H 8.906582 7.159794 9.810981 8.250150 9.525093 40 H 11.183204 10.318784 12.431739 11.657613 12.657024 41 H 11.294401 9.606833 12.247935 10.704353 11.985978 42 H 9.149540 8.581545 10.272891 9.768996 10.562598 43 H 2.913453 4.327124 4.249513 5.325269 5.300281 44 H 9.630386 8.257586 10.352591 9.083350 10.106531 45 H 1.082567 3.403693 2.126918 3.872303 3.387903 46 H 3.394051 1.081408 3.871363 2.141844 3.395695 47 H 2.144256 3.872667 1.082701 3.409027 2.159751 48 H 3.872720 2.146171 3.409220 1.082852 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.818834 0.000000 33 H 8.436313 3.252611 0.000000 34 H 10.060507 2.624465 1.772971 0.000000 35 H 8.349656 3.060424 4.297824 4.774737 0.000000 36 H 10.063862 2.487102 4.742308 4.548544 1.774841 37 H 9.063079 2.473733 4.860729 4.895780 1.770130 38 H 8.809526 4.053481 2.617813 3.476203 3.516332 39 H 10.682874 4.323695 4.567748 4.594726 3.557397 40 H 14.019789 4.501889 6.166735 4.666182 6.439213 41 H 13.142769 5.802784 6.630949 6.126442 5.546634 42 H 11.833965 4.987309 3.547530 2.552495 6.922430 43 H 6.632558 5.143940 4.714743 5.441190 5.964886 44 H 11.089373 7.041248 4.766119 5.204101 7.222600 45 H 4.579184 6.846224 5.936556 7.107055 6.778683 46 H 4.593078 5.615373 4.609769 6.120712 3.885218 47 H 2.678109 8.961851 7.749456 9.162816 8.277804 48 H 2.677906 8.079810 6.805204 8.440590 6.151197 36 37 38 39 40 36 H 0.000000 37 H 1.767405 0.000000 38 H 4.043383 4.841630 0.000000 39 H 3.202386 4.729412 2.468411 0.000000 40 H 4.933652 6.145957 6.106855 4.947091 0.000000 41 H 4.533469 6.294309 4.819955 2.486459 4.298460 42 H 6.534897 7.263537 4.560067 5.472023 4.884253 43 H 6.817376 5.571833 6.716988 8.405744 9.364981 44 H 7.414793 8.431430 3.731233 4.837430 7.314925 45 H 8.040892 6.752142 7.501648 9.392114 11.202136 46 H 5.592978 4.923179 4.505241 6.162419 9.588320 47 H 9.785322 8.544863 8.883246 10.859206 13.320081 48 H 7.913692 7.202994 6.567353 8.241405 12.014384 41 42 43 44 45 41 H 0.000000 42 H 6.407461 0.000000 43 H 10.519378 7.599012 0.000000 44 H 6.039648 4.172318 9.320592 0.000000 45 H 11.713546 9.149521 2.246347 10.061994 0.000000 46 H 8.605755 8.085505 4.808074 7.563797 4.299086 47 H 13.289864 11.052023 4.691054 11.249052 2.446001 48 H 10.666896 10.208027 6.346071 9.096759 4.955135 46 47 48 46 H 0.000000 47 H 4.954062 0.000000 48 H 2.469725 4.304892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2677356 0.0616739 0.0587764 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 3072.2371899121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000418 -0.000227 0.000207 Rot= 1.000000 -0.000017 0.000008 0.000016 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3378 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 3508 3137. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82402653 A.U. after 12 cycles NFock= 12 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 0.000017216 -0.000415030 -0.000123082 2 9 0.000012300 0.000016689 -0.000014491 3 9 -0.000040971 0.000155598 0.000036949 4 8 0.000536704 0.000147919 0.000248081 5 7 0.001023311 0.000672062 0.000594509 6 7 0.000043493 -0.000136406 -0.000004533 7 7 -0.000047680 -0.000003871 -0.000013491 8 7 -0.000179008 -0.000110471 -0.000109295 9 7 0.037814609 0.011804224 -0.016785427 10 6 -0.001022205 -0.000675843 0.001090152 11 6 -0.000101066 0.001135796 -0.001148988 12 6 -0.000158326 0.000005134 -0.000645410 13 6 0.000109814 0.000037201 -0.000378590 14 6 0.000157602 -0.000514367 0.000411103 15 6 -0.000128472 -0.000160211 0.000392288 16 6 0.000009140 -0.000041322 0.000031330 17 6 -0.000019551 0.000101683 0.000022938 18 6 -0.000034063 0.000005007 0.000075056 19 6 -0.000030950 0.000171081 0.000062684 20 6 0.000070844 -0.000335439 -0.000067103 21 6 -0.000625002 -0.000458431 -0.000391521 22 6 -0.000128190 0.000622729 0.000115984 23 6 0.000035381 -0.000103311 -0.000031650 24 6 0.000262461 -0.000527201 -0.000221633 25 6 0.000086605 0.000061184 0.000069762 26 6 -0.000247957 -0.000014048 0.000015125 27 6 -0.000248315 0.000388213 0.000293546 28 6 0.000073547 0.000057703 -0.000604139 29 6 0.000528730 -0.000025345 0.000297652 30 6 -0.001104722 -0.000552442 0.000419559 31 6 -0.036913195 -0.011273109 0.016467247 32 1 0.000421774 -0.000353036 0.000170609 33 1 0.000043150 -0.000176647 -0.000080445 34 1 0.000161117 0.000167888 0.000157390 35 1 -0.000134697 0.000063487 -0.000084196 36 1 0.000016307 0.000174955 -0.000149538 37 1 -0.000034112 0.000008882 0.000026265 38 1 -0.000365283 -0.000084527 -0.000255254 39 1 -0.000042998 0.000172351 0.000040122 40 1 0.000001432 -0.000059103 -0.000025725 41 1 -0.000012418 0.000051039 0.000012015 42 1 0.000144003 0.000103328 0.000104127 43 1 0.000033015 -0.000090072 -0.000039598 44 1 0.000025354 0.000014679 0.000018448 45 1 -0.000045207 0.000090135 0.000038728 46 1 0.000007761 -0.000133408 -0.000023820 47 1 0.000018851 0.000034815 0.000017363 48 1 0.000009866 -0.000020141 -0.000031102 ------------------------------------------------------------------- Cartesian Forces: Max 0.037814609 RMS 0.005018300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043022281 RMS 0.002671264 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 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)= 0.00316510 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000115 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 3.33072 -0.00004 0.00000 -0.00005 -0.00005 3.33067 R2 3.25323 0.00006 0.00000 0.00007 0.00007 3.25330 R3 2.57952 -0.00001 0.00000 -0.00001 -0.00001 2.57950 R4 2.56436 0.00000 0.00000 0.00000 0.00000 2.56437 R5 2.67921 0.00011 0.00000 0.00013 0.00013 2.67934 R6 1.84213 -0.00001 0.00000 -0.00001 -0.00001 1.84212 R7 2.57196 -0.00000 0.00000 -0.00000 -0.00000 2.57196 R8 2.76007 -0.00001 0.00000 -0.00001 -0.00001 2.76006 R9 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R10 2.45170 0.00005 0.00000 0.00005 0.00005 2.45175 R11 2.61385 0.00002 0.00000 0.00002 0.00002 2.61387 R12 2.50143 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50628 0.00000 0.00000 0.00000 0.00000 2.50628 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56651 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97401 -0.00013 0.00000 -0.00015 -0.00015 2.97386 R17 2.93563 -0.00001 0.00000 -0.00001 -0.00001 2.93562 R18 2.91943 -0.00005 0.00000 -0.00006 -0.00006 2.91936 R19 2.90863 0.00001 0.00000 0.00001 0.00001 2.90863 R20 2.85741 0.00004 0.00000 0.00005 0.00005 2.85746 R21 2.06170 0.00002 0.00000 0.00003 0.00003 2.06173 R22 2.06063 -0.00001 0.00000 -0.00001 -0.00001 2.06062 R23 2.05496 0.00001 0.00000 0.00001 0.00001 2.05497 R24 2.63733 0.00001 0.00000 0.00001 0.00001 2.63734 R25 2.64412 -0.00001 0.00000 -0.00001 -0.00001 2.64411 R26 2.05819 0.00001 0.00000 0.00001 0.00001 2.05820 R27 2.06225 0.00001 0.00000 0.00001 0.00001 2.06226 R28 2.06369 -0.00001 0.00000 -0.00001 -0.00001 2.06367 R29 2.61760 -0.00000 0.00000 -0.00000 -0.00000 2.61760 R30 2.63240 0.00000 0.00000 0.00001 0.00001 2.63241 R31 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R32 2.59429 -0.00002 0.00000 -0.00002 -0.00002 2.59427 R33 2.78548 0.00013 0.00000 0.00015 0.00015 2.78563 R34 2.61650 0.00000 0.00000 0.00001 0.00001 2.61650 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61489 -0.00000 0.00000 -0.00000 -0.00000 2.61489 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00001 0.00000 -0.00001 -0.00001 2.03729 R40 2.65658 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61809 0.00023 0.00000 0.00027 0.00027 2.61836 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65451 -0.00041 0.00000 -0.00047 -0.00047 2.65404 R48 2.04601 0.00003 0.00000 0.00003 0.00003 2.04604 R49 2.65115 -0.00041 0.00000 -0.00048 -0.00048 2.65067 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55903 -0.00000 0.00000 -0.00000 -0.00000 1.55903 A2 1.88705 0.00001 0.00000 0.00001 0.00001 1.88706 A3 2.10541 0.00005 0.00000 0.00006 0.00006 2.10547 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27093 -0.00004 0.00000 -0.00004 -0.00004 2.27088 A6 1.96553 0.00003 0.00000 0.00004 0.00004 1.96557 A7 1.79849 0.00000 0.00000 0.00000 0.00000 1.79849 A8 1.79881 -0.00000 0.00000 -0.00000 -0.00000 1.79880 A9 1.87532 -0.00014 0.00000 -0.00017 -0.00017 1.87515 A10 1.90754 -0.00014 0.00000 -0.00017 -0.00017 1.90738 A11 1.92530 -0.00006 0.00000 -0.00007 -0.00007 1.92522 A12 1.91880 0.00010 0.00000 0.00011 0.00011 1.91891 A13 1.90515 0.00013 0.00000 0.00016 0.00016 1.90531 A14 1.93093 0.00011 0.00000 0.00013 0.00013 1.93106 A15 1.94743 0.00011 0.00000 0.00013 0.00013 1.94755 A16 1.98157 0.00007 0.00000 0.00008 0.00008 1.98164 A17 1.85020 0.00016 0.00000 0.00018 0.00018 1.85038 A18 1.92146 0.00001 0.00000 0.00001 0.00001 1.92147 A19 1.89058 -0.00013 0.00000 -0.00015 -0.00015 1.89043 A20 1.86735 -0.00024 0.00000 -0.00028 -0.00028 1.86707 A21 1.96156 0.00003 0.00000 0.00003 0.00003 1.96160 A22 1.88580 0.00006 0.00000 0.00006 0.00006 1.88587 A23 1.87135 -0.00004 0.00000 -0.00004 -0.00004 1.87131 A24 1.89994 -0.00003 0.00000 -0.00003 -0.00003 1.89991 A25 1.94133 0.00003 0.00000 0.00004 0.00004 1.94137 A26 1.90230 -0.00006 0.00000 -0.00007 -0.00007 1.90223 A27 2.15350 -0.00009 0.00000 -0.00010 -0.00010 2.15340 A28 2.10747 0.00007 0.00000 0.00008 0.00008 2.10755 A29 2.02214 0.00002 0.00000 0.00002 0.00002 2.02217 A30 1.93381 0.00000 0.00000 0.00001 0.00001 1.93381 A31 1.93327 -0.00002 0.00000 -0.00003 -0.00003 1.93324 A32 1.91362 0.00001 0.00000 0.00001 0.00001 1.91364 A33 1.90194 -0.00012 0.00000 -0.00014 -0.00014 1.90181 A34 1.89356 0.00006 0.00000 0.00007 0.00007 1.89363 A35 1.88657 0.00007 0.00000 0.00008 0.00008 1.88665 A36 1.97700 -0.00001 0.00000 -0.00002 -0.00002 1.97698 A37 2.10068 -0.00002 0.00000 -0.00003 -0.00003 2.10066 A38 2.20471 0.00004 0.00000 0.00004 0.00004 2.20475 A39 2.08585 -0.00002 0.00000 -0.00003 -0.00003 2.08582 A40 2.03181 0.00003 0.00000 0.00003 0.00003 2.03184 A41 2.16553 -0.00000 0.00000 -0.00000 -0.00000 2.16553 A42 2.13656 -0.00002 0.00000 -0.00002 -0.00002 2.13653 A43 2.06390 0.00001 0.00000 0.00001 0.00001 2.06392 A44 2.08268 0.00001 0.00000 0.00001 0.00001 2.08269 A45 1.99619 -0.00005 0.00000 -0.00005 -0.00005 1.99614 A46 2.08266 0.00003 0.00000 0.00003 0.00003 2.08269 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04311 -0.00001 0.00000 -0.00001 -0.00001 2.04310 A49 2.11253 0.00002 0.00000 0.00003 0.00003 2.11256 A50 2.12754 -0.00001 0.00000 -0.00001 -0.00001 2.12752 A51 2.06371 0.00001 0.00000 0.00001 0.00001 2.06371 A52 2.11872 -0.00000 0.00000 -0.00000 -0.00000 2.11872 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14696 0.00001 0.00000 0.00001 0.00001 2.14698 A56 2.21031 -0.00001 0.00000 -0.00002 -0.00002 2.21029 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92701 A58 2.10126 0.00001 0.00000 0.00001 0.00001 2.10127 A59 2.25491 -0.00003 0.00000 -0.00004 -0.00004 2.25488 A60 2.06564 -0.00000 0.00000 -0.00001 -0.00001 2.06564 A61 2.08223 -0.00000 0.00000 -0.00001 -0.00001 2.08222 A62 2.13531 0.00001 0.00000 0.00001 0.00001 2.13532 A63 2.12165 0.00005 0.00000 0.00006 0.00006 2.12171 A64 2.09408 0.00007 0.00000 0.00008 0.00008 2.09417 A65 2.06744 -0.00012 0.00000 -0.00014 -0.00014 2.06730 A66 1.99600 0.00000 0.00000 0.00000 0.00000 1.99600 A67 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A68 2.15987 0.00000 0.00000 0.00000 0.00000 2.15987 A69 2.11256 -0.00001 0.00000 -0.00002 -0.00002 2.11254 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06863 0.00003 0.00000 0.00004 0.00004 2.06867 A72 2.11221 -0.00001 0.00000 -0.00001 -0.00001 2.11219 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09211 A75 2.09271 0.00011 0.00000 0.00013 0.00013 2.09284 A76 2.09676 -0.00005 0.00000 -0.00006 -0.00006 2.09671 A77 2.09371 -0.00006 0.00000 -0.00007 -0.00007 2.09364 A78 2.09285 0.00011 0.00000 0.00013 0.00013 2.09297 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09310 -0.00006 0.00000 -0.00007 -0.00007 2.09303 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09637 0.00006 0.00000 0.00007 0.00007 2.09645 A83 2.09821 0.00001 0.00000 0.00002 0.00002 2.09823 A84 3.13967 0.00014 0.00000 0.00017 0.00017 3.13983 A85 3.13461 0.00046 0.00000 0.00053 0.00053 3.13515 D1 0.00491 0.00024 0.00000 0.00028 0.00028 0.00519 D2 3.10622 0.00023 0.00000 0.00026 0.00026 3.10649 D3 0.00026 -0.00026 0.00000 -0.00030 -0.00030 -0.00004 D4 3.13390 0.00002 0.00000 0.00002 0.00002 3.13392 D5 -2.76573 -0.00024 0.00000 -0.00027 -0.00027 -2.76601 D6 -0.68425 -0.00028 0.00000 -0.00033 -0.00033 -0.68458 D7 1.44243 -0.00028 0.00000 -0.00032 -0.00032 1.44211 D8 -3.10216 -0.00014 0.00000 -0.00016 -0.00016 -3.10232 D9 -0.01075 0.00008 0.00000 0.00010 0.00010 -0.01065 D10 -0.97980 -0.00008 0.00000 -0.00009 -0.00009 -0.97989 D11 1.11680 -0.00005 0.00000 -0.00006 -0.00006 1.11674 D12 -3.11830 -0.00011 0.00000 -0.00013 -0.00013 -3.11844 D13 2.22378 -0.00036 0.00000 -0.00041 -0.00041 2.22337 D14 -1.96280 -0.00033 0.00000 -0.00039 -0.00039 -1.96318 D15 0.08528 -0.00039 0.00000 -0.00046 -0.00046 0.08483 D16 0.00771 -0.00003 0.00000 -0.00004 -0.00004 0.00768 D17 -3.13909 0.00001 0.00000 0.00001 0.00001 -3.13908 D18 3.09283 0.00023 0.00000 0.00026 0.00026 3.09309 D19 -0.05397 0.00026 0.00000 0.00031 0.00031 -0.05367 D20 -0.00867 -0.00015 0.00000 -0.00017 -0.00017 -0.00884 D21 -3.10712 -0.00013 0.00000 -0.00015 -0.00015 -3.10728 D22 0.00905 -0.00006 0.00000 -0.00007 -0.00007 0.00898 D23 -3.13324 -0.00006 0.00000 -0.00007 -0.00007 -3.13331 D24 0.01063 -0.00011 0.00000 -0.00013 -0.00013 0.01050 D25 -3.13353 -0.00004 0.00000 -0.00004 -0.00004 -3.13358 D26 -0.00113 -0.00004 0.00000 -0.00004 -0.00004 -0.00117 D27 -3.13727 -0.00008 0.00000 -0.00009 -0.00009 -3.13736 D28 -0.00623 0.00010 0.00000 0.00011 0.00011 -0.00612 D29 3.13798 0.00002 0.00000 0.00002 0.00002 3.13800 D30 -0.92110 -0.00008 0.00000 -0.00009 -0.00009 -0.92119 D31 1.26254 0.00008 0.00000 0.00010 0.00010 1.26263 D32 -2.97572 -0.00007 0.00000 -0.00009 -0.00009 -2.97581 D33 -2.99536 0.00013 0.00000 0.00015 0.00015 -2.99521 D34 -0.81172 0.00028 0.00000 0.00033 0.00033 -0.81139 D35 1.23321 0.00013 0.00000 0.00015 0.00015 1.23336 D36 1.16682 -0.00016 0.00000 -0.00018 -0.00018 1.16663 D37 -2.93273 -0.00000 0.00000 -0.00000 -0.00000 -2.93273 D38 -0.88780 -0.00016 0.00000 -0.00018 -0.00018 -0.88799 D39 1.13776 0.00001 0.00000 0.00002 0.00002 1.13777 D40 -0.95064 -0.00006 0.00000 -0.00007 -0.00007 -0.95071 D41 -3.04695 0.00001 0.00000 0.00001 0.00001 -3.04694 D42 -3.09107 -0.00019 0.00000 -0.00022 -0.00022 -3.09129 D43 1.10372 -0.00026 0.00000 -0.00030 -0.00030 1.10342 D44 -0.99259 -0.00019 0.00000 -0.00022 -0.00022 -0.99281 D45 -0.98553 0.00011 0.00000 0.00013 0.00013 -0.98540 D46 -3.07393 0.00004 0.00000 0.00005 0.00005 -3.07388 D47 1.11295 0.00011 0.00000 0.00013 0.00013 1.11308 D48 -3.10052 -0.00000 0.00000 -0.00000 -0.00000 -3.10052 D49 0.05418 -0.00006 0.00000 -0.00007 -0.00007 0.05411 D50 1.12593 0.00013 0.00000 0.00015 0.00015 1.12608 D51 -2.00256 0.00007 0.00000 0.00008 0.00008 -2.00248 D52 -0.98772 -0.00015 0.00000 -0.00017 -0.00017 -0.98789 D53 2.16698 -0.00021 0.00000 -0.00024 -0.00024 2.16674 D54 1.11894 -0.00006 0.00000 -0.00007 -0.00007 1.11888 D55 -0.99404 0.00010 0.00000 0.00012 0.00012 -0.99392 D56 -3.07465 0.00003 0.00000 0.00003 0.00003 -3.07462 D57 -1.09774 -0.00024 0.00000 -0.00028 -0.00028 -1.09802 D58 3.07246 -0.00008 0.00000 -0.00009 -0.00009 3.07237 D59 0.99186 -0.00015 0.00000 -0.00018 -0.00018 0.99168 D60 -3.13408 0.00011 0.00000 0.00013 0.00013 -3.13394 D61 1.03612 0.00027 0.00000 0.00032 0.00032 1.03644 D62 -1.04448 0.00020 0.00000 0.00023 0.00023 -1.04425 D63 1.93328 -0.00006 0.00000 -0.00007 -0.00007 1.93322 D64 -1.25424 -0.00007 0.00000 -0.00008 -0.00008 -1.25432 D65 -2.15242 0.00015 0.00000 0.00017 0.00017 -2.15224 D66 0.94325 0.00014 0.00000 0.00016 0.00016 0.94340 D67 -0.10162 -0.00013 0.00000 -0.00015 -0.00015 -0.10178 D68 2.99404 -0.00015 0.00000 -0.00017 -0.00017 2.99387 D69 0.00786 -0.00003 0.00000 -0.00003 -0.00003 0.00783 D70 -3.13179 -0.00008 0.00000 -0.00009 -0.00009 -3.13188 D71 3.13694 0.00003 0.00000 0.00004 0.00004 3.13697 D72 -0.00272 -0.00002 0.00000 -0.00002 -0.00002 -0.00274 D73 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D74 0.00379 -0.00005 0.00000 -0.00006 -0.00006 0.00373 D75 0.00529 -0.00006 0.00000 -0.00007 -0.00007 0.00522 D76 -3.12563 -0.00011 0.00000 -0.00013 -0.00013 -3.12576 D77 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D78 0.00336 -0.00002 0.00000 -0.00002 -0.00002 0.00334 D79 -0.00006 0.00005 0.00000 0.00006 0.00006 -0.00000 D80 -3.14012 0.00003 0.00000 0.00004 0.00004 -3.14008 D81 -0.00501 0.00010 0.00000 0.00012 0.00012 -0.00489 D82 -3.13884 -0.00004 0.00000 -0.00005 -0.00005 -3.13889 D83 3.12580 0.00015 0.00000 0.00018 0.00018 3.12598 D84 -0.00803 0.00001 0.00000 0.00001 0.00001 -0.00802 D85 -0.00512 0.00024 0.00000 0.00028 0.00028 -0.00484 D86 -3.13785 -0.00007 0.00000 -0.00008 -0.00008 -3.13793 D87 3.13723 0.00024 0.00000 0.00027 0.00027 3.13750 D88 0.00450 -0.00007 0.00000 -0.00008 -0.00008 0.00441 D89 -3.09933 -0.00007 0.00000 -0.00008 -0.00008 -3.09942 D90 0.03794 0.00004 0.00000 0.00005 0.00005 0.03799 D91 0.04147 -0.00007 0.00000 -0.00008 -0.00008 0.04139 D92 -3.10444 0.00005 0.00000 0.00005 0.00005 -3.10438 D93 3.13888 0.00009 0.00000 0.00010 0.00010 3.13898 D94 0.00049 -0.00001 0.00000 -0.00001 -0.00001 0.00048 D95 -0.00426 0.00011 0.00000 0.00012 0.00012 -0.00414 D96 3.14053 0.00001 0.00000 0.00001 0.00001 3.14054 D97 -3.13641 -0.00016 0.00000 -0.00019 -0.00019 -3.13659 D98 0.00196 -0.00007 0.00000 -0.00008 -0.00008 0.00188 D99 -0.00250 -0.00002 0.00000 -0.00002 -0.00002 -0.00252 D100 3.13587 0.00008 0.00000 0.00009 0.00009 3.13596 D101 3.14093 0.00005 0.00000 0.00006 0.00006 3.14099 D102 0.00392 0.00001 0.00000 0.00001 0.00001 0.00393 D103 0.00359 -0.00006 0.00000 -0.00008 -0.00008 0.00351 D104 -3.13342 -0.00011 0.00000 -0.00012 -0.00012 -3.13354 D105 -3.14115 -0.00003 0.00000 -0.00003 -0.00003 -3.14118 D106 0.00489 -0.00013 0.00000 -0.00015 -0.00015 0.00473 D107 -0.00374 0.00008 0.00000 0.00010 0.00010 -0.00364 D108 -3.14089 -0.00002 0.00000 -0.00002 -0.00002 -3.14091 D109 -0.00161 0.00002 0.00000 0.00003 0.00003 -0.00159 D110 -3.14009 -0.00002 0.00000 -0.00002 -0.00002 -3.14011 D111 3.13548 0.00007 0.00000 0.00008 0.00008 3.13556 D112 -0.00300 0.00002 0.00000 0.00002 0.00002 -0.00297 D113 0.00191 -0.00006 0.00000 -0.00007 -0.00007 0.00184 D114 -3.13910 -0.00005 0.00000 -0.00006 -0.00006 -3.13917 D115 3.13903 0.00004 0.00000 0.00005 0.00005 3.13908 D116 -0.00199 0.00005 0.00000 0.00006 0.00006 -0.00193 D117 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D118 -3.14156 -0.00003 0.00000 -0.00003 -0.00003 3.14159 D119 3.13819 0.00004 0.00000 0.00005 0.00005 3.13824 D120 -0.00308 0.00002 0.00000 0.00002 0.00002 -0.00306 D121 0.00015 0.00002 0.00000 0.00002 0.00002 0.00017 D122 3.14141 0.00004 0.00000 0.00005 0.00005 3.14147 D123 3.14116 0.00001 0.00000 0.00001 0.00001 3.14118 D124 -0.00076 0.00004 0.00000 0.00005 0.00005 -0.00071 Item Value Threshold Converged? Maximum Force 0.043022 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.044788 0.001800 NO RMS Displacement 0.003165 0.001200 NO Predicted change in Energy=-2.518799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747895 -1.716254 2.552012 2 9 0 -3.592453 -1.142570 1.743822 3 9 0 -7.056184 -1.225155 -1.419853 4 8 0 -0.922748 0.300440 -1.308016 5 7 0 -2.152117 2.078372 0.709937 6 7 0 1.555009 -1.008496 0.218693 7 7 0 -1.853397 2.793488 -0.408885 8 7 0 -3.390731 3.884338 0.826659 9 7 0 8.714818 0.922870 -1.621934 10 6 0 -1.591683 -0.201688 -0.163167 11 6 0 -0.893538 -1.554543 0.235460 12 6 0 -1.462696 0.823195 0.997102 13 6 0 -3.077562 -0.473835 -0.486733 14 6 0 -0.815635 -2.524459 -0.957133 15 6 0 0.477805 -1.369709 0.845137 16 6 0 -3.998489 -0.928229 0.458343 17 6 0 -3.574051 -0.285458 -1.781254 18 6 0 2.663467 -0.969987 1.045183 19 6 0 -5.330767 -1.187361 0.181590 20 6 0 -4.905055 -0.527868 -2.113137 21 6 0 -3.065765 2.750537 1.433189 22 6 0 2.412399 -1.327600 2.346617 23 6 0 -5.756523 -0.976561 -1.118947 24 6 0 3.966836 -0.567008 0.486802 25 6 0 -2.626695 3.861874 -0.295962 26 6 0 5.133012 -0.559624 1.271646 27 6 0 4.064807 -0.183069 -0.860848 28 6 0 6.352730 -0.179487 0.735353 29 6 0 5.280532 0.199591 -1.408607 30 6 0 6.435781 0.204358 -0.613079 31 6 0 7.690709 0.596985 -1.170405 32 1 0 -1.525214 -2.004668 1.002725 33 1 0 -0.406976 1.045950 1.154840 34 1 0 -1.882783 0.428893 1.919373 35 1 0 -0.185926 -2.116739 -1.746744 36 1 0 -1.809899 -2.720478 -1.362045 37 1 0 -0.389138 -3.475053 -0.629964 38 1 0 -1.092906 1.258730 -1.362617 39 1 0 -2.890024 0.051606 -2.547767 40 1 0 -6.002965 -1.537419 0.953454 41 1 0 -5.270969 -0.378931 -3.120708 42 1 0 -3.459870 2.384783 2.368612 43 1 0 3.091457 -1.378028 3.182443 44 1 0 -2.634578 4.641402 -1.042364 45 1 0 5.095730 -0.856687 2.311999 46 1 0 3.174226 -0.184212 -1.474294 47 1 0 7.242037 -0.180550 1.352935 48 1 0 5.339687 0.495128 -2.448684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452068 0.000000 3 F 8.770435 4.691811 0.000000 4 O 4.664538 4.303872 6.321312 0.000000 5 N 5.118837 3.676676 6.284836 2.957115 0.000000 6 N 2.568410 5.370322 8.768376 3.191149 4.849006 7 N 5.989274 4.811550 6.651357 2.808885 1.361025 8 N 7.174378 5.113871 6.677520 4.846865 2.193012 9 N 9.373295 12.925296 15.917894 9.662745 11.174215 10 C 3.890981 2.919751 5.699782 1.417846 2.505009 11 C 2.843741 3.119138 6.389582 2.413324 3.873916 12 C 3.708539 2.992939 6.428415 2.424539 1.460559 13 C 5.041001 2.384888 4.155073 2.432536 2.966855 14 C 3.925801 4.112845 6.391146 2.848622 5.074580 15 C 1.762516 4.174474 7.868422 3.063824 4.338667 16 C 5.247152 1.365014 3.600733 3.753643 3.537236 17 C 6.285188 3.627829 3.624761 2.756200 3.716937 18 C 2.548895 6.297176 10.030610 4.473530 5.709180 19 C 6.545897 2.337587 2.354381 4.884988 4.587808 20 C 7.425073 4.120305 2.365208 4.146454 4.726616 21 C 5.978962 3.940834 6.314224 4.255550 1.345233 22 C 1.721572 6.037868 10.190724 5.208653 5.925721 23 C 7.505367 3.592520 1.357004 5.003185 5.066476 24 C 3.993424 7.684674 11.206045 5.280328 6.670038 25 C 7.114375 5.489797 6.838229 4.075721 2.101890 26 C 4.712365 8.757655 12.500544 6.638268 7.768375 27 C 5.000017 8.144850 11.183687 5.030849 6.799384 28 C 6.089013 10.042470 13.621208 7.572204 8.799488 29 C 6.316784 9.511523 12.418719 6.204915 7.953761 30 C 6.786649 10.389162 13.591450 7.391896 8.888998 31 C 8.210367 11.782552 14.861133 8.619659 10.129730 32 H 2.765954 2.359219 6.088362 3.319038 4.141250 33 H 3.303875 3.909448 7.483243 2.624398 2.075898 34 H 3.452876 2.328795 6.375765 3.369601 2.063021 35 H 4.417206 4.973679 6.935576 2.564789 5.244058 36 H 4.782323 3.913273 5.455532 3.148952 5.238242 37 H 3.809355 4.619152 7.080640 3.872834 5.978625 38 H 5.250086 4.654454 6.460158 0.974810 2.467635 39 H 6.509035 4.509679 4.501022 2.338605 3.907035 40 H 6.939847 2.567324 2.615218 5.856669 5.287936 41 H 8.378240 5.202327 2.606913 4.759666 5.517192 42 H 5.878557 3.584712 6.349614 4.929409 2.134317 43 H 2.450332 6.841033 11.143569 6.252625 6.749449 44 H 8.048630 6.491123 7.355921 4.673851 3.142046 45 H 4.438483 8.711434 12.717369 7.117972 7.982008 46 H 4.944227 7.553984 10.283376 4.128890 6.185474 47 H 6.780122 10.884138 14.602009 8.600914 9.683300 48 H 7.140149 10.002114 12.556889 6.368447 8.283156 6 7 8 9 10 6 N 0.000000 7 N 5.144528 0.000000 8 N 6.983536 2.253867 0.000000 9 N 7.640743 10.800827 12.700796 0.000000 10 C 3.270845 3.016613 4.572956 10.469794 0.000000 11 C 2.508750 4.499099 6.013894 10.094949 1.573699 12 C 3.614908 2.451836 3.621734 10.509571 1.553463 13 C 4.716375 3.489992 4.562537 11.928943 1.544861 14 C 3.049698 5.445924 7.133422 10.156553 2.574471 15 C 1.297411 4.933486 6.524639 8.898918 2.581420 16 C 5.559246 4.382315 4.864753 13.014696 2.589759 17 C 5.552461 3.784700 4.921586 12.349160 2.560275 18 C 1.383202 6.056412 7.763088 6.878609 4.489621 19 C 6.888198 5.318640 5.468271 14.317270 3.882159 20 C 6.884828 4.821670 5.513904 13.705723 3.858395 21 C 6.079217 2.205656 1.326268 12.306758 3.665638 22 C 2.316248 6.540120 7.946753 7.780392 4.857918 23 C 7.432954 5.472829 5.745493 14.604128 4.342792 24 C 2.466517 6.780140 8.606031 5.404613 5.608302 25 C 6.439877 1.323703 1.358136 11.790923 4.195405 26 C 3.756635 7.929531 9.622941 4.837347 6.885371 27 C 2.854089 6.639977 8.658898 4.839934 5.699384 28 C 4.896154 8.802748 10.557368 3.514464 7.995094 29 C 4.241120 7.656415 9.683210 3.516101 6.995676 30 C 5.097529 8.686528 10.591290 2.593850 8.050309 31 C 6.492610 9.823161 11.730015 1.165709 9.370977 32 H 3.330891 5.012250 6.179931 10.968937 2.148129 33 H 2.991070 2.755224 4.131215 9.535866 2.167319 34 H 4.095951 3.318578 3.925306 11.184544 2.195300 35 H 2.849912 5.355433 7.273657 9.406277 2.855046 36 H 4.092947 5.595912 7.135337 11.140520 2.798076 37 H 3.253279 6.441082 8.080343 10.159121 3.518371 38 H 3.827833 1.960468 4.119071 9.816899 1.954554 39 H 5.341857 3.628682 5.131012 11.674272 2.726934 40 H 7.612003 6.150743 6.019575 15.142614 4.742407 41 H 7.625085 5.394258 6.106755 14.125977 4.723940 42 H 6.425380 3.234546 2.151991 12.895142 4.073065 43 H 3.358726 7.399376 8.675308 7.745861 5.874409 44 H 7.145925 2.103883 2.153638 11.957098 5.031514 45 H 4.116027 8.307668 9.833796 5.633867 7.160793 46 H 2.483448 5.939595 8.058916 5.652042 4.943000 47 H 5.857840 9.730151 11.395439 3.498066 8.962903 48 H 4.868221 7.822000 9.921431 3.501141 7.331646 11 12 13 14 15 11 C 0.000000 12 C 2.560797 0.000000 13 C 2.541545 2.547910 0.000000 14 C 1.539182 3.929951 3.089118 0.000000 15 C 1.512102 2.932144 3.900910 2.500922 0.000000 16 C 3.175322 3.128577 1.395618 3.831721 4.514613 17 C 3.586484 3.661447 1.399205 3.647076 4.948846 18 C 3.694542 4.499227 5.962579 4.304626 2.230900 19 C 4.452722 4.435016 2.456157 4.844681 5.849193 20 C 4.760487 4.832059 2.447006 4.695325 6.199618 21 C 4.968586 2.544533 3.752708 6.213076 5.466180 22 C 3.929084 4.632869 6.236702 4.771523 2.449258 23 C 5.081054 5.114073 2.798082 5.180208 6.548209 24 C 4.966048 5.627867 7.111961 5.365500 3.598064 25 C 5.711727 3.501497 4.363262 6.671007 6.189466 26 C 6.195389 6.744697 8.397189 6.649393 4.744375 27 C 5.260039 5.917587 7.158068 5.413879 4.145489 28 C 7.392501 7.883830 9.513703 7.729738 5.995283 29 C 6.625638 7.186616 8.435703 6.692348 5.532472 30 C 7.585029 8.084652 9.538323 7.755504 6.332579 31 C 8.960738 9.409256 10.842957 9.063486 7.743144 32 H 1.091019 2.828560 2.640401 2.148191 2.107153 33 H 2.800815 1.090434 3.483753 4.168363 2.591170 34 H 2.783557 1.087442 2.834036 4.258565 3.156157 35 H 2.178511 4.219247 3.556447 1.089153 2.777848 36 H 2.179712 4.271270 2.724067 1.091302 3.453957 37 H 2.166041 4.719620 4.031804 1.092048 2.712929 38 H 3.241621 2.427903 2.776295 3.814946 3.774918 39 H 3.783124 3.898553 2.135210 3.670057 4.987405 40 H 5.159656 5.117464 3.429771 5.615423 6.483844 41 H 5.639843 5.736236 3.428974 5.397624 7.053933 42 H 5.162818 2.882412 4.058430 6.492551 5.649998 43 H 4.959441 5.510119 7.234446 5.806527 3.506315 44 H 6.561539 4.484577 5.164359 7.393604 7.027307 45 H 6.377330 6.896659 8.647668 6.957939 4.872381 46 H 4.620365 5.350114 6.335930 4.654375 3.749114 47 H 8.326115 8.769636 10.486397 8.703815 6.886711 48 H 7.089349 7.632397 8.697023 7.016453 6.161556 16 17 18 19 20 16 C 0.000000 17 C 2.368353 0.000000 18 C 6.687884 6.882148 0.000000 19 C 1.385173 2.784284 8.043683 0.000000 20 C 2.755840 1.393011 8.212976 2.425270 0.000000 21 C 3.918369 4.450648 6.842292 4.712089 5.167916 22 C 6.695115 7.345949 1.372827 8.041370 8.606631 23 C 2.362385 2.383162 8.693661 1.384594 1.383741 24 C 7.973562 7.879615 1.474093 9.323273 9.245088 25 C 5.039433 4.505989 7.289127 5.747595 5.269050 26 C 9.175056 9.230835 2.513630 10.539115 10.593420 27 C 8.204406 7.694789 2.493179 9.506423 9.063417 28 C 10.381960 10.241363 3.785702 11.739956 11.617787 29 C 9.531931 8.875684 3.773331 10.819058 10.235806 30 C 10.550104 10.089663 4.284772 11.875186 11.463023 31 C 11.900271 11.315771 5.712914 13.212518 12.680982 32 H 2.751757 3.860564 4.314791 3.978000 4.828339 33 H 4.157097 4.519254 3.674731 5.493507 5.778347 34 H 2.907336 4.131020 4.836266 4.185781 5.129391 35 H 4.561864 3.851516 4.150775 5.572396 4.992888 36 H 3.363911 3.035999 5.373078 4.138812 3.866738 37 H 4.549521 4.652167 4.289507 5.505620 5.592782 38 H 4.067075 2.952262 4.987486 5.131024 4.276411 39 H 3.350443 1.081225 6.692847 3.865444 2.141272 40 H 2.152712 3.865961 8.685473 1.081741 3.410070 41 H 3.838038 2.163886 8.981050 3.400339 1.082254 42 H 3.862031 4.936052 7.106420 4.587324 5.536982 43 H 7.608573 8.382184 2.217556 8.942893 9.628611 44 H 5.927323 5.069764 7.994675 6.537734 5.746561 45 H 9.281486 9.604484 2.744733 10.647057 10.941007 46 H 7.465688 6.756014 2.688137 8.722567 8.111782 47 H 11.300830 11.261524 4.656310 12.667325 12.636698 48 H 9.883232 8.972709 4.638514 11.117900 10.301157 21 22 23 24 25 21 C 0.000000 22 C 6.890271 0.000000 23 C 5.257836 8.880577 0.000000 24 C 7.833213 2.540411 9.863563 0.000000 25 C 2.101861 7.701061 5.820961 7.981376 0.000000 26 C 8.843258 3.024415 11.156646 1.405704 9.067530 27 C 8.044483 3.785265 9.856712 1.404694 7.839442 28 C 9.888380 4.409143 12.276309 2.429906 9.900822 29 C 9.178442 4.965905 11.103325 2.430236 8.784903 30 C 10.047369 5.224395 12.259803 2.810771 9.777855 31 C 11.274672 6.628275 13.539083 4.238920 10.856932 32 H 5.017029 4.215361 4.843807 5.700496 6.108696 33 H 3.170530 3.873364 6.154536 4.709367 3.867998 34 H 2.650633 4.660085 5.119820 6.104271 4.152888 35 H 6.488130 4.912192 5.720637 4.963449 6.618605 36 H 6.270769 5.789826 4.321595 6.436329 6.717965 37 H 7.083707 4.617379 5.940572 5.355221 7.677807 38 H 3.732854 5.721423 5.177377 5.688115 3.204157 39 H 4.812809 7.346625 3.363849 7.523817 4.433747 40 H 5.219565 8.532483 2.161050 10.027781 6.489423 41 H 5.949325 9.477645 2.144755 9.918998 5.740714 42 H 1.078940 6.947360 5.360627 8.210374 3.158471 43 H 7.616845 1.078086 9.846314 2.947969 8.500185 44 H 3.144782 8.519751 6.427590 8.546610 1.079277 45 H 8.966290 2.724559 11.382317 2.165562 9.418180 46 H 7.483562 4.060429 8.972869 2.149572 7.170074 47 H 10.716739 5.062464 13.255430 3.409763 10.791289 48 H 9.529293 5.906460 11.272087 3.410268 8.912487 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385578 2.789706 0.000000 29 C 2.789611 1.387248 2.426907 0.000000 30 C 2.415174 2.415162 1.404458 1.402672 0.000000 31 C 3.720641 3.721757 2.454590 2.454306 1.428150 32 H 6.818537 6.167614 8.091031 7.549269 8.418317 33 H 5.769140 5.056710 6.882680 6.295659 7.117382 34 H 7.114640 6.593781 8.342404 7.901969 8.698404 35 H 6.310815 4.753170 7.257257 5.946586 7.107721 36 H 7.733669 6.418864 8.802513 7.668323 8.781051 37 H 6.527632 5.543292 7.627426 6.801062 7.753571 38 H 7.000558 5.378899 7.868128 6.461006 7.639021 39 H 8.906774 7.160338 9.811258 8.250913 9.525597 40 H 11.183350 10.319204 12.432005 11.658209 12.657417 41 H 11.294611 9.607395 12.248239 10.705145 11.986510 42 H 9.149344 8.581610 10.272786 9.769190 10.562606 43 H 2.913568 4.327070 4.249782 5.325286 5.300418 44 H 9.630201 8.257737 10.352437 9.083655 10.106585 45 H 1.082576 3.403457 2.127078 3.872052 3.387866 46 H 3.393813 1.081412 3.871104 2.141995 3.395647 47 H 2.144363 3.872419 1.082717 3.408537 2.159493 48 H 3.872476 2.146275 3.408732 1.082867 2.157642 31 32 33 34 35 31 C 0.000000 32 H 9.819589 0.000000 33 H 8.436874 3.252671 0.000000 34 H 10.061150 2.624942 1.772929 0.000000 35 H 8.350919 3.060364 4.297749 4.774932 0.000000 36 H 10.064981 2.487079 4.742244 4.548797 1.774762 37 H 9.064077 2.473534 4.860587 4.896007 1.770172 38 H 8.810604 4.053579 2.617893 3.476205 3.516242 39 H 10.683935 4.323998 4.567663 4.594804 3.557458 40 H 14.020812 4.502333 6.166802 4.666399 6.439302 41 H 13.143865 5.803136 6.630914 6.126565 5.546658 42 H 11.834538 4.987567 3.547659 2.552357 6.922324 43 H 6.633331 5.143686 4.714433 5.440899 5.965217 44 H 11.089872 7.041542 4.766255 5.204067 7.222500 45 H 4.579762 6.846091 5.936229 7.106793 6.779160 46 H 4.593608 5.615552 4.609843 6.120966 3.885810 47 H 2.678266 8.961850 7.749254 9.162675 8.278374 48 H 2.677999 8.080103 6.805359 8.440876 6.151989 36 37 38 39 40 36 H 0.000000 37 H 1.767453 0.000000 38 H 4.043287 4.841567 0.000000 39 H 3.202664 4.729665 2.468068 0.000000 40 H 4.933859 6.146275 6.106661 4.947115 0.000000 41 H 4.533733 6.294605 4.819649 2.486468 4.298454 42 H 6.534822 7.263507 4.559889 5.471675 4.884022 43 H 6.817466 5.571939 6.717065 8.405789 9.364951 44 H 7.414820 8.431424 3.731191 4.837118 7.314857 45 H 8.041146 6.752389 7.501800 9.392262 11.202234 46 H 5.593456 4.923423 4.505882 6.163042 9.588846 47 H 9.785699 8.545202 8.883526 10.859467 13.320314 48 H 7.914385 7.203437 6.568172 8.242249 12.015054 41 42 43 44 45 41 H 0.000000 42 H 6.407092 0.000000 43 H 10.519414 7.598747 0.000000 44 H 6.039354 4.172313 9.320408 0.000000 45 H 11.713709 9.149241 2.246459 10.061729 0.000000 46 H 8.606388 8.085722 4.808040 7.564081 4.298885 47 H 13.290152 11.051848 4.691308 11.248831 2.446140 48 H 10.667783 10.208298 6.346089 9.097155 4.954899 46 47 48 46 H 0.000000 47 H 4.953819 0.000000 48 H 2.469850 4.304391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2676321 0.0616245 0.0587295 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 3071.3433276921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000434 0.000133 -0.000208 Rot= 1.000000 -0.000015 -0.000012 -0.000008 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3511 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 910. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82457864 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000100368 -0.000376020 -0.000094694 2 9 0.000013692 0.000014609 -0.000014462 3 9 -0.000035029 0.000150923 0.000036699 4 8 0.000529455 0.000134035 0.000253709 5 7 0.001015000 0.000662796 0.000591793 6 7 0.000025072 -0.000122189 -0.000026958 7 7 -0.000035574 0.000000406 -0.000010842 8 7 -0.000166038 -0.000107738 -0.000100267 9 7 -0.016930925 -0.005599007 0.007366381 10 6 -0.000983132 -0.000625828 0.001024661 11 6 -0.000095365 0.001075375 -0.001095611 12 6 -0.000170143 -0.000005777 -0.000621294 13 6 0.000102371 0.000026104 -0.000350899 14 6 0.000155903 -0.000490319 0.000388747 15 6 -0.000064873 -0.000136806 0.000315104 16 6 0.000006319 -0.000039818 0.000030071 17 6 -0.000017428 0.000098797 0.000022005 18 6 0.000016839 0.000041380 -0.000023481 19 6 -0.000029547 0.000166513 0.000059967 20 6 0.000070777 -0.000324599 -0.000066038 21 6 -0.000629829 -0.000452278 -0.000390156 22 6 -0.000152913 0.000572674 0.000175430 23 6 0.000030097 -0.000098739 -0.000030283 24 6 0.000042802 -0.000577579 -0.000114394 25 6 0.000075632 0.000051249 0.000060735 26 6 0.000105329 0.000056331 0.000004826 27 6 -0.000012994 0.000482647 0.000047311 28 6 -0.000020367 -0.000182038 0.000224149 29 6 -0.000221213 -0.000040965 -0.000165958 30 6 0.000538511 -0.000017941 -0.000282720 31 6 0.016482281 0.005681920 -0.007097790 32 1 0.000399907 -0.000334942 0.000160777 33 1 0.000043693 -0.000167596 -0.000085131 34 1 0.000157686 0.000164764 0.000154947 35 1 -0.000126579 0.000059705 -0.000079325 36 1 0.000017557 0.000169478 -0.000138793 37 1 -0.000035276 0.000007188 0.000024217 38 1 -0.000360899 -0.000079697 -0.000251409 39 1 -0.000042854 0.000166891 0.000037858 40 1 0.000002538 -0.000057822 -0.000024402 41 1 -0.000011678 0.000049624 0.000011908 42 1 0.000142918 0.000101054 0.000103046 43 1 0.000032839 -0.000092666 -0.000030695 44 1 0.000024843 0.000014220 0.000018166 45 1 -0.000009173 0.000099057 0.000019982 46 1 0.000031621 -0.000120950 -0.000040912 47 1 -0.000013828 0.000032570 0.000001197 48 1 0.000001607 -0.000028995 0.000002830 ------------------------------------------------------------------- Cartesian Forces: Max 0.016930925 RMS 0.002264082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019293385 RMS 0.001200928 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 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)= 0.00318543 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33067 0.00001 0.00000 0.00003 0.00003 3.33070 R2 3.25330 -0.00003 0.00000 -0.00009 -0.00009 3.25322 R3 2.57950 -0.00001 0.00000 -0.00003 -0.00003 2.57947 R4 2.56437 -0.00000 0.00000 -0.00001 -0.00001 2.56436 R5 2.67934 0.00010 0.00000 0.00025 0.00025 2.67959 R6 1.84212 -0.00000 0.00000 -0.00001 -0.00001 1.84212 R7 2.57196 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.76006 -0.00002 0.00000 -0.00004 -0.00004 2.76002 R9 2.54212 0.00000 0.00000 0.00001 0.00001 2.54213 R10 2.45175 -0.00002 0.00000 -0.00005 -0.00005 2.45170 R11 2.61387 -0.00001 0.00000 -0.00003 -0.00003 2.61385 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50628 -0.00000 0.00000 -0.00001 -0.00001 2.50627 R14 2.56651 0.00000 0.00000 0.00000 0.00000 2.56651 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97386 -0.00012 0.00000 -0.00031 -0.00031 2.97355 R17 2.93562 -0.00001 0.00000 -0.00002 -0.00002 2.93560 R18 2.91936 -0.00005 0.00000 -0.00014 -0.00014 2.91923 R19 2.90863 0.00001 0.00000 0.00001 0.00001 2.90865 R20 2.85746 0.00003 0.00000 0.00008 0.00008 2.85754 R21 2.06173 0.00002 0.00000 0.00005 0.00005 2.06178 R22 2.06062 -0.00000 0.00000 -0.00001 -0.00001 2.06061 R23 2.05497 0.00001 0.00000 0.00002 0.00002 2.05499 R24 2.63734 0.00000 0.00000 0.00001 0.00001 2.63735 R25 2.64411 -0.00001 0.00000 -0.00002 -0.00002 2.64409 R26 2.05820 0.00000 0.00000 0.00001 0.00001 2.05821 R27 2.06226 0.00000 0.00000 0.00001 0.00001 2.06227 R28 2.06367 -0.00001 0.00000 -0.00003 -0.00003 2.06364 R29 2.61760 -0.00001 0.00000 -0.00001 -0.00001 2.61758 R30 2.63241 0.00000 0.00000 0.00001 0.00001 2.63241 R31 2.04322 -0.00000 0.00000 -0.00001 -0.00001 2.04321 R32 2.59427 0.00001 0.00000 0.00003 0.00003 2.59430 R33 2.78563 -0.00006 0.00000 -0.00015 -0.00015 2.78548 R34 2.61650 0.00000 0.00000 0.00001 0.00001 2.61652 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61489 -0.00000 0.00000 -0.00000 -0.00000 2.61489 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 0.00000 0.00000 0.00000 0.00000 2.03729 R40 2.65639 0.00007 0.00000 0.00018 0.00018 2.65658 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61836 -0.00010 0.00000 -0.00027 -0.00027 2.61809 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65404 0.00018 0.00000 0.00046 0.00046 2.65451 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65067 0.00019 0.00000 0.00049 0.00049 2.65116 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00124 -0.00124 2.69758 A1 1.55903 0.00000 0.00000 0.00001 0.00001 1.55904 A2 1.88706 0.00001 0.00000 0.00003 0.00003 1.88709 A3 2.10547 0.00005 0.00000 0.00012 0.00012 2.10559 A4 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27088 -0.00003 0.00000 -0.00009 -0.00009 2.27079 A6 1.96557 -0.00002 0.00000 -0.00004 -0.00004 1.96553 A7 1.79849 -0.00000 0.00000 -0.00000 -0.00000 1.79849 A8 1.79880 -0.00000 0.00000 -0.00000 -0.00000 1.79880 A9 1.87515 -0.00014 0.00000 -0.00036 -0.00036 1.87479 A10 1.90738 -0.00014 0.00000 -0.00035 -0.00035 1.90703 A11 1.92522 -0.00005 0.00000 -0.00014 -0.00014 1.92509 A12 1.91891 0.00010 0.00000 0.00025 0.00025 1.91916 A13 1.90531 0.00012 0.00000 0.00032 0.00032 1.90562 A14 1.93106 0.00010 0.00000 0.00027 0.00027 1.93132 A15 1.94755 0.00011 0.00000 0.00028 0.00028 1.94783 A16 1.98164 0.00006 0.00000 0.00016 0.00016 1.98180 A17 1.85038 0.00015 0.00000 0.00038 0.00038 1.85076 A18 1.92147 0.00001 0.00000 0.00002 0.00002 1.92149 A19 1.89043 -0.00012 0.00000 -0.00031 -0.00031 1.89012 A20 1.86707 -0.00022 0.00000 -0.00058 -0.00058 1.86649 A21 1.96160 0.00002 0.00000 0.00006 0.00006 1.96165 A22 1.88587 0.00005 0.00000 0.00014 0.00014 1.88601 A23 1.87131 -0.00003 0.00000 -0.00008 -0.00008 1.87123 A24 1.89991 -0.00002 0.00000 -0.00006 -0.00006 1.89985 A25 1.94137 0.00003 0.00000 0.00009 0.00009 1.94146 A26 1.90223 -0.00006 0.00000 -0.00015 -0.00015 1.90208 A27 2.15340 -0.00008 0.00000 -0.00022 -0.00022 2.15318 A28 2.10755 0.00007 0.00000 0.00017 0.00017 2.10772 A29 2.02217 0.00002 0.00000 0.00005 0.00005 2.02222 A30 1.93381 0.00001 0.00000 0.00001 0.00001 1.93383 A31 1.93324 -0.00003 0.00000 -0.00007 -0.00007 1.93317 A32 1.91364 0.00001 0.00000 0.00003 0.00003 1.91367 A33 1.90181 -0.00011 0.00000 -0.00028 -0.00028 1.90153 A34 1.89363 0.00006 0.00000 0.00015 0.00015 1.89378 A35 1.88665 0.00006 0.00000 0.00016 0.00016 1.88681 A36 1.97698 0.00000 0.00000 0.00001 0.00001 1.97699 A37 2.10066 -0.00002 0.00000 -0.00006 -0.00006 2.10059 A38 2.20475 0.00002 0.00000 0.00005 0.00005 2.20480 A39 2.08582 -0.00003 0.00000 -0.00007 -0.00007 2.08576 A40 2.03184 0.00003 0.00000 0.00007 0.00007 2.03191 A41 2.16553 -0.00000 0.00000 -0.00001 -0.00001 2.16552 A42 2.13653 -0.00002 0.00000 -0.00005 -0.00005 2.13648 A43 2.06392 0.00001 0.00000 0.00004 0.00004 2.06395 A44 2.08269 0.00001 0.00000 0.00002 0.00002 2.08271 A45 1.99614 0.00002 0.00000 0.00005 0.00005 1.99619 A46 2.08269 -0.00001 0.00000 -0.00003 -0.00003 2.08267 A47 2.20435 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04310 -0.00001 0.00000 -0.00003 -0.00003 2.04307 A49 2.11256 0.00002 0.00000 0.00006 0.00006 2.11262 A50 2.12752 -0.00001 0.00000 -0.00002 -0.00002 2.12750 A51 2.06371 0.00001 0.00000 0.00002 0.00002 2.06373 A52 2.11872 -0.00000 0.00000 -0.00001 -0.00001 2.11871 A53 2.10073 -0.00000 0.00000 -0.00001 -0.00001 2.10072 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92591 A55 2.14698 0.00001 0.00000 0.00003 0.00003 2.14700 A56 2.21029 -0.00001 0.00000 -0.00003 -0.00003 2.21026 A57 1.92701 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10127 0.00002 0.00000 0.00006 0.00006 2.10132 A59 2.25488 -0.00001 0.00000 -0.00002 -0.00002 2.25486 A60 2.06564 -0.00000 0.00000 -0.00001 -0.00001 2.06563 A61 2.08222 -0.00000 0.00000 -0.00001 -0.00001 2.08221 A62 2.13532 0.00001 0.00000 0.00002 0.00002 2.13535 A63 2.12171 -0.00002 0.00000 -0.00005 -0.00005 2.12166 A64 2.09417 -0.00003 0.00000 -0.00009 -0.00009 2.09408 A65 2.06730 0.00005 0.00000 0.00014 0.00014 2.06744 A66 1.99600 0.00000 0.00000 0.00001 0.00001 1.99601 A67 2.12731 -0.00000 0.00000 -0.00001 -0.00001 2.12730 A68 2.15987 0.00000 0.00000 0.00000 0.00000 2.15988 A69 2.11254 0.00001 0.00000 0.00001 0.00001 2.11256 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06867 -0.00001 0.00000 -0.00003 -0.00003 2.06864 A72 2.11219 0.00001 0.00000 0.00002 0.00002 2.11221 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07890 A74 2.09211 -0.00001 0.00000 -0.00004 -0.00004 2.09207 A75 2.09284 -0.00005 0.00000 -0.00013 -0.00013 2.09271 A76 2.09671 0.00003 0.00000 0.00007 0.00007 2.09677 A77 2.09364 0.00002 0.00000 0.00006 0.00006 2.09370 A78 2.09297 -0.00005 0.00000 -0.00013 -0.00013 2.09284 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09303 0.00003 0.00000 0.00007 0.00007 2.09311 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09645 0.00000 0.00000 0.00001 0.00001 2.09646 A83 2.09823 -0.00004 0.00000 -0.00010 -0.00010 2.09813 A84 3.13983 0.00012 0.00000 0.00031 0.00031 3.14014 A85 3.13515 0.00041 0.00000 0.00105 0.00105 3.13620 D1 0.00519 0.00022 0.00000 0.00058 0.00058 0.00576 D2 3.10649 0.00021 0.00000 0.00056 0.00056 3.10704 D3 -0.00004 -0.00024 0.00000 -0.00063 -0.00063 -0.00067 D4 3.13392 0.00002 0.00000 0.00005 0.00005 3.13397 D5 -2.76601 -0.00024 0.00000 -0.00061 -0.00061 -2.76662 D6 -0.68458 -0.00028 0.00000 -0.00072 -0.00072 -0.68530 D7 1.44211 -0.00027 0.00000 -0.00070 -0.00070 1.44141 D8 -3.10232 -0.00014 0.00000 -0.00037 -0.00037 -3.10269 D9 -0.01065 0.00008 0.00000 0.00021 0.00021 -0.01045 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-3.13755 D28 -0.00612 0.00009 0.00000 0.00023 0.00023 -0.00590 D29 3.13800 0.00002 0.00000 0.00005 0.00005 3.13805 D30 -0.92119 -0.00007 0.00000 -0.00018 -0.00018 -0.92137 D31 1.26263 0.00008 0.00000 0.00020 0.00020 1.26283 D32 -2.97581 -0.00007 0.00000 -0.00018 -0.00018 -2.97599 D33 -2.99521 0.00012 0.00000 0.00031 0.00031 -2.99490 D34 -0.81139 0.00027 0.00000 0.00069 0.00069 -0.81070 D35 1.23336 0.00012 0.00000 0.00031 0.00031 1.23367 D36 1.16663 -0.00015 0.00000 -0.00038 -0.00038 1.16625 D37 -2.93273 0.00000 0.00000 0.00000 0.00000 -2.93273 D38 -0.88799 -0.00015 0.00000 -0.00038 -0.00038 -0.88836 D39 1.13777 0.00001 0.00000 0.00004 0.00004 1.13781 D40 -0.95071 -0.00005 0.00000 -0.00013 -0.00013 -0.95084 D41 -3.04694 0.00001 0.00000 0.00003 0.00003 -3.04691 D42 -3.09129 -0.00018 0.00000 -0.00047 -0.00047 -3.09175 D43 1.10342 -0.00024 0.00000 -0.00063 -0.00063 1.10278 D44 -0.99281 -0.00018 0.00000 -0.00047 -0.00047 -0.99328 D45 -0.98540 0.00010 0.00000 0.00026 0.00026 -0.98514 D46 -3.07388 0.00004 0.00000 0.00010 0.00010 -3.07379 D47 1.11308 0.00010 0.00000 0.00026 0.00026 1.11334 D48 -3.10052 -0.00000 0.00000 -0.00001 -0.00001 -3.10053 D49 0.05411 -0.00006 0.00000 -0.00016 -0.00016 0.05395 D50 1.12608 0.00012 0.00000 0.00032 0.00032 1.12640 D51 -2.00248 0.00006 0.00000 0.00017 0.00017 -2.00231 D52 -0.98789 -0.00014 0.00000 -0.00036 -0.00036 -0.98825 D53 2.16674 -0.00020 0.00000 -0.00052 -0.00052 2.16622 D54 1.11888 -0.00006 0.00000 -0.00015 -0.00015 1.11873 D55 -0.99392 0.00010 0.00000 0.00025 0.00025 -0.99368 D56 -3.07462 0.00003 0.00000 0.00007 0.00007 -3.07455 D57 -1.09802 -0.00023 0.00000 -0.00058 -0.00058 -1.09860 D58 3.07237 -0.00007 0.00000 -0.00019 -0.00019 3.07218 D59 0.99168 -0.00014 0.00000 -0.00037 -0.00037 0.99131 D60 -3.13394 0.00011 0.00000 0.00028 0.00028 -3.13366 D61 1.03644 0.00026 0.00000 0.00068 0.00068 1.03712 D62 -1.04425 0.00019 0.00000 0.00050 0.00050 -1.04375 D63 1.93322 -0.00006 0.00000 -0.00015 -0.00015 1.93307 D64 -1.25432 -0.00007 0.00000 -0.00017 -0.00017 -1.25450 D65 -2.15224 0.00014 0.00000 0.00036 0.00036 -2.15188 D66 0.94340 0.00013 0.00000 0.00034 0.00034 0.94374 D67 -0.10178 -0.00013 0.00000 -0.00033 -0.00033 -0.10211 D68 2.99387 -0.00014 0.00000 -0.00036 -0.00036 2.99352 D69 0.00783 -0.00003 0.00000 -0.00007 -0.00007 0.00777 D70 -3.13188 -0.00008 0.00000 -0.00020 -0.00020 -3.13208 D71 3.13697 0.00003 0.00000 0.00008 0.00008 3.13705 D72 -0.00274 -0.00002 0.00000 -0.00005 -0.00005 -0.00279 D73 3.13471 -0.00000 0.00000 -0.00001 -0.00001 3.13470 D74 0.00373 -0.00005 0.00000 -0.00013 -0.00013 0.00360 D75 0.00522 -0.00006 0.00000 -0.00015 -0.00015 0.00507 D76 -3.12576 -0.00011 0.00000 -0.00027 -0.00027 -3.12604 D77 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D78 0.00334 -0.00002 0.00000 -0.00005 -0.00005 0.00329 D79 -0.00000 0.00005 0.00000 0.00013 0.00013 0.00013 D80 -3.14008 0.00003 0.00000 0.00008 0.00008 -3.14000 D81 -0.00489 0.00010 0.00000 0.00025 0.00025 -0.00464 D82 -3.13889 -0.00004 0.00000 -0.00011 -0.00011 -3.13899 D83 3.12598 0.00015 0.00000 0.00038 0.00038 3.12636 D84 -0.00802 0.00001 0.00000 0.00002 0.00002 -0.00800 D85 -0.00484 0.00023 0.00000 0.00059 0.00059 -0.00425 D86 -3.13793 -0.00007 0.00000 -0.00018 -0.00018 -3.13811 D87 3.13750 0.00022 0.00000 0.00058 0.00058 3.13808 D88 0.00441 -0.00007 0.00000 -0.00018 -0.00018 0.00423 D89 -3.09942 -0.00007 0.00000 -0.00019 -0.00019 -3.09960 D90 0.03799 0.00004 0.00000 0.00010 0.00010 0.03810 D91 0.04139 -0.00007 0.00000 -0.00018 -0.00018 0.04122 D92 -3.10438 0.00004 0.00000 0.00011 0.00011 -3.10427 D93 3.13898 0.00008 0.00000 0.00022 0.00022 3.13920 D94 0.00048 -0.00001 0.00000 -0.00002 -0.00002 0.00046 D95 -0.00414 0.00010 0.00000 0.00027 0.00027 -0.00387 D96 3.14054 0.00001 0.00000 0.00003 0.00003 3.14058 D97 -3.13659 -0.00016 0.00000 -0.00040 -0.00040 -3.13700 D98 0.00188 -0.00006 0.00000 -0.00017 -0.00017 0.00171 D99 -0.00252 -0.00002 0.00000 -0.00004 -0.00004 -0.00256 D100 3.13596 0.00007 0.00000 0.00019 0.00019 3.13615 D101 3.14099 0.00005 0.00000 0.00012 0.00012 3.14111 D102 0.00393 0.00001 0.00000 0.00002 0.00002 0.00394 D103 0.00351 -0.00006 0.00000 -0.00016 -0.00016 0.00335 D104 -3.13354 -0.00010 0.00000 -0.00027 -0.00027 -3.13381 D105 -3.14118 -0.00003 0.00000 -0.00007 -0.00007 -3.14126 D106 0.00473 -0.00013 0.00000 -0.00033 -0.00033 0.00441 D107 -0.00364 0.00008 0.00000 0.00021 0.00021 -0.00344 D108 -3.14091 -0.00002 0.00000 -0.00005 -0.00005 -3.14096 D109 -0.00159 0.00002 0.00000 0.00006 0.00006 -0.00152 D110 -3.14011 -0.00002 0.00000 -0.00005 -0.00005 -3.14016 D111 3.13556 0.00006 0.00000 0.00016 0.00016 3.13572 D112 -0.00297 0.00002 0.00000 0.00005 0.00005 -0.00292 D113 0.00184 -0.00006 0.00000 -0.00015 -0.00015 0.00169 D114 -3.13917 -0.00005 0.00000 -0.00013 -0.00013 -3.13930 D115 3.13908 0.00004 0.00000 0.00011 0.00011 3.13919 D116 -0.00193 0.00005 0.00000 0.00012 0.00012 -0.00181 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D118 3.14159 -0.00003 0.00000 -0.00007 -0.00007 3.14153 D119 3.13824 0.00004 0.00000 0.00011 0.00011 3.13835 D120 -0.00306 0.00002 0.00000 0.00004 0.00004 -0.00301 D121 0.00017 0.00002 0.00000 0.00004 0.00004 0.00021 D122 3.14147 0.00004 0.00000 0.00011 0.00011 3.14158 D123 3.14118 0.00001 0.00000 0.00003 0.00003 3.14121 D124 -0.00071 0.00004 0.00000 0.00010 0.00010 -0.00061 Item Value Threshold Converged? Maximum Force 0.019293 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.044597 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-7.687896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748757 -1.716895 2.551262 2 9 0 -3.591495 -1.142822 1.743828 3 9 0 -7.056135 -1.224217 -1.418920 4 8 0 -0.922437 0.300251 -1.308188 5 7 0 -2.151081 2.078368 0.709696 6 7 0 1.555736 -1.008439 0.218106 7 7 0 -1.852564 2.793473 -0.409189 8 7 0 -3.390349 3.883901 0.826176 9 7 0 8.691219 0.915823 -1.612211 10 6 0 -1.591312 -0.201967 -0.163176 11 6 0 -0.892825 -1.554629 0.234857 12 6 0 -1.461795 0.823135 0.996827 13 6 0 -3.077151 -0.473919 -0.486743 14 6 0 -0.815081 -2.524614 -0.957699 15 6 0 0.478597 -1.369864 0.844482 16 6 0 -3.997898 -0.928332 0.458507 17 6 0 -3.573888 -0.285239 -1.781113 18 6 0 2.664100 -0.969712 1.044690 19 6 0 -5.330293 -1.187163 0.182074 20 6 0 -4.904979 -0.527565 -2.112719 21 6 0 -3.065051 2.750255 1.432807 22 6 0 2.413006 -1.327190 2.346174 23 6 0 -5.756294 -0.976168 -1.118358 24 6 0 3.967392 -0.566667 0.486384 25 6 0 -2.626102 3.861690 -0.296308 26 6 0 5.133514 -0.558864 1.271479 27 6 0 4.065277 -0.182751 -0.861378 28 6 0 6.353113 -0.178565 0.735400 29 6 0 5.280789 0.200055 -1.409145 30 6 0 6.436146 0.205180 -0.613317 31 6 0 7.690405 0.597941 -1.170378 32 1 0 -1.523839 -2.005334 1.002366 33 1 0 -0.405968 1.045587 1.154243 34 1 0 -1.881632 0.429172 1.919372 35 1 0 -0.185857 -2.116739 -1.747624 36 1 0 -1.809445 -2.720665 -1.362368 37 1 0 -0.388313 -3.475101 -0.630628 38 1 0 -1.093055 1.258440 -1.363078 39 1 0 -2.890061 0.052096 -2.547683 40 1 0 -6.002404 -1.537179 0.954031 41 1 0 -5.271156 -0.378312 -3.120147 42 1 0 -3.459079 2.384484 2.368256 43 1 0 3.092075 -1.377563 3.181998 44 1 0 -2.634121 4.641202 -1.042724 45 1 0 5.096127 -0.855657 2.311896 46 1 0 3.174742 -0.184299 -1.474883 47 1 0 7.242326 -0.179243 1.353093 48 1 0 5.339939 0.495435 -2.449250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451887 0.000000 3 F 8.770485 4.691836 0.000000 4 O 4.664453 4.303619 6.321274 0.000000 5 N 5.119028 3.676995 6.284714 2.956876 0.000000 6 N 2.568413 5.370278 8.768736 3.191173 4.848766 7 N 5.989538 4.811838 6.651206 2.808824 1.361025 8 N 7.174750 5.113756 6.676175 4.846508 2.193012 9 N 9.346037 12.898298 15.893277 9.638139 11.148911 10 C 3.890900 2.919351 5.699665 1.417980 2.505029 11 C 2.843739 3.119199 6.389878 2.412974 3.873931 12 C 3.708714 2.993096 6.428384 2.424337 1.460537 13 C 5.041035 2.384833 4.155023 2.432468 2.967025 14 C 3.925660 4.112915 6.391753 2.848549 5.074696 15 C 1.762531 4.174449 7.868696 3.063685 4.338626 16 C 5.247112 1.364998 3.600707 3.753543 3.537524 17 C 6.285251 3.627806 3.624763 2.756202 3.716873 18 C 2.548840 6.296923 10.030808 4.473487 5.708676 19 C 6.545877 2.337618 2.354376 4.884923 4.587970 20 C 7.425089 4.120284 2.365196 4.146467 4.726613 21 C 5.979256 3.940803 6.313281 4.255157 1.345237 22 C 1.721527 6.037454 10.190739 5.208465 5.925097 23 C 7.505362 3.592525 1.357001 5.003144 5.066511 24 C 3.993289 7.684393 11.206279 5.280384 6.669466 25 C 7.114699 5.489926 6.837535 4.075564 2.101886 26 C 4.712216 8.757277 12.500739 6.638321 7.767619 27 C 4.999902 8.144630 11.183975 5.030927 6.798826 28 C 6.088729 10.042010 13.621395 7.572262 8.798620 29 C 6.316553 9.511151 12.418870 6.204856 7.953001 30 C 6.786408 10.388784 13.591682 7.391930 8.888175 31 C 8.209480 11.781517 14.860770 8.619087 10.128237 32 H 2.765315 2.359851 6.089258 3.319046 4.141945 33 H 3.303992 3.909518 7.483174 2.624087 2.075976 34 H 3.453091 2.329295 6.375999 3.369543 2.062951 35 H 4.417443 4.973643 6.935803 2.564663 5.243991 36 H 4.782098 3.913279 5.456217 3.148914 5.238405 37 H 3.809021 4.619301 7.081507 3.872682 5.978699 38 H 5.250424 4.654153 6.459491 0.974807 2.467406 39 H 6.509191 4.509646 4.501028 2.338690 3.906710 40 H 6.939857 2.567446 2.615185 5.856607 5.288154 41 H 8.378307 5.202306 2.606890 4.759727 5.517050 42 H 5.878834 3.584597 6.348561 4.928977 2.134336 43 H 2.450330 6.840581 11.143524 6.252451 6.748809 44 H 8.048974 6.491254 7.355193 4.673776 3.142040 45 H 4.438317 8.710909 12.717401 7.117882 7.981075 46 H 4.944097 7.553862 10.283745 4.129099 6.185179 47 H 6.779854 10.883604 14.602123 8.600912 9.682296 48 H 7.139922 10.001816 12.557127 6.368476 8.282512 6 7 8 9 10 6 N 0.000000 7 N 5.144371 0.000000 8 N 6.983444 2.253872 0.000000 9 N 7.613668 10.777021 12.677519 0.000000 10 C 3.271037 3.016859 4.572709 10.444117 0.000000 11 C 2.508795 4.499099 6.013725 10.068201 1.573534 12 C 3.614770 2.451900 3.621703 10.483289 1.553453 13 C 4.716585 3.490197 4.562065 11.903469 1.544789 14 C 3.049931 5.446034 7.133252 10.130880 2.574586 15 C 1.297384 4.933496 6.524655 8.871688 2.581449 16 C 5.559412 4.382600 4.864348 12.988551 2.589547 17 C 5.552742 3.784653 4.920708 12.324931 2.560325 18 C 1.383189 6.056037 7.762838 6.851315 4.489644 19 C 6.888442 5.318802 5.467535 14.291424 3.881983 20 C 6.885116 4.821675 5.512916 13.681757 3.858383 21 C 6.079059 2.205661 1.326263 12.281985 3.665335 22 C 2.316288 6.539647 7.946370 7.753443 4.857729 23 C 7.433234 5.472862 5.744491 14.579236 4.342676 24 C 2.466418 6.779711 8.605774 5.377399 5.608397 25 C 6.439763 1.323703 1.358136 11.768240 4.195452 26 C 3.756621 7.928941 9.622510 4.811199 6.885411 27 C 2.853917 6.639520 8.658629 4.813517 5.699548 28 C 4.896030 8.802059 10.556843 3.489369 7.995116 29 C 4.240804 7.655747 9.682768 3.490643 6.995700 30 C 5.097306 8.685831 10.590804 2.566740 8.050371 31 C 6.491726 9.821814 11.728890 1.139251 9.370410 32 H 3.330563 5.012894 6.180453 10.941507 2.148296 33 H 2.990596 2.755370 4.131607 9.509412 2.167262 34 H 4.095917 3.318578 3.925106 11.157692 2.195366 35 H 2.850539 5.355325 7.273300 9.381750 2.855194 36 H 4.093173 5.596082 7.135074 11.115323 2.798122 37 H 3.253321 6.441126 8.080187 10.133194 3.518399 38 H 3.828182 1.960379 4.118669 9.793439 1.954690 39 H 5.342231 3.628320 5.129906 11.651059 2.727117 40 H 7.612269 6.150942 6.018911 15.116394 4.742223 41 H 7.625447 5.394097 6.105518 14.103069 4.723984 42 H 6.425219 3.234557 2.151973 12.869764 4.072644 43 H 3.358757 7.398894 8.674948 7.719745 5.874209 44 H 7.145840 2.103876 2.153641 11.935915 5.031633 45 H 4.116025 8.306911 9.833160 5.609050 7.160665 46 H 2.483263 5.939415 8.058880 5.626779 4.943294 47 H 5.857735 9.729322 11.394760 3.477281 8.962853 48 H 4.867917 7.821441 9.921091 3.479717 7.331763 11 12 13 14 15 11 C 0.000000 12 C 2.560876 0.000000 13 C 2.541638 2.548078 0.000000 14 C 1.539190 3.930119 3.089354 0.000000 15 C 1.512143 2.932162 3.901054 2.500981 0.000000 16 C 3.175492 3.128777 1.395623 3.831981 4.514746 17 C 3.586584 3.661473 1.399194 3.647441 4.949020 18 C 3.694546 4.498844 5.962639 4.304879 2.230836 19 C 4.452970 4.435132 2.456152 4.845100 5.849390 20 C 4.760604 4.832099 2.446964 4.695694 6.199790 21 C 4.968468 2.544464 3.752347 6.212980 5.466164 22 C 3.929110 4.632356 6.236611 4.771787 2.449253 23 C 5.081254 5.114120 2.798035 5.180644 6.548404 24 C 4.965988 5.627448 7.112043 5.365723 3.597923 25 C 5.711646 3.501518 4.363165 6.670991 6.189484 26 C 6.195392 6.744142 8.397236 6.649751 4.744291 27 C 5.259900 5.917200 7.158171 5.414010 4.145295 28 C 7.392409 7.883181 9.513714 7.730042 5.995084 29 C 6.625342 7.186054 8.435652 6.692329 5.532136 30 C 7.584862 8.084053 9.538345 7.755687 6.332324 31 C 8.959915 9.407989 10.842348 9.063051 7.742228 32 H 1.091047 2.829155 2.641109 2.147985 2.106775 33 H 2.800611 1.090429 3.483813 4.168214 2.590910 34 H 2.784026 1.087456 2.834471 4.259099 3.156359 35 H 2.178532 4.219347 3.556439 1.089160 2.778189 36 H 2.179671 4.271439 2.724274 1.091308 3.453982 37 H 2.166059 4.719726 4.032078 1.092031 2.712841 38 H 3.241426 2.427882 2.775909 3.814853 3.775101 39 H 3.783259 3.898461 2.135220 3.670562 4.987645 40 H 5.159973 5.117621 3.429790 5.615875 6.484086 41 H 5.639996 5.736217 3.428938 5.398092 7.054156 42 H 5.162718 2.882320 4.057998 6.492453 5.649983 43 H 4.959478 5.509608 7.234334 5.806780 3.506325 44 H 6.561451 4.484612 5.164285 7.393582 7.027337 45 H 6.377318 6.895947 8.647576 6.958308 4.872299 46 H 4.620185 5.349930 6.336124 4.654379 3.748895 47 H 8.326032 8.768888 10.486345 8.704156 6.886530 48 H 7.089044 7.631935 8.697039 7.016388 6.161222 16 17 18 19 20 16 C 0.000000 17 C 2.368386 0.000000 18 C 6.687865 6.882308 0.000000 19 C 1.385166 2.784336 8.043737 0.000000 20 C 2.755832 1.393014 8.213141 2.425291 0.000000 21 C 3.918094 4.449991 6.841927 4.711572 5.167223 22 C 6.694928 7.345956 1.372844 8.041245 8.606627 23 C 2.362360 2.383175 8.693782 1.384600 1.383740 24 C 7.973545 7.879825 1.474015 9.323334 9.245313 25 C 5.039432 4.505548 7.288824 5.747383 5.268604 26 C 9.174972 9.231037 2.513610 10.539109 10.593636 27 C 8.204437 7.695015 2.493130 9.506543 9.063677 28 C 10.381823 10.241561 3.785550 11.739907 11.618013 29 C 9.531810 8.875763 3.773158 10.819030 10.235932 30 C 10.550020 10.089848 4.284587 11.875199 11.463256 31 C 11.899547 11.315357 5.712075 13.211900 12.680634 32 H 2.752578 3.861241 4.314295 3.978866 4.829043 33 H 4.157206 4.519196 3.674065 5.493565 5.778317 34 H 2.907839 4.131308 4.835869 4.186168 5.129691 35 H 4.561906 3.851528 4.151499 5.572528 4.992883 36 H 3.364130 3.036430 5.373302 4.139239 3.867175 37 H 4.549874 4.652605 4.289626 5.506207 5.593285 38 H 4.066726 2.951649 4.987807 5.130561 4.275809 39 H 3.350480 1.081223 6.693126 3.865497 2.141283 40 H 2.152739 3.866014 8.685536 1.081741 3.410076 41 H 3.838029 2.163883 8.981309 3.400353 1.082254 42 H 3.861633 4.935369 7.106038 4.586665 5.536225 43 H 7.608346 8.382167 2.217565 8.942711 9.628572 44 H 5.927334 5.069339 7.994422 6.537531 5.746115 45 H 9.281251 9.604543 2.744735 10.646890 10.941068 46 H 7.465812 6.756329 2.688098 8.722778 8.112124 47 H 11.300621 11.261659 4.656190 12.667199 12.636858 48 H 9.883186 8.972858 4.638361 11.117952 10.301366 21 22 23 24 25 21 C 0.000000 22 C 6.889768 0.000000 23 C 5.257134 8.880521 0.000000 24 C 7.832811 2.540341 9.863718 0.000000 25 C 2.101857 7.700637 5.820544 7.981047 0.000000 26 C 8.842667 3.024311 11.156764 1.405801 9.067023 27 C 8.044090 3.785252 9.856916 1.404790 7.839092 28 C 9.887678 4.408898 12.276413 2.429876 9.900222 29 C 9.177868 4.965791 11.103389 2.430207 8.784356 30 C 10.046730 5.224213 12.259945 2.810665 9.777265 31 C 11.273370 6.627459 13.538620 4.238160 10.855707 32 H 5.017593 4.214789 4.844618 5.699966 6.109297 33 H 3.170838 3.872647 6.154526 4.708681 3.868272 34 H 2.650405 4.659495 5.120135 6.103788 4.152788 35 H 6.487875 4.912908 5.720721 4.964170 6.618363 36 H 6.270607 5.790005 4.322086 6.436571 6.717947 37 H 7.083625 4.617603 5.941192 5.355265 7.677759 38 H 3.732459 5.721582 5.176791 5.688553 3.203926 39 H 4.811962 7.346754 3.363865 7.524167 4.432986 40 H 5.219134 8.532367 2.161041 10.027832 6.489264 41 H 5.948463 9.477731 2.144750 9.919340 5.740034 42 H 1.078940 6.946827 5.359818 8.209945 3.158463 43 H 7.616348 1.078088 9.846208 2.947892 8.499761 44 H 3.144779 8.519379 6.427171 8.546346 1.079277 45 H 8.965502 2.724455 11.382275 2.165653 9.417479 46 H 7.483401 4.060409 8.973158 2.149666 7.169998 47 H 10.715891 5.062245 13.255462 3.409762 10.790530 48 H 9.528822 5.906353 11.272235 3.410263 8.912051 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385435 2.789966 0.000000 29 C 2.789874 1.387104 2.427407 0.000000 30 C 2.415175 2.415170 1.404704 1.402932 0.000000 31 C 3.720022 3.721091 2.454242 2.453889 1.427496 32 H 6.817994 6.167136 8.090410 7.548648 8.417729 33 H 5.768351 5.056044 6.881799 6.294846 7.116536 34 H 7.113948 6.593387 8.341593 7.901380 8.697708 35 H 6.311709 4.753723 7.258103 5.946959 7.108367 36 H 7.734030 6.419063 8.802856 7.668391 8.781311 37 H 6.527865 5.543219 7.627582 6.800851 7.753580 38 H 7.000974 5.379323 7.868546 6.461283 7.639396 39 H 8.907134 7.160692 9.811631 8.251118 9.525930 40 H 11.183315 10.319321 12.431912 11.658174 12.657406 41 H 11.294960 9.607771 12.248623 10.705399 11.986892 42 H 9.148709 8.581210 10.272028 9.768612 10.561942 43 H 2.913386 4.327076 4.249448 5.325217 5.300217 44 H 9.629765 8.257441 10.351920 9.083162 10.106059 45 H 1.082566 3.403692 2.126924 3.872308 3.387904 46 H 3.394052 1.081408 3.871360 2.141841 3.395695 47 H 2.144262 3.872665 1.082702 3.409025 2.159739 48 H 3.872724 2.146169 3.409222 1.082852 2.157909 31 32 33 34 35 31 C 0.000000 32 H 9.818358 0.000000 33 H 8.435373 3.252818 0.000000 34 H 10.059769 2.625974 1.772844 0.000000 35 H 8.350940 3.060237 4.297626 4.775372 0.000000 36 H 10.064650 2.487014 4.742124 4.549342 1.774595 37 H 9.063481 2.473116 4.860319 4.896515 1.770260 38 H 8.810367 4.053779 2.618072 3.476208 3.516065 39 H 10.683688 4.324630 4.567493 4.594964 3.557620 40 H 14.020160 4.503227 6.166917 4.666817 6.439492 41 H 13.143696 5.803852 6.630833 6.126798 5.546730 42 H 11.833202 4.988117 3.547951 2.552073 6.922099 43 H 6.632529 5.143108 4.713784 5.440247 5.965936 44 H 11.088737 7.042127 4.766526 5.203983 7.222232 45 H 4.579242 6.845478 5.935313 7.105912 6.780072 46 H 4.593020 5.615122 4.609383 6.120804 3.886172 47 H 2.678189 8.961209 7.748300 9.161739 8.279265 48 H 2.677818 8.079539 6.804652 8.440400 6.152248 36 37 38 39 40 36 H 0.000000 37 H 1.767551 0.000000 38 H 4.043080 4.841442 0.000000 39 H 3.203265 4.730219 2.467344 0.000000 40 H 4.934293 6.146927 6.106242 4.947168 0.000000 41 H 4.534296 6.295234 4.819002 2.486479 4.298444 42 H 6.534631 7.263446 4.559484 5.470856 4.883439 43 H 6.817631 5.572153 6.717257 8.405898 9.364768 44 H 7.414806 8.431361 3.731030 4.836351 7.314694 45 H 8.041480 6.752704 7.502053 9.392482 11.202038 46 H 5.593562 4.923160 4.506450 6.163491 9.589052 47 H 9.786068 8.545436 8.883866 10.859780 13.320139 48 H 7.914437 7.203154 6.568513 8.242521 12.015099 41 42 43 44 45 41 H 0.000000 42 H 6.406186 0.000000 43 H 10.519466 7.598211 0.000000 44 H 6.038638 4.172303 9.320039 0.000000 45 H 11.713902 9.148401 2.246260 10.061096 0.000000 46 H 8.606842 8.085539 4.808040 7.564067 4.299085 47 H 13.290475 11.050942 4.690996 11.248147 2.446019 48 H 10.668124 10.207821 6.346020 9.096776 4.955139 46 47 48 46 H 0.000000 47 H 4.954060 0.000000 48 H 2.469719 4.304890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2677825 0.0616738 0.0587732 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 3072.2411028250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000412 -0.000213 0.000216 Rot= 1.000000 -0.000013 0.000009 0.000015 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3549 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1644 997. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82403546 A.U. after 12 cycles NFock= 12 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 0.000001818 -0.000334480 -0.000099574 2 9 0.000010073 0.000010848 -0.000012377 3 9 -0.000036422 0.000138357 0.000032834 4 8 0.000504464 0.000129205 0.000246055 5 7 0.000990255 0.000652611 0.000585308 6 7 0.000036650 -0.000108415 0.000000470 7 7 -0.000017107 0.000012003 0.000004112 8 7 -0.000143943 -0.000088797 -0.000088646 9 7 0.037810724 0.011821800 -0.016779251 10 6 -0.000897320 -0.000552537 0.000897434 11 6 -0.000067989 0.000947266 -0.000972590 12 6 -0.000185240 -0.000042073 -0.000569284 13 6 0.000090186 0.000016532 -0.000297395 14 6 0.000129325 -0.000425114 0.000343990 15 6 -0.000113497 -0.000162526 0.000333833 16 6 0.000007999 -0.000035710 0.000025057 17 6 -0.000015338 0.000092027 0.000024402 18 6 -0.000037371 0.000015068 0.000077614 19 6 -0.000030253 0.000155610 0.000053457 20 6 0.000065513 -0.000303557 -0.000063473 21 6 -0.000628056 -0.000449804 -0.000393411 22 6 -0.000104105 0.000540893 0.000089687 23 6 0.000029323 -0.000086697 -0.000026525 24 6 0.000251044 -0.000469667 -0.000207102 25 6 0.000049141 0.000036128 0.000044090 26 6 -0.000248341 -0.000020287 0.000013548 27 6 -0.000239635 0.000342796 0.000280352 28 6 0.000075226 0.000072154 -0.000600039 29 6 0.000525871 -0.000018638 0.000303320 30 6 -0.001111629 -0.000505016 0.000438266 31 6 -0.036902856 -0.011345242 0.016436169 32 1 0.000350219 -0.000297222 0.000138245 33 1 0.000041738 -0.000157545 -0.000095808 34 1 0.000154311 0.000157050 0.000147627 35 1 -0.000108768 0.000050126 -0.000069363 36 1 0.000014093 0.000149800 -0.000129120 37 1 -0.000035868 0.000004507 0.000023185 38 1 -0.000350019 -0.000080974 -0.000243753 39 1 -0.000040772 0.000155740 0.000034193 40 1 0.000003864 -0.000055372 -0.000021821 41 1 -0.000011432 0.000046185 0.000010958 42 1 0.000141285 0.000095938 0.000100070 43 1 0.000028649 -0.000091853 -0.000035966 44 1 0.000023256 0.000013997 0.000017687 45 1 -0.000042387 0.000081120 0.000036266 46 1 0.000005749 -0.000123922 -0.000020760 47 1 0.000018045 0.000033018 0.000017892 48 1 0.000009526 -0.000015330 -0.000029864 ------------------------------------------------------------------- Cartesian Forces: Max 0.037810724 RMS 0.005016349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043021645 RMS 0.002670782 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 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)= 0.00316391 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33070 -0.00004 0.00000 -0.00005 -0.00005 3.33066 R2 3.25322 0.00006 0.00000 0.00007 0.00007 3.25328 R3 2.57947 -0.00001 0.00000 -0.00001 -0.00001 2.57946 R4 2.56436 0.00000 0.00000 0.00000 0.00000 2.56436 R5 2.67959 0.00009 0.00000 0.00010 0.00010 2.67970 R6 1.84212 -0.00001 0.00000 -0.00001 -0.00001 1.84211 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.76002 -0.00001 0.00000 -0.00001 -0.00001 2.76001 R9 2.54213 0.00000 0.00000 0.00000 0.00000 2.54213 R10 2.45170 0.00005 0.00000 0.00005 0.00005 2.45175 R11 2.61385 0.00002 0.00000 0.00002 0.00002 2.61387 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50628 R14 2.56651 -0.00000 0.00000 -0.00000 -0.00000 2.56650 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97355 -0.00010 0.00000 -0.00012 -0.00012 2.97343 R17 2.93560 -0.00001 0.00000 -0.00001 -0.00001 2.93559 R18 2.91923 -0.00004 0.00000 -0.00005 -0.00005 2.91918 R19 2.90865 0.00000 0.00000 0.00000 0.00000 2.90865 R20 2.85754 0.00004 0.00000 0.00004 0.00004 2.85758 R21 2.06178 0.00002 0.00000 0.00002 0.00002 2.06180 R22 2.06061 -0.00001 0.00000 -0.00001 -0.00001 2.06061 R23 2.05499 0.00001 0.00000 0.00001 0.00001 2.05500 R24 2.63735 0.00001 0.00000 0.00001 0.00001 2.63735 R25 2.64409 -0.00001 0.00000 -0.00001 -0.00001 2.64409 R26 2.05821 0.00000 0.00000 0.00001 0.00001 2.05822 R27 2.06227 0.00001 0.00000 0.00001 0.00001 2.06228 R28 2.06364 -0.00001 0.00000 -0.00001 -0.00001 2.06363 R29 2.61758 -0.00000 0.00000 -0.00000 -0.00000 2.61758 R30 2.63241 0.00000 0.00000 0.00000 0.00000 2.63242 R31 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R32 2.59430 -0.00002 0.00000 -0.00002 -0.00002 2.59427 R33 2.78548 0.00013 0.00000 0.00015 0.00015 2.78563 R34 2.61652 0.00000 0.00000 0.00000 0.00000 2.61652 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61489 -0.00000 0.00000 -0.00000 -0.00000 2.61489 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03729 R40 2.65658 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61809 0.00023 0.00000 0.00027 0.00027 2.61836 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62152 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65451 -0.00041 0.00000 -0.00047 -0.00047 2.65403 R48 2.04601 0.00003 0.00000 0.00003 0.00003 2.04604 R49 2.65116 -0.00041 0.00000 -0.00048 -0.00048 2.65068 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55904 -0.00000 0.00000 -0.00001 -0.00001 1.55904 A2 1.88709 0.00001 0.00000 0.00001 0.00001 1.88710 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-2.15175 D66 0.94374 0.00011 0.00000 0.00013 0.00013 0.94388 D67 -0.10211 -0.00012 0.00000 -0.00014 -0.00014 -0.10224 D68 2.99352 -0.00012 0.00000 -0.00014 -0.00014 2.99338 D69 0.00777 -0.00003 0.00000 -0.00003 -0.00003 0.00774 D70 -3.13208 -0.00007 0.00000 -0.00008 -0.00008 -3.13217 D71 3.13705 0.00003 0.00000 0.00003 0.00003 3.13709 D72 -0.00279 -0.00002 0.00000 -0.00002 -0.00002 -0.00282 D73 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D74 0.00360 -0.00005 0.00000 -0.00005 -0.00005 0.00354 D75 0.00507 -0.00005 0.00000 -0.00006 -0.00006 0.00501 D76 -3.12604 -0.00010 0.00000 -0.00011 -0.00011 -3.12615 D77 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D78 0.00329 -0.00002 0.00000 -0.00002 -0.00002 0.00327 D79 0.00013 0.00005 0.00000 0.00006 0.00006 0.00019 D80 -3.14000 0.00003 0.00000 0.00003 0.00003 -3.13996 D81 -0.00464 0.00009 0.00000 0.00011 0.00011 -0.00453 D82 -3.13899 -0.00004 0.00000 -0.00004 -0.00004 -3.13904 D83 3.12636 0.00014 0.00000 0.00016 0.00016 3.12652 D84 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0.00000 0.00001 0.00001 0.00395 D103 0.00335 -0.00006 0.00000 -0.00007 -0.00007 0.00328 D104 -3.13381 -0.00010 0.00000 -0.00011 -0.00011 -3.13392 D105 -3.14126 -0.00003 0.00000 -0.00003 -0.00003 -3.14129 D106 0.00441 -0.00012 0.00000 -0.00014 -0.00014 0.00427 D107 -0.00344 0.00007 0.00000 0.00009 0.00009 -0.00335 D108 -3.14096 -0.00002 0.00000 -0.00002 -0.00002 -3.14098 D109 -0.00152 0.00002 0.00000 0.00002 0.00002 -0.00150 D110 -3.14016 -0.00002 0.00000 -0.00002 -0.00002 -3.14019 D111 3.13572 0.00006 0.00000 0.00007 0.00007 3.13579 D112 -0.00292 0.00002 0.00000 0.00002 0.00002 -0.00290 D113 0.00169 -0.00005 0.00000 -0.00006 -0.00006 0.00163 D114 -3.13930 -0.00005 0.00000 -0.00006 -0.00006 -3.13936 D115 3.13919 0.00004 0.00000 0.00005 0.00005 3.13924 D116 -0.00181 0.00004 0.00000 0.00005 0.00005 -0.00175 D117 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 3.14153 -0.00002 0.00000 -0.00002 -0.00002 3.14150 D119 3.13835 0.00004 0.00000 0.00005 0.00005 3.13840 D120 -0.00301 0.00002 0.00000 0.00002 0.00002 -0.00299 D121 0.00021 0.00001 0.00000 0.00002 0.00002 0.00023 D122 3.14158 0.00004 0.00000 0.00004 0.00004 -3.14157 D123 3.14121 0.00001 0.00000 0.00001 0.00001 3.14122 D124 -0.00061 0.00003 0.00000 0.00004 0.00004 -0.00058 Item Value Threshold Converged? Maximum Force 0.043022 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.044839 0.001800 NO RMS Displacement 0.003164 0.001200 NO Predicted change in Energy=-2.437037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747948 -1.717394 2.551373 2 9 0 -3.592155 -1.142909 1.743856 3 9 0 -7.056880 -1.223599 -1.418833 4 8 0 -0.922972 0.299982 -1.308018 5 7 0 -2.151381 2.078282 0.709724 6 7 0 1.555196 -1.008765 0.218377 7 7 0 -1.852796 2.793369 -0.409153 8 7 0 -3.390837 3.883706 0.825975 9 7 0 8.714946 0.922724 -1.621907 10 6 0 -1.591956 -0.202212 -0.162992 11 6 0 -0.893462 -1.554841 0.234891 12 6 0 -1.462259 0.822976 0.996908 13 6 0 -3.077773 -0.473989 -0.486682 14 6 0 -0.815753 -2.524875 -0.957630 15 6 0 0.477951 -1.370194 0.844627 16 6 0 -3.998567 -0.928338 0.458558 17 6 0 -3.574483 -0.285165 -1.781038 18 6 0 2.663490 -0.970002 1.045074 19 6 0 -5.331004 -1.186954 0.182134 20 6 0 -4.905597 -0.527367 -2.112651 21 6 0 -3.065526 2.750101 1.432679 22 6 0 2.412194 -1.327385 2.346532 23 6 0 -5.756972 -0.975863 -1.118295 24 6 0 3.966936 -0.567014 0.486875 25 6 0 -2.626393 3.861555 -0.296374 26 6 0 5.132902 -0.559085 1.272024 27 6 0 4.065102 -0.183149 -0.860782 28 6 0 6.352653 -0.178751 0.735944 29 6 0 5.280873 0.199635 -1.408349 30 6 0 6.435933 0.204844 -0.612540 31 6 0 7.690828 0.597795 -1.169711 32 1 0 -1.524319 -2.005717 1.002445 33 1 0 -0.406389 1.045232 1.154287 34 1 0 -1.882106 0.429183 1.919527 35 1 0 -0.186617 -2.116999 -1.747630 36 1 0 -1.810135 -2.720870 -1.362296 37 1 0 -0.388981 -3.475349 -0.630545 38 1 0 -1.093721 1.258135 -1.363064 39 1 0 -2.890647 0.052228 -2.547572 40 1 0 -6.003174 -1.536899 0.954073 41 1 0 -5.271778 -0.377968 -3.120056 42 1 0 -3.459636 2.384341 2.368097 43 1 0 3.091176 -1.377780 3.182421 44 1 0 -2.634348 4.641061 -1.042797 45 1 0 5.095398 -0.855740 2.312485 46 1 0 3.174695 -0.184774 -1.474480 47 1 0 7.241792 -0.179326 1.353769 48 1 0 5.340207 0.494941 -2.448481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451810 0.000000 3 F 8.770503 4.691848 0.000000 4 O 4.664406 4.303534 6.321266 0.000000 5 N 5.119075 3.677136 6.284671 2.956792 0.000000 6 N 2.568400 5.370317 8.768949 3.191241 4.848710 7 N 5.989622 4.811975 6.651164 2.808827 1.361026 8 N 7.174877 5.113696 6.675597 4.846375 2.193016 9 N 9.373342 12.925167 15.918494 9.663116 11.173580 10 C 3.890849 2.919208 5.699628 1.418035 2.505043 11 C 2.843720 3.119232 6.390012 2.412842 3.873939 12 C 3.708754 2.993174 6.428379 2.424260 1.460533 13 C 5.041030 2.384815 4.155010 2.432445 2.967099 14 C 3.925595 4.112939 6.392003 2.848523 5.074744 15 C 1.762507 4.174450 7.868826 3.063650 4.338614 16 C 5.247084 1.364992 3.600702 3.753511 3.537646 17 C 6.285259 3.627797 3.624767 2.756203 3.716853 18 C 2.548889 6.296927 10.030989 4.473546 5.708544 19 C 6.545863 2.337629 2.354376 4.884903 4.588041 20 C 7.425083 4.120275 2.365193 4.146473 4.726618 21 C 5.979346 3.940773 6.312869 4.255001 1.345238 22 C 1.721563 6.037338 10.190785 5.208396 5.924856 23 C 7.505353 3.592526 1.357003 5.003132 5.066531 24 C 3.993420 7.684498 11.206576 5.280580 6.669411 25 C 7.114809 5.489981 6.837244 4.075521 2.101888 26 C 4.712349 8.757288 12.500923 6.638390 7.767410 27 C 5.000022 8.144867 11.184473 5.031333 6.798913 28 C 6.089000 10.042146 13.621686 7.572429 8.798493 29 C 6.316788 9.511543 12.419575 6.205468 7.953235 30 C 6.786643 10.389013 13.592151 7.392309 8.888201 31 C 8.210368 11.782386 14.861845 8.620057 10.128830 32 H 2.765051 2.360100 6.089625 3.319052 4.142214 33 H 3.304005 3.909560 7.483153 2.623967 2.076012 34 H 3.453144 2.329507 6.376098 3.369521 2.062925 35 H 4.417525 4.973632 6.935906 2.564620 5.243975 36 H 4.782004 3.913277 5.456496 3.148897 5.238471 37 H 3.808887 4.619349 7.081854 3.872627 5.978728 38 H 5.250556 4.654045 6.459209 0.974804 2.467334 39 H 6.509238 4.509636 4.501031 2.338721 3.906582 40 H 6.939856 2.567489 2.615174 5.856589 5.288246 41 H 8.378322 5.202298 2.606883 4.759749 5.516997 42 H 5.878911 3.584513 6.348089 4.928797 2.134340 43 H 2.450362 6.840435 11.143534 6.252384 6.748555 44 H 8.049095 6.491312 7.354891 4.673769 3.142041 45 H 4.438450 8.710877 12.717544 7.117901 7.980798 46 H 4.944242 7.554202 10.284327 4.129597 6.185407 47 H 6.780111 10.883706 14.602392 8.601059 9.682111 48 H 7.140155 10.002266 12.557918 6.369151 8.282820 6 7 8 9 10 6 N 0.000000 7 N 5.144359 0.000000 8 N 6.983458 2.253873 0.000000 9 N 7.640636 10.800336 12.700768 0.000000 10 C 3.271168 3.016975 4.572609 10.470251 0.000000 11 C 2.508864 4.499116 6.013655 10.094926 1.573471 12 C 3.614751 2.451933 3.621698 10.509217 1.553448 13 C 4.716725 3.490303 4.561862 11.929282 1.544762 14 C 3.050079 5.446100 7.133177 10.156841 2.574627 15 C 1.297412 4.933518 6.524671 8.898840 2.581471 16 C 5.559536 4.382734 4.864164 13.014921 2.589471 17 C 5.552915 3.784659 4.920337 12.349671 2.560345 18 C 1.383201 6.055954 7.762819 6.878613 4.489738 19 C 6.888601 5.318884 5.467209 14.317612 3.881921 20 C 6.885295 4.821700 5.512494 13.706305 3.858382 21 C 6.079036 2.205659 1.326264 12.306475 3.665205 22 C 2.316248 6.539461 7.946239 7.780500 4.857668 23 C 7.433410 5.472895 5.744057 14.604612 4.342637 24 C 2.466520 6.779699 8.605853 5.404617 5.608626 25 C 6.439773 1.323704 1.358135 11.790663 4.195480 26 C 3.756642 7.928763 9.622446 4.837523 6.885517 27 C 2.854094 6.639664 8.658838 4.839765 5.699963 28 C 4.896160 8.801939 10.556858 3.514703 7.995339 29 C 4.241124 7.656048 9.683136 3.515867 6.996297 30 C 5.097535 8.685900 10.590975 2.593853 8.050764 31 C 6.492596 9.822410 11.729589 1.165709 9.371423 32 H 3.330479 5.013156 6.180641 10.968388 2.148359 33 H 2.990426 2.755435 4.131785 9.535251 2.167236 34 H 4.095931 3.318582 3.925029 11.184044 2.195389 35 H 2.850839 5.355314 7.273165 9.407101 2.855252 36 H 4.093322 5.596172 7.134954 11.140938 2.798137 37 H 3.253388 6.441164 8.080116 10.159101 3.518406 38 H 3.828388 1.960378 4.118525 9.817813 1.954744 39 H 5.342443 3.628198 5.129447 11.674948 2.727189 40 H 7.612433 6.151037 6.018611 15.142935 4.742159 41 H 7.625656 5.394054 6.104995 14.126737 4.724003 42 H 6.425186 3.234558 2.151968 12.894841 4.072456 43 H 3.358714 7.398699 8.674823 7.746010 5.874136 44 H 7.145864 2.103875 2.153641 11.956917 5.031693 45 H 4.116034 8.306666 9.833018 5.634137 7.160712 46 H 2.483446 5.939690 8.059207 5.651784 4.943811 47 H 5.857854 9.729149 11.394717 3.498478 8.963046 48 H 4.868220 7.821823 9.921537 3.500727 7.332419 11 12 13 14 15 11 C 0.000000 12 C 2.560901 0.000000 13 C 2.541677 2.548146 0.000000 14 C 1.539192 3.930178 3.089443 0.000000 15 C 1.512166 2.932166 3.901120 2.501017 0.000000 16 C 3.175565 3.128862 1.395626 3.832079 4.514809 17 C 3.586631 3.661482 1.399190 3.647587 4.949103 18 C 3.694637 4.498766 5.962752 4.305065 2.230900 19 C 4.453078 4.435185 2.456152 4.845265 5.849482 20 C 4.760660 4.832118 2.446950 4.695842 6.199874 21 C 4.968408 2.544439 3.752180 6.212924 5.466156 22 C 3.929137 4.632162 6.236595 4.771908 2.449254 23 C 5.081345 5.114144 2.798021 5.180821 6.548498 24 C 4.966162 5.627465 7.112270 5.365997 3.598069 25 C 5.711623 3.501535 4.363130 6.670994 6.189510 26 C 6.195501 6.744029 8.397349 6.649976 4.744379 27 C 5.260170 5.917349 7.158575 5.414407 4.145497 28 C 7.392622 7.883172 9.513932 7.730364 5.995287 29 C 6.625771 7.186351 8.436243 6.692903 5.532479 30 C 7.585161 8.084173 9.538724 7.756120 6.332585 31 C 8.960847 9.408716 10.843340 9.064103 7.743134 32 H 1.091058 2.829379 2.641384 2.147903 2.106628 33 H 2.800519 1.090425 3.483835 4.168145 2.590797 34 H 2.784199 1.087460 2.834640 4.259296 3.156428 35 H 2.178542 4.219385 3.556439 1.089162 2.778338 36 H 2.179660 4.271499 2.724349 1.091313 3.454008 37 H 2.166064 4.719759 4.032178 1.092025 2.712818 38 H 3.241357 2.427890 2.775745 3.814814 3.775204 39 H 3.783321 3.898420 2.135225 3.670771 4.987760 40 H 5.160107 5.117691 3.429799 5.616053 6.484193 41 H 5.640067 5.736210 3.428927 5.398283 7.054262 42 H 5.162652 2.882280 4.057788 6.492379 5.649964 43 H 4.959498 5.509407 7.234299 5.806888 3.506321 44 H 6.561430 4.484636 5.164265 7.393590 7.027372 45 H 6.377428 6.895774 8.647647 6.958546 4.872380 46 H 4.620491 5.350202 6.336620 4.654770 3.749121 47 H 8.326241 8.768834 10.486539 8.704493 6.886721 48 H 7.089480 7.632290 8.697693 7.016963 6.161560 16 17 18 19 20 16 C 0.000000 17 C 2.368398 0.000000 18 C 6.687955 6.882457 0.000000 19 C 1.385165 2.784355 8.043860 0.000000 20 C 2.755830 1.393016 8.213296 2.425297 0.000000 21 C 3.917957 4.449702 6.841859 4.711332 5.166916 22 C 6.694889 7.345975 1.372831 8.041234 8.606649 23 C 2.362353 2.383181 8.693928 1.384603 1.383739 24 C 7.973744 7.880093 1.474094 9.323566 9.245591 25 C 5.039430 4.505373 7.288779 5.747289 5.268422 26 C 9.175064 9.231185 2.513633 10.539232 10.593795 27 C 8.204798 7.695488 2.493178 9.506950 9.064165 28 C 10.382031 10.241804 3.785704 11.740145 11.618271 29 C 9.532349 8.876444 3.773331 10.819621 10.236637 30 C 10.550362 10.090289 4.284772 11.875581 11.463716 31 C 11.900516 11.316385 5.712913 13.212908 12.681682 32 H 2.752901 3.861509 4.314194 3.979213 4.829326 33 H 4.157254 4.519171 3.673861 5.493594 5.778307 34 H 2.908040 4.131417 4.835787 4.186327 5.129810 35 H 4.561923 3.851541 4.151856 5.572584 4.992889 36 H 3.364211 3.036598 5.373480 4.139406 3.867347 37 H 4.550003 4.652777 4.289760 5.506432 5.593483 38 H 4.066583 2.951382 4.988021 5.130367 4.275547 39 H 3.350494 1.081222 6.693317 3.865516 2.141287 40 H 2.152750 3.866033 8.685662 1.081741 3.410077 41 H 3.838027 2.163884 8.981498 3.400357 1.082254 42 H 3.861428 4.935056 7.105962 4.586350 5.535879 43 H 7.608277 8.382168 2.217533 8.942665 9.628570 44 H 5.927340 5.069177 7.994393 6.537444 5.745939 45 H 9.281299 9.604651 2.744733 10.646970 10.941186 46 H 7.466272 6.756882 2.688135 8.723282 8.112691 47 H 11.300800 11.261883 4.656319 12.667409 12.637098 48 H 9.883789 8.973614 4.638512 11.118617 10.302155 21 22 23 24 25 21 C 0.000000 22 C 6.889589 0.000000 23 C 5.256819 8.880533 0.000000 24 C 7.832836 2.540415 9.863981 0.000000 25 C 2.101854 7.700481 5.820368 7.981083 0.000000 26 C 8.842553 3.024418 11.156912 1.405702 9.066895 27 C 8.044238 3.785267 9.857375 1.404695 7.839279 28 C 9.887654 4.409146 12.276669 2.429903 9.900152 29 C 9.178164 4.965908 11.104051 2.430238 8.784703 30 C 10.046840 5.224396 12.260375 2.810770 9.777385 31 C 11.274041 6.628292 13.539659 4.238919 10.856330 32 H 5.017790 4.214598 4.844945 5.699961 6.109532 33 H 3.170976 3.872359 6.154526 4.708582 3.868399 34 H 2.650314 4.659278 5.120264 6.103785 4.152753 35 H 6.487769 4.913193 5.720762 4.964621 6.618290 36 H 6.270519 5.790100 4.322281 6.436853 6.717945 37 H 7.083573 4.617717 5.941436 5.355469 7.677750 38 H 3.732312 5.721665 5.176541 5.688909 3.203858 39 H 4.811600 7.346816 3.363871 7.524478 4.432684 40 H 5.218928 8.532365 2.161038 10.028063 6.489189 41 H 5.948088 9.477785 2.144747 9.919653 5.739756 42 H 1.078940 6.946637 5.359445 8.209962 3.158459 43 H 7.616166 1.078085 9.846188 2.947925 8.499602 44 H 3.144777 8.519242 6.426999 8.546396 1.079278 45 H 8.965313 2.724554 11.382382 2.165558 9.417275 46 H 7.483677 4.060432 8.973705 2.149574 7.170309 47 H 10.715809 5.062473 13.255695 3.409764 10.790402 48 H 9.529192 5.906461 11.272979 3.410269 8.912484 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385578 2.789703 0.000000 29 C 2.789615 1.387247 2.426908 0.000000 30 C 2.415173 2.415162 1.404454 1.402677 0.000000 31 C 3.720675 3.721720 2.454640 2.454254 1.428149 32 H 6.817918 6.167251 8.090458 7.548917 8.417860 33 H 5.768140 5.056051 6.881699 6.295005 7.116551 34 H 7.113808 6.593508 8.341565 7.901628 8.697785 35 H 6.312106 4.754302 7.258581 5.947718 7.108977 36 H 7.734256 6.419497 8.803186 7.669020 8.781775 37 H 6.528059 5.543504 7.627875 6.801303 7.753941 38 H 7.001200 5.379873 7.868860 6.462037 7.639921 39 H 8.907320 7.161222 9.811901 8.251866 9.526423 40 H 11.183444 10.319715 12.432160 11.658744 12.657778 41 H 11.295156 9.608309 12.248911 10.706167 11.987402 42 H 9.148599 8.581337 10.272019 9.768879 10.562041 43 H 2.913507 4.327027 4.249724 5.325240 5.300361 44 H 9.629646 8.257648 10.351844 9.083535 10.106193 45 H 1.082575 3.403456 2.127083 3.872057 3.387867 46 H 3.393813 1.081412 3.871102 2.141992 3.395647 47 H 2.144368 3.872417 1.082717 3.408536 2.159483 48 H 3.872480 2.146273 3.408734 1.082866 2.157649 31 32 33 34 35 31 C 0.000000 32 H 9.819138 0.000000 33 H 8.435999 3.252862 0.000000 34 H 10.060461 2.626364 1.772808 0.000000 35 H 8.352139 3.060187 4.297572 4.775538 0.000000 36 H 10.065730 2.486993 4.742069 4.549546 1.774529 37 H 9.064464 2.472947 4.860204 4.896699 1.770295 38 H 8.811455 4.053859 2.618169 3.476221 3.516000 39 H 10.684744 4.324883 4.567423 4.595021 3.557700 40 H 14.021165 4.503585 6.166968 4.666989 6.439569 41 H 13.144775 5.804139 6.630801 6.126889 5.546769 42 H 11.833879 4.988293 3.548080 2.551953 6.921989 43 H 6.633306 5.142897 4.713520 5.439995 5.966220 44 H 11.089335 7.042360 4.766651 5.203955 7.222157 45 H 4.579815 6.845386 5.935046 7.105702 6.780486 46 H 4.593556 5.615312 4.609500 6.121067 3.886711 47 H 2.678339 8.961240 7.748161 9.161652 8.279765 48 H 2.677919 8.079845 6.804860 8.440712 6.152983 36 37 38 39 40 36 H 0.000000 37 H 1.767590 0.000000 38 H 4.042986 4.841396 0.000000 39 H 3.203508 4.730446 2.467025 0.000000 40 H 4.934463 6.147176 6.106068 4.947188 0.000000 41 H 4.534522 6.295486 4.818716 2.486482 4.298440 42 H 6.534514 7.263384 4.559327 5.470494 4.883153 43 H 6.817711 5.572253 6.717353 8.405947 9.364724 44 H 7.414812 8.431354 3.730990 4.836054 7.314620 45 H 8.041710 6.752939 7.502221 9.392628 11.202123 46 H 5.594006 4.923403 4.507080 6.164095 9.589546 47 H 9.786411 8.545757 8.884157 10.860036 13.320356 48 H 7.915089 7.203588 6.569324 8.243347 12.015741 41 42 43 44 45 41 H 0.000000 42 H 6.405782 0.000000 43 H 10.519498 7.598014 0.000000 44 H 6.038352 4.172299 9.319900 0.000000 45 H 11.714056 9.148215 2.246380 10.060900 0.000000 46 H 8.607448 8.085797 4.808011 7.564391 4.298884 47 H 13.290749 11.050874 4.691255 11.248013 2.446155 48 H 10.668984 10.208158 6.346044 9.097240 4.954903 46 47 48 46 H 0.000000 47 H 4.953817 0.000000 48 H 2.469844 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2676794 0.0616242 0.0587264 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 3071.3478130627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000436 0.000138 -0.000205 Rot= 1.000000 -0.000013 -0.000012 -0.000008 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2275 2155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1647 1444. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82458685 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000085800 -0.000300090 -0.000072936 2 9 0.000011611 0.000009182 -0.000012483 3 9 -0.000030676 0.000134303 0.000032732 4 8 0.000497839 0.000116643 0.000250967 5 7 0.000983250 0.000644306 0.000582611 6 7 0.000018741 -0.000096122 -0.000022435 7 7 -0.000007616 0.000014842 0.000005234 8 7 -0.000133957 -0.000087813 -0.000081280 9 7 -0.016934653 -0.005534792 0.007406071 10 6 -0.000864556 -0.000511272 0.000844181 11 6 -0.000065228 0.000897522 -0.000927985 12 6 -0.000195589 -0.000050360 -0.000549365 13 6 0.000084001 0.000007427 -0.000275480 14 6 0.000129391 -0.000405911 0.000324909 15 6 -0.000050448 -0.000138174 0.000259806 16 6 0.000005269 -0.000034508 0.000024237 17 6 -0.000013766 0.000089661 0.000023069 18 6 0.000013767 0.000050467 -0.000021161 19 6 -0.000028665 0.000151515 0.000051332 20 6 0.000065453 -0.000293737 -0.000062284 21 6 -0.000631122 -0.000443905 -0.000391224 22 6 -0.000130331 0.000494718 0.000150839 23 6 0.000024399 -0.000082878 -0.000025388 24 6 0.000031776 -0.000522040 -0.000100392 25 6 0.000041436 0.000028390 0.000037290 26 6 0.000105116 0.000050798 0.000003444 27 6 -0.000004679 0.000438848 0.000034746 28 6 -0.000019088 -0.000168197 0.000228055 29 6 -0.000223782 -0.000034891 -0.000160918 30 6 0.000532069 0.000024221 -0.000266733 31 6 0.016492151 0.005568717 -0.007159071 32 1 0.000332477 -0.000282486 0.000130271 33 1 0.000042301 -0.000149089 -0.000099849 34 1 0.000151194 0.000154571 0.000145721 35 1 -0.000101971 0.000047118 -0.000065180 36 1 0.000015444 0.000145707 -0.000119432 37 1 -0.000036822 0.000003104 0.000021297 38 1 -0.000345599 -0.000076163 -0.000239977 39 1 -0.000040426 0.000150757 0.000032361 40 1 0.000004681 -0.000054185 -0.000020797 41 1 -0.000010682 0.000044921 0.000010869 42 1 0.000139972 0.000094307 0.000099145 43 1 0.000028878 -0.000093909 -0.000027389 44 1 0.000022776 0.000013504 0.000017373 45 1 -0.000006574 0.000090351 0.000017597 46 1 0.000029673 -0.000111649 -0.000037966 47 1 -0.000014457 0.000030745 0.000001567 48 1 0.000001221 -0.000024477 0.000004001 ------------------------------------------------------------------- Cartesian Forces: Max 0.016934653 RMS 0.002260411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019293918 RMS 0.001200095 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 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)= 0.00317541 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000156 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 3.33066 0.00001 0.00000 0.00003 0.00003 3.33069 R2 3.25328 -0.00003 0.00000 -0.00008 -0.00008 3.25320 R3 2.57946 -0.00001 0.00000 -0.00003 -0.00003 2.57944 R4 2.56436 -0.00000 0.00000 -0.00001 -0.00001 2.56436 R5 2.67970 0.00008 0.00000 0.00020 0.00020 2.67990 R6 1.84211 -0.00000 0.00000 -0.00000 -0.00000 1.84211 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.76001 -0.00001 0.00000 -0.00004 -0.00004 2.75997 R9 2.54213 0.00000 0.00000 0.00001 0.00001 2.54214 R10 2.45175 -0.00002 0.00000 -0.00005 -0.00005 2.45170 R11 2.61387 -0.00001 0.00000 -0.00003 -0.00003 2.61385 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50628 -0.00000 0.00000 -0.00001 -0.00001 2.50627 R14 2.56650 0.00000 0.00000 0.00000 0.00000 2.56650 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97343 -0.00010 0.00000 -0.00025 -0.00025 2.97318 R17 2.93559 -0.00001 0.00000 -0.00001 -0.00001 2.93558 R18 2.91918 -0.00004 0.00000 -0.00011 -0.00011 2.91906 R19 2.90865 0.00000 0.00000 0.00001 0.00001 2.90866 R20 2.85758 0.00002 0.00000 0.00006 0.00006 2.85764 R21 2.06180 0.00002 0.00000 0.00004 0.00004 2.06185 R22 2.06061 -0.00000 0.00000 -0.00001 -0.00001 2.06060 R23 2.05500 0.00001 0.00000 0.00002 0.00002 2.05502 R24 2.63735 0.00000 0.00000 0.00001 0.00001 2.63736 R25 2.64409 -0.00001 0.00000 -0.00002 -0.00002 2.64407 R26 2.05822 0.00000 0.00000 0.00001 0.00001 2.05823 R27 2.06228 0.00000 0.00000 0.00001 0.00001 2.06229 R28 2.06363 -0.00001 0.00000 -0.00003 -0.00003 2.06360 R29 2.61758 -0.00000 0.00000 -0.00001 -0.00001 2.61757 R30 2.63242 0.00000 0.00000 0.00000 0.00000 2.63242 R31 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R32 2.59427 0.00001 0.00000 0.00003 0.00003 2.59431 R33 2.78563 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61652 0.00000 0.00000 0.00001 0.00001 2.61653 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61489 -0.00000 0.00000 -0.00000 -0.00000 2.61489 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03729 0.00000 0.00000 0.00000 0.00000 2.03729 R40 2.65639 0.00007 0.00000 0.00018 0.00018 2.65658 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61836 -0.00010 0.00000 -0.00027 -0.00027 2.61809 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62152 -0.00010 0.00000 -0.00027 -0.00027 2.62125 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65403 0.00018 0.00000 0.00047 0.00047 2.65450 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65068 0.00019 0.00000 0.00049 0.00049 2.65117 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00124 -0.00124 2.69758 A1 1.55904 0.00000 0.00000 0.00001 0.00001 1.55905 A2 1.88710 0.00001 0.00000 0.00003 0.00003 1.88713 A3 2.10565 0.00004 0.00000 0.00010 0.00010 2.10574 A4 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27076 -0.00003 0.00000 -0.00007 -0.00007 2.27068 A6 1.96557 -0.00002 0.00000 -0.00004 -0.00004 1.96553 A7 1.79849 -0.00000 0.00000 -0.00001 -0.00001 1.79848 A8 1.79880 -0.00000 0.00000 -0.00000 -0.00000 1.79880 A9 1.87465 -0.00012 0.00000 -0.00030 -0.00030 1.87435 A10 1.90689 -0.00011 0.00000 -0.00029 -0.00029 1.90660 A11 1.92503 -0.00004 0.00000 -0.00010 -0.00010 1.92494 A12 1.91925 0.00008 0.00000 0.00021 0.00021 1.91946 A13 1.90575 0.00010 0.00000 0.00025 0.00025 1.90600 A14 1.93143 0.00008 0.00000 0.00022 0.00022 1.93165 A15 1.94794 0.00009 0.00000 0.00024 0.00024 1.94818 A16 1.98187 0.00005 0.00000 0.00013 0.00013 1.98200 A17 1.85091 0.00012 0.00000 0.00030 0.00030 1.85121 A18 1.92151 0.00001 0.00000 0.00003 0.00003 1.92154 A19 1.88999 -0.00010 0.00000 -0.00027 -0.00027 1.88973 A20 1.86626 -0.00019 0.00000 -0.00048 -0.00048 1.86578 A21 1.96168 0.00001 0.00000 0.00004 0.00004 1.96172 A22 1.88606 0.00005 0.00000 0.00012 0.00012 1.88619 A23 1.87119 -0.00003 0.00000 -0.00007 -0.00007 1.87112 A24 1.89982 -0.00002 0.00000 -0.00005 -0.00005 1.89977 A25 1.94149 0.00003 0.00000 0.00007 0.00007 1.94157 A26 1.90203 -0.00005 0.00000 -0.00012 -0.00012 1.90190 A27 2.15310 -0.00007 0.00000 -0.00018 -0.00018 2.15293 A28 2.10778 0.00005 0.00000 0.00014 0.00014 2.10792 A29 2.02223 0.00002 0.00000 0.00004 0.00004 2.02227 A30 1.93384 0.00001 0.00000 0.00002 0.00002 1.93385 A31 1.93315 -0.00002 0.00000 -0.00006 -0.00006 1.93308 A32 1.91368 0.00001 0.00000 0.00003 0.00003 1.91370 A33 1.90141 -0.00009 0.00000 -0.00024 -0.00024 1.90118 A34 1.89384 0.00005 0.00000 0.00013 0.00013 1.89396 A35 1.88688 0.00005 0.00000 0.00014 0.00014 1.88701 A36 1.97698 0.00000 0.00000 0.00001 0.00001 1.97699 A37 2.10057 -0.00002 0.00000 -0.00005 -0.00005 2.10052 A38 2.20484 0.00001 0.00000 0.00004 0.00004 2.20487 A39 2.08573 -0.00002 0.00000 -0.00005 -0.00005 2.08568 A40 2.03193 0.00002 0.00000 0.00006 0.00006 2.03199 A41 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A42 2.13646 -0.00002 0.00000 -0.00004 -0.00004 2.13642 A43 2.06397 0.00001 0.00000 0.00004 0.00004 2.06400 A44 2.08271 0.00000 0.00000 0.00001 0.00001 2.08272 A45 1.99614 0.00002 0.00000 0.00005 0.00005 1.99619 A46 2.08270 -0.00001 0.00000 -0.00003 -0.00003 2.08267 A47 2.20435 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04306 -0.00001 0.00000 -0.00003 -0.00003 2.04303 A49 2.11264 0.00002 0.00000 0.00004 0.00004 2.11268 A50 2.12749 -0.00001 0.00000 -0.00002 -0.00002 2.12747 A51 2.06374 0.00001 0.00000 0.00001 0.00001 2.06375 A52 2.11871 -0.00000 0.00000 -0.00001 -0.00001 2.11870 A53 2.10072 -0.00000 0.00000 -0.00001 -0.00001 2.10071 A54 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A55 2.14701 0.00001 0.00000 0.00002 0.00002 2.14702 A56 2.21025 -0.00001 0.00000 -0.00002 -0.00002 2.21024 A57 1.92701 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10133 0.00002 0.00000 0.00004 0.00004 2.10137 A59 2.25482 -0.00000 0.00000 -0.00001 -0.00001 2.25482 A60 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 A61 2.08220 -0.00000 0.00000 -0.00001 -0.00001 2.08220 A62 2.13536 0.00001 0.00000 0.00002 0.00002 2.13537 A63 2.12171 -0.00002 0.00000 -0.00005 -0.00005 2.12166 A64 2.09416 -0.00003 0.00000 -0.00009 -0.00009 2.09407 A65 2.06730 0.00005 0.00000 0.00014 0.00014 2.06744 A66 1.99601 0.00000 0.00000 0.00001 0.00001 1.99602 A67 2.12729 -0.00000 0.00000 -0.00001 -0.00001 2.12728 A68 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A69 2.11254 0.00001 0.00000 0.00001 0.00001 2.11256 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06868 -0.00001 0.00000 -0.00003 -0.00003 2.06864 A72 2.11220 0.00001 0.00000 0.00002 0.00002 2.11221 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07890 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09284 -0.00005 0.00000 -0.00013 -0.00013 2.09271 A76 2.09671 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09363 0.00002 0.00000 0.00006 0.00006 2.09369 A78 2.09297 -0.00005 0.00000 -0.00013 -0.00013 2.09284 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09304 0.00003 0.00000 0.00007 0.00007 2.09311 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A83 2.09815 -0.00003 0.00000 -0.00009 -0.00009 2.09806 A84 3.14026 0.00008 0.00000 0.00021 0.00021 3.14047 A85 3.13661 0.00031 0.00000 0.00080 0.00080 3.13741 D1 0.00599 0.00018 0.00000 0.00047 0.00047 0.00646 D2 3.10726 0.00018 0.00000 0.00047 0.00047 3.10773 D3 -0.00091 -0.00020 0.00000 -0.00052 -0.00052 -0.00143 D4 3.13400 0.00003 0.00000 0.00007 0.00007 3.13407 D5 -2.76688 -0.00023 0.00000 -0.00059 -0.00059 -2.76748 D6 -0.68561 -0.00026 0.00000 -0.00068 -0.00068 -0.68630 D7 1.44111 -0.00026 0.00000 -0.00066 -0.00066 1.44044 D8 -3.10287 -0.00015 0.00000 -0.00039 -0.00039 -3.10326 D9 -0.01036 0.00007 0.00000 0.00018 0.00018 -0.01018 D10 -0.98018 -0.00008 0.00000 -0.00020 -0.00020 -0.98038 D11 1.11653 -0.00006 0.00000 -0.00015 -0.00015 1.11637 D12 -3.11885 -0.00010 0.00000 -0.00027 -0.00027 -3.11912 D13 2.22204 -0.00035 0.00000 -0.00091 -0.00091 2.22114 D14 -1.96444 -0.00033 0.00000 -0.00086 -0.00086 -1.96529 D15 0.08338 -0.00038 0.00000 -0.00098 -0.00098 0.08240 D16 0.00755 -0.00003 0.00000 -0.00009 -0.00009 0.00746 D17 -3.13905 0.00001 0.00000 0.00003 0.00003 -3.13902 D18 3.09392 0.00021 0.00000 0.00056 0.00056 3.09448 D19 -0.05268 0.00026 0.00000 0.00067 0.00067 -0.05201 D20 -0.00932 -0.00011 0.00000 -0.00028 -0.00028 -0.00960 D21 -3.10773 -0.00011 0.00000 -0.00028 -0.00028 -3.10801 D22 0.00876 -0.00005 0.00000 -0.00014 -0.00014 0.00863 D23 -3.13352 -0.00005 0.00000 -0.00014 -0.00014 -3.13365 D24 0.01012 -0.00008 0.00000 -0.00021 -0.00021 0.00991 D25 -3.13372 -0.00004 0.00000 -0.00009 -0.00009 -3.13381 D26 -0.00127 -0.00001 0.00000 -0.00004 -0.00004 -0.00131 D27 -3.13762 -0.00006 0.00000 -0.00016 -0.00016 -3.13778 D28 -0.00582 0.00006 0.00000 0.00016 0.00016 -0.00565 D29 3.13807 0.00002 0.00000 0.00004 0.00004 3.13811 D30 -0.92145 -0.00006 0.00000 -0.00016 -0.00016 -0.92161 D31 1.26292 0.00007 0.00000 0.00018 0.00018 1.26309 D32 -2.97606 -0.00006 0.00000 -0.00015 -0.00015 -2.97621 D33 -2.99478 0.00010 0.00000 0.00025 0.00025 -2.99453 D34 -0.81042 0.00023 0.00000 0.00059 0.00059 -0.80983 D35 1.23379 0.00010 0.00000 0.00026 0.00026 1.23405 D36 1.16610 -0.00012 0.00000 -0.00031 -0.00031 1.16579 D37 -2.93272 0.00001 0.00000 0.00003 0.00003 -2.93269 D38 -0.88851 -0.00012 0.00000 -0.00030 -0.00030 -0.88881 D39 1.13782 0.00001 0.00000 0.00004 0.00004 1.13786 D40 -0.95090 -0.00004 0.00000 -0.00011 -0.00011 -0.95101 D41 -3.04689 0.00001 0.00000 0.00003 0.00003 -3.04687 D42 -3.09194 -0.00015 0.00000 -0.00038 -0.00038 -3.09232 D43 1.10253 -0.00020 0.00000 -0.00053 -0.00053 1.10200 D44 -0.99347 -0.00015 0.00000 -0.00039 -0.00039 -0.99386 D45 -0.98503 0.00008 0.00000 0.00021 0.00021 -0.98483 D46 -3.07375 0.00002 0.00000 0.00006 0.00006 -3.07369 D47 1.11343 0.00008 0.00000 0.00020 0.00020 1.11363 D48 -3.10053 -0.00001 0.00000 -0.00002 -0.00002 -3.10055 D49 0.05388 -0.00006 0.00000 -0.00016 -0.00016 0.05372 D50 1.12652 0.00010 0.00000 0.00026 0.00026 1.12677 D51 -2.00225 0.00004 0.00000 0.00011 0.00011 -2.00214 D52 -0.98839 -0.00012 0.00000 -0.00030 -0.00030 -0.98869 D53 2.16602 -0.00017 0.00000 -0.00044 -0.00044 2.16558 D54 1.11868 -0.00004 0.00000 -0.00010 -0.00010 1.11858 D55 -0.99357 0.00009 0.00000 0.00023 0.00023 -0.99334 D56 -3.07451 0.00003 0.00000 0.00008 0.00008 -3.07443 D57 -1.09883 -0.00019 0.00000 -0.00048 -0.00048 -1.09931 D58 3.07211 -0.00006 0.00000 -0.00015 -0.00015 3.07195 D59 0.99116 -0.00012 0.00000 -0.00030 -0.00030 0.99087 D60 -3.13355 0.00009 0.00000 0.00024 0.00024 -3.13332 D61 1.03738 0.00022 0.00000 0.00057 0.00057 1.03795 D62 -1.04356 0.00016 0.00000 0.00042 0.00042 -1.04314 D63 1.93299 -0.00006 0.00000 -0.00016 -0.00016 1.93283 D64 -1.25457 -0.00006 0.00000 -0.00016 -0.00016 -1.25473 D65 -2.15175 0.00011 0.00000 0.00028 0.00028 -2.15146 D66 0.94388 0.00011 0.00000 0.00028 0.00028 0.94416 D67 -0.10224 -0.00011 0.00000 -0.00029 -0.00029 -0.10254 D68 2.99338 -0.00011 0.00000 -0.00029 -0.00029 2.99308 D69 0.00774 -0.00003 0.00000 -0.00007 -0.00007 0.00767 D70 -3.13217 -0.00007 0.00000 -0.00019 -0.00019 -3.13235 D71 3.13709 0.00003 0.00000 0.00007 0.00007 3.13715 D72 -0.00282 -0.00002 0.00000 -0.00005 -0.00005 -0.00287 D73 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D74 0.00354 -0.00005 0.00000 -0.00012 -0.00012 0.00343 D75 0.00501 -0.00005 0.00000 -0.00013 -0.00013 0.00488 D76 -3.12615 -0.00010 0.00000 -0.00025 -0.00025 -3.12640 D77 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D78 0.00327 -0.00002 0.00000 -0.00004 -0.00004 0.00323 D79 0.00019 0.00005 0.00000 0.00012 0.00012 0.00031 D80 -3.13996 0.00003 0.00000 0.00007 0.00007 -3.13989 D81 -0.00453 0.00009 0.00000 0.00023 0.00023 -0.00430 D82 -3.13904 -0.00004 0.00000 -0.00010 -0.00010 -3.13914 D83 3.12652 0.00013 0.00000 0.00035 0.00035 3.12687 D84 -0.00799 0.00001 0.00000 0.00002 0.00002 -0.00797 D85 -0.00402 0.00019 0.00000 0.00049 0.00049 -0.00353 D86 -3.13818 -0.00007 0.00000 -0.00017 -0.00017 -3.13836 D87 3.13831 0.00019 0.00000 0.00049 0.00049 3.13880 D88 0.00415 -0.00007 0.00000 -0.00017 -0.00017 0.00398 D89 -3.09968 -0.00006 0.00000 -0.00017 -0.00017 -3.09984 D90 0.03814 0.00004 0.00000 0.00009 0.00009 0.03824 D91 0.04114 -0.00007 0.00000 -0.00017 -0.00017 0.04097 D92 -3.10423 0.00003 0.00000 0.00009 0.00009 -3.10414 D93 3.13929 0.00007 0.00000 0.00019 0.00019 3.13948 D94 0.00046 -0.00000 0.00000 -0.00001 -0.00001 0.00044 D95 -0.00376 0.00009 0.00000 0.00024 0.00024 -0.00352 D96 3.14059 0.00001 0.00000 0.00004 0.00004 3.14063 D97 -3.13716 -0.00014 0.00000 -0.00036 -0.00036 -3.13752 D98 0.00164 -0.00006 0.00000 -0.00016 -0.00016 0.00149 D99 -0.00258 -0.00001 0.00000 -0.00004 -0.00004 -0.00261 D100 3.13623 0.00007 0.00000 0.00017 0.00017 3.13639 D101 3.14116 0.00004 0.00000 0.00011 0.00011 3.14127 D102 0.00395 0.00001 0.00000 0.00001 0.00001 0.00396 D103 0.00328 -0.00006 0.00000 -0.00015 -0.00015 0.00314 D104 -3.13392 -0.00009 0.00000 -0.00024 -0.00024 -3.13417 D105 -3.14129 -0.00003 0.00000 -0.00007 -0.00007 -3.14135 D106 0.00427 -0.00012 0.00000 -0.00030 -0.00030 0.00397 D107 -0.00335 0.00007 0.00000 0.00019 0.00019 -0.00316 D108 -3.14098 -0.00002 0.00000 -0.00005 -0.00005 -3.14103 D109 -0.00150 0.00002 0.00000 0.00005 0.00005 -0.00145 D110 -3.14019 -0.00002 0.00000 -0.00005 -0.00005 -3.14023 D111 3.13579 0.00006 0.00000 0.00015 0.00015 3.13594 D112 -0.00290 0.00002 0.00000 0.00005 0.00005 -0.00285 D113 0.00163 -0.00005 0.00000 -0.00013 -0.00013 0.00150 D114 -3.13936 -0.00005 0.00000 -0.00012 -0.00012 -3.13948 D115 3.13924 0.00004 0.00000 0.00011 0.00011 3.13934 D116 -0.00175 0.00004 0.00000 0.00011 0.00011 -0.00164 D117 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00029 D118 3.14150 -0.00002 0.00000 -0.00005 -0.00005 3.14145 D119 3.13840 0.00004 0.00000 0.00010 0.00010 3.13850 D120 -0.00299 0.00002 0.00000 0.00005 0.00005 -0.00295 D121 0.00023 0.00001 0.00000 0.00003 0.00003 0.00026 D122 -3.14157 0.00003 0.00000 0.00009 0.00009 -3.14148 D123 3.14122 0.00001 0.00000 0.00002 0.00002 3.14124 D124 -0.00058 0.00003 0.00000 0.00008 0.00008 -0.00049 Item Value Threshold Converged? Maximum Force 0.019294 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.044500 0.001800 NO RMS Displacement 0.003175 0.001200 NO Predicted change in Energy=-7.598417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748804 -1.717856 2.550691 2 9 0 -3.591184 -1.143160 1.743867 3 9 0 -7.056761 -1.222797 -1.417944 4 8 0 -0.922628 0.299881 -1.308200 5 7 0 -2.150429 2.078296 0.709514 6 7 0 1.555921 -1.008665 0.217815 7 7 0 -1.852011 2.793409 -0.409395 8 7 0 -3.390589 3.883253 0.825509 9 7 0 8.691398 0.915682 -1.612092 10 6 0 -1.591538 -0.202403 -0.163037 11 6 0 -0.892737 -1.554870 0.234328 12 6 0 -1.461394 0.822956 0.996653 13 6 0 -3.077327 -0.474042 -0.486685 14 6 0 -0.815177 -2.524957 -0.958166 15 6 0 0.478740 -1.370277 0.844014 16 6 0 -3.997939 -0.928437 0.458717 17 6 0 -3.574285 -0.284943 -1.780896 18 6 0 2.664135 -0.969712 1.044588 19 6 0 -5.330480 -1.186803 0.182594 20 6 0 -4.905477 -0.527089 -2.112247 21 6 0 -3.064951 2.749793 1.432298 22 6 0 2.412829 -1.326971 2.346095 23 6 0 -5.756693 -0.975528 -1.117731 24 6 0 3.967503 -0.566685 0.486442 25 6 0 -2.625914 3.861382 -0.296687 26 6 0 5.133432 -0.558386 1.271818 27 6 0 4.065572 -0.182853 -0.861331 28 6 0 6.353067 -0.177930 0.735930 29 6 0 5.281132 0.200042 -1.408925 30 6 0 6.436316 0.205563 -0.612841 31 6 0 7.690558 0.598586 -1.169755 32 1 0 -1.523037 -2.006232 1.002087 33 1 0 -0.405437 1.044969 1.153754 34 1 0 -1.881017 0.429430 1.919500 35 1 0 -0.186451 -2.116956 -1.748435 36 1 0 -1.809648 -2.720970 -1.362620 37 1 0 -0.388186 -3.475348 -0.631170 38 1 0 -1.093832 1.257935 -1.363520 39 1 0 -2.890651 0.052716 -2.547491 40 1 0 -6.002549 -1.536736 0.954626 41 1 0 -5.271910 -0.377401 -3.119517 42 1 0 -3.459010 2.383975 2.367716 43 1 0 3.091825 -1.377332 3.181979 44 1 0 -2.633999 4.640885 -1.043111 45 1 0 5.095838 -0.854787 2.312338 46 1 0 3.175197 -0.184845 -1.475067 47 1 0 7.242122 -0.178163 1.353849 48 1 0 5.340452 0.495195 -2.449085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451600 0.000000 3 F 8.770519 4.691867 0.000000 4 O 4.664332 4.303333 6.321248 0.000000 5 N 5.119205 3.677423 6.284536 2.956590 0.000000 6 N 2.568404 5.370253 8.769256 3.191272 4.848518 7 N 5.989813 4.812258 6.651053 2.808787 1.361027 8 N 7.175183 5.113555 6.674253 4.846040 2.193017 9 N 9.346073 12.898183 15.893876 9.638519 11.148396 10 C 3.890774 2.918885 5.699531 1.418142 2.505053 11 C 2.843723 3.119267 6.390263 2.412548 3.873950 12 C 3.708873 2.993317 6.428337 2.424092 1.460513 13 C 5.041032 2.384770 4.154970 2.432401 2.967232 14 C 3.925497 4.112975 6.392526 2.848470 5.074839 15 C 1.762525 4.174399 7.869053 3.063541 4.338580 16 C 5.247009 1.364978 3.600680 3.753438 3.537886 17 C 6.285299 3.627778 3.624769 2.756219 3.716773 18 C 2.548835 6.296673 10.031148 4.473516 5.708122 19 C 6.545808 2.337655 2.354371 4.884860 4.588164 20 C 7.425080 4.120258 2.365183 4.146499 4.726590 21 C 5.979583 3.940695 6.311886 4.254638 1.345242 22 C 1.721520 6.036940 10.190780 5.208243 5.924320 23 C 7.505322 3.592530 1.356999 5.003112 5.066538 24 C 3.993287 7.684217 11.206764 5.280630 6.668941 25 C 7.115067 5.490086 6.836557 4.075369 2.101885 26 C 4.712202 8.756924 12.501082 6.638447 7.766782 27 C 4.999908 8.144640 11.184703 5.031388 6.798457 28 C 6.088718 10.041700 13.621836 7.572483 8.797766 29 C 6.316557 9.511166 12.419668 6.205381 7.952592 30 C 6.786404 10.388642 13.592334 7.392326 8.887516 31 C 8.209481 11.781366 14.861442 8.619476 10.127498 32 H 2.764524 2.360586 6.090356 3.319048 4.142776 33 H 3.304075 3.909620 7.483082 2.623712 2.076081 34 H 3.453287 2.329927 6.376262 3.369472 2.062865 35 H 4.417745 4.973597 6.936131 2.564540 5.243936 36 H 4.781832 3.913262 5.457085 3.148858 5.238590 37 H 3.808644 4.619426 7.082577 3.872512 5.978787 38 H 5.250875 4.653802 6.458600 0.974802 2.467156 39 H 6.509379 4.509614 4.501031 2.338813 3.906274 40 H 6.939813 2.567584 2.615150 5.856547 5.288419 41 H 8.378369 5.202281 2.606864 4.759814 5.516844 42 H 5.879132 3.584318 6.346956 4.928391 2.134352 43 H 2.450352 6.840001 11.143472 6.252246 6.748013 44 H 8.049370 6.491427 7.354189 4.673690 3.142037 45 H 4.438289 8.710377 12.717551 7.117829 7.980001 46 H 4.944111 7.554060 10.284628 4.129767 6.185183 47 H 6.779843 10.883192 14.602471 8.601057 9.681260 48 H 7.139929 10.001959 12.558091 6.369140 8.282286 6 7 8 9 10 6 N 0.000000 7 N 5.144236 0.000000 8 N 6.983417 2.253879 0.000000 9 N 7.613587 10.776633 12.677649 0.000000 10 C 3.271331 3.017188 4.572351 10.444551 0.000000 11 C 2.508892 4.499124 6.013480 10.068195 1.573337 12 C 3.614639 2.451986 3.621671 10.483002 1.553441 13 C 4.716898 3.490503 4.561361 11.903813 1.544702 14 C 3.050276 5.446209 7.132980 10.131169 2.574728 15 C 1.297384 4.933530 6.524694 8.871629 2.581499 16 C 5.559661 4.383008 4.863720 12.988775 2.589299 17 C 5.553164 3.784639 4.919446 12.325460 2.560383 18 C 1.383188 6.055635 7.762664 6.851318 4.489752 19 C 6.888795 5.319050 5.466442 14.291760 3.881777 20 C 6.885548 4.821729 5.511481 13.682351 3.858371 21 C 6.078933 2.205665 1.326260 12.281857 3.664901 22 C 2.316287 6.539046 7.945960 7.753526 4.857505 23 C 7.433647 5.472949 5.743029 14.579726 4.342543 24 C 2.466421 6.779344 8.605721 5.377402 5.608695 25 C 6.439706 1.323705 1.358135 11.768134 4.195490 26 C 3.756628 7.928267 9.622177 4.811334 6.885547 27 C 2.853921 6.639290 8.658694 4.813387 5.700078 28 C 4.896036 8.801359 10.556518 3.489554 7.995342 29 C 4.240808 7.655478 9.682845 3.490463 6.996270 30 C 5.097313 8.685316 10.590672 2.566742 8.050789 31 C 6.491716 9.821203 11.728681 1.139251 9.370826 32 H 3.330196 5.013688 6.181017 10.941032 2.148490 33 H 2.990037 2.755549 4.132158 9.508892 2.167190 34 H 4.095899 3.318583 3.924859 11.157264 2.195444 35 H 2.851370 5.355260 7.272840 9.382520 2.855393 36 H 4.093509 5.596321 7.134637 11.115729 2.798169 37 H 3.253437 6.441217 8.079935 10.133222 3.518434 38 H 3.828745 1.960324 4.118159 9.794369 1.954854 39 H 5.342795 3.627895 5.128360 11.651761 2.727343 40 H 7.612636 6.151233 6.017914 15.116695 4.742007 41 H 7.625979 5.393932 6.103751 14.103842 4.724037 42 H 6.425077 3.234567 2.151956 12.869622 4.072040 43 H 3.358747 7.398281 8.674583 7.719861 5.873967 44 H 7.145822 2.103870 2.153643 11.935890 5.031768 45 H 4.116032 8.306008 9.832555 5.609257 7.160593 46 H 2.483261 5.939569 8.059257 5.626580 4.944037 47 H 5.857746 9.728440 11.394244 3.477600 8.962985 48 H 4.867918 7.821359 9.921340 3.479397 7.332472 11 12 13 14 15 11 C 0.000000 12 C 2.560970 0.000000 13 C 2.541748 2.548281 0.000000 14 C 1.539197 3.930322 3.089639 0.000000 15 C 1.512198 2.932182 3.901232 2.501072 0.000000 16 C 3.175696 3.129027 1.395630 3.832284 4.514901 17 C 3.586717 3.661492 1.399181 3.647906 4.949254 18 C 3.694627 4.498438 5.962791 4.305279 2.230837 19 C 4.453281 4.435274 2.456148 4.845611 5.849631 20 C 4.760759 4.832141 2.446916 4.696161 6.200019 21 C 4.968276 2.544382 3.751768 6.212792 5.466150 22 C 3.929156 4.631715 6.236501 4.772142 2.449250 23 C 5.081512 5.114172 2.797983 5.181194 6.548656 24 C 4.966085 5.627107 7.112326 5.366167 3.597927 25 C 5.711538 3.501552 4.363001 6.670955 6.189534 26 C 6.195488 6.743556 8.397381 6.650277 4.744295 27 C 5.260012 5.917018 7.158642 5.414475 4.145303 28 C 7.392513 7.882610 9.513927 7.730603 5.995088 29 C 6.625456 7.185853 8.436158 6.692817 5.532143 30 C 7.584975 8.083654 9.538721 7.756233 6.332330 31 C 8.960011 9.407545 10.842715 9.063599 7.742222 32 H 1.091082 2.829865 2.641944 2.147727 2.106309 33 H 2.800352 1.090420 3.483882 4.168029 2.590583 34 H 2.784591 1.087471 2.834987 4.259739 3.156591 35 H 2.178562 4.219487 3.556451 1.089168 2.778633 36 H 2.179623 4.271634 2.724510 1.091318 3.454030 37 H 2.166078 4.719851 4.032393 1.092012 2.712757 38 H 3.241208 2.427905 2.775398 3.814739 3.775405 39 H 3.783452 3.898333 2.135238 3.671232 4.987987 40 H 5.160362 5.117812 3.429813 5.616420 6.484370 41 H 5.640200 5.736178 3.428897 5.398694 7.054456 42 H 5.162519 2.882198 4.057284 6.492223 5.649952 43 H 4.959526 5.508967 7.234187 5.807108 3.506329 44 H 6.561343 4.484665 5.164168 7.393553 7.027407 45 H 6.377404 6.895154 8.647550 6.958863 4.872299 46 H 4.620292 5.350050 6.336765 4.654718 3.748902 47 H 8.326139 8.768183 10.486475 8.704765 6.886538 48 H 7.089156 7.631884 8.697669 7.016833 6.161228 16 17 18 19 20 16 C 0.000000 17 C 2.368424 0.000000 18 C 6.687912 6.882597 0.000000 19 C 1.385159 2.784397 8.043882 0.000000 20 C 2.755823 1.393019 8.213437 2.425314 0.000000 21 C 3.917614 4.449006 6.841598 4.710751 5.166168 22 C 6.694697 7.345979 1.372848 8.041096 8.606639 23 C 2.362334 2.383192 8.694021 1.384608 1.383738 24 C 7.973700 7.880276 1.474016 9.323591 9.245784 25 C 5.039390 4.504919 7.288559 5.747049 5.267955 26 C 9.174965 9.231368 2.513612 10.539201 10.593987 27 C 8.204792 7.695676 2.493130 9.507023 9.064381 28 C 10.381879 10.241981 3.785552 11.740071 11.618469 29 C 9.532193 8.876485 3.773158 10.819547 10.236717 30 C 10.550254 10.090445 4.284588 11.875559 11.463911 31 C 11.899776 11.315954 5.712075 13.212264 12.681306 32 H 2.753549 3.862053 4.313767 3.979907 4.829891 33 H 4.157340 4.519119 3.673299 5.493634 5.778278 34 H 2.908445 4.131636 4.835439 4.186628 5.130037 35 H 4.561966 3.851590 4.152467 5.572710 4.992919 36 H 3.364380 3.036960 5.373666 4.139760 3.867714 37 H 4.550266 4.653147 4.289876 5.506897 5.593901 38 H 4.066276 2.950816 4.988357 5.129951 4.274989 39 H 3.350527 1.081220 6.693582 3.865558 2.141292 40 H 2.152770 3.866075 8.685679 1.081741 3.410083 41 H 3.838020 2.163882 8.981726 3.400367 1.082253 42 H 3.860932 4.934308 7.105687 4.585588 5.535037 43 H 7.608049 8.382151 2.217547 8.942474 9.628529 44 H 5.927324 5.068752 7.994217 6.537226 5.745487 45 H 9.281062 9.604703 2.744737 10.646791 10.941236 46 H 7.466346 6.757149 2.688096 8.723435 8.112978 47 H 11.300582 11.262002 4.656196 12.667262 12.637236 48 H 9.883703 8.973719 4.638359 11.118618 10.302310 21 22 23 24 25 21 C 0.000000 22 C 6.889202 0.000000 23 C 5.256057 8.880467 0.000000 24 C 7.832565 2.540345 9.864102 0.000000 25 C 2.101850 7.700145 5.819931 7.980865 0.000000 26 C 8.842131 3.024313 11.157005 1.405800 9.066532 27 C 8.043973 3.785254 9.857533 1.404791 7.839045 28 C 9.887141 4.408900 12.276746 2.429875 9.899718 29 C 9.177738 4.965794 11.104069 2.430208 8.784296 30 C 10.046381 5.224214 12.260480 2.810664 9.776961 31 C 11.272948 6.627473 13.539170 4.238159 10.855306 32 H 5.018203 4.214118 4.845599 5.699492 6.109996 33 H 3.171281 3.871744 6.154510 4.708008 3.868653 34 H 2.650123 4.658759 5.120503 6.103366 4.152668 35 H 6.487532 4.913808 5.720860 4.965214 6.618087 36 H 6.270295 5.790260 4.322696 6.437037 6.717876 37 H 7.083456 4.617934 5.941945 5.355501 7.677689 38 H 3.731963 5.721858 5.176006 5.689351 3.203645 39 H 4.810751 7.346947 3.363881 7.524804 4.431945 40 H 5.218427 8.532220 2.161032 10.028067 6.489001 41 H 5.947187 9.477859 2.144742 9.919955 5.739072 42 H 1.078940 6.946228 5.358540 8.209670 3.158452 43 H 7.615801 1.078088 9.846076 2.947860 8.499281 44 H 3.144774 8.518949 6.426577 8.546236 1.079278 45 H 8.964705 2.724451 11.382328 2.165650 9.416725 46 H 7.483603 4.060411 8.973936 2.149667 7.170315 47 H 10.715169 5.062251 13.255705 3.409762 10.789825 48 H 9.528859 5.906354 11.273073 3.410264 8.912184 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385436 2.789964 0.000000 29 C 2.789877 1.387103 2.427408 0.000000 30 C 2.415174 2.415169 1.404700 1.402936 0.000000 31 C 3.720048 3.721062 2.454281 2.453849 1.427495 32 H 6.817447 6.166813 8.089903 7.548334 8.417323 33 H 5.767474 5.055495 6.880947 6.294307 7.115831 34 H 7.113210 6.593165 8.340854 7.901102 8.697177 35 H 6.312861 4.754725 7.259282 5.947959 7.109481 36 H 7.734558 6.419621 8.803458 7.669004 8.781952 37 H 6.528268 5.543415 7.628002 6.801071 7.753920 38 H 7.001632 5.380290 7.869289 6.462304 7.640297 39 H 8.907664 7.161541 9.812256 8.252035 9.526728 40 H 11.183374 10.319775 12.432032 11.658655 12.657722 41 H 11.295473 9.608632 12.249258 10.706365 11.987736 42 H 9.148144 8.581065 10.271462 9.768452 10.561566 43 H 2.913339 4.327045 4.249402 5.325183 5.300174 44 H 9.629345 8.257466 10.351488 9.083182 10.105831 45 H 1.082566 3.403692 2.126928 3.872312 3.387905 46 H 3.394052 1.081408 3.871357 2.141839 3.395696 47 H 2.144266 3.872663 1.082702 3.409024 2.159732 48 H 3.872726 2.146167 3.409223 1.082851 2.157914 31 32 33 34 35 31 C 0.000000 32 H 9.817959 0.000000 33 H 8.434636 3.252978 0.000000 34 H 10.059183 2.627213 1.772736 0.000000 35 H 8.352025 3.060081 4.297491 4.775917 0.000000 36 H 10.065315 2.486933 4.741967 4.549992 1.774389 37 H 9.063836 2.472593 4.859992 4.897116 1.770369 38 H 8.811232 4.054023 2.618380 3.476248 3.515877 39 H 10.684481 4.325407 4.567283 4.595137 3.557902 40 H 14.020477 4.504299 6.167051 4.667314 6.439735 41 H 13.144569 5.804719 6.630727 6.127057 5.546874 42 H 11.832759 4.988673 3.548372 2.551707 6.921757 43 H 6.632510 5.142411 4.712969 5.439430 5.966835 44 H 11.088404 7.042815 4.766898 5.203884 7.221938 45 H 4.579284 6.844858 5.934258 7.104930 6.781263 46 H 4.592980 5.614904 4.609131 6.120925 3.886961 47 H 2.678248 8.960669 7.747339 9.160830 8.280506 48 H 2.677755 8.079308 6.804259 8.440289 6.153122 36 37 38 39 40 36 H 0.000000 37 H 1.767670 0.000000 38 H 4.042781 4.841305 0.000000 39 H 3.204033 4.730946 2.466353 0.000000 40 H 4.934821 6.147685 6.105693 4.947230 0.000000 41 H 4.535004 6.296022 4.818109 2.486485 4.298433 42 H 6.534238 7.263260 4.558964 5.469649 4.882458 43 H 6.817857 5.572455 6.717583 8.406062 9.364515 44 H 7.414752 8.431287 3.730835 4.835320 7.314444 45 H 8.041996 6.753229 7.502503 9.392844 11.201903 46 H 5.594038 4.923136 4.507624 6.164499 9.589684 47 H 9.786706 8.545954 8.884516 10.860334 13.320151 48 H 7.915053 7.203286 6.569646 8.243576 12.015726 41 42 43 44 45 41 H 0.000000 42 H 6.404805 0.000000 43 H 10.519542 7.597624 0.000000 44 H 6.037652 4.172293 9.319623 0.000000 45 H 11.714228 9.147572 2.246196 10.060409 0.000000 46 H 8.607840 8.085698 4.808020 7.564457 4.299084 47 H 13.291038 11.050191 4.690953 11.247507 2.446029 48 H 10.669261 10.207820 6.345988 9.096998 4.955143 46 47 48 46 H 0.000000 47 H 4.954058 0.000000 48 H 2.469716 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2678305 0.0616732 0.0587702 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 3072.2468399454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000407 -0.000202 0.000222 Rot= 1.000000 -0.000009 0.000009 0.000014 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2471 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2236 2213. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82404238 A.U. after 12 cycles NFock= 12 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 -0.000010941 -0.000268460 -0.000081416 2 9 0.000008306 0.000006285 -0.000010680 3 9 -0.000032480 0.000123081 0.000029190 4 8 0.000474240 0.000114490 0.000241888 5 7 0.000961201 0.000636042 0.000576190 6 7 0.000031324 -0.000086305 0.000004055 7 7 0.000005499 0.000023502 0.000017056 8 7 -0.000117932 -0.000072454 -0.000073076 9 7 0.037808332 0.011834964 -0.016773758 10 6 -0.000792094 -0.000455990 0.000742371 11 6 -0.000043859 0.000791816 -0.000823535 12 6 -0.000207555 -0.000081071 -0.000506139 13 6 0.000074449 0.000001904 -0.000233916 14 6 0.000106475 -0.000350909 0.000287141 15 6 -0.000100337 -0.000162058 0.000285036 16 6 0.000007128 -0.000031045 0.000020121 17 6 -0.000012733 0.000083986 0.000024713 18 6 -0.000039943 0.000022157 0.000079392 19 6 -0.000029012 0.000141643 0.000046038 20 6 0.000060237 -0.000274880 -0.000059500 21 6 -0.000625869 -0.000441874 -0.000392804 22 6 -0.000084707 0.000471518 0.000068695 23 6 0.000024366 -0.000072459 -0.000022128 24 6 0.000240931 -0.000418466 -0.000194001 25 6 0.000021617 0.000017746 0.000025195 26 6 -0.000248301 -0.000024887 0.000012363 27 6 -0.000231981 0.000302270 0.000268837 28 6 0.000075960 0.000083787 -0.000596562 29 6 0.000523910 -0.000013392 0.000307439 30 6 -0.001117201 -0.000468448 0.000452008 31 6 -0.036895185 -0.011400347 0.016412420 32 1 0.000291488 -0.000251800 0.000111667 33 1 0.000040397 -0.000140355 -0.000109121 34 1 0.000148500 0.000148169 0.000139528 35 1 -0.000086955 0.000039157 -0.000056710 36 1 0.000012202 0.000128940 -0.000112011 37 1 -0.000036984 0.000001043 0.000020606 38 1 -0.000334680 -0.000077483 -0.000232486 39 1 -0.000037989 0.000140639 0.000029553 40 1 0.000005431 -0.000051933 -0.000018824 41 1 -0.000010430 0.000041807 0.000009962 42 1 0.000137927 0.000090455 0.000096493 43 1 0.000025512 -0.000092083 -0.000033311 44 1 0.000021269 0.000013219 0.000016837 45 1 -0.000040242 0.000073104 0.000034055 46 1 0.000003950 -0.000114988 -0.000018046 47 1 0.000017700 0.000031263 0.000017997 48 1 0.000009060 -0.000011302 -0.000028822 ------------------------------------------------------------------- Cartesian Forces: Max 0.037808332 RMS 0.005014982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043021228 RMS 0.002670454 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 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)= 0.00316311 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33069 -0.00004 0.00000 -0.00004 -0.00004 3.33064 R2 3.25320 0.00006 0.00000 0.00007 0.00007 3.25327 R3 2.57944 -0.00001 0.00000 -0.00001 -0.00001 2.57943 R4 2.56436 0.00000 0.00000 0.00000 0.00000 2.56436 R5 2.67990 0.00007 0.00000 0.00008 0.00008 2.67998 R6 1.84211 -0.00000 0.00000 -0.00001 -0.00001 1.84210 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.75997 -0.00001 0.00000 -0.00001 -0.00001 2.75996 R9 2.54214 0.00000 0.00000 0.00000 0.00000 2.54214 R10 2.45170 0.00005 0.00000 0.00005 0.00005 2.45175 R11 2.61385 0.00002 0.00000 0.00002 0.00002 2.61387 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56650 -0.00000 0.00000 -0.00000 -0.00000 2.56650 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97318 -0.00008 0.00000 -0.00010 -0.00010 2.97308 R17 2.93558 -0.00001 0.00000 -0.00001 -0.00001 2.93557 R18 2.91906 -0.00004 0.00000 -0.00004 -0.00004 2.91902 R19 2.90866 0.00000 0.00000 0.00000 0.00000 2.90866 R20 2.85764 0.00003 0.00000 0.00004 0.00004 2.85768 R21 2.06185 0.00002 0.00000 0.00002 0.00002 2.06186 R22 2.06060 -0.00001 0.00000 -0.00001 -0.00001 2.06059 R23 2.05502 0.00001 0.00000 0.00001 0.00001 2.05503 R24 2.63736 0.00000 0.00000 0.00001 0.00001 2.63736 R25 2.64407 -0.00001 0.00000 -0.00001 -0.00001 2.64406 R26 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R27 2.06229 0.00001 0.00000 0.00001 0.00001 2.06230 R28 2.06360 -0.00001 0.00000 -0.00001 -0.00001 2.06359 R29 2.61757 -0.00000 0.00000 -0.00000 -0.00000 2.61757 R30 2.63242 0.00000 0.00000 0.00000 0.00000 2.63243 R31 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R32 2.59431 -0.00002 0.00000 -0.00003 -0.00003 2.59428 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61489 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65658 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61809 0.00023 0.00000 0.00027 0.00027 2.61836 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62125 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65450 -0.00041 0.00000 -0.00047 -0.00047 2.65403 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65117 -0.00041 0.00000 -0.00048 -0.00048 2.65068 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55905 -0.00000 0.00000 -0.00001 -0.00001 1.55904 A2 1.88713 0.00001 0.00000 0.00001 0.00001 1.88714 A3 2.10574 0.00004 0.00000 0.00005 0.00005 2.10579 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A5 2.27068 -0.00003 0.00000 -0.00003 -0.00003 2.27066 A6 1.96553 0.00004 0.00000 0.00004 0.00004 1.96557 A7 1.79848 0.00000 0.00000 0.00000 0.00000 1.79848 A8 1.79880 -0.00000 0.00000 -0.00000 -0.00000 1.79880 A9 1.87435 -0.00010 0.00000 -0.00012 -0.00012 1.87423 A10 1.90660 -0.00010 0.00000 -0.00011 -0.00011 1.90649 A11 1.92494 -0.00003 0.00000 -0.00004 -0.00004 1.92490 A12 1.91946 0.00006 0.00000 0.00007 0.00007 1.91953 A13 1.90600 0.00009 0.00000 0.00010 0.00010 1.90610 A14 1.93165 0.00007 0.00000 0.00009 0.00009 1.93173 A15 1.94818 0.00008 0.00000 0.00009 0.00009 1.94826 A16 1.98200 0.00005 0.00000 0.00006 0.00006 1.98206 A17 1.85121 0.00010 0.00000 0.00011 0.00011 1.85132 A18 1.92154 0.00002 0.00000 0.00002 0.00002 1.92156 A19 1.88973 -0.00009 0.00000 -0.00011 -0.00011 1.88962 A20 1.86578 -0.00017 0.00000 -0.00019 -0.00019 1.86558 A21 1.96172 0.00002 0.00000 0.00002 0.00002 1.96173 A22 1.88619 0.00004 0.00000 0.00005 0.00005 1.88624 A23 1.87112 -0.00003 0.00000 -0.00003 -0.00003 1.87109 A24 1.89977 -0.00002 0.00000 -0.00002 -0.00002 1.89975 A25 1.94157 0.00002 0.00000 0.00003 0.00003 1.94160 A26 1.90190 -0.00004 0.00000 -0.00005 -0.00005 1.90185 A27 2.15293 -0.00005 0.00000 -0.00006 -0.00006 2.15286 A28 2.10792 0.00004 0.00000 0.00005 0.00005 2.10797 A29 2.02227 0.00001 0.00000 0.00001 0.00001 2.02229 A30 1.93385 0.00001 0.00000 0.00001 0.00001 1.93386 A31 1.93308 -0.00002 0.00000 -0.00002 -0.00002 1.93306 A32 1.91370 0.00001 0.00000 0.00001 0.00001 1.91371 A33 1.90118 -0.00008 0.00000 -0.00010 -0.00010 1.90108 A34 1.89396 0.00004 0.00000 0.00005 0.00005 1.89401 A35 1.88701 0.00004 0.00000 0.00005 0.00005 1.88706 A36 1.97699 -0.00001 0.00000 -0.00002 -0.00002 1.97697 A37 2.10052 -0.00001 0.00000 -0.00002 -0.00002 2.10051 A38 2.20487 0.00003 0.00000 0.00003 0.00003 2.20491 A39 2.08568 -0.00002 0.00000 -0.00002 -0.00002 2.08566 A40 2.03199 0.00002 0.00000 0.00002 0.00002 2.03201 A41 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A42 2.13642 -0.00001 0.00000 -0.00001 -0.00001 2.13640 A43 2.06400 0.00001 0.00000 0.00001 0.00001 2.06402 A44 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A45 1.99619 -0.00005 0.00000 -0.00005 -0.00005 1.99613 A46 2.08267 0.00003 0.00000 0.00003 0.00003 2.08270 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04303 -0.00001 0.00000 -0.00001 -0.00001 2.04302 A49 2.11268 0.00001 0.00000 0.00002 0.00002 2.11270 A50 2.12747 -0.00001 0.00000 -0.00001 -0.00001 2.12746 A51 2.06375 0.00000 0.00000 0.00001 0.00001 2.06376 A52 2.11870 -0.00000 0.00000 -0.00000 -0.00000 2.11870 A53 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A54 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A55 2.14702 0.00000 0.00000 0.00000 0.00000 2.14703 A56 2.21024 -0.00001 0.00000 -0.00001 -0.00001 2.21023 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92701 A58 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A59 2.25482 -0.00002 0.00000 -0.00003 -0.00003 2.25479 A60 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A61 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A62 2.13537 0.00001 0.00000 0.00001 0.00001 2.13538 A63 2.12166 0.00005 0.00000 0.00006 0.00006 2.12172 A64 2.09407 0.00007 0.00000 0.00008 0.00008 2.09416 A65 2.06744 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99602 0.00000 0.00000 0.00000 0.00000 1.99602 A67 2.12728 -0.00000 0.00000 -0.00000 -0.00000 2.12728 A68 2.15988 0.00000 0.00000 0.00000 0.00000 2.15988 A69 2.11256 -0.00001 0.00000 -0.00002 -0.00002 2.11254 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06864 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11221 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A73 2.07890 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09271 0.00011 0.00000 0.00013 0.00013 2.09284 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09369 -0.00006 0.00000 -0.00007 -0.00007 2.09362 A78 2.09284 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09311 -0.00006 0.00000 -0.00007 -0.00007 2.09304 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09652 0.00005 0.00000 0.00006 0.00006 2.09658 A83 2.09806 0.00003 0.00000 0.00003 0.00003 2.09809 A84 3.14047 0.00007 0.00000 0.00008 0.00008 3.14055 A85 3.13741 0.00027 0.00000 0.00031 0.00031 3.13772 D1 0.00646 0.00016 0.00000 0.00018 0.00018 0.00664 D2 3.10773 0.00016 0.00000 0.00019 0.00019 3.10792 D3 -0.00143 -0.00018 0.00000 -0.00020 -0.00020 -0.00164 D4 3.13407 0.00003 0.00000 0.00004 0.00004 3.13411 D5 -2.76748 -0.00022 0.00000 -0.00026 -0.00026 -2.76774 D6 -0.68630 -0.00026 0.00000 -0.00030 -0.00030 -0.68659 D7 1.44044 -0.00025 0.00000 -0.00029 -0.00029 1.44015 D8 -3.10326 -0.00015 0.00000 -0.00018 -0.00018 -3.10343 D9 -0.01018 0.00006 0.00000 0.00007 0.00007 -0.01011 D10 -0.98038 -0.00008 0.00000 -0.00009 -0.00009 -0.98047 D11 1.11637 -0.00006 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0.00008 1.11371 D48 -3.10055 -0.00001 0.00000 -0.00001 -0.00001 -3.10056 D49 0.05372 -0.00006 0.00000 -0.00007 -0.00007 0.05365 D50 1.12677 0.00008 0.00000 0.00009 0.00009 1.12687 D51 -2.00214 0.00003 0.00000 0.00004 0.00004 -2.00210 D52 -0.98869 -0.00010 0.00000 -0.00012 -0.00012 -0.98881 D53 2.16558 -0.00015 0.00000 -0.00018 -0.00018 2.16540 D54 1.11858 -0.00003 0.00000 -0.00003 -0.00003 1.11855 D55 -0.99334 0.00008 0.00000 0.00010 0.00010 -0.99324 D56 -3.07443 0.00004 0.00000 0.00004 0.00004 -3.07439 D57 -1.09931 -0.00016 0.00000 -0.00019 -0.00019 -1.09950 D58 3.07195 -0.00005 0.00000 -0.00006 -0.00006 3.07189 D59 0.99087 -0.00010 0.00000 -0.00012 -0.00012 0.99075 D60 -3.13332 0.00008 0.00000 0.00009 0.00009 -3.13322 D61 1.03795 0.00019 0.00000 0.00022 0.00022 1.03817 D62 -1.04314 0.00014 0.00000 0.00017 0.00017 -1.04297 D63 1.93283 -0.00006 0.00000 -0.00007 -0.00007 1.93276 D64 -1.25473 -0.00006 0.00000 -0.00007 -0.00007 -1.25480 D65 -2.15146 0.00009 0.00000 0.00010 0.00010 -2.15136 D66 0.94416 0.00009 0.00000 0.00011 0.00011 0.94427 D67 -0.10254 -0.00010 0.00000 -0.00012 -0.00012 -0.10266 D68 2.99308 -0.00010 0.00000 -0.00012 -0.00012 2.99297 D69 0.00767 -0.00003 0.00000 -0.00003 -0.00003 0.00763 D70 -3.13235 -0.00007 0.00000 -0.00008 -0.00008 -3.13243 D71 3.13715 0.00002 0.00000 0.00003 0.00003 3.13718 D72 -0.00287 -0.00002 0.00000 -0.00002 -0.00002 -0.00289 D73 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D74 0.00343 -0.00004 0.00000 -0.00005 -0.00005 0.00338 D75 0.00488 -0.00005 0.00000 -0.00005 -0.00005 0.00483 D76 -3.12640 -0.00009 0.00000 -0.00010 -0.00010 -3.12650 D77 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D78 0.00323 -0.00002 0.00000 -0.00002 -0.00002 0.00321 D79 0.00031 0.00004 0.00000 0.00005 0.00005 0.00036 D80 -3.13989 0.00002 0.00000 0.00003 0.00003 -3.13986 D81 -0.00430 0.00008 0.00000 0.00010 0.00010 -0.00420 D82 -3.13914 -0.00004 0.00000 -0.00004 -0.00004 -3.13918 D83 3.12687 0.00013 0.00000 0.00015 0.00015 3.12701 D84 -0.00797 0.00001 0.00000 0.00001 0.00001 -0.00796 D85 -0.00353 0.00017 0.00000 0.00019 0.00019 -0.00334 D86 -3.13836 -0.00007 0.00000 -0.00008 -0.00008 -3.13843 D87 3.13880 0.00017 0.00000 0.00020 0.00020 3.13900 D88 0.00398 -0.00006 0.00000 -0.00007 -0.00007 0.00391 D89 -3.09984 -0.00006 0.00000 -0.00007 -0.00007 -3.09991 D90 0.03824 0.00004 0.00000 0.00004 0.00004 0.03828 D91 0.04097 -0.00006 0.00000 -0.00007 -0.00007 0.04090 D92 -3.10414 0.00003 0.00000 0.00004 0.00004 -3.10410 D93 3.13948 0.00007 0.00000 0.00008 0.00008 3.13956 D94 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D95 -0.00352 0.00009 0.00000 0.00010 0.00010 -0.00342 D96 3.14063 0.00001 0.00000 0.00002 0.00002 3.14065 D97 -3.13752 -0.00013 0.00000 -0.00015 -0.00015 -3.13767 D98 0.00149 -0.00006 0.00000 -0.00007 -0.00007 0.00142 D99 -0.00261 -0.00001 0.00000 -0.00001 -0.00001 -0.00263 D100 3.13639 0.00006 0.00000 0.00007 0.00007 3.13646 D101 3.14127 0.00004 0.00000 0.00004 0.00004 3.14131 D102 0.00396 0.00000 0.00000 0.00000 0.00000 0.00397 D103 0.00314 -0.00005 0.00000 -0.00006 -0.00006 0.00307 D104 -3.13417 -0.00009 0.00000 -0.00010 -0.00010 -3.13427 D105 -3.14135 -0.00002 0.00000 -0.00003 -0.00003 -3.14138 D106 0.00397 -0.00011 0.00000 -0.00013 -0.00013 0.00384 D107 -0.00316 0.00007 0.00000 0.00008 0.00008 -0.00309 D108 -3.14103 -0.00002 0.00000 -0.00002 -0.00002 -3.14105 D109 -0.00145 0.00002 0.00000 0.00002 0.00002 -0.00143 D110 -3.14023 -0.00002 0.00000 -0.00002 -0.00002 -3.14025 D111 3.13594 0.00005 0.00000 0.00006 0.00006 3.13600 D112 -0.00285 0.00002 0.00000 0.00002 0.00002 -0.00283 D113 0.00150 -0.00005 0.00000 -0.00005 -0.00005 0.00145 D114 -3.13948 -0.00004 0.00000 -0.00005 -0.00005 -3.13953 D115 3.13934 0.00004 0.00000 0.00005 0.00005 3.13939 D116 -0.00164 0.00004 0.00000 0.00005 0.00005 -0.00159 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D118 3.14145 -0.00002 0.00000 -0.00002 -0.00002 3.14143 D119 3.13850 0.00004 0.00000 0.00004 0.00004 3.13855 D120 -0.00295 0.00002 0.00000 0.00002 0.00002 -0.00292 D121 0.00026 0.00001 0.00000 0.00001 0.00001 0.00027 D122 -3.14148 0.00003 0.00000 0.00003 0.00003 -3.14144 D123 3.14124 0.00001 0.00000 0.00001 0.00001 3.14125 D124 -0.00049 0.00003 0.00000 0.00003 0.00003 -0.00046 Item Value Threshold Converged? Maximum Force 0.043021 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044870 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-2.372663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747994 -1.718287 2.550830 2 9 0 -3.591840 -1.143245 1.743896 3 9 0 -7.057478 -1.222232 -1.417879 4 8 0 -0.923150 0.299645 -1.308033 5 7 0 -2.150762 2.078217 0.709555 6 7 0 1.555379 -1.008974 0.218098 7 7 0 -1.852261 2.793325 -0.409334 8 7 0 -3.391129 3.883051 0.825316 9 7 0 8.715142 0.922567 -1.621772 10 6 0 -1.592165 -0.202615 -0.162866 11 6 0 -0.893371 -1.555062 0.234380 12 6 0 -1.461873 0.822812 0.996743 13 6 0 -3.077935 -0.474101 -0.486622 14 6 0 -0.815839 -2.525190 -0.958085 15 6 0 0.478093 -1.370580 0.844177 16 6 0 -3.998594 -0.928441 0.458764 17 6 0 -3.574865 -0.284868 -1.780820 18 6 0 2.663530 -0.969996 1.044975 19 6 0 -5.331173 -1.186613 0.182643 20 6 0 -4.906076 -0.526901 -2.112187 21 6 0 -3.065479 2.749629 1.432172 22 6 0 2.412028 -1.327165 2.346456 23 6 0 -5.757352 -0.975245 -1.117680 24 6 0 3.967050 -0.567036 0.486929 25 6 0 -2.626247 3.861251 -0.296740 26 6 0 5.132830 -0.558630 1.272348 27 6 0 4.065395 -0.183258 -0.860741 28 6 0 6.352617 -0.178152 0.736451 29 6 0 5.281215 0.199603 -1.408143 30 6 0 6.436109 0.205192 -0.612088 31 6 0 7.690992 0.598380 -1.169114 32 1 0 -1.523553 -2.006558 1.002169 33 1 0 -0.405880 1.044652 1.153824 34 1 0 -1.881515 0.429427 1.919646 35 1 0 -0.187172 -2.117199 -1.748410 36 1 0 -1.810323 -2.721141 -1.362547 37 1 0 -0.388865 -3.475576 -0.631072 38 1 0 -1.094482 1.257664 -1.363501 39 1 0 -2.891221 0.052847 -2.547381 40 1 0 -6.003296 -1.536486 0.954654 41 1 0 -5.272508 -0.377077 -3.119437 42 1 0 -3.459630 2.383808 2.367549 43 1 0 3.090938 -1.377556 3.182403 44 1 0 -2.634266 4.640753 -1.043166 45 1 0 5.095126 -0.854899 2.312911 46 1 0 3.175143 -0.185310 -1.474662 47 1 0 7.241604 -0.178300 1.354496 48 1 0 5.340715 0.494685 -2.448328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451514 0.000000 3 F 8.770525 4.691876 0.000000 4 O 4.664288 4.303267 6.321247 0.000000 5 N 5.119230 3.677551 6.284489 2.956520 0.000000 6 N 2.568391 5.370285 8.769448 3.191342 4.848480 7 N 5.989869 4.812392 6.651026 2.808798 1.361027 8 N 7.175285 5.113485 6.673677 4.845916 2.193020 9 N 9.373375 12.925058 15.919086 9.663495 11.173114 10 C 3.890725 2.918772 5.699502 1.418186 2.505063 11 C 2.843705 3.119290 6.390380 2.412438 3.873956 12 C 3.708892 2.993389 6.428328 2.424029 1.460509 13 C 5.041016 2.384756 4.154961 2.432386 2.967291 14 C 3.925448 4.112986 6.392743 2.848450 5.074878 15 C 1.762501 4.174391 7.869164 3.063517 4.338571 16 C 5.246969 1.364973 3.600677 3.753415 3.537990 17 C 6.285299 3.627771 3.624773 2.756225 3.716747 18 C 2.548885 6.296678 10.031314 4.473578 5.708022 19 C 6.545781 2.337663 2.354372 4.884848 4.588220 20 C 7.425067 4.120251 2.365181 4.146510 4.726586 21 C 5.979652 3.940647 6.311460 4.254494 1.345242 22 C 1.721556 6.036832 10.190818 5.208186 5.924113 23 C 7.505304 3.592531 1.357001 5.003108 5.066548 24 C 3.993418 7.684322 11.207042 5.280822 6.668924 25 C 7.115152 5.490132 6.836268 4.075327 2.101887 26 C 4.712336 8.756941 12.501252 6.638516 7.766621 27 C 5.000028 8.144873 11.185177 5.031783 6.798581 28 C 6.088989 10.041842 13.622111 7.572647 8.797692 29 C 6.316792 9.511557 12.420349 6.205979 7.952869 30 C 6.786639 10.388874 13.592782 7.392695 8.887593 31 C 8.210369 11.782241 14.862499 8.620440 10.128151 32 H 2.764304 2.360780 6.090659 3.319049 4.142994 33 H 3.304070 3.909658 7.483060 2.623613 2.076113 34 H 3.453315 2.330107 6.376335 3.369454 2.062843 35 H 4.417819 4.973585 6.936233 2.564514 5.243929 36 H 4.781759 3.913252 5.457328 3.148840 5.238639 37 H 3.808544 4.619447 7.082869 3.872470 5.978811 38 H 5.250998 4.653716 6.458340 0.974799 2.467103 39 H 6.509420 4.509608 4.501033 2.338846 3.906154 40 H 6.939793 2.567617 2.615142 5.856536 5.288493 41 H 8.378377 5.202275 2.606858 4.759838 5.516788 42 H 5.879190 3.584206 6.346456 4.928222 2.134354 43 H 2.450382 6.839864 11.143477 6.252193 6.747797 44 H 8.049464 6.491479 7.353898 4.673682 3.142038 45 H 4.438423 8.710356 12.717685 7.117854 7.979775 46 H 4.944255 7.554391 10.285183 4.130249 6.185437 47 H 6.780100 10.883303 14.602726 8.601203 9.681134 48 H 7.140162 10.002405 12.558854 6.369797 8.282634 6 7 8 9 10 6 N 0.000000 7 N 5.144236 0.000000 8 N 6.983450 2.253881 0.000000 9 N 7.640561 10.799989 12.700964 0.000000 10 C 3.271450 3.017292 4.572247 10.470674 0.000000 11 C 2.508955 4.499145 6.013408 10.094922 1.573286 12 C 3.614628 2.452015 3.621668 10.508958 1.553437 13 C 4.717025 3.490605 4.561146 11.929624 1.544680 14 C 3.050408 5.446273 7.132895 10.157121 2.574764 15 C 1.297412 4.933553 6.524712 8.898786 2.581520 16 C 5.559768 4.383136 4.863521 13.015143 2.589237 17 C 5.553324 3.784654 4.919071 12.350201 2.560399 18 C 1.383200 6.055573 7.762680 6.878615 4.489843 19 C 6.888934 5.319132 5.466104 14.317944 3.881727 20 C 6.885711 4.821762 5.511049 13.706897 3.858370 21 C 6.078932 2.205664 1.326261 12.306412 3.664771 22 C 2.316247 6.538882 7.945870 7.780576 4.857455 23 C 7.433806 5.472988 5.742585 14.605098 4.342512 24 C 2.466523 6.779358 8.605846 5.404620 5.608913 25 C 6.439732 1.323706 1.358134 11.790618 4.195504 26 C 3.756649 7.928124 9.622174 4.837647 6.885647 27 C 2.854099 6.639463 8.658949 4.839645 5.700472 28 C 4.896166 8.801280 10.556602 3.514871 7.995557 29 C 4.241129 7.655815 9.683268 3.515703 6.996846 30 C 5.097541 8.685426 10.590910 2.593855 8.051166 31 C 6.492587 9.821850 11.729459 1.165709 9.371826 32 H 3.330130 5.013907 6.181150 10.967941 2.148540 33 H 2.989900 2.755602 4.132329 9.534772 2.167169 34 H 4.095914 3.318587 3.924794 11.183647 2.195463 35 H 2.851631 5.355267 7.272717 9.407837 2.855449 36 H 4.093642 5.596401 7.134497 11.141330 2.798178 37 H 3.253505 6.441259 8.079855 10.159138 3.518440 38 H 3.828952 1.960336 4.118029 9.818744 1.954898 39 H 5.342995 3.627796 5.127910 11.675651 2.727402 40 H 7.612775 6.151326 6.017602 15.143227 4.741955 41 H 7.626170 5.393903 6.103225 14.127506 4.724053 42 H 6.425063 3.234566 2.151954 12.894766 4.071856 43 H 3.358705 7.398111 8.674505 7.746117 5.873905 44 H 7.145862 2.103870 2.153643 11.956955 5.031811 45 H 4.116040 8.305802 9.832478 5.634326 7.160643 46 H 2.483444 5.939864 8.059615 5.651603 4.944526 47 H 5.857865 9.728311 11.394280 3.498770 8.963172 48 H 4.868222 7.821774 9.921838 3.500434 7.333102 11 12 13 14 15 11 C 0.000000 12 C 2.560991 0.000000 13 C 2.541779 2.548335 0.000000 14 C 1.539198 3.930372 3.089712 0.000000 15 C 1.512217 2.932185 3.901287 2.501106 0.000000 16 C 3.175754 3.129099 1.395633 3.832361 4.514948 17 C 3.586758 3.661495 1.399178 3.648035 4.949328 18 C 3.694713 4.498381 5.962895 4.305448 2.230901 19 C 4.453372 4.435316 2.456148 4.845749 5.849705 20 C 4.760808 4.832153 2.446906 4.696291 6.200093 21 C 4.968211 2.544362 3.751581 6.212722 5.466147 22 C 3.929181 4.631548 6.236485 4.772251 2.449251 23 C 5.081591 5.114189 2.797973 5.181346 6.548736 24 C 4.966253 5.627148 7.112542 5.366420 3.598073 25 C 5.711514 3.501568 4.362953 6.670950 6.189561 26 C 6.195591 6.743474 8.397487 6.650478 4.744383 27 C 5.260275 5.917188 7.159031 5.414847 4.145505 28 C 7.392719 7.882635 9.514138 7.730899 5.995291 29 C 6.625877 7.186174 8.436734 6.693364 5.532486 30 C 7.585266 8.083805 9.539089 7.756639 6.332591 31 C 8.960937 9.408307 10.843699 9.064624 7.743129 32 H 1.091091 2.830048 2.642163 2.147657 2.106186 33 H 2.800275 1.090417 3.483900 4.167973 2.590489 34 H 2.784735 1.087475 2.835121 4.259902 3.156646 35 H 2.178571 4.219525 3.556458 1.089171 2.778763 36 H 2.179614 4.271682 2.724568 1.091323 3.454055 37 H 2.166081 4.719880 4.032470 1.092007 2.712745 38 H 3.241156 2.427925 2.775250 3.814707 3.775513 39 H 3.783513 3.898294 2.135244 3.671423 4.988095 40 H 5.160472 5.117868 3.429821 5.616566 6.484453 41 H 5.640264 5.736167 3.428889 5.398863 7.054551 42 H 5.162441 2.882162 4.057047 6.492129 5.649935 43 H 4.959543 5.508795 7.234153 5.807204 3.506324 44 H 6.561323 4.484686 5.164138 7.393555 7.027444 45 H 6.377508 6.895016 8.647619 6.959080 4.872381 46 H 4.620590 5.350334 6.337241 4.655087 3.749128 47 H 8.326341 8.768165 10.486664 8.705074 6.886729 48 H 7.089584 7.632259 8.698305 7.017381 6.161566 16 17 18 19 20 16 C 0.000000 17 C 2.368433 0.000000 18 C 6.687994 6.882738 0.000000 19 C 1.385158 2.784412 8.043992 0.000000 20 C 2.755821 1.393021 8.213582 2.425318 0.000000 21 C 3.917452 4.448704 6.841570 4.710487 5.165842 22 C 6.694657 7.345997 1.372834 8.041082 8.606658 23 C 2.362329 2.383197 8.694156 1.384610 1.383737 24 C 7.973888 7.880532 1.474095 9.323809 9.246047 25 C 5.039373 4.504739 7.288545 5.746943 5.267764 26 C 9.175052 9.231507 2.513636 10.539316 10.594136 27 C 8.205139 7.696131 2.493178 9.507410 9.064849 28 C 10.382081 10.242213 3.785706 11.740300 11.618714 29 C 9.532717 8.877148 3.773331 10.820119 10.237401 30 C 10.550586 10.090871 4.284773 11.875926 11.464354 31 C 11.900739 11.316971 5.712913 13.213259 12.682340 32 H 2.753806 3.862269 4.313694 3.980188 4.830120 33 H 4.157379 4.519096 3.673136 5.493655 5.778267 34 H 2.908609 4.131719 4.835376 4.186754 5.130128 35 H 4.561984 3.851617 4.152779 5.572764 4.992939 36 H 3.364443 3.037102 5.373828 4.139900 3.867859 37 H 4.550361 4.653293 4.290009 5.507077 5.594067 38 H 4.066150 2.950569 4.988575 5.129775 4.274745 39 H 3.350539 1.081219 6.693765 3.865573 2.141294 40 H 2.152778 3.866089 8.685789 1.081741 3.410084 41 H 3.838018 2.163883 8.981902 3.400370 1.082253 42 H 3.860691 4.933972 7.105652 4.585236 5.534660 43 H 7.607981 8.382153 2.217517 8.942425 9.628527 44 H 5.927319 5.068590 7.994216 6.537133 5.745309 45 H 9.281110 9.604806 2.744735 10.646867 10.941349 46 H 7.466786 6.757681 2.688132 8.723914 8.113521 47 H 11.300757 11.262218 4.656324 12.667465 12.637466 48 H 9.884289 8.974454 4.638511 11.119261 10.303075 21 22 23 24 25 21 C 0.000000 22 C 6.889068 0.000000 23 C 5.255721 8.880476 0.000000 24 C 7.832638 2.540419 9.864350 0.000000 25 C 2.101848 7.700023 5.819747 7.980942 0.000000 26 C 8.842081 3.024420 11.157144 1.405701 9.066458 27 C 8.044168 3.785268 9.857972 1.404696 7.839274 28 C 9.887187 4.409148 12.276991 2.429902 9.899710 29 C 9.178090 4.965911 11.104711 2.430240 8.784694 30 C 10.046558 5.224397 12.260894 2.810769 9.777142 31 C 11.273697 6.628304 13.540195 4.238917 10.856002 32 H 5.018342 4.213963 4.845866 5.699511 6.110179 33 H 3.171418 3.871497 6.154508 4.707951 3.868772 34 H 2.650045 4.658572 5.120602 6.103387 4.152639 35 H 6.487432 4.914053 5.720908 4.965612 6.618028 36 H 6.270183 5.790347 4.322863 6.437295 6.717854 37 H 7.083390 4.618045 5.942146 5.355700 7.677674 38 H 3.731833 5.721952 5.175776 5.689704 3.203583 39 H 4.810389 7.347008 3.363885 7.525103 4.431652 40 H 5.218196 8.532209 2.161030 10.028280 6.488914 41 H 5.946798 9.477908 2.144740 9.920252 5.738792 42 H 1.078939 6.946088 5.358132 8.209738 3.158449 43 H 7.615671 1.078085 9.846055 2.947897 8.499161 44 H 3.144772 8.518842 6.426403 8.546323 1.079278 45 H 8.964586 2.724550 11.382430 2.165555 9.416578 46 H 7.483911 4.060434 8.974458 2.149575 7.170655 47 H 10.715165 5.062478 13.255928 3.409764 10.789765 48 H 9.529279 5.906462 11.273793 3.410270 8.912664 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385579 2.789701 0.000000 29 C 2.789618 1.387246 2.426908 0.000000 30 C 2.415172 2.415161 1.404450 1.402681 0.000000 31 C 3.720699 3.721694 2.454675 2.454217 1.428149 32 H 6.817399 6.166944 8.089977 7.548618 8.417475 33 H 5.767310 5.055545 6.880896 6.294508 7.115894 34 H 7.113107 6.593305 8.340865 7.901374 8.697288 35 H 6.313203 4.755251 7.259702 5.948665 7.110033 36 H 7.734760 6.420025 8.803759 7.669599 8.782383 37 H 6.528453 5.543693 7.628283 6.801513 7.754268 38 H 7.001860 5.380832 7.869603 6.463049 7.640819 39 H 8.907841 7.162053 9.812515 8.252764 9.527206 40 H 11.183489 10.320146 12.432267 11.659202 12.658076 41 H 11.295654 9.609147 12.249529 10.707108 11.988225 42 H 9.148103 8.581241 10.271530 9.768776 10.561736 43 H 2.913465 4.327000 4.249683 5.325210 5.300323 44 H 9.629277 8.257713 10.351472 9.083605 10.106025 45 H 1.082575 3.403456 2.127087 3.872060 3.387868 46 H 3.393814 1.081412 3.871100 2.141990 3.395647 47 H 2.144371 3.872416 1.082718 3.408535 2.159477 48 H 3.872482 2.146272 3.408735 1.082866 2.157655 31 32 33 34 35 31 C 0.000000 32 H 9.818759 0.000000 33 H 8.435315 3.253011 0.000000 34 H 10.059915 2.627533 1.772706 0.000000 35 H 8.353168 3.060039 4.297453 4.776059 0.000000 36 H 10.066361 2.486915 4.741918 4.550159 1.774333 37 H 9.064805 2.472450 4.859898 4.897267 1.770398 38 H 8.812321 4.054090 2.618487 3.476270 3.515831 39 H 10.685526 4.325618 4.567223 4.595177 3.557996 40 H 14.021468 4.504588 6.167091 4.667451 6.439804 41 H 13.145631 5.804955 6.630697 6.127124 5.546925 42 H 11.833517 4.988785 3.548501 2.551601 6.921645 43 H 6.633290 5.142237 4.712744 5.439212 5.967076 44 H 11.089076 7.042999 4.767014 5.203860 7.221881 45 H 4.579852 6.844800 5.934040 7.104764 6.781622 46 H 4.593519 5.615104 4.609282 6.121195 3.887454 47 H 2.678393 8.960728 7.747250 9.160788 8.280946 48 H 2.677862 8.079624 6.804507 8.440620 6.153808 36 37 38 39 40 36 H 0.000000 37 H 1.767703 0.000000 38 H 4.042687 4.841271 0.000000 39 H 3.204244 4.731152 2.466055 0.000000 40 H 4.934962 6.147880 6.105536 4.947245 0.000000 41 H 4.535198 6.296239 4.817840 2.486485 4.298430 42 H 6.534090 7.263175 4.558822 5.469279 4.882132 43 H 6.817929 5.572550 6.717691 8.406112 9.364465 44 H 7.414740 8.431278 3.730797 4.835036 7.314364 45 H 8.042206 6.753454 7.502678 9.392986 11.201981 46 H 5.594452 4.923378 4.508241 6.165081 9.590151 47 H 9.787020 8.546260 8.884809 10.860581 13.320357 48 H 7.915668 7.203712 6.570445 8.244380 12.016344 41 42 43 44 45 41 H 0.000000 42 H 6.404376 0.000000 43 H 10.519571 7.597486 0.000000 44 H 6.037371 4.172290 9.319520 0.000000 45 H 11.714374 9.147462 2.246321 10.060266 0.000000 46 H 8.608418 8.085987 4.807994 7.564808 4.298883 47 H 13.291297 11.050208 4.691214 11.247439 2.446164 48 H 10.670091 10.208209 6.346016 9.097510 4.954906 46 47 48 46 H 0.000000 47 H 4.953816 0.000000 48 H 2.469842 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2677274 0.0616235 0.0587234 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 3071.3541279388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000437 0.000142 -0.000203 Rot= 1.000000 -0.000011 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2425 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1462 405. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82459327 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000073747 -0.000237883 -0.000056039 2 9 0.000009958 0.000004947 -0.000010888 3 9 -0.000026897 0.000119577 0.000029217 4 8 0.000468247 0.000102897 0.000246282 5 7 0.000955205 0.000628412 0.000573542 6 7 0.000013812 -0.000075567 -0.000019175 7 7 0.000013024 0.000025269 0.000017032 8 7 -0.000110134 -0.000072785 -0.000066963 9 7 -0.016938264 -0.005485311 0.007434603 10 6 -0.000764598 -0.000421452 0.000698844 11 6 -0.000043367 0.000750799 -0.000786319 12 6 -0.000216660 -0.000087106 -0.000489627 13 6 0.000069258 -0.000005729 -0.000216483 14 6 0.000107962 -0.000335712 0.000270870 15 6 -0.000037820 -0.000136967 0.000213533 16 6 0.000004460 -0.000030101 0.000019629 17 6 -0.000011496 0.000082047 0.000023158 18 6 0.000011415 0.000056780 -0.000019566 19 6 -0.000027320 0.000137977 0.000044366 20 6 0.000060237 -0.000265955 -0.000058265 21 6 -0.000627770 -0.000436082 -0.000390028 22 6 -0.000112102 0.000428610 0.000131128 23 6 0.000019725 -0.000069296 -0.000021198 24 6 0.000021999 -0.000472580 -0.000087765 25 6 0.000016340 0.000011640 0.000020050 26 6 0.000105230 0.000046727 0.000002417 27 6 0.000002684 0.000399718 0.000023741 28 6 -0.000018635 -0.000156996 0.000231371 29 6 -0.000225534 -0.000030159 -0.000157275 30 6 0.000526927 0.000056720 -0.000254922 31 6 0.016500724 0.005481588 -0.007203495 32 1 0.000277144 -0.000239785 0.000105218 33 1 0.000040983 -0.000132471 -0.000112574 34 1 0.000145670 0.000146157 0.000138046 35 1 -0.000081277 0.000036772 -0.000053129 36 1 0.000013643 0.000125989 -0.000103222 37 1 -0.000037779 -0.000000128 0.000018852 38 1 -0.000330286 -0.000072699 -0.000228797 39 1 -0.000037566 0.000136089 0.000028014 40 1 0.000006049 -0.000050828 -0.000018018 41 1 -0.000009690 0.000040677 0.000009894 42 1 0.000136511 0.000089240 0.000095689 43 1 0.000026003 -0.000093745 -0.000024942 44 1 0.000020833 0.000012713 0.000016511 45 1 -0.000004571 0.000082606 0.000015459 46 1 0.000027924 -0.000102903 -0.000035342 47 1 -0.000014692 0.000028968 0.000001574 48 1 0.000000741 -0.000020681 0.000004989 ------------------------------------------------------------------- Cartesian Forces: Max 0.016938264 RMS 0.002257815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019294272 RMS 0.001199521 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 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)= 0.00316884 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000117 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 3.33064 0.00001 0.00000 0.00004 0.00004 3.33068 R2 3.25327 -0.00003 0.00000 -0.00008 -0.00008 3.25319 R3 2.57943 -0.00001 0.00000 -0.00002 -0.00002 2.57940 R4 2.56436 -0.00000 0.00000 -0.00001 -0.00001 2.56435 R5 2.67998 0.00006 0.00000 0.00016 0.00016 2.68015 R6 1.84210 -0.00000 0.00000 -0.00000 -0.00000 1.84210 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.75996 -0.00001 0.00000 -0.00003 -0.00003 2.75993 R9 2.54214 0.00000 0.00000 0.00001 0.00001 2.54215 R10 2.45175 -0.00002 0.00000 -0.00005 -0.00005 2.45170 R11 2.61387 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50627 -0.00000 0.00000 -0.00001 -0.00001 2.50626 R14 2.56650 0.00000 0.00000 0.00000 0.00000 2.56650 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97308 -0.00008 0.00000 -0.00020 -0.00020 2.97288 R17 2.93557 -0.00000 0.00000 -0.00001 -0.00001 2.93556 R18 2.91902 -0.00004 0.00000 -0.00009 -0.00009 2.91893 R19 2.90866 0.00000 0.00000 0.00000 0.00000 2.90867 R20 2.85768 0.00002 0.00000 0.00005 0.00005 2.85772 R21 2.06186 0.00001 0.00000 0.00004 0.00004 2.06190 R22 2.06059 -0.00000 0.00000 -0.00001 -0.00001 2.06058 R23 2.05503 0.00001 0.00000 0.00002 0.00002 2.05505 R24 2.63736 0.00000 0.00000 0.00001 0.00001 2.63737 R25 2.64406 -0.00001 0.00000 -0.00001 -0.00001 2.64405 R26 2.05823 0.00000 0.00000 0.00001 0.00001 2.05824 R27 2.06230 0.00000 0.00000 0.00001 0.00001 2.06231 R28 2.06359 -0.00001 0.00000 -0.00002 -0.00002 2.06357 R29 2.61757 -0.00000 0.00000 -0.00001 -0.00001 2.61756 R30 2.63243 0.00000 0.00000 0.00000 0.00000 2.63243 R31 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59428 0.00001 0.00000 0.00003 0.00003 2.59431 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61653 0.00000 0.00000 0.00001 0.00001 2.61654 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65639 0.00007 0.00000 0.00019 0.00019 2.65658 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61836 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R47 2.65403 0.00018 0.00000 0.00047 0.00047 2.65449 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65068 0.00019 0.00000 0.00049 0.00049 2.65117 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55904 0.00000 0.00000 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-0.00009 -3.13927 D83 3.12701 0.00012 0.00000 0.00032 0.00032 3.12733 D84 -0.00796 0.00001 0.00000 0.00002 0.00002 -0.00794 D85 -0.00334 0.00016 0.00000 0.00041 0.00041 -0.00293 D86 -3.13843 -0.00006 0.00000 -0.00017 -0.00017 -3.13860 D87 3.13900 0.00016 0.00000 0.00042 0.00042 3.13942 D88 0.00391 -0.00006 0.00000 -0.00016 -0.00016 0.00376 D89 -3.09991 -0.00006 0.00000 -0.00015 -0.00015 -3.10006 D90 0.03828 0.00003 0.00000 0.00008 0.00008 0.03836 D91 0.04090 -0.00006 0.00000 -0.00017 -0.00017 0.04073 D92 -3.10410 0.00003 0.00000 0.00007 0.00007 -3.10403 D93 3.13956 0.00007 0.00000 0.00017 0.00017 3.13972 D94 0.00044 -0.00000 0.00000 -0.00001 -0.00001 0.00043 D95 -0.00342 0.00008 0.00000 0.00022 0.00022 -0.00321 D96 3.14065 0.00002 0.00000 0.00004 0.00004 3.14069 D97 -3.13767 -0.00012 0.00000 -0.00032 -0.00032 -3.13799 D98 0.00142 -0.00006 0.00000 -0.00014 -0.00014 0.00128 D99 -0.00263 -0.00001 0.00000 -0.00003 -0.00003 -0.00266 D100 3.13646 0.00006 0.00000 0.00015 0.00015 3.13661 D101 3.14131 0.00004 0.00000 0.00010 0.00010 3.14141 D102 0.00397 0.00000 0.00000 0.00001 0.00001 0.00398 D103 0.00307 -0.00005 0.00000 -0.00013 -0.00013 0.00294 D104 -3.13427 -0.00009 0.00000 -0.00022 -0.00022 -3.13449 D105 -3.14138 -0.00002 0.00000 -0.00006 -0.00006 -3.14144 D106 0.00384 -0.00011 0.00000 -0.00027 -0.00027 0.00357 D107 -0.00309 0.00007 0.00000 0.00017 0.00017 -0.00292 D108 -3.14105 -0.00002 0.00000 -0.00005 -0.00005 -3.14110 D109 -0.00143 0.00002 0.00000 0.00005 0.00005 -0.00138 D110 -3.14025 -0.00002 0.00000 -0.00004 -0.00004 -3.14029 D111 3.13600 0.00005 0.00000 0.00013 0.00013 3.13613 D112 -0.00283 0.00002 0.00000 0.00005 0.00005 -0.00278 D113 0.00145 -0.00005 0.00000 -0.00012 -0.00012 0.00133 D114 -3.13953 -0.00004 0.00000 -0.00011 -0.00011 -3.13964 D115 3.13939 0.00004 0.00000 0.00010 0.00010 3.13949 D116 -0.00159 0.00004 0.00000 0.00010 0.00010 -0.00149 D117 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D118 3.14143 -0.00001 0.00000 -0.00004 -0.00004 3.14139 D119 3.13855 0.00004 0.00000 0.00010 0.00010 3.13864 D120 -0.00292 0.00002 0.00000 0.00005 0.00005 -0.00288 D121 0.00027 0.00001 0.00000 0.00002 0.00002 0.00030 D122 -3.14144 0.00003 0.00000 0.00007 0.00007 -3.14137 D123 3.14125 0.00001 0.00000 0.00002 0.00002 3.14127 D124 -0.00046 0.00003 0.00000 0.00007 0.00007 -0.00039 Item Value Threshold Converged? Maximum Force 0.019294 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.044443 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-7.527042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748845 -1.718607 2.550205 2 9 0 -3.590864 -1.143492 1.743910 3 9 0 -7.057301 -1.221540 -1.417034 4 8 0 -0.922776 0.299612 -1.308219 5 7 0 -2.149877 2.078245 0.709371 6 7 0 1.556100 -1.008842 0.217559 7 7 0 -1.851515 2.793405 -0.409525 8 7 0 -3.390985 3.882588 0.824864 9 7 0 8.691624 0.915530 -1.611904 10 6 0 -1.591709 -0.202737 -0.162936 11 6 0 -0.892638 -1.555049 0.233855 12 6 0 -1.461038 0.822822 0.996506 13 6 0 -3.077460 -0.474130 -0.486619 14 6 0 -0.815245 -2.525214 -0.958592 15 6 0 0.478880 -1.370607 0.843603 16 6 0 -3.997938 -0.928536 0.458917 17 6 0 -3.574634 -0.284644 -1.780679 18 6 0 2.664183 -0.969695 1.044496 19 6 0 -5.330610 -1.186498 0.183078 20 6 0 -4.905915 -0.526641 -2.111798 21 6 0 -3.065012 2.749303 1.431795 22 6 0 2.412687 -1.326751 2.346026 23 6 0 -5.757030 -0.974955 -1.117142 24 6 0 3.967624 -0.566717 0.486486 25 6 0 -2.625853 3.861087 -0.297027 26 6 0 5.133381 -0.557980 1.272110 27 6 0 4.065861 -0.182978 -0.861302 28 6 0 6.353054 -0.177411 0.736386 29 6 0 5.281471 0.199968 -1.408750 30 6 0 6.436502 0.205833 -0.612441 31 6 0 7.690744 0.599045 -1.169220 32 1 0 -1.522349 -2.006956 1.001816 33 1 0 -0.404973 1.044469 1.153346 34 1 0 -1.880477 0.429649 1.919603 35 1 0 -0.186924 -2.117121 -1.749146 36 1 0 -1.809808 -2.721172 -1.362869 37 1 0 -0.388093 -3.475536 -0.631662 38 1 0 -1.094558 1.257534 -1.363946 39 1 0 -2.891191 0.053329 -2.547303 40 1 0 -6.002622 -1.536381 0.955181 41 1 0 -5.272587 -0.376552 -3.118921 42 1 0 -3.459134 2.383394 2.367150 43 1 0 3.091615 -1.377126 3.181964 44 1 0 -2.634000 4.640595 -1.043445 45 1 0 5.095601 -0.854010 2.312729 46 1 0 3.175630 -0.185365 -1.475245 47 1 0 7.241969 -0.177252 1.354509 48 1 0 5.340948 0.494901 -2.448962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451286 0.000000 3 F 8.770517 4.691891 0.000000 4 O 4.664221 4.303106 6.321244 0.000000 5 N 5.119312 3.677812 6.284345 2.956346 0.000000 6 N 2.568397 5.370206 8.769709 3.191375 4.848325 7 N 5.990003 4.812668 6.650945 2.808774 1.361029 8 N 7.175541 5.113323 6.672338 4.845597 2.193020 9 N 9.346098 12.898083 15.894454 9.638893 11.148020 10 C 3.890654 2.918510 5.699422 1.418272 2.505066 11 C 2.843712 3.119305 6.390596 2.412191 3.873963 12 C 3.708967 2.993520 6.428277 2.423887 1.460490 13 C 5.040996 2.384719 4.154927 2.432358 2.967393 14 C 3.925385 4.112995 6.393199 2.848410 5.074956 15 C 1.762520 4.174320 7.869353 3.063430 4.338544 16 C 5.246870 1.364962 3.600659 3.753363 3.538190 17 C 6.285323 3.627756 3.624773 2.756251 3.716656 18 C 2.548833 6.296427 10.031441 4.473554 5.707664 19 C 6.545701 2.337683 2.354368 4.884822 4.588311 20 C 7.425050 4.120237 2.365173 4.146544 4.726539 21 C 5.979847 3.940531 6.310451 4.254155 1.345246 22 C 1.721514 6.036452 10.190798 5.208059 5.923651 23 C 7.505256 3.592534 1.356997 5.003103 5.066531 24 C 3.993285 7.684043 11.207192 5.280862 6.668532 25 C 7.115357 5.490216 6.835586 4.075179 2.101883 26 C 4.712190 8.756590 12.501381 6.638569 7.766093 27 C 4.999913 8.144639 11.185355 5.031812 6.798202 28 C 6.088709 10.041410 13.622225 7.572692 8.797076 29 C 6.316561 9.511176 12.420388 6.205862 7.952314 30 C 6.786401 10.388509 13.592920 7.392691 8.887014 31 C 8.209482 11.781232 14.862058 8.619844 10.126942 32 H 2.763870 2.361149 6.091256 3.319036 4.143451 33 H 3.304104 3.909710 7.482988 2.623401 2.076174 34 H 3.453404 2.330463 6.376446 3.369411 2.062792 35 H 4.418020 4.973550 6.936457 2.564467 5.243910 36 H 4.781631 3.913223 5.457839 3.148800 5.238724 37 H 3.808373 4.619472 7.083477 3.872384 5.978858 38 H 5.251298 4.653519 6.457780 0.974797 2.466964 39 H 6.509548 4.509593 4.501029 2.338940 3.905862 40 H 6.939714 2.567691 2.615124 5.856508 5.288629 41 H 8.378410 5.202261 2.606842 4.759904 5.516626 42 H 5.879372 3.583951 6.345266 4.927839 2.134362 43 H 2.450367 6.839452 11.143405 6.252081 6.747336 44 H 8.049685 6.491579 7.353216 4.673599 3.142034 45 H 4.438266 8.709880 12.717673 7.117792 7.979087 46 H 4.944124 7.554231 10.285422 4.130380 6.185265 47 H 6.779832 10.882808 14.602777 8.601196 9.680405 48 H 7.139937 10.002088 12.558965 6.369747 8.282180 6 7 8 9 10 6 N 0.000000 7 N 5.144138 0.000000 8 N 6.983448 2.253886 0.000000 9 N 7.613530 10.776358 12.677961 0.000000 10 C 3.271587 3.017478 4.571982 10.444949 0.000000 11 C 2.508969 4.499159 6.013229 10.068200 1.573178 12 C 3.614537 2.452058 3.621646 10.482792 1.553433 13 C 4.717167 3.490798 4.560622 11.904149 1.544630 14 C 3.050573 5.446379 7.132676 10.131441 2.574852 15 C 1.297385 4.933565 6.524742 8.871589 2.581546 16 C 5.559859 4.383397 4.863046 12.988989 2.589097 17 C 5.553544 3.784652 4.918171 12.325988 2.560428 18 C 1.383187 6.055298 7.762599 6.851319 4.489848 19 C 6.889087 5.319296 5.465314 14.292079 3.881610 20 C 6.885932 4.821805 5.510017 13.682938 3.858360 21 C 6.078873 2.205669 1.326257 12.281909 3.664469 22 C 2.316286 6.538514 7.945676 7.753584 4.857313 23 C 7.434006 5.473054 5.741540 14.580203 4.342434 24 C 2.466423 6.779058 8.605808 5.377403 5.608958 25 C 6.439700 1.323707 1.358134 11.768198 4.195485 26 C 3.756634 7.927701 9.622031 4.811430 6.885665 27 C 2.853926 6.639149 8.658900 4.813294 5.700544 28 C 4.896042 8.800784 10.556406 3.489684 7.995541 29 C 4.240812 7.655315 9.683089 3.490335 6.996772 30 C 5.097319 8.684925 10.590745 2.566743 8.051158 31 C 6.491711 9.820746 11.728714 1.139251 9.371200 32 H 3.329886 5.014350 6.181411 10.940644 2.148643 33 H 2.989580 2.755690 4.132685 9.508486 2.167133 34 H 4.095885 3.318587 3.924649 11.156923 2.195511 35 H 2.852078 5.355251 7.272416 9.383199 2.855582 36 H 4.093795 5.596531 7.134139 11.116100 2.798199 37 H 3.253558 6.441318 8.079654 10.133291 3.518467 38 H 3.829309 1.960308 4.117691 9.795294 1.954987 39 H 5.343320 3.627539 5.126844 11.652466 2.727531 40 H 7.612928 6.151517 6.016881 15.116966 4.741830 41 H 7.626457 5.393810 6.101978 14.104600 4.724079 42 H 6.424996 3.234574 2.151946 12.869670 4.071448 43 H 3.358740 7.397746 8.674365 7.719944 5.873761 44 H 7.145853 2.103865 2.153644 11.936038 5.031852 45 H 4.116039 8.305222 9.832153 5.609402 7.160529 46 H 2.483259 5.939783 8.059726 5.626440 4.944691 47 H 5.857756 9.727695 11.393969 3.477826 8.963099 48 H 4.867921 7.821378 9.921745 3.479170 7.333099 11 12 13 14 15 11 C 0.000000 12 C 2.561052 0.000000 13 C 2.541833 2.548444 0.000000 14 C 1.539201 3.930496 3.089874 0.000000 15 C 1.512241 2.932199 3.901374 2.501156 0.000000 16 C 3.175855 3.129236 1.395637 3.832524 4.515009 17 C 3.586834 3.661492 1.399171 3.648316 4.949459 18 C 3.694693 4.498097 5.962916 4.305627 2.230838 19 C 4.453538 4.435382 2.456144 4.846039 5.849817 20 C 4.760893 4.832161 2.446878 4.696569 6.200217 21 C 4.968069 2.544314 3.751131 6.212562 5.466150 22 C 3.929194 4.631158 6.236390 4.772458 2.449247 23 C 5.081733 5.114202 2.797942 5.181668 6.548865 24 C 4.966163 5.626839 7.112575 5.366544 3.597931 25 C 5.711426 3.501581 4.362797 6.670892 6.189590 26 C 6.195565 6.743066 8.397504 6.650729 4.744298 27 C 5.260101 5.916900 7.159064 5.414862 4.145310 28 C 7.392596 7.882142 9.514115 7.731083 5.995092 29 C 6.625546 7.185724 8.436615 6.693221 5.532149 30 C 7.585065 8.083349 9.539060 7.756692 6.332336 31 C 8.960089 9.407208 10.843057 9.064062 7.742220 32 H 1.091110 2.830448 2.642606 2.147507 2.105918 33 H 2.800138 1.090413 3.483937 4.167882 2.590315 34 H 2.785067 1.087485 2.835399 4.260274 3.156781 35 H 2.178589 4.219625 3.556486 1.089176 2.779015 36 H 2.179580 4.271789 2.724693 1.091327 3.454075 37 H 2.166093 4.719961 4.032639 1.091996 2.712706 38 H 3.241043 2.427965 2.774935 3.814644 3.775725 39 H 3.783640 3.898209 2.135258 3.671844 4.988307 40 H 5.160678 5.117962 3.429830 5.616867 6.484582 41 H 5.640382 5.736126 3.428865 5.399228 7.054722 42 H 5.162285 2.882089 4.056491 6.491929 5.649927 43 H 4.959564 5.508416 7.234044 5.807397 3.506331 44 H 6.561238 4.484710 5.164022 7.393503 7.027483 45 H 6.377474 6.894471 8.647519 6.959351 4.872301 46 H 4.620375 5.350204 6.337342 4.654987 3.748908 47 H 8.326225 8.767591 10.486587 8.705289 6.886544 48 H 7.089245 7.631893 8.698242 7.017194 6.161234 16 17 18 19 20 16 C 0.000000 17 C 2.368454 0.000000 18 C 6.687933 6.882859 0.000000 19 C 1.385152 2.784445 8.043989 0.000000 20 C 2.755816 1.393022 8.213701 2.425332 0.000000 21 C 3.917058 4.447982 6.841390 4.709857 5.165054 22 C 6.694465 7.345999 1.372850 8.040937 8.606644 23 C 2.362313 2.383205 8.694225 1.384614 1.383736 24 C 7.973822 7.880689 1.474017 9.323805 9.246209 25 C 5.039301 4.504275 7.288390 5.746679 5.267279 26 C 9.174943 9.231672 2.513614 10.539266 10.594304 27 C 8.205101 7.696282 2.493129 9.507442 9.065021 28 C 10.381917 10.242368 3.785553 11.740205 11.618885 29 C 9.532530 8.877149 3.773158 10.820003 10.237435 30 C 10.550456 10.090995 4.284588 11.875873 11.464511 31 C 11.899984 11.316516 5.712075 13.212590 12.681934 32 H 2.754318 3.862708 4.313327 3.980745 4.830574 33 H 4.157448 4.519048 3.672659 5.493681 5.778238 34 H 2.908936 4.131884 4.835071 4.186987 5.130298 35 H 4.562028 3.851693 4.153293 5.572885 4.992997 36 H 3.364574 3.037407 5.373981 4.140196 3.868170 37 H 4.550555 4.653609 4.290120 5.507447 5.594417 38 H 4.065876 2.950044 4.988915 5.129397 4.274226 39 H 3.350568 1.081218 6.694011 3.865607 2.141294 40 H 2.152792 3.866123 8.685772 1.081740 3.410089 41 H 3.838013 2.163881 8.982103 3.400379 1.082253 42 H 3.860123 4.933179 7.105465 4.584400 5.533756 43 H 7.607757 8.382137 2.217536 8.942233 9.628485 44 H 5.927280 5.068164 7.994098 6.536901 5.744850 45 H 9.280873 9.604850 2.744738 10.646682 10.941386 46 H 7.466817 6.757900 2.688094 8.724014 8.113756 47 H 11.300531 11.262319 4.656200 12.667303 12.637580 48 H 9.884165 8.974513 4.638358 11.119212 10.303175 21 22 23 24 25 21 C 0.000000 22 C 6.888775 0.000000 23 C 5.254916 8.880404 0.000000 24 C 7.832468 2.540348 9.864440 0.000000 25 C 2.101844 7.699759 5.819292 7.980807 0.000000 26 C 8.841791 3.024315 11.157215 1.405799 9.066204 27 C 8.043999 3.785255 9.858087 1.404791 7.839127 28 C 9.886820 4.408901 12.277043 2.429873 9.899403 29 C 9.177776 4.965796 11.104683 2.430209 8.784389 30 C 10.046238 5.224215 12.260963 2.810664 9.776842 31 C 11.272762 6.627482 13.539676 4.238158 10.855128 32 H 5.018634 4.213561 4.846394 5.699093 6.110535 33 H 3.171718 3.870967 6.154487 4.707465 3.869008 34 H 2.649882 4.658116 5.120781 6.103020 4.152565 35 H 6.487207 4.914581 5.721018 4.966093 6.617854 36 H 6.269911 5.790490 4.323219 6.437430 6.717743 37 H 7.083246 4.618254 5.942566 5.355721 7.677603 38 H 3.731519 5.722167 5.175285 5.690138 3.203384 39 H 4.809543 7.347136 3.363891 7.525402 4.430933 40 H 5.217644 8.532047 2.161026 10.028247 6.488702 41 H 5.945870 9.477973 2.144736 9.920515 5.738106 42 H 1.078940 6.945784 5.357157 8.209555 3.158444 43 H 7.615416 1.078087 9.845942 2.947839 8.498922 44 H 3.144769 8.518615 6.425975 8.546240 1.079278 45 H 8.964123 2.724448 11.382365 2.165648 9.416146 46 H 7.483901 4.060413 8.974637 2.149668 7.170717 47 H 10.714688 5.062254 13.255918 3.409762 10.789331 48 H 9.529048 5.906356 11.273834 3.410265 8.912460 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385436 2.789962 0.000000 29 C 2.789879 1.387103 2.427409 0.000000 30 C 2.415174 2.415169 1.404697 1.402939 0.000000 31 C 3.720068 3.721041 2.454309 2.453820 1.427495 32 H 6.816989 6.166539 8.089479 7.548067 8.416981 33 H 5.766742 5.055076 6.880245 6.293899 7.115272 34 H 7.112585 6.593003 8.340237 7.900898 8.696751 35 H 6.313839 4.755561 7.260280 5.948791 7.110414 36 H 7.735010 6.420084 8.803971 7.669511 8.782489 37 H 6.528641 5.543589 7.628384 6.801260 7.754220 38 H 7.002293 5.381231 7.870031 6.463296 7.641184 39 H 8.908163 7.162333 9.812845 8.252891 9.527476 40 H 11.183393 10.320159 12.432112 11.659067 12.657984 41 H 11.295939 9.609419 12.249840 10.707250 11.988510 42 H 9.147793 8.581068 10.271132 9.768467 10.561408 43 H 2.913306 4.327025 4.249370 5.325161 5.300144 44 H 9.629080 8.257613 10.351238 9.083353 10.105785 45 H 1.082566 3.403692 2.126930 3.872315 3.387905 46 H 3.394052 1.081408 3.871356 2.141838 3.395696 47 H 2.144268 3.872662 1.082703 3.409024 2.159727 48 H 3.872728 2.146166 3.409224 1.082851 2.157918 31 32 33 34 35 31 C 0.000000 32 H 9.817623 0.000000 33 H 8.434059 3.253104 0.000000 34 H 10.058717 2.628237 1.772644 0.000000 35 H 8.352936 3.059949 4.297402 4.776388 0.000000 36 H 10.065874 2.486860 4.741830 4.550526 1.774214 37 H 9.064148 2.472148 4.859731 4.897615 1.770461 38 H 8.812097 4.054224 2.618718 3.476314 3.515746 39 H 10.685236 4.326054 4.567104 4.595259 3.558225 40 H 14.020749 4.505159 6.167150 4.667704 6.439952 41 H 13.145382 5.805426 6.630628 6.127242 5.547055 42 H 11.832565 4.989033 3.548794 2.551387 6.921408 43 H 6.632498 5.141828 4.712275 5.438721 5.967601 44 H 11.088295 7.043352 4.767240 5.203799 7.221698 45 H 4.579313 6.844344 5.933355 7.104083 6.782282 46 H 4.592952 5.614716 4.608981 6.121067 3.887605 47 H 2.678291 8.960217 7.746534 9.160059 8.281559 48 H 2.677710 8.079109 6.803988 8.440237 6.153842 36 37 38 39 40 36 H 0.000000 37 H 1.767768 0.000000 38 H 4.042484 4.841207 0.000000 39 H 3.204704 4.731603 2.465428 0.000000 40 H 4.935259 6.148279 6.105195 4.947280 0.000000 41 H 4.535615 6.296701 4.817271 2.486481 4.298426 42 H 6.533752 7.263005 4.558493 5.468419 4.881355 43 H 6.818058 5.572740 6.717944 8.406228 9.364244 44 H 7.414643 8.431207 3.730644 4.834330 7.314175 45 H 8.042449 6.753720 7.502974 9.393190 11.201746 46 H 5.594419 4.923106 4.508752 6.165436 9.590231 47 H 9.787253 8.546426 8.885172 10.860858 13.320131 48 H 7.915556 7.203391 6.570738 8.244560 12.016276 41 42 43 44 45 41 H 0.000000 42 H 6.403350 0.000000 43 H 10.519609 7.597219 0.000000 44 H 6.036680 4.172285 9.319319 0.000000 45 H 11.714525 9.146979 2.246147 10.059886 0.000000 46 H 8.608751 8.085952 4.808008 7.564929 4.299084 47 H 13.291553 11.049704 4.690920 11.247070 2.446034 48 H 10.670304 10.207977 6.345968 9.097365 4.955145 46 47 48 46 H 0.000000 47 H 4.954057 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2678787 0.0616723 0.0587673 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 3072.2543982054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000404 -0.000193 0.000226 Rot= 1.000000 -0.000005 0.000009 0.000014 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1645 998. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2806 2568. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82404791 A.U. after 12 cycles NFock= 12 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 -0.000021461 -0.000214424 -0.000067147 2 9 0.000006900 0.000002740 -0.000009302 3 9 -0.000029043 0.000109543 0.000025957 4 8 0.000446038 0.000102701 0.000236179 5 7 0.000935239 0.000621492 0.000567240 6 7 0.000027169 -0.000068932 0.000006678 7 7 0.000022119 0.000031737 0.000026503 8 7 -0.000098563 -0.000060120 -0.000061330 9 7 0.037806962 0.011844747 -0.016768901 10 6 -0.000703279 -0.000380024 0.000617253 11 6 -0.000026619 0.000663415 -0.000697517 12 6 -0.000225972 -0.000113036 -0.000453539 13 6 0.000061785 -0.000008258 -0.000184198 14 6 0.000087994 -0.000289147 0.000239088 15 6 -0.000088915 -0.000159438 0.000244002 16 6 0.000006444 -0.000027191 0.000016189 17 6 -0.000011103 0.000077268 0.000024389 18 6 -0.000041844 0.000026887 0.000080564 19 6 -0.000027469 0.000129033 0.000040003 20 6 0.000055169 -0.000249019 -0.000055414 21 6 -0.000620223 -0.000434227 -0.000390408 22 6 -0.000068959 0.000412627 0.000051711 23 6 0.000020279 -0.000060285 -0.000018383 24 6 0.000231934 -0.000372801 -0.000182207 25 6 0.000001474 0.000004319 0.000011338 26 6 -0.000248086 -0.000028268 0.000011477 27 6 -0.000225173 0.000265998 0.000258691 28 6 0.000076125 0.000093270 -0.000593634 29 6 0.000522537 -0.000009277 0.000310449 30 6 -0.001121651 -0.000440247 0.000462172 31 6 -0.036889543 -0.011442376 0.016394114 32 1 0.000243316 -0.000214802 0.000089840 33 1 0.000039134 -0.000124988 -0.000120568 34 1 0.000143595 0.000140705 0.000132745 35 1 -0.000068625 0.000030116 -0.000045959 36 1 0.000010599 0.000111625 -0.000097707 37 1 -0.000037619 -0.000001695 0.000018446 38 1 -0.000319456 -0.000074074 -0.000221506 39 1 -0.000035011 0.000126907 0.000025791 40 1 0.000006400 -0.000048752 -0.000016484 41 1 -0.000009468 0.000037851 0.000009037 42 1 0.000134294 0.000086209 0.000093291 43 1 0.000023176 -0.000091191 -0.000031281 44 1 0.000019429 0.000012404 0.000015955 45 1 -0.000038538 0.000065964 0.000032074 46 1 0.000002319 -0.000106622 -0.000015606 47 1 0.000017630 0.000029541 0.000017853 48 1 0.000008563 -0.000007905 -0.000027938 ------------------------------------------------------------------- Cartesian Forces: Max 0.037806962 RMS 0.005014006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020945 RMS 0.002670226 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 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)= 0.00316253 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33068 -0.00004 0.00000 -0.00004 -0.00004 3.33064 R2 3.25319 0.00006 0.00000 0.00007 0.00007 3.25326 R3 2.57940 -0.00001 0.00000 -0.00001 -0.00001 2.57940 R4 2.56435 0.00000 0.00000 0.00000 0.00000 2.56436 R5 2.68015 0.00006 0.00000 0.00007 0.00007 2.68021 R6 1.84210 -0.00000 0.00000 -0.00001 -0.00001 1.84209 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57197 R8 2.75993 -0.00001 0.00000 -0.00001 -0.00001 2.75992 R9 2.54215 0.00000 0.00000 0.00000 0.00000 2.54215 R10 2.45170 0.00005 0.00000 0.00005 0.00005 2.45175 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61387 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50626 0.00000 0.00000 0.00000 0.00000 2.50626 R14 2.56650 -0.00000 0.00000 -0.00000 -0.00000 2.56650 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97288 -0.00007 0.00000 -0.00008 -0.00008 2.97280 R17 2.93556 -0.00000 0.00000 -0.00000 -0.00000 2.93556 R18 2.91893 -0.00003 0.00000 -0.00003 -0.00003 2.91889 R19 2.90867 0.00000 0.00000 0.00000 0.00000 2.90867 R20 2.85772 0.00003 0.00000 0.00003 0.00003 2.85775 R21 2.06190 0.00001 0.00000 0.00001 0.00001 2.06191 R22 2.06058 -0.00000 0.00000 -0.00001 -0.00001 2.06058 R23 2.05505 0.00001 0.00000 0.00001 0.00001 2.05505 R24 2.63737 0.00000 0.00000 0.00000 0.00000 2.63738 R25 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R26 2.05824 0.00000 0.00000 0.00000 0.00000 2.05825 R27 2.06231 0.00001 0.00000 0.00001 0.00001 2.06232 R28 2.06357 -0.00001 0.00000 -0.00001 -0.00001 2.06356 R29 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R30 2.63243 0.00000 0.00000 0.00000 0.00000 2.63243 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59431 -0.00002 0.00000 -0.00003 -0.00003 2.59429 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61654 0.00000 0.00000 0.00000 0.00000 2.61654 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65658 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65449 -0.00041 0.00000 -0.00047 -0.00047 2.65402 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65117 -0.00042 0.00000 -0.00048 -0.00048 2.65069 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55905 -0.00001 0.00000 -0.00001 -0.00001 1.55904 A2 1.88716 0.00001 0.00000 0.00001 0.00001 1.88717 A3 2.10587 0.00003 0.00000 0.00004 0.00004 2.10591 A4 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A5 2.27060 -0.00002 0.00000 -0.00002 -0.00002 2.27057 A6 1.96553 0.00004 0.00000 0.00004 0.00004 1.96557 A7 1.79848 0.00000 0.00000 0.00000 0.00000 1.79848 A8 1.79880 -0.00000 0.00000 -0.00000 -0.00000 1.79879 A9 1.87398 -0.00008 0.00000 -0.00010 -0.00010 1.87388 A10 1.90625 -0.00008 0.00000 -0.00009 -0.00009 1.90616 A11 1.92483 -0.00002 0.00000 -0.00003 -0.00003 1.92481 A12 1.91970 0.00005 0.00000 0.00006 0.00006 1.91976 A13 1.90631 0.00007 0.00000 0.00008 0.00008 1.90639 A14 1.93191 0.00006 0.00000 0.00007 0.00007 1.93197 A15 1.94847 0.00006 0.00000 0.00007 0.00007 1.94854 A16 1.98217 0.00004 0.00000 0.00005 0.00005 1.98222 A17 1.85156 0.00008 0.00000 0.00009 0.00009 1.85165 A18 1.92159 0.00002 0.00000 0.00002 0.00002 1.92161 A19 1.88940 -0.00008 0.00000 -0.00009 -0.00009 1.88931 A20 1.86518 -0.00014 0.00000 -0.00016 -0.00016 1.86501 A21 1.96176 0.00001 0.00000 0.00001 0.00001 1.96177 A22 1.88635 0.00004 0.00000 0.00005 0.00005 1.88640 A23 1.87104 -0.00002 0.00000 -0.00003 -0.00003 1.87101 A24 1.89971 -0.00002 0.00000 -0.00002 -0.00002 1.89970 A25 1.94166 0.00002 0.00000 0.00002 0.00002 1.94168 A26 1.90175 -0.00004 0.00000 -0.00004 -0.00004 1.90171 A27 2.15272 -0.00004 0.00000 -0.00005 -0.00005 2.15267 A28 2.10808 0.00004 0.00000 0.00004 0.00004 2.10812 A29 2.02232 0.00001 0.00000 0.00001 0.00001 2.02233 A30 1.93388 0.00001 0.00000 0.00001 0.00001 1.93388 A31 1.93301 -0.00001 0.00000 -0.00002 -0.00002 1.93299 A32 1.91374 0.00001 0.00000 0.00001 0.00001 1.91374 A33 1.90088 -0.00007 0.00000 -0.00008 -0.00008 1.90080 A34 1.89412 0.00004 0.00000 0.00004 0.00004 1.89416 A35 1.88718 0.00004 0.00000 0.00004 0.00004 1.88722 A36 1.97699 -0.00001 0.00000 -0.00002 -0.00002 1.97697 A37 2.10047 -0.00001 0.00000 -0.00001 -0.00001 2.10046 A38 2.20493 0.00002 0.00000 0.00003 0.00003 2.20496 A39 2.08562 -0.00001 0.00000 -0.00001 -0.00001 2.08561 A40 2.03206 0.00001 0.00000 0.00001 0.00001 2.03207 A41 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A42 2.13637 -0.00001 0.00000 -0.00001 -0.00001 2.13636 A43 2.06405 0.00001 0.00000 0.00001 0.00001 2.06407 A44 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A45 1.99618 -0.00005 0.00000 -0.00005 -0.00005 1.99613 A46 2.08268 0.00003 0.00000 0.00003 0.00003 2.08271 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04300 -0.00001 0.00000 -0.00001 -0.00001 2.04300 A49 2.11273 0.00001 0.00000 0.00001 0.00001 2.11274 A50 2.12745 -0.00000 0.00000 -0.00001 -0.00001 2.12745 A51 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A52 2.11869 -0.00000 0.00000 -0.00000 -0.00000 2.11869 A53 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A54 1.92591 0.00000 0.00000 0.00000 0.00000 1.92592 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21022 -0.00000 0.00000 -0.00000 -0.00000 2.21022 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92701 A58 2.10140 -0.00001 0.00000 -0.00001 -0.00001 2.10139 A59 2.25479 -0.00002 0.00000 -0.00003 -0.00003 2.25477 A60 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 A61 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A62 2.13540 0.00000 0.00000 0.00000 0.00000 2.13540 A63 2.12166 0.00005 0.00000 0.00006 0.00006 2.12172 A64 2.09407 0.00007 0.00000 0.00008 0.00008 2.09416 A65 2.06744 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99603 0.00000 0.00000 0.00000 0.00000 1.99603 A67 2.12727 -0.00000 0.00000 -0.00000 -0.00000 2.12727 A68 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11254 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A73 2.07890 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09369 -0.00006 0.00000 -0.00007 -0.00007 2.09362 A78 2.09283 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09656 0.00005 0.00000 0.00006 0.00006 2.09662 A83 2.09802 0.00003 0.00000 0.00003 0.00003 2.09805 A84 3.14070 0.00005 0.00000 0.00006 0.00006 3.14076 A85 3.13834 0.00021 0.00000 0.00024 0.00024 3.13858 D1 0.00702 0.00013 0.00000 0.00015 0.00015 0.00717 D2 3.10832 0.00014 0.00000 0.00016 0.00016 3.10848 D3 -0.00207 -0.00014 0.00000 -0.00017 -0.00017 -0.00223 D4 3.13420 0.00004 0.00000 0.00004 0.00004 3.13424 D5 -2.76831 -0.00021 0.00000 -0.00025 -0.00025 -2.76856 D6 -0.68724 -0.00024 0.00000 -0.00028 -0.00028 -0.68753 D7 1.43952 -0.00024 0.00000 -0.00027 -0.00027 1.43925 D8 -3.10384 -0.00016 0.00000 -0.00018 -0.00018 -3.10402 D9 -0.00996 0.00005 0.00000 0.00006 0.00006 -0.00990 D10 -0.98067 -0.00008 0.00000 -0.00009 -0.00009 -0.98076 D11 1.11614 -0.00006 0.00000 -0.00007 -0.00007 1.11606 D12 -3.11949 -0.00010 0.00000 -0.00011 -0.00011 -3.11960 D13 2.21985 -0.00034 0.00000 -0.00040 -0.00040 2.21945 D14 -1.96653 -0.00033 0.00000 -0.00038 -0.00038 -1.96691 D15 0.08103 -0.00036 0.00000 -0.00042 -0.00042 0.08061 D16 0.00733 -0.00004 0.00000 -0.00004 -0.00004 0.00729 D17 -3.13898 0.00001 0.00000 0.00001 0.00001 -3.13896 D18 3.09526 0.00020 0.00000 0.00024 0.00024 3.09550 D19 -0.05105 0.00025 0.00000 0.00029 0.00029 -0.05076 D20 -0.00993 -0.00007 0.00000 -0.00008 -0.00008 -0.01001 D21 -3.10836 -0.00008 0.00000 -0.00010 -0.00010 -3.10846 D22 0.00845 -0.00004 0.00000 -0.00005 -0.00005 0.00840 D23 -3.13385 -0.00005 0.00000 -0.00006 -0.00006 -3.13391 D24 0.00966 -0.00006 0.00000 -0.00007 -0.00007 0.00959 D25 -3.13394 -0.00003 0.00000 -0.00004 -0.00004 -3.13398 D26 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D27 -3.13799 -0.00005 0.00000 -0.00006 -0.00006 -3.13805 D28 -0.00548 0.00004 0.00000 0.00004 0.00004 -0.00543 D29 3.13816 0.00001 0.00000 0.00001 0.00001 3.13818 D30 -0.92182 -0.00005 0.00000 -0.00006 -0.00006 -0.92188 D31 1.26332 0.00006 0.00000 0.00007 0.00007 1.26339 D32 -2.97639 -0.00004 0.00000 -0.00005 -0.00005 -2.97644 D33 -2.99424 0.00006 0.00000 0.00008 0.00008 -2.99417 D34 -0.80910 0.00017 0.00000 0.00020 0.00020 -0.80889 D35 1.23437 0.00008 0.00000 0.00009 0.00009 1.23446 D36 1.16541 -0.00009 0.00000 -0.00010 -0.00010 1.16531 D37 -2.93263 0.00002 0.00000 0.00003 0.00003 -2.93260 D38 -0.88916 -0.00008 0.00000 -0.00009 -0.00009 -0.88925 D39 1.13791 0.00001 0.00000 0.00001 0.00001 1.13792 D40 -0.95115 -0.00003 0.00000 -0.00004 -0.00004 -0.95119 D41 -3.04684 0.00001 0.00000 0.00001 0.00001 -3.04683 D42 -3.09278 -0.00011 0.00000 -0.00012 -0.00012 -3.09291 D43 1.10134 -0.00015 0.00000 -0.00018 -0.00018 1.10117 D44 -0.99434 -0.00011 0.00000 -0.00013 -0.00013 -0.99447 D45 -0.98458 0.00006 0.00000 0.00006 0.00006 -0.98452 D46 -3.07364 0.00001 0.00000 0.00001 0.00001 -3.07363 D47 1.11386 0.00005 0.00000 0.00006 0.00006 1.11391 D48 -3.10058 -0.00001 0.00000 -0.00001 -0.00001 -3.10059 D49 0.05350 -0.00006 0.00000 -0.00006 -0.00006 0.05344 D50 1.12707 0.00006 0.00000 0.00007 0.00007 1.12715 D51 -2.00203 0.00002 0.00000 0.00002 0.00002 -2.00201 D52 -0.98906 -0.00009 0.00000 -0.00010 -0.00010 -0.98916 D53 2.16502 -0.00013 0.00000 -0.00015 -0.00015 2.16486 D54 1.11848 -0.00002 0.00000 -0.00002 -0.00002 1.11846 D55 -0.99304 0.00008 0.00000 0.00009 0.00009 -0.99295 D56 -3.07430 0.00004 0.00000 0.00004 0.00004 -3.07426 D57 -1.09990 -0.00013 0.00000 -0.00016 -0.00016 -1.10005 D58 3.07177 -0.00004 0.00000 -0.00005 -0.00005 3.07172 D59 0.99051 -0.00008 0.00000 -0.00009 -0.00009 0.99042 D60 -3.13302 0.00007 0.00000 0.00008 0.00008 -3.13294 D61 1.03865 0.00016 0.00000 0.00019 0.00019 1.03884 D62 -1.04262 0.00012 0.00000 0.00014 0.00014 -1.04247 D63 1.93260 -0.00006 0.00000 -0.00007 -0.00007 1.93252 D64 -1.25494 -0.00005 0.00000 -0.00006 -0.00006 -1.25501 D65 -2.15114 0.00007 0.00000 0.00008 0.00008 -2.15106 D66 0.94451 0.00008 0.00000 0.00009 0.00009 0.94460 D67 -0.10292 -0.00009 0.00000 -0.00011 -0.00011 -0.10303 D68 2.99272 -0.00008 0.00000 -0.00010 -0.00010 2.99263 D69 0.00756 -0.00003 0.00000 -0.00003 -0.00003 0.00753 D70 -3.13260 -0.00006 0.00000 -0.00007 -0.00007 -3.13267 D71 3.13723 0.00002 0.00000 0.00002 0.00002 3.13725 D72 -0.00293 -0.00002 0.00000 -0.00002 -0.00002 -0.00295 D73 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D74 0.00328 -0.00004 0.00000 -0.00004 -0.00004 0.00323 D75 0.00471 -0.00004 0.00000 -0.00005 -0.00005 0.00466 D76 -3.12672 -0.00008 0.00000 -0.00009 -0.00009 -3.12681 D77 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D78 0.00318 -0.00001 0.00000 -0.00002 -0.00002 0.00316 D79 0.00046 0.00004 0.00000 0.00004 0.00004 0.00051 D80 -3.13980 0.00002 0.00000 0.00002 0.00002 -3.13978 D81 -0.00400 0.00007 0.00000 0.00009 0.00009 -0.00391 D82 -3.13927 -0.00003 0.00000 -0.00004 -0.00004 -3.13930 D83 3.12733 0.00011 0.00000 0.00013 0.00013 3.12746 D84 -0.00794 0.00001 0.00000 0.00001 0.00001 -0.00793 D85 -0.00293 0.00014 0.00000 0.00016 0.00016 -0.00277 D86 -3.13860 -0.00006 0.00000 -0.00007 -0.00007 -3.13867 D87 3.13942 0.00015 0.00000 0.00017 0.00017 3.13959 D88 0.00376 -0.00006 0.00000 -0.00007 -0.00007 0.00369 D89 -3.10006 -0.00005 0.00000 -0.00006 -0.00006 -3.10012 D90 0.03836 0.00003 0.00000 0.00004 0.00004 0.03840 D91 0.04073 -0.00006 0.00000 -0.00007 -0.00007 0.04066 D92 -3.10403 0.00002 0.00000 0.00003 0.00003 -3.10400 D93 3.13972 0.00006 0.00000 0.00007 0.00007 3.13979 D94 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D95 -0.00321 0.00008 0.00000 0.00009 0.00009 -0.00312 D96 3.14069 0.00002 0.00000 0.00002 0.00002 3.14071 D97 -3.13799 -0.00011 0.00000 -0.00013 -0.00013 -3.13813 D98 0.00128 -0.00005 0.00000 -0.00006 -0.00006 0.00122 D99 -0.00266 -0.00001 0.00000 -0.00001 -0.00001 -0.00267 D100 3.13661 0.00005 0.00000 0.00006 0.00006 3.13668 D101 3.14141 0.00003 0.00000 0.00004 0.00004 3.14145 D102 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D103 0.00294 -0.00005 0.00000 -0.00006 -0.00006 0.00288 D104 -3.13449 -0.00008 0.00000 -0.00009 -0.00009 -3.13458 D105 -3.14144 -0.00002 0.00000 -0.00002 -0.00002 -3.14146 D106 0.00357 -0.00010 0.00000 -0.00011 -0.00011 0.00345 D107 -0.00292 0.00006 0.00000 0.00007 0.00007 -0.00285 D108 -3.14110 -0.00002 0.00000 -0.00002 -0.00002 -3.14112 D109 -0.00138 0.00002 0.00000 0.00002 0.00002 -0.00136 D110 -3.14029 -0.00001 0.00000 -0.00002 -0.00002 -3.14031 D111 3.13613 0.00005 0.00000 0.00005 0.00005 3.13618 D112 -0.00278 0.00002 0.00000 0.00002 0.00002 -0.00276 D113 0.00133 -0.00004 0.00000 -0.00005 -0.00005 0.00128 D114 -3.13964 -0.00004 0.00000 -0.00005 -0.00005 -3.13969 D115 3.13949 0.00004 0.00000 0.00004 0.00004 3.13953 D116 -0.00149 0.00004 0.00000 0.00004 0.00004 -0.00144 D117 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00027 D118 3.14139 -0.00001 0.00000 -0.00001 -0.00001 3.14138 D119 3.13864 0.00004 0.00000 0.00004 0.00004 3.13868 D120 -0.00288 0.00002 0.00000 0.00002 0.00002 -0.00285 D121 0.00030 0.00001 0.00000 0.00001 0.00001 0.00030 D122 -3.14137 0.00002 0.00000 0.00003 0.00003 -3.14134 D123 3.14127 0.00001 0.00000 0.00001 0.00001 3.14128 D124 -0.00039 0.00002 0.00000 0.00003 0.00003 -0.00036 Item Value Threshold Converged? Maximum Force 0.043021 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044889 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-2.320456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748033 -1.718984 2.550366 2 9 0 -3.591519 -1.143575 1.743939 3 9 0 -7.057994 -1.221017 -1.416989 4 8 0 -0.923286 0.299401 -1.308052 5 7 0 -2.150236 2.078171 0.709423 6 7 0 1.555556 -1.009139 0.217851 7 7 0 -1.851780 2.793336 -0.409444 8 7 0 -3.391564 3.882381 0.824676 9 7 0 8.715378 0.922401 -1.621576 10 6 0 -1.592320 -0.202924 -0.162773 11 6 0 -0.893269 -1.555225 0.233922 12 6 0 -1.461529 0.822689 0.996604 13 6 0 -3.078057 -0.474180 -0.486554 14 6 0 -0.815899 -2.525424 -0.958499 15 6 0 0.478232 -1.370889 0.843782 16 6 0 -3.998583 -0.928538 0.458961 17 6 0 -3.575200 -0.284568 -1.780605 18 6 0 2.663581 -0.969976 1.044888 19 6 0 -5.331288 -1.186321 0.183115 20 6 0 -4.906497 -0.526458 -2.111745 21 6 0 -3.065581 2.749132 1.431671 22 6 0 2.411896 -1.326947 2.346389 23 6 0 -5.757672 -0.974689 -1.117103 24 6 0 3.967174 -0.567070 0.486970 25 6 0 -2.626219 3.860959 -0.297069 26 6 0 5.132788 -0.558241 1.272629 27 6 0 4.065682 -0.183388 -0.860716 28 6 0 6.352612 -0.177662 0.736888 29 6 0 5.281551 0.199515 -1.407978 30 6 0 6.436297 0.205433 -0.611706 31 6 0 7.691184 0.598795 -1.168602 32 1 0 -1.522897 -2.007238 1.001900 33 1 0 -0.405434 1.044183 1.153438 34 1 0 -1.880996 0.429636 1.919744 35 1 0 -0.187613 -2.117349 -1.749093 36 1 0 -1.810471 -2.721316 -1.362796 37 1 0 -0.388779 -3.475749 -0.631551 38 1 0 -1.095192 1.257290 -1.363921 39 1 0 -2.891745 0.053456 -2.547194 40 1 0 -6.003351 -1.536153 0.955197 41 1 0 -5.273163 -0.376243 -3.118852 42 1 0 -3.459805 2.383210 2.366977 43 1 0 3.090739 -1.377357 3.182389 44 1 0 -2.634299 4.640470 -1.043486 45 1 0 5.094902 -0.854146 2.313289 46 1 0 3.175569 -0.185823 -1.474838 47 1 0 7.241463 -0.177431 1.355130 48 1 0 5.341203 0.494379 -2.448216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451195 0.000000 3 F 8.770515 4.691899 0.000000 4 O 4.664180 4.303056 6.321248 0.000000 5 N 5.119319 3.677930 6.284294 2.956287 0.000000 6 N 2.568385 5.370233 8.769882 3.191444 4.848301 7 N 5.990037 4.812798 6.650928 2.808791 1.361030 8 N 7.175624 5.113244 6.671765 4.845479 2.193024 9 N 9.373398 12.924962 15.919653 9.663864 11.172776 10 C 3.890607 2.918420 5.699400 1.418309 2.505073 11 C 2.843696 3.119320 6.390699 2.412099 3.873968 12 C 3.708969 2.993587 6.428264 2.423834 1.460487 13 C 5.040971 2.384708 4.154921 2.432349 2.967441 14 C 3.925350 4.112997 6.393390 2.848395 5.074988 15 C 1.762497 4.174305 7.869450 3.063414 4.338537 16 C 5.246822 1.364958 3.600657 3.753348 3.538279 17 C 6.285317 3.627750 3.624777 2.756261 3.716624 18 C 2.548883 6.296434 10.031594 4.473618 5.707589 19 C 6.545667 2.337690 2.354369 4.884816 4.588354 20 C 7.425034 4.120231 2.365171 4.146557 4.726527 21 C 5.979900 3.940469 6.310017 4.254020 1.345246 22 C 1.721551 6.036353 10.190831 5.208012 5.923473 23 C 7.505232 3.592535 1.356999 5.003105 5.066532 24 C 3.993417 7.684150 11.207454 5.281048 6.668545 25 C 7.115422 5.490253 6.835300 4.075139 2.101885 26 C 4.712325 8.756613 12.501538 6.638636 7.765971 27 C 5.000033 8.144870 11.185807 5.032196 6.798355 28 C 6.088980 10.041558 13.622486 7.572851 8.797043 29 C 6.316797 9.511564 12.421045 6.206446 7.952623 30 C 6.786636 10.388743 13.593349 7.393050 8.887130 31 C 8.210370 11.782111 14.863097 8.620799 10.127640 32 H 2.763686 2.361298 6.091507 3.319035 4.143629 33 H 3.304087 3.909746 7.482966 2.623319 2.076202 34 H 3.453412 2.330620 6.376499 3.369396 2.062773 35 H 4.418086 4.973539 6.936558 2.564452 5.243909 36 H 4.781575 3.913209 5.458052 3.148782 5.238760 37 H 3.808302 4.619473 7.083725 3.872352 5.978877 38 H 5.251413 4.653450 6.457541 0.974794 2.466925 39 H 6.509582 4.509589 4.501030 2.338973 3.905748 40 H 6.939682 2.567716 2.615119 5.856502 5.288689 41 H 8.378412 5.202255 2.606838 4.759928 5.516567 42 H 5.879416 3.583816 6.344747 4.927679 2.134362 43 H 2.450395 6.839325 11.143407 6.252038 6.747152 44 H 8.049758 6.491624 7.352932 4.673589 3.142035 45 H 4.438402 8.709869 12.717800 7.117820 7.978903 46 H 4.944268 7.554554 10.285951 4.130844 6.185537 47 H 6.780089 10.882927 14.603020 8.601339 9.680325 48 H 7.140169 10.002529 12.559702 6.370386 8.282557 6 7 8 9 10 6 N 0.000000 7 N 5.144147 0.000000 8 N 6.983495 2.253888 0.000000 9 N 7.640509 10.799744 12.701326 0.000000 10 C 3.271694 3.017572 4.571877 10.471060 0.000000 11 C 2.509026 4.499182 6.013155 10.094929 1.573136 12 C 3.614534 2.452084 3.621644 10.508770 1.553430 13 C 4.717281 3.490897 4.560399 11.929955 1.544612 14 C 3.050692 5.446441 7.132583 10.157382 2.574882 15 C 1.297413 4.933588 6.524763 8.898750 2.581566 16 C 5.559954 4.383519 4.862835 13.015352 2.589048 17 C 5.553692 3.784673 4.917792 12.350723 2.560441 18 C 1.383200 6.055252 7.762644 6.878616 4.489934 19 C 6.889210 5.319377 5.464967 14.318255 3.881570 20 C 6.886083 4.821842 5.509579 13.707477 3.858359 21 C 6.078887 2.205668 1.326258 12.306513 3.664340 22 C 2.316246 6.538370 7.945619 7.780630 4.857270 23 C 7.434151 5.473097 5.741089 14.605568 4.342410 24 C 2.466526 6.779093 8.605968 5.404621 5.609166 25 C 6.439739 1.323708 1.358133 11.790728 4.195488 26 C 3.756654 7.927586 9.622077 4.837734 6.885761 27 C 2.854103 6.639344 8.659189 4.839561 5.700921 28 C 4.896172 8.800736 10.556545 3.514990 7.995748 29 C 4.241133 7.655677 9.683552 3.515587 6.997329 30 C 5.097547 8.685066 10.591034 2.593856 8.051521 31 C 6.492583 9.821430 11.729553 1.165709 9.372188 32 H 3.329836 5.014535 6.181500 10.967574 2.148681 33 H 2.989470 2.755731 4.132848 9.534398 2.167115 34 H 4.095901 3.318591 3.924594 11.183332 2.195528 35 H 2.852304 5.355272 7.272301 9.408485 2.855633 36 H 4.093914 5.596603 7.133983 11.141684 2.798203 37 H 3.253627 6.441361 8.079567 10.159210 3.518473 38 H 3.829513 1.960328 4.117571 9.819664 1.955024 39 H 5.343508 3.627457 5.126402 11.676350 2.727581 40 H 7.613048 6.151607 6.016559 15.143488 4.741788 41 H 7.626634 5.393791 6.101452 14.128255 4.724091 42 H 6.424999 3.234573 2.151944 12.894867 4.071268 43 H 3.358699 7.397597 8.674325 7.746194 5.873709 44 H 7.145903 2.103865 2.153643 11.957148 5.031882 45 H 4.116047 8.305046 9.832129 5.634459 7.160580 46 H 2.483443 5.940091 8.060105 5.651475 4.945157 47 H 5.857873 9.727602 11.394065 3.498975 8.963281 48 H 4.868224 7.821816 9.922279 3.500227 7.333705 11 12 13 14 15 11 C 0.000000 12 C 2.561070 0.000000 13 C 2.541858 2.548488 0.000000 14 C 1.539202 3.930538 3.089934 0.000000 15 C 1.512257 2.932203 3.901419 2.501188 0.000000 16 C 3.175902 3.129297 1.395639 3.832586 4.515044 17 C 3.586871 3.661490 1.399168 3.648429 4.949526 18 C 3.694775 4.498057 5.963014 4.305782 2.230902 19 C 4.453615 4.435416 2.456145 4.846155 5.849877 20 C 4.760937 4.832167 2.446870 4.696683 6.200283 21 C 4.968001 2.544297 3.750931 6.212482 5.466150 22 C 3.929216 4.631013 6.236374 4.772557 2.449248 23 C 5.081802 5.114213 2.797935 5.181800 6.548934 24 C 4.966325 5.626897 7.112781 5.366779 3.598077 25 C 5.711402 3.501596 4.362738 6.670879 6.189619 26 C 6.195663 6.743009 8.397604 6.650911 4.744386 27 C 5.260358 5.917085 7.159439 5.415213 4.145512 28 C 7.392797 7.882193 9.514319 7.731357 5.995295 29 C 6.625961 7.186063 8.437176 6.693745 5.532493 30 C 7.585350 8.083522 9.539417 7.757074 6.332597 31 C 8.961010 9.407997 10.844032 9.065062 7.743128 32 H 1.091118 2.830597 2.642780 2.147447 2.105815 33 H 2.800073 1.090410 3.483951 4.167835 2.590236 34 H 2.785188 1.087488 2.835508 4.260410 3.156824 35 H 2.178597 4.219662 3.556498 1.089178 2.779128 36 H 2.179573 4.271827 2.724738 1.091331 3.454099 37 H 2.166095 4.719985 4.032699 1.091991 2.712702 38 H 3.241005 2.427995 2.774800 3.814616 3.775836 39 H 3.783698 3.898172 2.135264 3.672017 4.988409 40 H 5.160770 5.118007 3.429836 5.616988 6.484647 41 H 5.640440 5.736111 3.428859 5.399379 7.054808 42 H 5.162199 2.882057 4.056235 6.491819 5.649912 43 H 4.959578 5.508268 7.234012 5.807482 3.506326 44 H 6.561218 4.484730 5.163984 7.393499 7.027521 45 H 6.377575 6.894362 8.647586 6.959550 4.872383 46 H 4.620667 5.350495 6.337799 4.655337 3.749134 47 H 8.326421 8.767603 10.486771 8.705575 6.886735 48 H 7.089668 7.632283 8.698861 7.017719 6.161572 16 17 18 19 20 16 C 0.000000 17 C 2.368461 0.000000 18 C 6.688008 6.882992 0.000000 19 C 1.385152 2.784457 8.044090 0.000000 20 C 2.755814 1.393024 8.213837 2.425335 0.000000 21 C 3.916876 4.447670 6.841393 4.709576 5.164713 22 C 6.694426 7.346016 1.372837 8.040922 8.606662 23 C 2.362309 2.383209 8.694350 1.384615 1.383735 24 C 7.974003 7.880933 1.474096 9.324011 9.246459 25 C 5.039270 4.504091 7.288399 5.746564 5.267081 26 C 9.175026 9.231803 2.513638 10.539374 10.594444 27 C 8.205435 7.696721 2.493177 9.507813 9.065471 28 C 10.382114 10.242590 3.785707 11.740425 11.619119 29 C 9.533040 8.877794 3.773331 10.820558 10.238099 30 C 10.550779 10.091407 4.284773 11.876227 11.464936 31 C 11.900939 11.317521 5.712913 13.213575 12.682953 32 H 2.754522 3.862884 4.313277 3.980974 4.830760 33 H 4.157480 4.519027 3.672529 5.493697 5.778227 34 H 2.909071 4.131948 4.835025 4.187088 5.130368 35 H 4.562047 3.851730 4.153565 5.572938 4.993027 36 H 3.364623 3.037527 5.374130 4.140315 3.868295 37 H 4.550624 4.653734 4.290250 5.507591 5.594557 38 H 4.065763 2.949813 4.989132 5.129236 4.273997 39 H 3.350578 1.081217 6.694185 3.865618 2.141295 40 H 2.152799 3.866134 8.685869 1.081740 3.410089 41 H 3.838011 2.163882 8.982268 3.400381 1.082253 42 H 3.859855 4.932828 7.105465 4.584021 5.533357 43 H 7.607692 8.382139 2.217507 8.942186 9.628483 44 H 5.927265 5.068001 7.994119 6.536802 5.744668 45 H 9.280922 9.604949 2.744737 10.646756 10.941494 46 H 7.467239 6.758412 2.688130 8.724472 8.114276 47 H 11.300704 11.262527 4.656327 12.667499 12.637800 48 H 9.884735 8.975228 4.638510 11.119835 10.303916 21 22 23 24 25 21 C 0.000000 22 C 6.888678 0.000000 23 C 5.254564 8.880411 0.000000 24 C 7.832579 2.540422 9.864676 0.000000 25 C 2.101842 7.699665 5.819101 7.980914 0.000000 26 C 8.841791 3.024421 11.157346 1.405700 9.066171 27 C 8.044229 3.785269 9.858508 1.404697 7.839386 28 C 9.886922 4.409149 12.277277 2.429900 9.899441 29 C 9.178169 4.965913 11.105306 2.430241 8.784824 30 C 10.046466 5.224397 12.261362 2.810769 9.777068 31 C 11.273570 6.628313 13.540688 4.238917 10.855878 32 H 5.018728 4.213436 4.846612 5.699133 6.110676 33 H 3.171853 3.870754 6.154482 4.707442 3.869119 34 H 2.649815 4.657954 5.120858 6.103061 4.152540 35 H 6.487111 4.914790 5.721071 4.966447 6.617805 36 H 6.269781 5.790570 4.323363 6.437669 6.717705 37 H 7.083171 4.618361 5.942733 5.355915 7.677584 38 H 3.731402 5.722268 5.175072 5.690486 3.203328 39 H 4.809185 7.347195 3.363894 7.525687 4.430648 40 H 5.217393 8.532032 2.161025 10.028446 6.488606 41 H 5.945473 9.478018 2.144734 9.920795 5.737826 42 H 1.078939 6.945686 5.356724 8.209664 3.158441 43 H 7.615327 1.078084 9.845921 2.947879 8.498835 44 H 3.144767 8.518532 6.425798 8.546356 1.079278 45 H 8.964059 2.724547 11.382464 2.165554 9.416044 46 H 7.484230 4.060436 8.975137 2.149576 7.171075 47 H 10.714746 5.062480 13.256134 3.409764 10.789324 48 H 9.529505 5.906464 11.274532 3.410271 8.912974 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385579 2.789699 0.000000 29 C 2.789620 1.387245 2.426909 0.000000 30 C 2.415172 2.415161 1.404447 1.402684 0.000000 31 C 3.720717 3.721676 2.454700 2.454191 1.428148 32 H 6.816966 6.166683 8.089575 7.548363 8.417150 33 H 5.766616 5.055158 6.880233 6.294134 7.115372 34 H 7.112512 6.593159 8.340280 7.901189 8.696889 35 H 6.314133 4.756042 7.260650 5.949452 7.110918 36 H 7.735192 6.420462 8.804248 7.670077 8.782891 37 H 6.528817 5.543860 7.628654 6.801695 7.754557 38 H 7.002519 5.381764 7.870341 6.464030 7.641698 39 H 8.908330 7.162827 9.813091 8.253601 9.527937 40 H 11.183500 10.320511 12.432337 11.659596 12.658324 41 H 11.296106 9.609911 12.250094 10.707968 11.988977 42 H 9.147807 8.581281 10.271260 9.768834 10.561633 43 H 2.913434 4.326982 4.249654 5.325191 5.300296 44 H 9.629050 8.257890 10.351266 9.083811 10.106023 45 H 1.082575 3.403457 2.127088 3.872063 3.387868 46 H 3.393814 1.081412 3.871098 2.141989 3.395648 47 H 2.144373 3.872415 1.082718 3.408535 2.159473 48 H 3.872484 2.146271 3.408735 1.082866 2.157658 31 32 33 34 35 31 C 0.000000 32 H 9.818441 0.000000 33 H 8.434777 3.253130 0.000000 34 H 10.059480 2.628502 1.772618 0.000000 35 H 8.354032 3.059914 4.297373 4.776510 0.000000 36 H 10.066891 2.486845 4.741787 4.550664 1.774168 37 H 9.065105 2.472026 4.859655 4.897740 1.770486 38 H 8.813181 4.054279 2.618831 3.476342 3.515714 39 H 10.686267 4.326231 4.567052 4.595287 3.558327 40 H 14.021727 4.505394 6.167180 4.667814 6.440015 41 H 13.146424 5.805621 6.630600 6.127290 5.547117 42 H 11.833386 4.989096 3.548923 2.551295 6.921294 43 H 6.633279 5.141685 4.712083 5.438534 5.967806 44 H 11.089021 7.043495 4.767347 5.203779 7.221653 45 H 4.579878 6.844313 5.933178 7.103952 6.782594 46 H 4.593494 5.614924 4.609157 6.121342 3.888059 47 H 2.678432 8.960300 7.746487 9.160054 8.281947 48 H 2.677821 8.079435 6.804266 8.440583 6.154486 36 37 38 39 40 36 H 0.000000 37 H 1.767795 0.000000 38 H 4.042392 4.841182 0.000000 39 H 3.204889 4.731788 2.465148 0.000000 40 H 4.935377 6.148433 6.105052 4.947292 0.000000 41 H 4.535783 6.296889 4.817017 2.486480 4.298423 42 H 6.533582 7.262904 4.558365 5.468046 4.881000 43 H 6.818123 5.572831 6.718059 8.406276 9.364192 44 H 7.414616 8.431196 3.730608 4.834057 7.314090 45 H 8.042642 6.753935 7.503152 9.393326 11.201820 46 H 5.594808 4.923345 4.509354 6.165996 9.590675 47 H 9.787542 8.546719 8.885464 10.861094 13.320330 48 H 7.916140 7.203811 6.571523 8.245341 12.016872 41 42 43 44 45 41 H 0.000000 42 H 6.402903 0.000000 43 H 10.519635 7.597130 0.000000 44 H 6.036402 4.172283 9.319245 0.000000 45 H 11.714662 9.146932 2.246275 10.059785 0.000000 46 H 8.609304 8.086263 4.807984 7.565297 4.298883 47 H 13.291798 11.049790 4.691184 11.247053 2.446168 48 H 10.671106 10.208404 6.345999 9.097910 4.954908 46 47 48 46 H 0.000000 47 H 4.953815 0.000000 48 H 2.469841 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2677756 0.0616225 0.0587205 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 3071.3622319649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000438 0.000144 -0.000202 Rot= 1.000000 -0.000010 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2276 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 590. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82459847 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000063820 -0.000186983 -0.000042711 2 9 0.000008641 0.000001666 -0.000009589 3 9 -0.000023598 0.000106525 0.000026098 4 8 0.000440660 0.000091821 0.000240205 5 7 0.000930023 0.000614336 0.000564654 6 7 0.000009968 -0.000059445 -0.000016781 7 7 0.000028167 0.000032705 0.000025618 8 7 -0.000092372 -0.000061437 -0.000056157 9 7 -0.016941605 -0.005447173 0.007455132 10 6 -0.000680178 -0.000350677 0.000581483 11 6 -0.000027865 0.000629547 -0.000666534 12 6 -0.000234024 -0.000117154 -0.000439804 13 6 0.000057383 -0.000014803 -0.000170260 14 6 0.000090625 -0.000277268 0.000225216 15 6 -0.000026893 -0.000133786 0.000174573 16 6 0.000003822 -0.000026468 0.000015949 17 6 -0.000010070 0.000075677 0.000022717 18 6 0.000009702 0.000060891 -0.000018537 19 6 -0.000025726 0.000125752 0.000038680 20 6 0.000055255 -0.000240885 -0.000054183 21 6 -0.000621364 -0.000428473 -0.000387214 22 6 -0.000097268 0.000372463 0.000115127 23 6 0.000015864 -0.000057689 -0.000017634 24 6 0.000013294 -0.000428441 -0.000076395 25 6 -0.000001999 -0.000000577 0.000007424 26 6 0.000105470 0.000043744 0.000001658 27 6 0.000009258 0.000364656 0.000014014 28 6 -0.000018674 -0.000147813 0.000234169 29 6 -0.000226749 -0.000026461 -0.000154631 30 6 0.000522858 0.000081773 -0.000246131 31 6 0.016508041 0.005414514 -0.007235782 32 1 0.000231769 -0.000204996 0.000084645 33 1 0.000039744 -0.000117635 -0.000123487 34 1 0.000141022 0.000139034 0.000131601 35 1 -0.000063891 0.000028237 -0.000042898 36 1 0.000012120 0.000109617 -0.000089675 37 1 -0.000038296 -0.000002680 0.000016804 38 1 -0.000315134 -0.000069321 -0.000217916 39 1 -0.000034583 0.000122750 0.000024457 40 1 0.000006880 -0.000047720 -0.000015836 41 1 -0.000008748 0.000036839 0.000008991 42 1 0.000132849 0.000085268 0.000092584 43 1 0.000023835 -0.000092566 -0.000023045 44 1 0.000019043 0.000011896 0.000015630 45 1 -0.000002962 0.000075703 0.000013545 46 1 0.000026336 -0.000094722 -0.000032974 47 1 -0.000014695 0.000027234 0.000001373 48 1 0.000000247 -0.000017472 0.000005827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016941605 RMS 0.002255949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019294517 RMS 0.001199117 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 -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00316450 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33064 0.00001 0.00000 0.00004 0.00004 3.33067 R2 3.25326 -0.00003 0.00000 -0.00008 -0.00008 3.25318 R3 2.57940 -0.00001 0.00000 -0.00002 -0.00002 2.57938 R4 2.56436 -0.00000 0.00000 -0.00001 -0.00001 2.56435 R5 2.68021 0.00005 0.00000 0.00013 0.00013 2.68034 R6 1.84209 -0.00000 0.00000 -0.00000 -0.00000 1.84209 R7 2.57197 0.00000 0.00000 0.00000 0.00000 2.57198 R8 2.75992 -0.00001 0.00000 -0.00003 -0.00003 2.75989 R9 2.54215 0.00000 0.00000 0.00001 0.00001 2.54215 R10 2.45175 -0.00002 0.00000 -0.00005 -0.00005 2.45170 R11 2.61387 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50626 -0.00000 0.00000 -0.00001 -0.00001 2.50626 R14 2.56650 0.00000 0.00000 0.00000 0.00000 2.56650 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97280 -0.00006 0.00000 -0.00017 -0.00017 2.97263 R17 2.93556 -0.00000 0.00000 -0.00001 -0.00001 2.93555 R18 2.91889 -0.00003 0.00000 -0.00008 -0.00008 2.91882 R19 2.90867 0.00000 0.00000 0.00000 0.00000 2.90867 R20 2.85775 0.00001 0.00000 0.00004 0.00004 2.85779 R21 2.06191 0.00001 0.00000 0.00003 0.00003 2.06194 R22 2.06058 -0.00000 0.00000 -0.00001 -0.00001 2.06057 R23 2.05505 0.00001 0.00000 0.00002 0.00002 2.05507 R24 2.63738 0.00000 0.00000 0.00001 0.00001 2.63738 R25 2.64404 -0.00000 0.00000 -0.00001 -0.00001 2.64403 R26 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 R27 2.06232 0.00000 0.00000 0.00001 0.00001 2.06232 R28 2.06356 -0.00001 0.00000 -0.00002 -0.00002 2.06355 R29 2.61756 -0.00000 0.00000 -0.00001 -0.00001 2.61755 R30 2.63243 0.00000 0.00000 0.00000 0.00000 2.63244 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59429 0.00001 0.00000 0.00003 0.00003 2.59432 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61654 0.00000 0.00000 0.00001 0.00001 2.61655 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65639 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65402 0.00018 0.00000 0.00047 0.00047 2.65449 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65069 0.00019 0.00000 0.00049 0.00049 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55904 0.00000 0.00000 0.00001 0.00001 1.55905 A2 1.88717 0.00001 0.00000 0.00002 0.00002 1.88719 A3 2.10591 0.00003 0.00000 0.00007 0.00007 2.10598 A4 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A5 2.27057 -0.00002 0.00000 -0.00005 -0.00005 2.27053 A6 1.96557 -0.00002 0.00000 -0.00004 -0.00004 1.96554 A7 1.79848 -0.00000 0.00000 -0.00001 -0.00001 1.79847 A8 1.79879 -0.00000 0.00000 -0.00000 -0.00000 1.79879 A9 1.87388 -0.00008 0.00000 -0.00022 -0.00022 1.87366 A10 1.90616 -0.00008 0.00000 -0.00020 -0.00020 1.90596 A11 1.92481 -0.00002 0.00000 -0.00004 -0.00004 1.92477 A12 1.91976 0.00006 0.00000 0.00014 0.00014 1.91991 A13 1.90639 0.00006 0.00000 0.00016 0.00016 1.90655 A14 1.93197 0.00005 0.00000 0.00014 0.00014 1.93211 A15 1.94854 0.00007 0.00000 0.00017 0.00017 1.94871 A16 1.98222 0.00004 0.00000 0.00010 0.00010 1.98232 A17 1.85165 0.00007 0.00000 0.00019 0.00019 1.85184 A18 1.92161 0.00001 0.00000 0.00003 0.00003 1.92165 A19 1.88931 -0.00007 0.00000 -0.00019 -0.00019 1.88912 A20 1.86501 -0.00013 0.00000 -0.00034 -0.00034 1.86468 A21 1.96177 0.00001 0.00000 0.00002 0.00002 1.96179 A22 1.88640 0.00004 0.00000 0.00010 0.00010 1.88649 A23 1.87101 -0.00002 0.00000 -0.00005 -0.00005 1.87096 A24 1.89970 -0.00001 0.00000 -0.00003 -0.00003 1.89966 A25 1.94168 0.00002 0.00000 0.00005 0.00005 1.94174 A26 1.90171 -0.00003 0.00000 -0.00009 -0.00009 1.90162 A27 2.15267 -0.00004 0.00000 -0.00012 -0.00012 2.15256 A28 2.10812 0.00003 0.00000 0.00009 0.00009 2.10821 A29 2.02233 0.00001 0.00000 0.00003 0.00003 2.02235 A30 1.93388 0.00001 0.00000 0.00002 0.00002 1.93390 A31 1.93299 -0.00002 0.00000 -0.00005 -0.00005 1.93295 A32 1.91374 0.00001 0.00000 0.00002 0.00002 1.91376 A33 1.90080 -0.00006 0.00000 -0.00017 -0.00017 1.90063 A34 1.89416 0.00003 0.00000 0.00009 0.00009 1.89425 A35 1.88722 0.00004 0.00000 0.00009 0.00009 1.88731 A36 1.97697 0.00000 0.00000 0.00001 0.00001 1.97698 A37 2.10046 -0.00001 0.00000 -0.00003 -0.00003 2.10043 A38 2.20496 0.00001 0.00000 0.00002 0.00002 2.20498 A39 2.08561 -0.00001 0.00000 -0.00003 -0.00003 2.08557 A40 2.03207 0.00001 0.00000 0.00004 0.00004 2.03211 A41 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16550 A42 2.13636 -0.00001 0.00000 -0.00003 -0.00003 2.13633 A43 2.06407 0.00001 0.00000 0.00003 0.00003 2.06410 A44 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08271 A45 1.99613 0.00002 0.00000 0.00005 0.00005 1.99618 A46 2.08271 -0.00001 0.00000 -0.00003 -0.00003 2.08268 A47 2.20435 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04300 -0.00001 0.00000 -0.00002 -0.00002 2.04298 A49 2.11274 0.00001 0.00000 0.00002 0.00002 2.11277 A50 2.12745 -0.00000 0.00000 -0.00001 -0.00001 2.12744 A51 2.06377 0.00000 0.00000 0.00001 0.00001 2.06378 A52 2.11869 -0.00000 0.00000 -0.00000 -0.00000 2.11869 A53 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A54 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A55 2.14704 0.00000 0.00000 0.00001 0.00001 2.14704 A56 2.21022 -0.00000 0.00000 -0.00000 -0.00000 2.21022 A57 1.92701 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10139 0.00001 0.00000 0.00003 0.00003 2.10142 A59 2.25477 0.00000 0.00000 0.00001 0.00001 2.25477 A60 2.06560 -0.00000 0.00000 -0.00001 -0.00001 2.06559 A61 2.08218 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A62 2.13540 0.00000 0.00000 0.00001 0.00001 2.13541 A63 2.12172 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09416 -0.00003 0.00000 -0.00009 -0.00009 2.09407 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99603 0.00000 0.00000 0.00001 0.00001 1.99604 A67 2.12727 -0.00000 0.00000 -0.00001 -0.00001 2.12726 A68 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A69 2.11254 0.00001 0.00000 0.00001 0.00001 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11220 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07890 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09362 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09296 -0.00005 0.00000 -0.00013 -0.00013 2.09283 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09662 -0.00001 0.00000 -0.00002 -0.00002 2.09659 A83 2.09805 -0.00003 0.00000 -0.00007 -0.00007 2.09799 A84 3.14076 0.00004 0.00000 0.00010 0.00010 3.14087 A85 3.13858 0.00018 0.00000 0.00047 0.00047 3.13904 D1 0.00717 0.00012 0.00000 0.00031 0.00031 0.00748 D2 3.10848 0.00013 0.00000 0.00034 0.00034 3.10882 D3 -0.00223 -0.00014 0.00000 -0.00035 -0.00035 -0.00259 D4 3.13424 0.00004 0.00000 0.00010 0.00010 3.13434 D5 -2.76856 -0.00021 0.00000 -0.00055 -0.00055 -2.76911 D6 -0.68753 -0.00024 0.00000 -0.00062 -0.00062 -0.68814 D7 1.43925 -0.00023 0.00000 -0.00060 -0.00060 1.43865 D8 -3.10402 -0.00016 0.00000 -0.00041 -0.00041 -3.10443 D9 -0.00990 0.00005 0.00000 0.00014 0.00014 -0.00976 D10 -0.98076 -0.00008 0.00000 -0.00020 -0.00020 -0.98096 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3.13818 0.00001 0.00000 0.00003 0.00003 3.13821 D30 -0.92188 -0.00005 0.00000 -0.00012 -0.00012 -0.92200 D31 1.26339 0.00005 0.00000 0.00014 0.00014 1.26353 D32 -2.97644 -0.00004 0.00000 -0.00010 -0.00010 -2.97654 D33 -2.99417 0.00006 0.00000 0.00016 0.00016 -2.99400 D34 -0.80889 0.00016 0.00000 0.00042 0.00042 -0.80847 D35 1.23446 0.00007 0.00000 0.00019 0.00019 1.23465 D36 1.16531 -0.00008 0.00000 -0.00021 -0.00021 1.16511 D37 -2.93260 0.00002 0.00000 0.00005 0.00005 -2.93255 D38 -0.88925 -0.00007 0.00000 -0.00018 -0.00018 -0.88943 D39 1.13792 0.00001 0.00000 0.00003 0.00003 1.13796 D40 -0.95119 -0.00003 0.00000 -0.00008 -0.00008 -0.95126 D41 -3.04683 0.00001 0.00000 0.00002 0.00002 -3.04681 D42 -3.09291 -0.00010 0.00000 -0.00026 -0.00026 -3.09317 D43 1.10117 -0.00014 0.00000 -0.00037 -0.00037 1.10079 D44 -0.99447 -0.00011 0.00000 -0.00028 -0.00028 -0.99475 D45 -0.98452 0.00005 0.00000 0.00013 0.00013 -0.98439 D46 -3.07363 0.00001 0.00000 0.00002 0.00002 -3.07361 D47 1.11391 0.00004 0.00000 0.00011 0.00011 1.11403 D48 -3.10059 -0.00001 0.00000 -0.00003 -0.00003 -3.10062 D49 0.05344 -0.00006 0.00000 -0.00015 -0.00015 0.05329 D50 1.12715 0.00006 0.00000 0.00016 0.00016 1.12731 D51 -2.00201 0.00002 0.00000 0.00004 0.00004 -2.00197 D52 -0.98916 -0.00008 0.00000 -0.00021 -0.00022 -0.98938 D53 2.16486 -0.00013 0.00000 -0.00033 -0.00033 2.16453 D54 1.11846 -0.00002 0.00000 -0.00004 -0.00004 1.11842 D55 -0.99295 0.00007 0.00000 0.00019 0.00019 -0.99276 D56 -3.07426 0.00004 0.00000 0.00009 0.00009 -3.07416 D57 -1.10005 -0.00013 0.00000 -0.00032 -0.00032 -1.10038 D58 3.07172 -0.00004 0.00000 -0.00009 -0.00009 3.07163 D59 0.99042 -0.00007 0.00000 -0.00019 -0.00019 0.99023 D60 -3.13294 0.00007 0.00000 0.00017 0.00017 -3.13277 D61 1.03884 0.00015 0.00000 0.00040 0.00040 1.03924 D62 -1.04247 0.00012 0.00000 0.00030 0.00030 -1.04217 D63 1.93252 -0.00006 0.00000 -0.00017 -0.00017 1.93236 D64 -1.25501 -0.00005 0.00000 -0.00013 -0.00013 -1.25514 D65 -2.15106 0.00006 0.00000 0.00016 0.00016 -2.15090 D66 0.94460 0.00008 0.00000 0.00020 0.00020 0.94479 D67 -0.10303 -0.00009 0.00000 -0.00024 -0.00024 -0.10326 D68 2.99263 -0.00008 0.00000 -0.00020 -0.00020 2.99243 D69 0.00753 -0.00003 0.00000 -0.00007 -0.00007 0.00746 D70 -3.13267 -0.00006 0.00000 -0.00016 -0.00016 -3.13283 D71 3.13725 0.00002 0.00000 0.00004 0.00004 3.13730 D72 -0.00295 -0.00002 0.00000 -0.00004 -0.00004 -0.00300 D73 3.13471 0.00000 0.00000 0.00001 0.00001 3.13472 D74 0.00323 -0.00003 0.00000 -0.00009 -0.00009 0.00314 D75 0.00466 -0.00004 0.00000 -0.00010 -0.00010 0.00456 D76 -3.12681 -0.00008 0.00000 -0.00020 -0.00020 -3.12701 D77 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13973 D78 0.00316 -0.00001 0.00000 -0.00003 -0.00003 0.00313 D79 0.00051 0.00004 0.00000 0.00010 0.00010 0.00060 D80 -3.13978 0.00002 0.00000 0.00005 0.00005 -3.13973 D81 -0.00391 0.00007 0.00000 0.00019 0.00019 -0.00372 D82 -3.13930 -0.00003 0.00000 -0.00008 -0.00008 -3.13938 D83 3.12746 0.00011 0.00000 0.00029 0.00029 3.12775 D84 -0.00793 0.00001 0.00000 0.00002 0.00002 -0.00791 D85 -0.00277 0.00013 0.00000 0.00034 0.00034 -0.00243 D86 -3.13867 -0.00006 0.00000 -0.00016 -0.00016 -3.13883 D87 3.13959 0.00014 0.00000 0.00036 0.00036 3.13995 D88 0.00369 -0.00006 0.00000 -0.00014 -0.00014 0.00355 D89 -3.10012 -0.00005 0.00000 -0.00014 -0.00014 -3.10027 D90 0.03840 0.00003 0.00000 0.00007 0.00007 0.03847 D91 0.04066 -0.00006 0.00000 -0.00016 -0.00016 0.04050 D92 -3.10400 0.00002 0.00000 0.00005 0.00005 -3.10395 D93 3.13979 0.00006 0.00000 0.00015 0.00015 3.13995 D94 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D95 -0.00312 0.00008 0.00000 0.00019 0.00019 -0.00292 D96 3.14071 0.00002 0.00000 0.00004 0.00004 3.14075 D97 -3.13813 -0.00011 0.00000 -0.00029 -0.00029 -3.13841 D98 0.00122 -0.00005 0.00000 -0.00013 -0.00013 0.00108 D99 -0.00267 -0.00001 0.00000 -0.00002 -0.00002 -0.00269 D100 3.13668 0.00005 0.00000 0.00013 0.00013 3.13681 D101 3.14145 0.00003 0.00000 0.00009 0.00009 3.14154 D102 0.00398 0.00000 0.00000 0.00001 0.00001 0.00399 D103 0.00288 -0.00005 0.00000 -0.00012 -0.00012 0.00276 D104 -3.13458 -0.00008 0.00000 -0.00020 -0.00020 -3.13479 D105 -3.14146 -0.00002 0.00000 -0.00005 -0.00005 -3.14151 D106 0.00345 -0.00010 0.00000 -0.00025 -0.00025 0.00320 D107 -0.00285 0.00006 0.00000 0.00015 0.00015 -0.00269 D108 -3.14112 -0.00002 0.00000 -0.00004 -0.00004 -3.14116 D109 -0.00136 0.00002 0.00000 0.00004 0.00004 -0.00132 D110 -3.14031 -0.00001 0.00000 -0.00004 -0.00004 -3.14034 D111 3.13618 0.00005 0.00000 0.00012 0.00012 3.13630 D112 -0.00276 0.00002 0.00000 0.00004 0.00004 -0.00272 D113 0.00128 -0.00004 0.00000 -0.00010 -0.00010 0.00118 D114 -3.13969 -0.00004 0.00000 -0.00010 -0.00010 -3.13979 D115 3.13953 0.00004 0.00000 0.00009 0.00009 3.13963 D116 -0.00144 0.00004 0.00000 0.00010 0.00010 -0.00135 D117 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00025 D118 3.14138 -0.00001 0.00000 -0.00003 -0.00003 3.14135 D119 3.13868 0.00003 0.00000 0.00009 0.00009 3.13877 D120 -0.00285 0.00002 0.00000 0.00005 0.00005 -0.00281 D121 0.00030 0.00001 0.00000 0.00002 0.00002 0.00032 D122 -3.14134 0.00002 0.00000 0.00006 0.00006 -3.14128 D123 3.14128 0.00001 0.00000 0.00002 0.00002 3.14130 D124 -0.00036 0.00002 0.00000 0.00006 0.00006 -0.00031 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.044414 0.001800 NO RMS Displacement 0.003165 0.001200 NO Predicted change in Energy=-7.468486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748882 -1.719193 2.549791 2 9 0 -3.590541 -1.143816 1.743955 3 9 0 -7.057766 -1.220413 -1.416188 4 8 0 -0.922888 0.299421 -1.308237 5 7 0 -2.149405 2.078210 0.709261 6 7 0 1.556272 -1.008982 0.217334 7 7 0 -1.851063 2.793447 -0.409594 8 7 0 -3.391501 3.881910 0.824236 9 7 0 8.691875 0.915369 -1.611680 10 6 0 -1.591833 -0.202993 -0.162861 11 6 0 -0.892532 -1.555180 0.233432 12 6 0 -1.460720 0.822723 0.996384 13 6 0 -3.077558 -0.474189 -0.486547 14 6 0 -0.815289 -2.525402 -0.958981 15 6 0 0.479015 -1.370873 0.843243 16 6 0 -3.997905 -0.928628 0.459107 17 6 0 -3.574940 -0.284344 -1.780466 18 6 0 2.664241 -0.969669 1.044416 19 6 0 -5.330695 -1.186233 0.183527 20 6 0 -4.906301 -0.526212 -2.111373 21 6 0 -3.065198 2.748794 1.431298 22 6 0 2.412575 -1.326538 2.345966 23 6 0 -5.757316 -0.974434 -1.116590 24 6 0 3.967751 -0.566757 0.486519 25 6 0 -2.625891 3.860801 -0.297335 26 6 0 5.133355 -0.557630 1.272365 27 6 0 4.066142 -0.183121 -0.861288 28 6 0 6.353066 -0.176984 0.736781 29 6 0 5.281800 0.199848 -1.408610 30 6 0 6.436695 0.206014 -0.612102 31 6 0 7.690948 0.599362 -1.168760 32 1 0 -1.521759 -2.007542 1.001556 33 1 0 -0.404565 1.044063 1.153005 34 1 0 -1.880002 0.429837 1.919689 35 1 0 -0.187297 -2.117241 -1.749770 36 1 0 -1.809930 -2.721292 -1.363116 37 1 0 -0.388024 -3.475679 -0.632111 38 1 0 -1.095232 1.257215 -1.364352 39 1 0 -2.891681 0.053929 -2.547118 40 1 0 -6.002643 -1.536093 0.955697 41 1 0 -5.273194 -0.375751 -3.118359 42 1 0 -3.459411 2.382762 2.366566 43 1 0 3.091441 -1.376942 3.181952 44 1 0 -2.634095 4.640324 -1.043738 45 1 0 5.095405 -0.853311 2.313077 46 1 0 3.176039 -0.185863 -1.475415 47 1 0 7.241854 -0.176474 1.355086 48 1 0 5.341420 0.494568 -2.448874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450958 0.000000 3 F 8.770492 4.691910 0.000000 4 O 4.664119 4.302927 6.321256 0.000000 5 N 5.119365 3.678168 6.284143 2.956135 0.000000 6 N 2.568391 5.370143 8.770106 3.191476 4.848174 7 N 5.990125 4.813065 6.650869 2.808778 1.361032 8 N 7.175840 5.113064 6.670435 4.845175 2.193024 9 N 9.346116 12.897995 15.894998 9.639250 11.147749 10 C 3.890539 2.918206 5.699333 1.418377 2.505070 11 C 2.843705 3.119320 6.390887 2.411890 3.873974 12 C 3.709010 2.993706 6.428207 2.423714 1.460471 13 C 5.040936 2.384678 4.154893 2.432334 2.967518 14 C 3.925313 4.112987 6.393790 2.848365 5.075051 15 C 1.762516 4.174221 7.869608 3.063345 4.338516 16 C 5.246708 1.364949 3.600642 3.753311 3.538446 17 C 6.285329 3.627737 3.624776 2.756295 3.716524 18 C 2.548831 6.296187 10.031693 4.473596 5.707283 19 C 6.545572 2.337706 2.354364 4.884802 4.588419 20 C 7.425008 4.120219 2.365164 4.146597 4.726464 21 C 5.980062 3.940324 6.308992 4.253701 1.345249 22 C 1.721510 6.035993 10.190801 5.207903 5.923071 23 C 7.505174 3.592537 1.356995 5.003111 5.066496 24 C 3.993284 7.683874 11.207569 5.281076 6.668213 25 C 7.115586 5.490319 6.834624 4.074994 2.101881 26 C 4.712181 8.756276 12.501641 6.638684 7.765522 27 C 4.999919 8.144631 11.185938 5.032199 6.798034 28 C 6.088702 10.041139 13.622571 7.572884 8.796515 29 C 6.316566 9.511179 12.421034 6.206299 7.952134 30 C 6.786399 10.388383 13.593444 7.393023 8.886632 31 C 8.209482 11.781111 14.862617 8.620185 10.126525 32 H 2.763330 2.361576 6.091998 3.319016 4.144002 33 H 3.304094 3.909793 7.482893 2.623140 2.076255 34 H 3.453461 2.330925 6.376570 3.369360 2.062728 35 H 4.418269 4.973504 6.936780 2.564430 5.243903 36 H 4.781482 3.913169 5.458501 3.148739 5.238817 37 H 3.808189 4.619457 7.084240 3.872287 5.978915 38 H 5.251693 4.653288 6.457023 0.974793 2.466816 39 H 6.509697 4.509580 4.501024 2.339067 3.905469 40 H 6.939579 2.567775 2.615106 5.856485 5.288795 41 H 8.378435 5.202244 2.606825 4.759996 5.516399 42 H 5.879570 3.583517 6.343521 4.927316 2.134368 43 H 2.450376 6.838938 11.143330 6.251946 6.746758 44 H 8.049935 6.491710 7.352266 4.673503 3.142031 45 H 4.438248 8.709417 12.717773 7.117763 7.978303 46 H 4.944135 7.554378 10.286135 4.130938 6.185402 47 H 6.779822 10.882451 14.603044 8.601324 9.679692 48 H 7.139944 10.002202 12.559754 6.370298 8.282162 6 7 8 9 10 6 N 0.000000 7 N 5.144068 0.000000 8 N 6.983524 2.253893 0.000000 9 N 7.613491 10.776165 12.678407 0.000000 10 C 3.271809 3.017736 4.571608 10.445308 0.000000 11 C 2.509030 4.499203 6.012973 10.068212 1.573048 12 C 3.614458 2.452120 3.621626 10.482641 1.553427 13 C 4.717397 3.491082 4.559858 11.904468 1.544571 14 C 3.050828 5.446541 7.132347 10.131688 2.574958 15 C 1.297386 4.933601 6.524797 8.871562 2.581589 16 C 5.560018 4.383767 4.862336 12.989188 2.588933 17 C 5.553885 3.784684 4.916888 12.326498 2.560464 18 C 1.383186 6.055011 7.762622 6.851320 4.489930 19 C 6.889331 5.319537 5.464160 14.292374 3.881473 20 C 6.886275 4.821894 5.508534 13.683502 3.858349 21 C 6.078862 2.205674 1.326255 12.282097 3.664040 22 C 2.316284 6.538042 7.945495 7.753626 4.857144 23 C 7.434320 5.473169 5.740031 14.580658 4.342345 24 C 2.466426 6.778834 8.606003 5.377404 5.609189 25 C 6.439733 1.323709 1.358133 11.768385 4.195448 26 C 3.756638 7.927219 9.622032 4.811497 6.885768 27 C 2.853930 6.639074 8.659209 4.813229 5.700954 28 C 4.896047 8.800305 10.556460 3.489775 7.995715 29 C 4.240816 7.655229 9.683457 3.490246 6.997214 30 C 5.097324 8.684628 10.590973 2.566744 8.051483 31 C 6.491709 9.820404 11.728931 1.139251 9.371534 32 H 3.329625 5.014906 6.181669 10.940325 2.148761 33 H 2.989207 2.755797 4.133189 9.508168 2.167086 34 H 4.095875 3.318591 3.924468 11.156652 2.195571 35 H 2.852678 5.355282 7.272018 9.383789 2.855757 36 H 4.094038 5.596717 7.133593 11.116429 2.798214 37 H 3.253681 6.441423 8.079352 10.133382 3.518497 38 H 3.829863 1.960319 4.117255 9.796198 1.955096 39 H 5.343806 3.627237 5.125357 11.653149 2.727690 40 H 7.613161 6.151792 6.015821 15.117206 4.741684 41 H 7.626889 5.393719 6.100205 14.105326 4.724111 42 H 6.424967 3.234580 2.151939 12.869865 4.070870 43 H 3.358734 7.397276 8.674266 7.720003 5.873584 44 H 7.145918 2.103861 2.153644 11.936308 5.031896 45 H 4.116046 8.304529 9.831914 5.609504 7.160470 46 H 2.483258 5.940035 8.060257 5.626342 4.945270 47 H 5.857763 9.727059 11.393881 3.477985 8.963197 48 H 4.867923 7.821466 9.922260 3.479010 7.333652 11 12 13 14 15 11 C 0.000000 12 C 2.561125 0.000000 13 C 2.541900 2.548575 0.000000 14 C 1.539203 3.930646 3.090070 0.000000 15 C 1.512276 2.932216 3.901487 2.501234 0.000000 16 C 3.175979 3.129410 1.395642 3.832715 4.515081 17 C 3.586938 3.661478 1.399162 3.648679 4.949641 18 C 3.694746 4.497808 5.963020 4.305930 2.230840 19 C 4.453752 4.435465 2.456141 4.846400 5.849961 20 C 4.761011 4.832164 2.446848 4.696929 6.200389 21 C 4.967852 2.544257 3.750453 6.212299 5.466160 22 C 3.929225 4.630670 6.236280 4.772741 2.449244 23 C 5.081924 5.114213 2.797910 5.182081 6.549040 24 C 4.966224 5.626626 7.112792 5.366865 3.597935 25 C 5.711314 3.501607 4.362561 6.670805 6.189650 26 C 6.195627 6.742653 8.397609 6.651120 4.744301 27 C 5.260171 5.916829 7.159442 5.415182 4.145318 28 C 7.392663 7.881755 9.514281 7.731494 5.995096 29 C 6.625617 7.185649 8.437026 6.693553 5.532156 30 C 7.585137 8.083113 9.539364 7.757077 6.332342 31 C 8.960152 9.406953 10.843370 9.064449 7.742220 32 H 1.091133 2.830929 2.643130 2.147319 2.105589 33 H 2.799963 1.090406 3.483979 4.167765 2.590093 34 H 2.785472 1.087496 2.835732 4.260727 3.156938 35 H 2.178614 4.219759 3.556538 1.089182 2.779344 36 H 2.179542 4.271912 2.724835 1.091334 3.454117 37 H 2.166104 4.720057 4.032831 1.091982 2.712680 38 H 3.240921 2.428052 2.774512 3.814563 3.776053 39 H 3.783820 3.898090 2.135278 3.672402 4.988607 40 H 5.160937 5.118079 3.429843 5.617237 6.484738 41 H 5.640546 5.736062 3.428839 5.399706 7.054960 42 H 5.162027 2.881993 4.055642 6.491588 5.649911 43 H 4.959594 5.507940 7.233906 5.807652 3.506332 44 H 6.561134 4.484750 5.163851 7.393434 7.027563 45 H 6.377533 6.893877 8.647482 6.959781 4.872303 46 H 4.620439 5.350381 6.337860 4.655196 3.748914 47 H 8.326294 8.767089 10.486683 8.705741 6.886549 48 H 7.089315 7.631946 8.698760 7.017484 6.161241 16 17 18 19 20 16 C 0.000000 17 C 2.368478 0.000000 18 C 6.687934 6.883095 0.000000 19 C 1.385147 2.784483 8.044068 0.000000 20 C 2.755810 1.393026 8.213936 2.425346 0.000000 21 C 3.916443 4.446930 6.841279 4.708911 5.163897 22 C 6.694238 7.346016 1.372853 8.040775 8.606645 23 C 2.362297 2.383216 8.694399 1.384619 1.383735 24 C 7.973919 7.881064 1.474017 9.323983 9.246593 25 C 5.039172 4.503620 7.288294 5.746281 5.266582 26 C 9.174908 9.231948 2.513616 10.539310 10.594591 27 C 8.205369 7.696835 2.493129 9.507808 9.065603 28 C 10.381940 10.242722 3.785554 11.740313 11.619263 29 C 9.532825 8.877757 3.773158 10.820406 10.238088 30 C 10.550630 10.091500 4.284588 11.876146 11.465057 31 C 11.900168 11.317039 5.712075 13.212881 12.682512 32 H 2.754925 3.863238 4.312958 3.981421 4.831127 33 H 4.157535 4.518981 3.672121 5.493711 5.778196 34 H 2.909337 4.132072 4.834755 4.187269 5.130494 35 H 4.562091 3.851828 4.153994 5.573056 4.993108 36 H 3.364726 3.037788 5.374253 4.140567 3.868562 37 H 4.550766 4.654006 4.290355 5.507888 5.594854 38 H 4.065516 2.949323 4.989469 5.128890 4.273511 39 H 3.350603 1.081216 6.694410 3.865646 2.141292 40 H 2.152809 3.866161 8.685826 1.081740 3.410094 41 H 3.838007 2.163881 8.982444 3.400388 1.082253 42 H 3.859232 4.932005 7.105349 4.583130 5.532409 43 H 7.607477 8.382124 2.217528 8.941996 9.628442 44 H 5.927204 5.067574 7.994046 6.536558 5.744201 45 H 9.280688 9.604983 2.744740 10.646566 10.941520 46 H 7.467232 6.758585 2.688092 8.724526 8.114462 47 H 11.300473 11.262609 4.656202 12.667326 12.637892 48 H 9.884576 8.975241 4.638357 11.119742 10.303964 21 22 23 24 25 21 C 0.000000 22 C 6.888464 0.000000 23 C 5.253728 8.880337 0.000000 24 C 7.832487 2.540351 9.864740 0.000000 25 C 2.101838 7.699459 5.818633 7.980841 0.000000 26 C 8.841604 3.024315 11.157398 1.405798 9.066002 27 C 8.044133 3.785256 9.858584 1.404792 7.839302 28 C 9.886668 4.408902 12.277306 2.429872 9.899231 29 C 9.177939 4.965798 11.105237 2.430210 8.784594 30 C 10.046252 5.224215 12.261397 2.810663 9.776861 31 C 11.272756 6.627489 13.540139 4.238157 10.855116 32 H 5.018926 4.213097 4.847040 5.698758 6.110947 33 H 3.172147 3.870295 6.154456 4.707026 3.869339 34 H 2.649674 4.657551 5.120989 6.102737 4.152476 35 H 6.486894 4.915242 5.721192 4.966832 6.617650 36 H 6.269472 5.790698 4.323672 6.437762 6.717561 37 H 7.083006 4.618561 5.943083 5.355925 7.677504 38 H 3.731116 5.722495 5.174618 5.690905 3.203139 39 H 4.808347 7.347319 3.363897 7.525956 4.429948 40 H 5.216803 8.531861 2.161023 10.028385 6.488375 41 H 5.944527 9.478074 2.144732 9.921023 5.737139 42 H 1.078939 6.945470 5.355699 8.209567 3.158437 43 H 7.615161 1.078087 9.845810 2.947826 8.498663 44 H 3.144764 8.518357 6.425365 8.546330 1.079278 45 H 8.963711 2.724445 11.382391 2.165648 9.415705 46 H 7.484265 4.060415 8.975267 2.149668 7.171175 47 H 10.714397 5.062255 13.256106 3.409762 10.788998 48 H 9.529349 5.906357 11.274524 3.410265 8.912839 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385437 2.789961 0.000000 29 C 2.789880 1.387102 2.427409 0.000000 30 C 2.415173 2.415169 1.404695 1.402941 0.000000 31 C 3.720081 3.721027 2.454329 2.453800 1.427495 32 H 6.816606 6.166306 8.089123 7.547840 8.416692 33 H 5.766128 5.054758 6.879664 6.293594 7.114827 34 H 7.112053 6.592888 8.339718 7.900752 8.696408 35 H 6.314667 4.756256 7.261121 5.949481 7.111194 36 H 7.735399 6.420465 8.804407 7.669926 8.782937 37 H 6.528987 5.543740 7.628732 6.801423 7.754486 38 H 7.002945 5.382139 7.870758 6.464250 7.642043 39 H 8.908628 7.163066 9.813392 8.253683 9.528169 40 H 11.183386 10.320484 12.432161 11.659421 12.658201 41 H 11.296362 9.610134 12.250368 10.708056 11.989215 42 H 9.147613 8.581185 10.270988 9.768615 10.561421 43 H 2.913281 4.327012 4.249348 5.325147 5.300125 44 H 9.628933 8.257850 10.351124 9.083631 10.105872 45 H 1.082566 3.403693 2.126931 3.872317 3.387905 46 H 3.394052 1.081408 3.871355 2.141837 3.395697 47 H 2.144269 3.872661 1.082703 3.409024 2.159724 48 H 3.872729 2.146166 3.409224 1.082850 2.157921 31 32 33 34 35 31 C 0.000000 32 H 9.817341 0.000000 33 H 8.433605 3.253207 0.000000 34 H 10.058347 2.629092 1.772566 0.000000 35 H 8.353697 3.059839 4.297343 4.776797 0.000000 36 H 10.066341 2.486796 4.741710 4.550971 1.774068 37 H 9.064422 2.471770 4.859525 4.898034 1.770538 38 H 8.812945 4.054391 2.619072 3.476398 3.515658 39 H 10.685944 4.326597 4.566949 4.595342 3.558572 40 H 14.020981 4.505850 6.167221 4.668012 6.440150 41 H 13.146131 5.806006 6.630533 6.127369 5.547267 42 H 11.832564 4.989241 3.549215 2.551107 6.921054 43 H 6.632491 5.141342 4.711682 5.438107 5.968253 44 H 11.088351 7.043766 4.767555 5.203725 7.221495 45 H 4.579333 6.843916 5.932576 7.103346 6.783154 46 H 4.592932 5.614553 4.608908 6.121223 3.888126 47 H 2.678321 8.959838 7.745855 9.159402 8.282451 48 H 2.677678 8.078939 6.803810 8.440229 6.154430 36 37 38 39 40 36 H 0.000000 37 H 1.767848 0.000000 38 H 4.042191 4.841137 0.000000 39 H 3.205292 4.732196 2.464561 0.000000 40 H 4.935628 6.148745 6.104742 4.947319 0.000000 41 H 4.536147 6.297290 4.816481 2.486473 4.298420 42 H 6.533198 7.262700 4.558064 5.467181 4.880164 43 H 6.818237 5.573011 6.718325 8.406389 9.363968 44 H 7.414488 8.431119 3.730458 4.833375 7.313889 45 H 8.042848 6.754179 7.503451 9.393515 11.201577 46 H 5.594721 4.923068 4.509830 6.166301 9.590705 47 H 9.787723 8.546856 8.885821 10.861345 13.320089 48 H 7.915961 7.203473 6.571781 8.245469 12.016757 41 42 43 44 45 41 H 0.000000 42 H 6.401844 0.000000 43 H 10.519668 7.596966 0.000000 44 H 6.035719 4.172279 9.319105 0.000000 45 H 11.714794 9.146579 2.246109 10.059493 0.000000 46 H 8.609579 8.086276 4.808003 7.565453 4.299084 47 H 13.292022 11.049428 4.690894 11.246790 2.446037 48 H 10.671256 10.208250 6.345956 9.097832 4.955147 46 47 48 46 H 0.000000 47 H 4.954057 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2679267 0.0616711 0.0587645 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 3072.2636658102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000403 -0.000186 0.000229 Rot= 1.000000 -0.000003 0.000009 0.000013 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1645 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1645 998. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82405248 A.U. after 12 cycles NFock= 12 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 -0.000030105 -0.000170245 -0.000055799 2 9 0.000005775 0.000000012 -0.000008169 3 9 -0.000026037 0.000097543 0.000023086 4 8 0.000419797 0.000093064 0.000229382 5 7 0.000911668 0.000608362 0.000558493 6 7 0.000023926 -0.000055354 0.000008621 7 7 0.000034244 0.000037540 0.000033326 8 7 -0.000084076 -0.000050794 -0.000052455 9 7 0.037806291 0.011851941 -0.016764630 10 6 -0.000628159 -0.000319951 0.000516034 11 6 -0.000014644 0.000557175 -0.000590935 12 6 -0.000241087 -0.000139021 -0.000409544 13 6 0.000051562 -0.000015119 -0.000145214 14 6 0.000073032 -0.000237698 0.000198536 15 6 -0.000079099 -0.000155210 0.000209369 16 6 0.000005898 -0.000024033 0.000013030 17 6 -0.000010066 0.000071632 0.000023735 18 6 -0.000043180 0.000029750 0.000081261 19 6 -0.000025786 0.000117644 0.000035035 20 6 0.000050384 -0.000225654 -0.000051363 21 6 -0.000612326 -0.000426672 -0.000386746 22 6 -0.000056072 0.000362545 0.000037816 23 6 0.000016891 -0.000049898 -0.000015208 24 6 0.000223903 -0.000331996 -0.000171598 25 6 -0.000013185 -0.000005434 0.000001224 26 6 -0.000247820 -0.000030742 0.000010819 27 6 -0.000219076 0.000233446 0.000249681 28 6 0.000075956 0.000101100 -0.000591174 29 6 0.000521553 -0.000006032 0.000312662 30 6 -0.001125181 -0.000418492 0.000469734 31 6 -0.036885440 -0.011474365 0.016379896 32 1 0.000203831 -0.000184641 0.000071922 33 1 0.000037950 -0.000111310 -0.000130329 34 1 0.000139497 0.000134277 0.000127012 35 1 -0.000053234 0.000022641 -0.000036849 36 1 0.000009247 0.000097238 -0.000085764 37 1 -0.000037896 -0.000003854 0.000016632 38 1 -0.000304485 -0.000070760 -0.000210852 39 1 -0.000032043 0.000114418 0.000022648 40 1 0.000006955 -0.000045802 -0.000014623 41 1 -0.000008572 0.000034272 0.000008187 42 1 0.000130598 0.000082780 0.000090389 43 1 0.000021362 -0.000089493 -0.000029654 44 1 0.000017749 0.000011591 0.000015082 45 1 -0.000037134 0.000059589 0.000030300 46 1 0.000000829 -0.000098821 -0.000013392 47 1 0.000017720 0.000027857 0.000017570 48 1 0.000008082 -0.000005025 -0.000027184 ------------------------------------------------------------------- Cartesian Forces: Max 0.037806291 RMS 0.005013297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020744 RMS 0.002670063 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 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)= 0.00316207 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33067 -0.00004 0.00000 -0.00004 -0.00004 3.33063 R2 3.25318 0.00006 0.00000 0.00007 0.00007 3.25325 R3 2.57938 -0.00001 0.00000 -0.00001 -0.00001 2.57937 R4 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R5 2.68034 0.00005 0.00000 0.00006 0.00006 2.68040 R6 1.84209 -0.00000 0.00000 -0.00001 -0.00001 1.84209 R7 2.57198 0.00000 0.00000 0.00000 0.00000 2.57198 R8 2.75989 -0.00000 0.00000 -0.00000 -0.00000 2.75988 R9 2.54215 0.00000 0.00000 0.00000 0.00000 2.54215 R10 2.45170 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61387 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50626 0.00000 0.00000 0.00000 0.00000 2.50626 R14 2.56650 -0.00000 0.00000 -0.00000 -0.00000 2.56650 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97263 -0.00006 0.00000 -0.00006 -0.00006 2.97257 R17 2.93555 -0.00000 0.00000 -0.00000 -0.00000 2.93555 R18 2.91882 -0.00002 0.00000 -0.00003 -0.00003 2.91879 R19 2.90867 0.00000 0.00000 0.00000 0.00000 2.90867 R20 2.85779 0.00002 0.00000 0.00003 0.00003 2.85781 R21 2.06194 0.00001 0.00000 0.00001 0.00001 2.06196 R22 2.06057 -0.00000 0.00000 -0.00001 -0.00001 2.06056 R23 2.05507 0.00000 0.00000 0.00001 0.00001 2.05508 R24 2.63738 0.00000 0.00000 0.00000 0.00000 2.63738 R25 2.64403 -0.00000 0.00000 -0.00000 -0.00000 2.64403 R26 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R27 2.06232 0.00001 0.00000 0.00001 0.00001 2.06233 R28 2.06355 -0.00001 0.00000 -0.00001 -0.00001 2.06354 R29 2.61755 -0.00000 0.00000 -0.00000 -0.00000 2.61755 R30 2.63244 0.00000 0.00000 0.00000 0.00000 2.63244 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59432 -0.00002 0.00000 -0.00003 -0.00003 2.59429 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65449 -0.00041 0.00000 -0.00047 -0.00047 2.65402 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65069 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55905 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88719 0.00001 0.00000 0.00001 0.00001 1.88720 A3 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-2.15084 D66 0.94479 0.00006 0.00000 0.00007 0.00007 0.94487 D67 -0.10326 -0.00008 0.00000 -0.00010 -0.00010 -0.10336 D68 2.99243 -0.00007 0.00000 -0.00008 -0.00008 2.99235 D69 0.00746 -0.00003 0.00000 -0.00003 -0.00003 0.00743 D70 -3.13283 -0.00006 0.00000 -0.00007 -0.00007 -3.13290 D71 3.13730 0.00002 0.00000 0.00002 0.00002 3.13731 D72 -0.00300 -0.00002 0.00000 -0.00002 -0.00002 -0.00302 D73 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D74 0.00314 -0.00003 0.00000 -0.00004 -0.00004 0.00311 D75 0.00456 -0.00004 0.00000 -0.00004 -0.00004 0.00452 D76 -3.12701 -0.00007 0.00000 -0.00008 -0.00008 -3.12710 D77 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13972 D78 0.00313 -0.00001 0.00000 -0.00001 -0.00001 0.00311 D79 0.00060 0.00003 0.00000 0.00004 0.00004 0.00064 D80 -3.13973 0.00002 0.00000 0.00002 0.00002 -3.13971 D81 -0.00372 0.00007 0.00000 0.00008 0.00008 -0.00364 D82 -3.13938 -0.00003 0.00000 -0.00003 -0.00003 -3.13942 D83 3.12775 0.00010 0.00000 0.00012 0.00012 3.12787 D84 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0.00000 0.00000 0.00000 0.00399 D103 0.00276 -0.00004 0.00000 -0.00005 -0.00005 0.00271 D104 -3.13479 -0.00007 0.00000 -0.00009 -0.00009 -3.13487 D105 -3.14151 -0.00002 0.00000 -0.00002 -0.00002 -3.14154 D106 0.00320 -0.00009 0.00000 -0.00010 -0.00010 0.00310 D107 -0.00269 0.00006 0.00000 0.00006 0.00006 -0.00263 D108 -3.14116 -0.00002 0.00000 -0.00002 -0.00002 -3.14118 D109 -0.00132 0.00001 0.00000 0.00002 0.00002 -0.00130 D110 -3.14034 -0.00001 0.00000 -0.00002 -0.00002 -3.14036 D111 3.13630 0.00004 0.00000 0.00005 0.00005 3.13635 D112 -0.00272 0.00002 0.00000 0.00002 0.00002 -0.00270 D113 0.00118 -0.00004 0.00000 -0.00004 -0.00004 0.00114 D114 -3.13979 -0.00004 0.00000 -0.00004 -0.00004 -3.13984 D115 3.13963 0.00004 0.00000 0.00004 0.00004 3.13967 D116 -0.00135 0.00003 0.00000 0.00004 0.00004 -0.00131 D117 -0.00025 0.00001 0.00000 0.00001 0.00001 -0.00025 D118 3.14135 -0.00001 0.00000 -0.00001 -0.00001 3.14134 D119 3.13877 0.00003 0.00000 0.00004 0.00004 3.13881 D120 -0.00281 0.00002 0.00000 0.00002 0.00002 -0.00279 D121 0.00032 0.00001 0.00000 0.00001 0.00001 0.00033 D122 -3.14128 0.00002 0.00000 0.00002 0.00002 -3.14126 D123 3.14130 0.00001 0.00000 0.00001 0.00001 3.14131 D124 -0.00031 0.00002 0.00000 0.00002 0.00002 -0.00028 Item Value Threshold Converged? Maximum Force 0.043021 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044899 0.001800 NO RMS Displacement 0.003162 0.001200 NO Predicted change in Energy=-2.276940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748070 -1.719528 2.549972 2 9 0 -3.591197 -1.143898 1.743984 3 9 0 -7.058439 -1.219926 -1.416163 4 8 0 -0.923388 0.299230 -1.308069 5 7 0 -2.149785 2.078139 0.709323 6 7 0 1.555726 -1.009270 0.217635 7 7 0 -1.851340 2.793388 -0.409498 8 7 0 -3.392110 3.881701 0.824052 9 7 0 8.715634 0.922231 -1.621349 10 6 0 -1.592433 -0.203160 -0.162705 11 6 0 -0.893160 -1.555345 0.233514 12 6 0 -1.461221 0.822599 0.996490 13 6 0 -3.078146 -0.474231 -0.486481 14 6 0 -0.815937 -2.525595 -0.958878 15 6 0 0.478365 -1.371139 0.843436 16 6 0 -3.998543 -0.928627 0.459149 17 6 0 -3.575494 -0.284268 -1.780393 18 6 0 2.663640 -0.969947 1.044810 19 6 0 -5.331362 -1.186066 0.183554 20 6 0 -4.906868 -0.526035 -2.111327 21 6 0 -3.065799 2.748618 1.431176 22 6 0 2.411791 -1.326735 2.346333 23 6 0 -5.757943 -0.974181 -1.116563 24 6 0 3.967302 -0.567113 0.487000 25 6 0 -2.626282 3.860675 -0.297369 26 6 0 5.132768 -0.557906 1.272873 27 6 0 4.065959 -0.183534 -0.860705 28 6 0 6.352630 -0.177258 0.737267 29 6 0 5.281877 0.199385 -1.407847 30 6 0 6.436491 0.205594 -0.611384 31 6 0 7.691392 0.599077 -1.168163 32 1 0 -1.522333 -2.007789 1.001644 33 1 0 -0.405041 1.043801 1.153115 34 1 0 -1.880538 0.429816 1.919826 35 1 0 -0.187958 -2.117457 -1.749693 36 1 0 -1.810584 -2.721415 -1.363042 37 1 0 -0.388716 -3.475880 -0.631988 38 1 0 -1.095851 1.256992 -1.364319 39 1 0 -2.892220 0.054052 -2.547011 40 1 0 -6.003359 -1.535882 0.955700 41 1 0 -5.273750 -0.375456 -3.118300 42 1 0 -3.460121 2.382565 2.366390 43 1 0 3.090576 -1.377180 3.182378 44 1 0 -2.634418 4.640202 -1.043768 45 1 0 5.094717 -0.853468 2.313625 46 1 0 3.175971 -0.186314 -1.475005 47 1 0 7.241358 -0.176688 1.355685 48 1 0 5.341668 0.494039 -2.448136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450865 0.000000 3 F 8.770485 4.691916 0.000000 4 O 4.664080 4.302889 6.321263 0.000000 5 N 5.119358 3.678276 6.284091 2.956085 0.000000 6 N 2.568379 5.370166 8.770263 3.191544 4.848161 7 N 5.990142 4.813190 6.650860 2.808799 1.361033 8 N 7.175908 5.112979 6.669867 4.845062 2.193027 9 N 9.373414 12.924877 15.920186 9.664213 11.172533 10 C 3.890493 2.918134 5.699315 1.418407 2.505075 11 C 2.843690 3.119329 6.390978 2.411813 3.873978 12 C 3.709000 2.993769 6.428192 2.423670 1.460468 13 C 5.040906 2.384669 4.154889 2.432330 2.967556 14 C 3.925288 4.112982 6.393960 2.848353 5.075077 15 C 1.762493 4.174202 7.869693 3.063335 4.338511 16 C 5.246656 1.364945 3.600641 3.753301 3.538522 17 C 6.285319 3.627733 3.624779 2.756307 3.716489 18 C 2.548881 6.296197 10.031835 4.473659 5.707228 19 C 6.545533 2.337711 2.354366 4.884800 4.588452 20 C 7.424989 4.120215 2.365163 4.146613 4.726446 21 C 5.980103 3.940250 6.308554 4.253574 1.345249 22 C 1.721547 6.035903 10.190831 5.207863 5.922917 23 C 7.505147 3.592538 1.356997 5.003117 5.066490 24 C 3.993416 7.683983 11.207817 5.281257 6.668249 25 C 7.115635 5.490349 6.834341 4.074955 2.101883 26 C 4.712316 8.756306 12.501788 6.638747 7.765430 27 C 5.000039 8.144860 11.186370 5.032572 6.798208 28 C 6.088973 10.041293 13.622819 7.573037 8.796515 29 C 6.316801 9.511566 12.421671 6.206870 7.952467 30 C 6.786634 10.388620 13.593856 7.393373 8.886779 31 C 8.210370 11.781993 14.863640 8.621132 10.127258 32 H 2.763176 2.361689 6.092208 3.319013 4.144147 33 H 3.304067 3.909826 7.482871 2.623070 2.076281 34 H 3.453454 2.331062 6.376608 3.369347 2.062712 35 H 4.418327 4.973493 6.936881 2.564423 5.243906 36 H 4.781440 3.913152 5.458689 3.148720 5.238843 37 H 3.808140 4.619445 7.084452 3.872263 5.978931 38 H 5.251799 4.653232 6.456800 0.974790 2.466789 39 H 6.509726 4.509578 4.501024 2.339100 3.905361 40 H 6.939540 2.567794 2.615102 5.856483 5.288845 41 H 8.378434 5.202240 2.606821 4.760019 5.516337 42 H 5.879604 3.583365 6.342991 4.927164 2.134368 43 H 2.450403 6.838822 11.143330 6.251910 6.746600 44 H 8.049992 6.491749 7.351989 4.673491 3.142032 45 H 4.438385 8.709416 12.717893 7.117792 7.978152 46 H 4.944278 7.554695 10.286640 4.131387 6.185686 47 H 6.780079 10.882579 14.603277 8.601463 9.679649 48 H 7.140176 10.002639 12.560466 6.370921 8.282560 6 7 8 9 10 6 N 0.000000 7 N 5.144084 0.000000 8 N 6.983582 2.253895 0.000000 9 N 7.640474 10.799572 12.701808 0.000000 10 C 3.271907 3.017821 4.571501 10.471409 0.000000 11 C 2.509083 4.499228 6.012899 10.094941 1.573014 12 C 3.614461 2.452143 3.621626 10.508634 1.553425 13 C 4.717501 3.491176 4.559628 11.930267 1.544556 14 C 3.050935 5.446600 7.132247 10.157618 2.574983 15 C 1.297414 4.933625 6.524820 8.898725 2.581608 16 C 5.560102 4.383882 4.862116 13.015546 2.588893 17 C 5.554022 3.784709 4.916509 12.351225 2.560474 18 C 1.383199 6.054978 7.762689 6.878617 4.490013 19 C 6.889441 5.319616 5.463807 14.318543 3.881441 20 C 6.886415 4.821933 5.508092 13.708031 3.858349 21 C 6.078889 2.205673 1.326256 12.306736 3.663913 22 C 2.316244 6.537913 7.945465 7.780667 4.857108 23 C 7.434452 5.473213 5.739577 14.606014 4.342326 24 C 2.466528 6.778884 8.606189 5.404622 5.609388 25 C 6.439781 1.323710 1.358132 11.790947 4.195443 26 C 3.756658 7.927125 9.622115 4.837795 6.885859 27 C 2.854107 6.639284 8.659523 4.839501 5.701315 28 C 4.896177 8.800281 10.556640 3.515073 7.995914 29 C 4.241137 7.655609 9.683950 3.515505 6.997754 30 C 5.097552 8.684791 10.591301 2.593856 8.051833 31 C 6.492581 9.821116 11.729815 1.165709 9.372510 32 H 3.329588 5.015064 6.181723 10.967273 2.148791 33 H 2.989118 2.755830 4.133345 9.534104 2.167070 34 H 4.095892 3.318595 3.924421 11.183079 2.195586 35 H 2.852874 5.355312 7.271909 9.409045 2.855804 36 H 4.094145 5.596781 7.133425 11.141999 2.798215 37 H 3.253749 6.441467 8.079259 10.159302 3.518502 38 H 3.830063 1.960347 4.117143 9.820558 1.955126 39 H 5.343982 3.627169 5.124925 11.677022 2.727732 40 H 7.613266 6.151878 6.015493 15.143720 4.741650 41 H 7.627052 5.393707 6.099680 14.128967 4.724122 42 H 6.424984 3.234579 2.151938 12.895102 4.070694 43 H 3.358694 7.397144 8.674258 7.746249 5.873540 44 H 7.145977 2.103862 2.153643 11.957449 5.031915 45 H 4.116054 8.304376 9.831932 5.634552 7.160522 46 H 2.483441 5.940352 8.060651 5.651386 4.945714 47 H 5.857881 9.726993 11.394025 3.499121 8.963374 48 H 4.868227 7.821920 9.922820 3.500081 7.334238 11 12 13 14 15 11 C 0.000000 12 C 2.561141 0.000000 13 C 2.541921 2.548610 0.000000 14 C 1.539203 3.930681 3.090120 0.000000 15 C 1.512290 2.932219 3.901524 2.501264 0.000000 16 C 3.176017 3.129462 1.395644 3.832765 4.515108 17 C 3.586973 3.661473 1.399161 3.648779 4.949701 18 C 3.694824 4.497781 5.963111 4.306073 2.230904 19 C 4.453818 4.435492 2.456143 4.846499 5.850011 20 C 4.761051 4.832166 2.446842 4.697031 6.200449 21 C 4.967781 2.544243 3.750242 6.212210 5.466163 22 C 3.929246 4.630544 6.236265 4.772830 2.449246 23 C 5.081985 5.114219 2.797905 5.182198 6.549101 24 C 4.966382 5.626699 7.112990 5.367084 3.598080 25 C 5.711289 3.501620 4.362494 6.670786 6.189681 26 C 6.195721 6.742616 8.397703 6.651285 4.744389 27 C 5.260423 5.917026 7.159804 5.415514 4.145519 28 C 7.392860 7.881826 9.514478 7.731749 5.995299 29 C 6.626027 7.186001 8.437574 6.694058 5.532499 30 C 7.585417 8.083305 9.539711 7.757439 6.332602 31 C 8.961070 9.407763 10.844336 9.065430 7.743128 32 H 1.091140 2.831052 2.643269 2.147269 2.105503 33 H 2.799908 1.090403 3.483990 4.167725 2.590027 34 H 2.785575 1.087499 2.835821 4.260841 3.156973 35 H 2.178621 4.219793 3.556555 1.089184 2.779441 36 H 2.179536 4.271941 2.724869 1.091337 3.454139 37 H 2.166106 4.720077 4.032878 1.091979 2.712682 38 H 3.240894 2.428088 2.774388 3.814538 3.776164 39 H 3.783876 3.898053 2.135284 3.672560 4.988701 40 H 5.161013 5.118116 3.429848 5.617338 6.484789 41 H 5.640599 5.736045 3.428835 5.399842 7.055038 42 H 5.161936 2.881965 4.055374 6.491467 5.649899 43 H 4.959607 5.507811 7.233876 5.807727 3.506327 44 H 6.561116 4.484768 5.163806 7.393425 7.027602 45 H 6.377630 6.893792 8.647548 6.959964 4.872385 46 H 4.620726 5.350676 6.338300 4.655529 3.749140 47 H 8.326485 8.767125 10.486862 8.706007 6.886740 48 H 7.089733 7.632346 8.699362 7.017989 6.161579 16 17 18 19 20 16 C 0.000000 17 C 2.368484 0.000000 18 C 6.688003 6.883221 0.000000 19 C 1.385147 2.784492 8.044161 0.000000 20 C 2.755809 1.393027 8.214065 2.425349 0.000000 21 C 3.916246 4.446612 6.841307 4.708617 5.163547 22 C 6.694202 7.346032 1.372839 8.040760 8.606662 23 C 2.362294 2.383219 8.694517 1.384620 1.383734 24 C 7.974092 7.881297 1.474097 9.324180 9.246831 25 C 5.039131 4.503434 7.288322 5.746159 5.266378 26 C 9.174988 9.232071 2.513639 10.539412 10.594721 27 C 8.205691 7.697258 2.493177 9.508164 9.066035 28 C 10.382133 10.242935 3.785708 11.740526 11.619485 29 C 9.533325 8.878386 3.773331 10.820946 10.238733 30 C 10.550945 10.091898 4.284773 11.876490 11.465466 31 C 11.901117 11.318032 5.712913 13.213856 12.683516 32 H 2.755087 3.863382 4.312928 3.981608 4.831280 33 H 4.157562 4.518961 3.672018 5.493723 5.778184 34 H 2.909449 4.132120 4.834723 4.187350 5.130548 35 H 4.562111 3.851873 4.154232 5.573108 4.993147 36 H 3.364763 3.037890 5.374390 4.140668 3.868670 37 H 4.550816 4.654114 4.290482 5.508003 5.594974 38 H 4.065414 2.949107 4.989683 5.128742 4.273296 39 H 3.350613 1.081216 6.694575 3.865655 2.141291 40 H 2.152814 3.866170 8.685914 1.081740 3.410094 41 H 3.838006 2.163882 8.982598 3.400390 1.082253 42 H 3.858946 4.931644 7.105376 4.582732 5.531996 43 H 7.607416 8.382126 2.217501 8.941952 9.628441 44 H 5.927180 5.067410 7.994083 6.536454 5.744016 45 H 9.280738 9.605078 2.744739 10.646639 10.941623 46 H 7.467638 6.759078 2.688128 8.724965 8.114961 47 H 11.300644 11.262808 4.656330 12.667518 12.638102 48 H 9.885132 8.975936 4.638509 11.120347 10.304683 21 22 23 24 25 21 C 0.000000 22 C 6.888397 0.000000 23 C 5.253366 8.880344 0.000000 24 C 7.832627 2.540425 9.864964 0.000000 25 C 2.101836 7.699387 5.818438 7.980970 0.000000 26 C 8.841643 3.024422 11.157521 1.405700 9.066001 27 C 8.044390 3.785270 9.858988 1.404697 7.839584 28 C 9.886813 4.409150 12.277531 2.429899 9.899305 29 C 9.178362 4.965914 11.105842 2.430241 8.785055 30 C 10.046519 5.224398 12.261783 2.810768 9.777120 31 C 11.273608 6.628319 13.541138 4.238916 10.855906 32 H 5.018983 4.212998 4.847220 5.698815 6.111056 33 H 3.172279 3.870110 6.154450 4.707030 3.869444 34 H 2.649616 4.657410 5.121049 6.102794 4.152455 35 H 6.486801 4.915421 5.721247 4.967147 6.617608 36 H 6.269329 5.790772 4.323798 6.437984 6.717510 37 H 7.082923 4.618665 5.943224 5.356114 7.677481 38 H 3.731010 5.722599 5.174420 5.691244 3.203087 39 H 4.807992 7.347375 3.363899 7.526228 4.429672 40 H 5.216539 8.531843 2.161021 10.028573 6.488271 41 H 5.944125 9.478116 2.144730 9.921288 5.736859 42 H 1.078939 6.945406 5.355249 8.209709 3.158434 43 H 7.615108 1.078084 9.845791 2.947867 8.498601 44 H 3.144762 8.518296 6.425185 8.546466 1.079278 45 H 8.963691 2.724544 11.382486 2.165553 9.415639 46 H 7.484611 4.060437 8.975747 2.149576 7.171546 47 H 10.714504 5.062481 13.256314 3.409764 10.789032 48 H 9.529832 5.906465 11.275200 3.410271 8.913376 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385580 2.789698 0.000000 29 C 2.789621 1.387245 2.426909 0.000000 30 C 2.415171 2.415161 1.404445 1.402686 0.000000 31 C 3.720729 3.721662 2.454718 2.454173 1.428148 32 H 6.816603 6.166462 8.089238 7.548147 8.416876 33 H 5.766032 5.054865 6.879682 6.293854 7.114957 34 H 7.112004 6.593056 8.339787 7.901057 8.696567 35 H 6.314921 4.756698 7.261449 5.950102 7.111656 36 H 7.735564 6.420821 8.804663 7.670468 8.783315 37 H 6.529154 5.544005 7.628992 6.801850 7.754814 38 H 7.003165 5.382660 7.871061 6.464970 7.642547 39 H 8.908784 7.163542 9.813625 8.254373 9.528613 40 H 11.183485 10.320821 12.432379 11.659934 12.658529 41 H 11.296517 9.610605 12.250608 10.708751 11.989662 42 H 9.147671 8.581427 10.271165 9.769016 10.561689 43 H 2.913412 4.326972 4.249633 5.325179 5.300279 44 H 9.628932 8.258148 10.351186 9.084115 10.106142 45 H 1.082575 3.403457 2.127090 3.872064 3.387867 46 H 3.393813 1.081412 3.871098 2.141989 3.395649 47 H 2.144374 3.872414 1.082718 3.408535 2.159470 48 H 3.872485 2.146270 3.408736 1.082865 2.157660 31 32 33 34 35 31 C 0.000000 32 H 9.818173 0.000000 33 H 8.434354 3.253226 0.000000 34 H 10.059134 2.629313 1.772545 0.000000 35 H 8.354753 3.059810 4.297321 4.776903 0.000000 36 H 10.067333 2.486783 4.741671 4.551085 1.774029 37 H 9.065369 2.471666 4.859463 4.898138 1.770560 38 H 8.814021 4.054437 2.619187 3.476430 3.515636 39 H 10.686960 4.326746 4.566902 4.595360 3.558680 40 H 14.021949 4.506041 6.167244 4.668100 6.440207 41 H 13.147154 5.806167 6.630506 6.127403 5.547336 42 H 11.833433 4.989265 3.549344 2.551025 6.920938 43 H 6.633273 5.141225 4.711517 5.437945 5.968427 44 H 11.089117 7.043879 4.767654 5.203708 7.221459 45 H 4.579897 6.843909 5.932432 7.103244 6.783426 46 H 4.593476 5.614767 4.609104 6.121501 3.888545 47 H 2.678460 8.959942 7.745840 9.159426 8.282795 48 H 2.677791 8.079272 6.804110 8.440586 6.155039 36 37 38 39 40 36 H 0.000000 37 H 1.767870 0.000000 38 H 4.042100 4.841119 0.000000 39 H 3.205454 4.732364 2.464299 0.000000 40 H 4.935729 6.148866 6.104611 4.947329 0.000000 41 H 4.536295 6.297454 4.816241 2.486470 4.298418 42 H 6.533012 7.262588 4.557946 5.466808 4.879788 43 H 6.818297 5.573097 6.718444 8.406436 9.363916 44 H 7.414449 8.431106 3.730422 4.833113 7.313799 45 H 8.043026 6.754385 7.503628 9.393643 11.201648 46 H 5.595087 4.923304 4.510415 6.166839 9.591129 47 H 9.787991 8.547137 8.886108 10.861569 13.320282 48 H 7.916519 7.203885 6.572550 8.246228 12.017334 41 42 43 44 45 41 H 0.000000 42 H 6.401387 0.000000 43 H 10.519693 7.596917 0.000000 44 H 6.035444 4.172276 9.319054 0.000000 45 H 11.714922 9.146581 2.246239 10.059425 0.000000 46 H 8.610108 8.086604 4.807980 7.565834 4.298883 47 H 13.292253 11.049568 4.691160 11.246811 2.446171 48 H 10.672031 10.208707 6.345989 9.098400 4.954910 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2678234 0.0616212 0.0587178 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 3071.3719950669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000439 0.000147 -0.000201 Rot= 1.000000 -0.000009 -0.000012 -0.000009 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3510 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3091 1998. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82460279 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000055669 -0.000145380 -0.000032083 2 9 0.000007586 -0.000000852 -0.000008518 3 9 -0.000020710 0.000094954 0.000023328 4 8 0.000415005 0.000082711 0.000233154 5 7 0.000907059 0.000601543 0.000555972 6 7 0.000006970 -0.000046869 -0.000015004 7 7 0.000039184 0.000037914 0.000031798 8 7 -0.000079067 -0.000052851 -0.000047986 9 7 -0.016944604 -0.005417761 0.007469905 10 6 -0.000608726 -0.000294624 0.000486475 11 6 -0.000017213 0.000529171 -0.000565216 12 6 -0.000248248 -0.000141517 -0.000398084 13 6 0.000047788 -0.000020858 -0.000134007 14 6 0.000076587 -0.000228574 0.000186705 15 6 -0.000017527 -0.000129148 0.000141675 16 6 0.000003311 -0.000023499 0.000012984 17 6 -0.000009158 0.000070327 0.000022007 18 6 0.000008520 0.000063264 -0.000017949 19 6 -0.000024027 0.000114708 0.000033982 20 6 0.000050569 -0.000218226 -0.000050168 21 6 -0.000612980 -0.000420929 -0.000383262 22 6 -0.000085099 0.000324686 0.000101995 23 6 0.000012662 -0.000047792 -0.000014616 24 6 0.000005520 -0.000388975 -0.000066162 25 6 -0.000015319 -0.000009433 -0.000001777 26 6 0.000105735 0.000041570 0.000001104 27 6 0.000015159 0.000333158 0.000005357 28 6 -0.000018995 -0.000140187 0.000236526 29 6 -0.000227608 -0.000023560 -0.000152702 30 6 0.000519657 0.000101088 -0.000239551 31 6 0.016514205 0.005362864 -0.007259291 32 1 0.000194582 -0.000176626 0.000067760 33 1 0.000038583 -0.000104442 -0.000132772 34 1 0.000137149 0.000132857 0.000126140 35 1 -0.000049295 0.000021175 -0.000034235 36 1 0.000010836 0.000096010 -0.000078367 37 1 -0.000038486 -0.000004692 0.000015083 38 1 -0.000300269 -0.000066043 -0.000207371 39 1 -0.000031647 0.000110620 0.000021464 40 1 0.000007340 -0.000044836 -0.000014091 41 1 -0.000007875 0.000033367 0.000008164 42 1 0.000129165 0.000082022 0.000089761 43 1 0.000022131 -0.000090661 -0.000021505 44 1 0.000017414 0.000011091 0.000014767 45 1 -0.000001625 0.000069536 0.000011831 46 1 0.000024882 -0.000087099 -0.000030821 47 1 -0.000014564 0.000025544 0.000001057 48 1 -0.000000222 -0.000014745 0.000006543 ------------------------------------------------------------------- Cartesian Forces: Max 0.016944604 RMS 0.002254586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019294694 RMS 0.001198827 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 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)= 0.00316160 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33063 0.00001 0.00000 0.00004 0.00004 3.33067 R2 3.25325 -0.00003 0.00000 -0.00008 -0.00008 3.25318 R3 2.57937 -0.00001 0.00000 -0.00001 -0.00001 2.57936 R4 2.56435 -0.00000 0.00000 -0.00001 -0.00001 2.56435 R5 2.68040 0.00004 0.00000 0.00010 0.00010 2.68050 R6 1.84209 -0.00000 0.00000 -0.00000 -0.00000 1.84209 R7 2.57198 0.00000 0.00000 0.00000 0.00000 2.57198 R8 2.75988 -0.00001 0.00000 -0.00003 -0.00003 2.75986 R9 2.54215 0.00000 0.00000 0.00000 0.00000 2.54216 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45170 R11 2.61387 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50626 -0.00000 0.00000 -0.00001 -0.00001 2.50625 R14 2.56650 -0.00000 0.00000 -0.00000 -0.00000 2.56650 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97257 -0.00005 0.00000 -0.00014 -0.00014 2.97243 R17 2.93555 -0.00000 0.00000 -0.00000 -0.00000 2.93555 R18 2.91879 -0.00003 0.00000 -0.00007 -0.00007 2.91872 R19 2.90867 0.00000 0.00000 0.00000 0.00000 2.90867 R20 2.85781 0.00001 0.00000 0.00003 0.00003 2.85784 R21 2.06196 0.00001 0.00000 0.00002 0.00002 2.06198 R22 2.06056 -0.00000 0.00000 -0.00001 -0.00001 2.06056 R23 2.05508 0.00001 0.00000 0.00001 0.00001 2.05509 R24 2.63738 0.00000 0.00000 0.00000 0.00000 2.63739 R25 2.64403 -0.00000 0.00000 -0.00001 -0.00001 2.64402 R26 2.05826 0.00000 0.00000 0.00001 0.00001 2.05827 R27 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R28 2.06354 -0.00001 0.00000 -0.00001 -0.00001 2.06353 R29 2.61755 -0.00000 0.00000 -0.00001 -0.00001 2.61754 R30 2.63244 0.00000 0.00000 0.00000 0.00000 2.63244 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59429 0.00001 0.00000 0.00003 0.00003 2.59432 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61655 0.00000 0.00000 0.00001 0.00001 2.61656 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 0.00000 0.00000 0.00000 0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65639 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65402 0.00018 0.00000 0.00047 0.00047 2.65449 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65069 0.00019 0.00000 0.00049 0.00049 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55905 A2 1.88720 0.00001 0.00000 0.00002 0.00002 1.88722 A3 2.10602 0.00002 0.00000 0.00006 0.00006 2.10608 A4 1.90550 0.00000 0.00000 0.00000 0.00000 1.90550 A5 2.27051 -0.00001 0.00000 -0.00004 -0.00004 2.27047 A6 1.96558 -0.00002 0.00000 -0.00004 -0.00004 1.96554 A7 1.79847 -0.00000 0.00000 -0.00001 -0.00001 1.79846 A8 1.79879 -0.00000 0.00000 -0.00000 -0.00000 1.79879 A9 1.87358 -0.00007 0.00000 -0.00018 -0.00018 1.87340 A10 1.90588 -0.00007 0.00000 -0.00017 -0.00017 1.90571 A11 1.92475 -0.00001 0.00000 -0.00002 -0.00002 1.92472 A12 1.91996 0.00005 0.00000 0.00012 0.00012 1.92008 A13 1.90662 0.00005 0.00000 0.00013 0.00013 1.90675 A14 1.93217 0.00004 0.00000 0.00011 0.00011 1.93228 A15 1.94877 0.00006 0.00000 0.00014 0.00014 1.94891 A16 1.98236 0.00003 0.00000 0.00008 0.00008 1.98245 A17 1.85191 0.00006 0.00000 0.00015 0.00015 1.85206 A18 1.92167 0.00001 0.00000 0.00003 0.00003 1.92170 A19 1.88904 -0.00006 0.00000 -0.00016 -0.00016 1.88888 A20 1.86454 -0.00011 0.00000 -0.00028 -0.00028 1.86426 A21 1.96180 0.00000 0.00000 0.00001 0.00001 1.96181 A22 1.88653 0.00003 0.00000 0.00009 0.00009 1.88662 A23 1.87094 -0.00002 0.00000 -0.00004 -0.00004 1.87090 A24 1.89965 -0.00001 0.00000 -0.00003 -0.00003 1.89962 A25 1.94176 0.00002 0.00000 0.00005 0.00005 1.94181 A26 1.90159 -0.00003 0.00000 -0.00007 -0.00007 1.90151 A27 2.15252 -0.00004 0.00000 -0.00009 -0.00009 2.15242 A28 2.10825 0.00003 0.00000 0.00007 0.00007 2.10832 A29 2.02236 0.00001 0.00000 0.00002 0.00002 2.02238 A30 1.93391 0.00001 0.00000 0.00002 0.00002 1.93393 A31 1.93293 -0.00002 0.00000 -0.00004 -0.00004 1.93289 A32 1.91377 0.00001 0.00000 0.00002 0.00002 1.91379 A33 1.90057 -0.00005 0.00000 -0.00014 -0.00014 1.90043 A34 1.89429 0.00003 0.00000 0.00007 0.00007 1.89436 A35 1.88734 0.00003 0.00000 0.00007 0.00007 1.88742 A36 1.97697 0.00001 0.00000 0.00001 0.00001 1.97698 A37 2.10042 -0.00001 0.00000 -0.00002 -0.00002 2.10040 A38 2.20500 0.00000 0.00000 0.00001 0.00001 2.20501 A39 2.08556 -0.00001 0.00000 -0.00003 -0.00003 2.08553 A40 2.03212 0.00001 0.00000 0.00003 0.00003 2.03215 A41 2.16550 -0.00000 0.00000 -0.00000 -0.00000 2.16550 A42 2.13632 -0.00001 0.00000 -0.00002 -0.00002 2.13630 A43 2.06411 0.00001 0.00000 0.00003 0.00003 2.06414 A44 2.08271 -0.00000 0.00000 -0.00001 -0.00001 2.08270 A45 1.99613 0.00002 0.00000 0.00005 0.00005 1.99617 A46 2.08271 -0.00001 0.00000 -0.00003 -0.00003 2.08268 A47 2.20435 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04297 -0.00000 0.00000 -0.00001 -0.00001 2.04296 A49 2.11278 0.00001 0.00000 0.00002 0.00002 2.11279 A50 2.12743 -0.00000 0.00000 -0.00001 -0.00001 2.12743 A51 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 A52 2.11869 -0.00000 0.00000 -0.00000 -0.00000 2.11868 A53 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A54 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21021 -0.00000 0.00000 -0.00000 -0.00000 2.21021 A57 1.92701 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10141 0.00001 0.00000 0.00002 0.00002 2.10143 A59 2.25475 0.00000 0.00000 0.00001 0.00001 2.25476 A60 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A61 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A62 2.13542 0.00000 0.00000 0.00001 0.00001 2.13543 A63 2.12172 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09415 -0.00003 0.00000 -0.00009 -0.00009 2.09407 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99604 0.00000 0.00000 0.00001 0.00001 1.99605 A67 2.12726 -0.00000 0.00000 -0.00001 -0.00001 2.12725 A68 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A69 2.11254 0.00001 0.00000 0.00001 0.00001 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06869 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11220 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07890 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09362 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09296 -0.00005 0.00000 -0.00013 -0.00013 2.09283 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09664 -0.00001 0.00000 -0.00003 -0.00003 2.09661 A83 2.09803 -0.00002 0.00000 -0.00006 -0.00006 2.09797 A84 3.14091 0.00003 0.00000 0.00007 0.00007 3.14098 A85 3.13923 0.00014 0.00000 0.00036 0.00036 3.13959 D1 0.00760 0.00010 0.00000 0.00025 0.00025 0.00785 D2 3.10896 0.00011 0.00000 0.00029 0.00029 3.10925 D3 -0.00272 -0.00011 0.00000 -0.00029 -0.00029 -0.00301 D4 3.13439 0.00004 0.00000 0.00010 0.00010 3.13449 D5 -2.76935 -0.00021 0.00000 -0.00053 -0.00053 -2.76988 D6 -0.68841 -0.00023 0.00000 -0.00058 -0.00058 -0.68899 D7 1.43839 -0.00022 0.00000 -0.00057 -0.00057 1.43782 D8 -3.10461 -0.00016 0.00000 -0.00041 -0.00041 -3.10503 D9 -0.00970 0.00005 0.00000 0.00012 0.00012 -0.00958 D10 -0.98105 -0.00008 0.00000 -0.00020 -0.00020 -0.98125 D11 1.11582 -0.00007 0.00000 -0.00017 -0.00017 1.11565 D12 -3.11995 -0.00009 0.00000 -0.00023 -0.00023 -3.12019 D13 2.21819 -0.00033 0.00000 -0.00086 -0.00086 2.21733 D14 -1.96812 -0.00032 0.00000 -0.00083 -0.00083 -1.96896 D15 0.07929 -0.00035 0.00000 -0.00090 -0.00090 0.07839 D16 0.00715 -0.00004 0.00000 -0.00009 -0.00009 0.00706 D17 -3.13892 0.00001 0.00000 0.00003 0.00003 -3.13888 D18 3.09625 0.00020 0.00000 0.00051 0.00051 3.09676 D19 -0.04982 0.00025 0.00000 0.00064 0.00064 -0.04918 D20 -0.01025 -0.00005 0.00000 -0.00014 -0.00014 -0.01039 D21 -3.10874 -0.00007 0.00000 -0.00018 -0.00018 -3.10892 D22 0.00825 -0.00004 0.00000 -0.00010 -0.00010 0.00815 D23 -3.13409 -0.00004 0.00000 -0.00012 -0.00012 -3.13420 D24 0.00940 -0.00004 0.00000 -0.00011 -0.00011 0.00929 D25 -3.13410 -0.00003 0.00000 -0.00008 -0.00008 -3.13418 D26 -0.00130 0.00001 0.00000 0.00002 0.00002 -0.00128 D27 -3.13822 -0.00004 0.00000 -0.00011 -0.00011 -3.13833 D28 -0.00532 0.00002 0.00000 0.00006 0.00006 -0.00526 D29 3.13822 0.00001 0.00000 0.00003 0.00003 3.13825 D30 -0.92206 -0.00004 0.00000 -0.00011 -0.00011 -0.92216 D31 1.26359 0.00005 0.00000 0.00012 0.00012 1.26371 D32 -2.97658 -0.00003 0.00000 -0.00008 -0.00008 -2.97666 D33 -2.99394 0.00005 0.00000 0.00013 0.00013 -2.99381 D34 -0.80830 0.00014 0.00000 0.00036 0.00036 -0.80793 D35 1.23472 0.00006 0.00000 0.00016 0.00016 1.23488 D36 1.16502 -0.00006 0.00000 -0.00017 -0.00017 1.16485 D37 -2.93252 0.00002 0.00000 0.00006 0.00006 -2.93246 D38 -0.88950 -0.00006 0.00000 -0.00014 -0.00014 -0.88964 D39 1.13797 0.00001 0.00000 0.00003 0.00003 1.13800 D40 -0.95130 -0.00002 0.00000 -0.00006 -0.00006 -0.95136 D41 -3.04680 0.00001 0.00000 0.00002 0.00002 -3.04679 D42 -3.09327 -0.00008 0.00000 -0.00022 -0.00022 -3.09349 D43 1.10065 -0.00012 0.00000 -0.00031 -0.00031 1.10033 D44 -0.99486 -0.00009 0.00000 -0.00023 -0.00023 -0.99509 D45 -0.98434 0.00004 0.00000 0.00010 0.00010 -0.98424 D46 -3.07361 0.00000 0.00000 0.00001 0.00001 -3.07360 D47 1.11407 0.00003 0.00000 0.00009 0.00009 1.11416 D48 -3.10063 -0.00001 0.00000 -0.00003 -0.00003 -3.10066 D49 0.05323 -0.00005 0.00000 -0.00014 -0.00014 0.05309 D50 1.12737 0.00005 0.00000 0.00013 0.00013 1.12749 D51 -2.00196 0.00001 0.00000 0.00002 0.00002 -2.00195 D52 -0.98946 -0.00007 0.00000 -0.00018 -0.00018 -0.98965 D53 2.16439 -0.00011 0.00000 -0.00029 -0.00029 2.16410 D54 1.11841 -0.00001 0.00000 -0.00002 -0.00002 1.11839 D55 -0.99268 0.00007 0.00000 0.00017 0.00017 -0.99250 D56 -3.07412 0.00004 0.00000 0.00010 0.00010 -3.07402 D57 -1.10050 -0.00010 0.00000 -0.00026 -0.00026 -1.10077 D58 3.07159 -0.00003 0.00000 -0.00007 -0.00007 3.07152 D59 0.99015 -0.00006 0.00000 -0.00015 -0.00015 0.99000 D60 -3.13270 0.00006 0.00000 0.00015 0.00015 -3.13256 D61 1.03940 0.00013 0.00000 0.00034 0.00034 1.03973 D62 -1.04205 0.00010 0.00000 0.00026 0.00026 -1.04179 D63 1.93228 -0.00006 0.00000 -0.00016 -0.00016 1.93212 D64 -1.25519 -0.00005 0.00000 -0.00012 -0.00012 -1.25531 D65 -2.15084 0.00005 0.00000 0.00012 0.00012 -2.15072 D66 0.94487 0.00006 0.00000 0.00016 0.00016 0.94503 D67 -0.10336 -0.00008 0.00000 -0.00021 -0.00021 -0.10358 D68 2.99235 -0.00007 0.00000 -0.00017 -0.00017 2.99218 D69 0.00743 -0.00003 0.00000 -0.00007 -0.00007 0.00736 D70 -3.13290 -0.00006 0.00000 -0.00015 -0.00015 -3.13305 D71 3.13731 0.00001 0.00000 0.00004 0.00004 3.13735 D72 -0.00302 -0.00002 0.00000 -0.00004 -0.00004 -0.00306 D73 3.13472 0.00000 0.00000 0.00001 0.00001 3.13474 D74 0.00311 -0.00003 0.00000 -0.00008 -0.00008 0.00303 D75 0.00452 -0.00003 0.00000 -0.00009 -0.00009 0.00443 D76 -3.12710 -0.00007 0.00000 -0.00018 -0.00018 -3.12728 D77 -3.13972 0.00000 0.00000 0.00001 0.00001 -3.13971 D78 0.00311 -0.00001 0.00000 -0.00003 -0.00003 0.00308 D79 0.00064 0.00003 0.00000 0.00009 0.00009 0.00073 D80 -3.13971 0.00002 0.00000 0.00004 0.00004 -3.13966 D81 -0.00364 0.00007 0.00000 0.00017 0.00017 -0.00348 D82 -3.13942 -0.00003 0.00000 -0.00007 -0.00007 -3.13949 D83 3.12787 0.00010 0.00000 0.00026 0.00026 3.12813 D84 -0.00790 0.00001 0.00000 0.00002 0.00002 -0.00789 D85 -0.00230 0.00011 0.00000 0.00028 0.00028 -0.00201 D86 -3.13890 -0.00006 0.00000 -0.00016 -0.00016 -3.13906 D87 3.14009 0.00012 0.00000 0.00031 0.00031 3.14040 D88 0.00349 -0.00005 0.00000 -0.00013 -0.00013 0.00335 D89 -3.10032 -0.00005 0.00000 -0.00013 -0.00013 -3.10045 D90 0.03850 0.00002 0.00000 0.00006 0.00006 0.03857 D91 0.04044 -0.00006 0.00000 -0.00015 -0.00015 0.04028 D92 -3.10393 0.00002 0.00000 0.00004 0.00004 -3.10389 D93 3.14001 0.00005 0.00000 0.00013 0.00013 3.14014 D94 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D95 -0.00284 0.00007 0.00000 0.00018 0.00018 -0.00266 D96 3.14076 0.00002 0.00000 0.00004 0.00004 3.14081 D97 -3.13853 -0.00010 0.00000 -0.00026 -0.00026 -3.13879 D98 0.00103 -0.00005 0.00000 -0.00012 -0.00012 0.00091 D99 -0.00270 -0.00001 0.00000 -0.00002 -0.00002 -0.00272 D100 3.13686 0.00005 0.00000 0.00012 0.00012 3.13698 D101 3.14158 0.00003 0.00000 0.00008 0.00008 -3.14153 D102 0.00399 0.00000 0.00000 0.00001 0.00001 0.00400 D103 0.00271 -0.00004 0.00000 -0.00011 -0.00011 0.00260 D104 -3.13487 -0.00007 0.00000 -0.00018 -0.00018 -3.13505 D105 -3.14154 -0.00002 0.00000 -0.00005 -0.00005 -3.14158 D106 0.00310 -0.00009 0.00000 -0.00023 -0.00023 0.00287 D107 -0.00263 0.00005 0.00000 0.00014 0.00014 -0.00249 D108 -3.14118 -0.00002 0.00000 -0.00004 -0.00004 -3.14122 D109 -0.00130 0.00001 0.00000 0.00004 0.00004 -0.00127 D110 -3.14036 -0.00001 0.00000 -0.00003 -0.00003 -3.14039 D111 3.13635 0.00004 0.00000 0.00011 0.00011 3.13646 D112 -0.00270 0.00001 0.00000 0.00004 0.00004 -0.00266 D113 0.00114 -0.00004 0.00000 -0.00009 -0.00009 0.00104 D114 -3.13984 -0.00004 0.00000 -0.00009 -0.00009 -3.13993 D115 3.13967 0.00003 0.00000 0.00009 0.00009 3.13975 D116 -0.00131 0.00003 0.00000 0.00009 0.00009 -0.00122 D117 -0.00025 0.00001 0.00000 0.00001 0.00001 -0.00023 D118 3.14134 -0.00001 0.00000 -0.00002 -0.00002 3.14132 D119 3.13881 0.00003 0.00000 0.00008 0.00008 3.13889 D120 -0.00279 0.00002 0.00000 0.00005 0.00005 -0.00274 D121 0.00033 0.00001 0.00000 0.00001 0.00001 0.00035 D122 -3.14126 0.00002 0.00000 0.00005 0.00005 -3.14121 D123 3.14131 0.00001 0.00000 0.00001 0.00001 3.14132 D124 -0.00028 0.00002 0.00000 0.00005 0.00005 -0.00023 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.044403 0.001800 NO RMS Displacement 0.003162 0.001200 NO Predicted change in Energy=-7.419209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748917 -1.719648 2.549439 2 9 0 -3.590222 -1.144131 1.744000 3 9 0 -7.058169 -1.219393 -1.415404 4 8 0 -0.922969 0.299290 -1.308253 5 7 0 -2.148997 2.078186 0.709179 6 7 0 1.556437 -1.009095 0.217137 7 7 0 -1.850648 2.793521 -0.409614 8 7 0 -3.392108 3.881224 0.823621 9 7 0 8.692137 0.915203 -1.611442 10 6 0 -1.591921 -0.203189 -0.162804 11 6 0 -0.892420 -1.555277 0.233056 12 6 0 -1.460433 0.822650 0.996287 13 6 0 -3.077627 -0.474223 -0.486471 14 6 0 -0.815313 -2.525537 -0.959336 15 6 0 0.479146 -1.371090 0.842928 16 6 0 -3.997850 -0.928711 0.459288 17 6 0 -3.575208 -0.284043 -1.780257 18 6 0 2.664304 -0.969637 1.044345 19 6 0 -5.330745 -1.185998 0.183943 20 6 0 -4.906640 -0.525798 -2.110970 21 6 0 -3.065480 2.748271 1.430809 22 6 0 2.412487 -1.326332 2.345916 23 6 0 -5.757557 -0.973952 -1.116075 24 6 0 3.967881 -0.566805 0.486544 25 6 0 -2.626004 3.860523 -0.297617 26 6 0 5.133348 -0.557328 1.272588 27 6 0 4.066412 -0.183276 -0.861284 28 6 0 6.353096 -0.176629 0.737125 29 6 0 5.282117 0.199695 -1.408498 30 6 0 6.436891 0.206129 -0.611814 31 6 0 7.691162 0.599571 -1.168364 32 1 0 -1.521249 -2.008020 1.001308 33 1 0 -0.404203 1.043732 1.152720 34 1 0 -1.879579 0.430001 1.919765 35 1 0 -0.187585 -2.117325 -1.750316 36 1 0 -1.810022 -2.721348 -1.363359 37 1 0 -0.387975 -3.475786 -0.632522 38 1 0 -1.095858 1.256961 -1.364733 39 1 0 -2.892122 0.054515 -2.546937 40 1 0 -6.002624 -1.535856 0.956174 41 1 0 -5.273738 -0.374992 -3.117830 42 1 0 -3.459808 2.382093 2.365971 43 1 0 3.091299 -1.376780 3.181943 44 1 0 -2.634262 4.640066 -1.043999 45 1 0 5.095243 -0.852678 2.313388 46 1 0 3.176424 -0.186341 -1.475577 47 1 0 7.241770 -0.175805 1.355594 48 1 0 5.341868 0.494209 -2.448813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450626 0.000000 3 F 8.770452 4.691925 0.000000 4 O 4.664022 4.302784 6.321279 0.000000 5 N 5.119376 3.678493 6.283936 2.955952 0.000000 6 N 2.568387 5.370069 8.770453 3.191572 4.848057 7 N 5.990195 4.813448 6.650817 2.808795 1.361035 8 N 7.176093 5.112783 6.668549 4.844770 2.193027 9 N 9.346129 12.897914 15.895505 9.639581 11.147556 10 C 3.890428 2.917959 5.699259 1.418462 2.505068 11 C 2.843701 3.119315 6.391142 2.411635 3.873982 12 C 3.709015 2.993878 6.428129 2.423567 1.460453 13 C 5.040860 2.384645 4.154866 2.432325 2.967613 14 C 3.925273 4.112958 6.394314 2.848329 5.075128 15 C 1.762513 4.174110 7.869827 3.063277 4.338494 16 C 5.246533 1.364937 3.600627 3.753276 3.538662 17 C 6.285323 3.627722 3.624778 2.756345 3.716382 18 C 2.548830 6.295956 10.031911 4.473636 5.706964 19 C 6.545430 2.337724 2.354362 4.884795 4.588496 20 C 7.424959 4.120205 2.365157 4.146657 4.726370 21 C 5.980239 3.940081 6.307523 4.253272 1.345252 22 C 1.721507 6.035562 10.190794 5.207769 5.922566 23 C 7.505082 3.592539 1.356993 5.003132 5.066439 24 C 3.993284 7.683711 11.207902 5.281271 6.667964 25 C 7.115766 5.490399 6.833673 4.074812 2.101880 26 C 4.712173 8.755983 12.501868 6.638787 7.765044 27 C 4.999924 8.144617 11.186460 5.032551 6.797932 28 C 6.088695 10.040887 13.622876 7.573056 8.796054 29 C 6.316569 9.511178 12.421615 6.206694 7.952028 30 C 6.786397 10.388265 13.593914 7.393324 8.886343 31 C 8.209483 11.781001 14.863123 8.620498 10.126214 32 H 2.762883 2.361894 6.092611 3.318990 4.144453 33 H 3.304055 3.909869 7.482798 2.622918 2.076327 34 H 3.453473 2.331327 6.376649 3.369316 2.062673 35 H 4.418493 4.973459 6.937101 2.564417 5.243908 36 H 4.781376 3.913107 5.459086 3.148675 5.238878 37 H 3.808073 4.619400 7.084893 3.872213 5.978961 38 H 5.252060 4.653098 6.456319 0.974790 2.466703 39 H 6.509829 4.509572 4.501017 2.339192 3.905096 40 H 6.939422 2.567841 2.615091 5.856474 5.288927 41 H 8.378449 5.202230 2.606811 4.760086 5.516166 42 H 5.879737 3.583032 6.341743 4.926819 2.134372 43 H 2.450382 6.838459 11.143252 6.251832 6.746262 44 H 8.050134 6.491821 7.351337 4.673402 3.142028 45 H 4.438232 8.708986 12.717853 7.117737 7.977623 46 H 4.944145 7.554504 10.286774 4.131447 6.185576 47 H 6.779813 10.882121 14.603279 8.601439 9.679093 48 H 7.139950 10.002303 12.560465 6.370796 8.282207 6 7 8 9 10 6 N 0.000000 7 N 5.144019 0.000000 8 N 6.983634 2.253900 0.000000 9 N 7.613464 10.776029 12.678951 0.000000 10 C 3.272001 3.017968 4.571230 10.445630 0.000000 11 C 2.509078 4.499253 6.012716 10.068226 1.572942 12 C 3.614397 2.452174 3.621610 10.482532 1.553424 13 C 4.717595 3.491352 4.559075 11.904764 1.544521 14 C 3.051046 5.446695 7.131998 10.131907 2.575049 15 C 1.297386 4.933638 6.524859 8.871544 2.581628 16 C 5.560144 4.384116 4.861598 12.989369 2.588798 17 C 5.554193 3.784728 4.915604 12.326980 2.560492 18 C 1.383185 6.054763 7.762712 6.851321 4.490000 19 C 6.889534 5.319771 5.462989 14.292645 3.881360 20 C 6.886582 4.821989 5.507039 13.684032 3.858340 21 C 6.078891 2.205679 1.326253 12.282385 3.663618 22 C 2.316282 6.537619 7.945398 7.753655 4.856996 23 C 7.434595 5.473288 5.738511 14.581082 4.342272 24 C 2.466427 6.778656 8.606279 5.377405 5.609391 25 C 6.439795 1.323711 1.358131 11.768660 4.195385 26 C 3.756642 7.926802 9.622147 4.811544 6.885855 27 C 2.853934 6.639046 8.659595 4.813183 5.701315 28 C 4.896052 8.799899 10.556640 3.489839 7.995865 29 C 4.240820 7.655198 9.683915 3.490183 6.997604 30 C 5.097328 8.684399 10.591318 2.566745 8.051768 31 C 6.491708 9.820146 11.729286 1.139251 9.371830 32 H 3.329404 5.015377 6.181819 10.940062 2.148853 33 H 2.988900 2.755876 4.133672 9.507918 2.167047 34 H 4.095869 3.318595 3.924311 11.156434 2.195626 35 H 2.853184 5.355341 7.271638 9.384295 2.855918 36 H 4.094242 5.596879 7.133011 11.116717 2.798218 37 H 3.253801 6.441531 8.079033 10.133484 3.518524 38 H 3.830403 1.960351 4.116846 9.797066 1.955185 39 H 5.344254 3.626978 5.123901 11.653798 2.727824 40 H 7.613347 6.152056 6.014742 15.117419 4.741563 41 H 7.627278 5.393649 6.098438 14.106008 4.724137 42 H 6.424979 3.234585 2.151934 12.870173 4.070306 43 H 3.358730 7.396860 8.674264 7.720046 5.873431 44 H 7.146008 2.103859 2.153643 11.936663 5.031908 45 H 4.116052 8.303910 9.831804 5.609576 7.160413 46 H 2.483256 5.940312 8.060832 5.626273 4.945782 47 H 5.857770 9.726506 11.393939 3.478098 8.963279 48 H 4.867926 7.821602 9.922854 3.478898 7.334141 11 12 13 14 15 11 C 0.000000 12 C 2.561191 0.000000 13 C 2.541953 2.548680 0.000000 14 C 1.539203 3.930775 3.090235 0.000000 15 C 1.512303 2.932231 3.901577 2.501304 0.000000 16 C 3.176076 3.129556 1.395646 3.832869 4.515127 17 C 3.587034 3.661453 1.399156 3.649003 4.949803 18 C 3.694788 4.497561 5.963104 4.306193 2.230841 19 C 4.453932 4.435526 2.456139 4.846708 5.850073 20 C 4.761118 4.832153 2.446824 4.697251 6.200541 21 C 4.967628 2.544209 3.749744 6.212011 5.466178 22 C 3.929250 4.630241 6.236173 4.772994 2.449242 23 C 5.082091 5.114209 2.797884 5.182447 6.549189 24 C 4.966273 5.626457 7.112982 5.367136 3.597938 25 C 5.711201 3.501630 4.362299 6.670699 6.189714 26 C 6.195677 6.742301 8.397696 6.651458 4.744303 27 C 5.260226 5.916795 7.159778 5.415444 4.145324 28 C 7.392717 7.881431 9.514425 7.731845 5.995100 29 C 6.625673 7.185614 8.437394 6.693825 5.532162 30 C 7.585193 8.082933 9.539635 7.757398 6.332347 31 C 8.960203 9.406762 10.843654 9.064773 7.742221 32 H 1.091153 2.831328 2.643545 2.147159 2.105314 33 H 2.799819 1.090399 3.484011 4.167670 2.589911 34 H 2.785821 1.087506 2.836003 4.261113 3.157070 35 H 2.178636 4.219884 3.556604 1.089188 2.779624 36 H 2.179507 4.272009 2.724945 1.091340 3.454155 37 H 2.166113 4.720142 4.032982 1.091971 2.712673 38 H 3.240833 2.428158 2.774122 3.814491 3.776380 39 H 3.783992 3.897974 2.135298 3.672911 4.988885 40 H 5.161149 5.118170 3.429853 5.617547 6.484853 41 H 5.640696 5.735991 3.428819 5.400138 7.055174 42 H 5.161753 2.881909 4.054754 6.491213 5.649903 43 H 4.959618 5.507526 7.233776 5.807878 3.506333 44 H 6.561033 4.484785 5.163658 7.393348 7.027644 45 H 6.377581 6.893356 8.647441 6.960162 4.872305 46 H 4.620488 5.350571 6.338325 4.655353 3.748920 47 H 8.326349 8.766661 10.486763 8.706131 6.886553 48 H 7.089370 7.632030 8.699227 7.017712 6.161247 16 17 18 19 20 16 C 0.000000 17 C 2.368498 0.000000 18 C 6.687920 6.883308 0.000000 19 C 1.385143 2.784514 8.044124 0.000000 20 C 2.755806 1.393028 8.214147 2.425357 0.000000 21 C 3.915784 4.445862 6.841244 4.707927 5.162712 22 C 6.694019 7.346030 1.372854 8.040614 8.606643 23 C 2.362284 2.383225 8.694549 1.384623 1.383734 24 C 7.973995 7.881404 1.474018 9.324131 9.246939 25 C 5.039010 4.502958 7.288255 5.745859 5.265867 26 C 9.174865 9.232198 2.513617 10.539337 10.594848 27 C 8.205602 7.697338 2.493128 9.508129 9.066129 28 C 10.381951 10.243044 3.785555 11.740399 11.619604 29 C 9.533085 8.878311 3.773158 10.820761 10.238680 30 C 10.550779 10.091959 4.284588 11.876384 11.465551 31 C 11.900332 11.317521 5.712075 13.213140 12.683043 32 H 2.755403 3.863670 4.312651 3.981968 4.831576 33 H 4.157605 4.518917 3.671666 5.493728 5.778152 34 H 2.909667 4.132212 4.834483 4.187491 5.130641 35 H 4.562156 3.851987 4.154588 5.573224 4.993246 36 H 3.364845 3.038115 5.374489 4.140886 3.868902 37 H 4.550916 4.654350 4.290580 5.508242 5.595228 38 H 4.065190 2.948649 4.990011 5.128423 4.272840 39 H 3.350635 1.081215 6.694780 3.865677 2.141287 40 H 2.152822 3.866191 8.685852 1.081740 3.410098 41 H 3.838003 2.163880 8.982751 3.400395 1.082252 42 H 3.858284 4.930802 7.105318 4.581804 5.531018 43 H 7.607210 8.382112 2.217524 8.941769 9.628402 44 H 5.927100 5.066981 7.994045 6.536198 5.743542 45 H 9.280507 9.605102 2.744742 10.646449 10.941639 46 H 7.467598 6.759209 2.688090 8.724979 8.115102 47 H 11.300411 11.262872 4.656204 12.667336 12.638173 48 H 9.884942 8.975906 4.638356 11.120215 10.304681 21 22 23 24 25 21 C 0.000000 22 C 6.888246 0.000000 23 C 5.252508 8.880269 0.000000 24 C 7.832594 2.540354 9.865004 0.000000 25 C 2.101832 7.699229 5.817959 7.980943 0.000000 26 C 8.841538 3.024315 11.157558 1.405798 9.065897 27 C 8.044348 3.785257 9.859029 1.404792 7.839544 28 C 9.886648 4.408902 12.277540 2.429872 9.899167 29 C 9.178196 4.965799 11.105736 2.430210 8.784879 30 C 10.046384 5.224215 12.261787 2.810663 9.776982 31 C 11.272886 6.627494 13.540560 4.238157 10.855226 32 H 5.019106 4.212713 4.847568 5.698477 6.111259 33 H 3.172567 3.869711 6.154420 4.706670 3.869649 34 H 2.649493 4.657053 5.121145 6.102503 4.152398 35 H 6.486591 4.915808 5.721376 4.967450 6.617468 36 H 6.268993 5.790887 4.324069 6.438040 6.717340 37 H 7.082743 4.618856 5.943518 5.356115 7.677393 38 H 3.730746 5.722831 5.173997 5.691643 3.202907 39 H 4.807165 7.347491 3.363900 7.526466 4.428990 40 H 5.215922 8.531669 2.161020 10.028489 6.488024 41 H 5.943171 9.478165 2.144728 9.921483 5.736173 42 H 1.078939 6.945263 5.354189 8.209678 3.158431 43 H 7.615014 1.078087 9.845683 2.947818 8.498484 44 H 3.144759 8.518163 6.424746 8.546482 1.079278 45 H 8.963435 2.724442 11.382407 2.165647 9.415373 46 H 7.484677 4.060417 8.975834 2.149668 7.171671 47 H 10.714256 5.062255 13.256270 3.409762 10.788791 48 H 9.529730 5.906358 11.275146 3.410266 8.913287 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385437 2.789960 0.000000 29 C 2.789881 1.387101 2.427409 0.000000 30 C 2.415173 2.415169 1.404693 1.402943 0.000000 31 C 3.720091 3.721017 2.454343 2.453786 1.427495 32 H 6.816287 6.166109 8.088826 7.547647 8.416449 33 H 5.765607 5.054518 6.879177 6.293367 7.114472 34 H 7.111596 6.592810 8.339279 7.900650 8.696130 35 H 6.315368 4.756828 7.261830 5.950047 7.111843 36 H 7.735734 6.420776 8.804778 7.670265 8.783308 37 H 6.529307 5.543872 7.629050 6.801562 7.754722 38 H 7.003578 5.383007 7.871461 6.465160 7.642868 39 H 8.909057 7.163740 9.813896 8.254412 9.528807 40 H 11.183359 10.320761 12.432188 11.659725 12.658382 41 H 11.296745 9.610783 12.250848 10.708788 11.989855 42 H 9.147568 8.581391 10.270992 9.768866 10.561566 43 H 2.913263 4.327005 4.249331 5.325139 5.300111 44 H 9.628875 8.258150 10.351113 9.083987 10.106057 45 H 1.082566 3.403694 2.126932 3.872318 3.387905 46 H 3.394052 1.081408 3.871355 2.141837 3.395697 47 H 2.144270 3.872660 1.082703 3.409024 2.159722 48 H 3.872730 2.146165 3.409224 1.082850 2.157923 31 32 33 34 35 31 C 0.000000 32 H 9.817104 0.000000 33 H 8.433246 3.253293 0.000000 34 H 10.058051 2.629812 1.772501 0.000000 35 H 8.354332 3.059746 4.297305 4.777155 0.000000 36 H 10.066729 2.486740 4.741604 4.551345 1.773945 37 H 9.064663 2.471447 4.859362 4.898390 1.770604 38 H 8.813764 4.054530 2.619431 3.476494 3.515600 39 H 10.686602 4.327053 4.566810 4.595395 3.558934 40 H 14.021180 4.506406 6.167271 4.668255 6.440332 41 H 13.146818 5.806483 6.630441 6.127454 5.547501 42 H 11.832711 4.989330 3.549636 2.550860 6.920696 43 H 6.632487 5.140937 4.711174 5.437571 5.968808 44 H 11.088528 7.044085 4.767846 5.203661 7.221318 45 H 4.579347 6.843562 5.931899 7.102700 6.783900 46 H 4.592918 5.614411 4.608895 6.121388 3.888540 47 H 2.678344 8.959522 7.745277 9.158837 8.283206 48 H 2.677655 8.078791 6.803701 8.440254 6.154906 36 37 38 39 40 36 H 0.000000 37 H 1.767914 0.000000 38 H 4.041902 4.841088 0.000000 39 H 3.205809 4.732733 2.463748 0.000000 40 H 4.935943 6.149111 6.104326 4.947351 0.000000 41 H 4.536616 6.297806 4.815735 2.486460 4.298417 42 H 6.532596 7.262360 4.557668 5.465945 4.878911 43 H 6.818399 5.573267 6.718715 8.406545 9.363695 44 H 7.414295 8.431024 3.730275 4.832452 7.313588 45 H 8.043201 6.754610 7.503924 9.393815 11.201403 46 H 5.594953 4.923021 4.510853 6.167097 9.591117 47 H 9.788127 8.547250 8.886452 10.861794 13.320032 48 H 7.916284 7.203532 6.572772 8.246305 12.017179 41 42 43 44 45 41 H 0.000000 42 H 6.400307 0.000000 43 H 10.519722 7.596838 0.000000 44 H 6.034766 4.172273 9.318963 0.000000 45 H 11.715036 9.146333 2.246077 10.059201 0.000000 46 H 8.610332 8.086651 4.808001 7.566012 4.299084 47 H 13.292446 11.049320 4.690874 11.246629 2.446039 48 H 10.672121 10.208612 6.345950 9.098366 4.955148 46 47 48 46 H 0.000000 47 H 4.954056 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2679740 0.0616698 0.0587619 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 3072.2744782844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000402 -0.000181 0.000231 Rot= 1.000000 -0.000001 0.000010 0.000013 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3167 605. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 590. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82405634 A.U. after 12 cycles NFock= 12 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 -0.000037191 -0.000134162 -0.000046699 2 9 0.000004868 -0.000002061 -0.000007228 3 9 -0.000023399 0.000086900 0.000020537 4 8 0.000395415 0.000085019 0.000221843 5 7 0.000889957 0.000596240 0.000549955 6 7 0.000021400 -0.000044802 0.000010072 7 7 0.000043001 0.000041534 0.000038187 8 7 -0.000073183 -0.000043722 -0.000045729 9 7 0.037806095 0.011857154 -0.016760896 10 6 -0.000564468 -0.000272198 0.000433955 11 6 -0.000006663 0.000469121 -0.000500766 12 6 -0.000253408 -0.000159952 -0.000372599 13 6 0.000043285 -0.000019540 -0.000114627 14 6 0.000060909 -0.000194813 0.000164360 15 6 -0.000070733 -0.000149827 0.000180096 16 6 0.000005459 -0.000021468 0.000010471 17 6 -0.000009391 0.000066881 0.000022927 18 6 -0.000044058 0.000031146 0.000081590 19 6 -0.000024065 0.000107352 0.000030897 20 6 0.000045916 -0.000204516 -0.000047438 21 6 -0.000602997 -0.000419137 -0.000382206 22 6 -0.000045439 0.000319859 0.000026337 23 6 0.000014078 -0.000041053 -0.000012527 24 6 0.000216718 -0.000295467 -0.000162053 25 6 -0.000023774 -0.000012466 -0.000006115 26 6 -0.000247565 -0.000032539 0.000010336 27 6 -0.000213589 0.000204158 0.000241634 28 6 0.000075601 0.000107646 -0.000589106 29 6 0.000520832 -0.000003455 0.000314303 30 6 -0.001127967 -0.000401709 0.000475383 31 6 -0.036882504 -0.011498648 0.016368777 32 1 0.000171483 -0.000160026 0.000057223 33 1 0.000036840 -0.000099167 -0.000138584 34 1 0.000136104 0.000128618 0.000122124 35 1 -0.000040317 0.000016449 -0.000029146 36 1 0.000008111 0.000085275 -0.000075800 37 1 -0.000037913 -0.000005552 0.000015106 38 1 -0.000289871 -0.000067551 -0.000200552 39 1 -0.000029192 0.000103063 0.000019961 40 1 0.000007225 -0.000043060 -0.000013116 41 1 -0.000007750 0.000031032 0.000007410 42 1 0.000126958 0.000079902 0.000087732 43 1 0.000019894 -0.000087227 -0.000028292 44 1 0.000016231 0.000010807 0.000014246 45 1 -0.000035943 0.000053883 0.000028710 46 1 -0.000000541 -0.000091569 -0.000011369 47 1 0.000017899 0.000026218 0.000017216 48 1 0.000007641 -0.000002573 -0.000026538 ------------------------------------------------------------------- Cartesian Forces: Max 0.037806095 RMS 0.005012772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020595 RMS 0.002669944 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 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)= 0.00316169 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33067 -0.00004 0.00000 -0.00004 -0.00004 3.33062 R2 3.25318 0.00006 0.00000 0.00007 0.00007 3.25325 R3 2.57936 -0.00001 0.00000 -0.00001 -0.00001 2.57935 R4 2.56435 0.00000 0.00000 0.00000 0.00000 2.56435 R5 2.68050 0.00004 0.00000 0.00005 0.00005 2.68055 R6 1.84209 -0.00000 0.00000 -0.00000 -0.00000 1.84208 R7 2.57198 0.00000 0.00000 0.00000 0.00000 2.57198 R8 2.75986 -0.00000 0.00000 -0.00000 -0.00000 2.75985 R9 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R10 2.45170 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61387 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50626 R14 2.56650 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97243 -0.00005 0.00000 -0.00005 -0.00005 2.97238 R17 2.93555 -0.00000 0.00000 -0.00000 -0.00000 2.93554 R18 2.91872 -0.00002 0.00000 -0.00002 -0.00002 2.91870 R19 2.90867 0.00000 0.00000 0.00000 0.00000 2.90867 R20 2.85784 0.00002 0.00000 0.00002 0.00002 2.85786 R21 2.06198 0.00001 0.00000 0.00001 0.00001 2.06199 R22 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06055 R23 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R24 2.63739 0.00000 0.00000 0.00000 0.00000 2.63739 R25 2.64402 -0.00000 0.00000 -0.00000 -0.00000 2.64402 R26 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R27 2.06233 0.00001 0.00000 0.00001 0.00001 2.06234 R28 2.06353 -0.00000 0.00000 -0.00001 -0.00001 2.06352 R29 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R30 2.63244 0.00000 0.00000 0.00000 0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59432 -0.00002 0.00000 -0.00003 -0.00003 2.59429 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65449 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65069 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55905 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88722 0.00001 0.00000 0.00001 0.00001 1.88722 A3 2.10608 0.00003 0.00000 0.00003 0.00003 2.10611 A4 1.90550 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A5 2.27047 -0.00001 0.00000 -0.00002 -0.00002 2.27045 A6 1.96554 0.00004 0.00000 0.00004 0.00004 1.96558 A7 1.79846 0.00000 0.00000 0.00000 0.00000 1.79846 A8 1.79879 -0.00000 0.00000 -0.00000 -0.00000 1.79879 A9 1.87340 -0.00006 0.00000 -0.00007 -0.00007 1.87333 A10 1.90571 -0.00006 0.00000 -0.00007 -0.00007 1.90565 A11 1.92472 -0.00001 0.00000 -0.00001 -0.00001 1.92471 A12 1.92008 0.00004 0.00000 0.00004 0.00004 1.92012 A13 1.90675 0.00005 0.00000 0.00006 0.00006 1.90681 A14 1.93228 0.00004 0.00000 0.00005 0.00005 1.93233 A15 1.94891 0.00004 0.00000 0.00005 0.00005 1.94896 A16 1.98245 0.00003 0.00000 0.00004 0.00004 1.98248 A17 1.85206 0.00005 0.00000 0.00006 0.00006 1.85212 A18 1.92170 0.00002 0.00000 0.00002 0.00002 1.92172 A19 1.88888 -0.00005 0.00000 -0.00006 -0.00006 1.88882 A20 1.86426 -0.00010 0.00000 -0.00011 -0.00011 1.86414 A21 1.96181 0.00001 0.00000 0.00001 0.00001 1.96182 A22 1.88662 0.00003 0.00000 0.00004 0.00004 1.88665 A23 1.87090 -0.00002 0.00000 -0.00002 -0.00002 1.87088 A24 1.89962 -0.00001 0.00000 -0.00001 -0.00001 1.89961 A25 1.94181 0.00002 0.00000 0.00002 0.00002 1.94182 A26 1.90151 -0.00002 0.00000 -0.00003 -0.00003 1.90149 A27 2.15242 -0.00003 0.00000 -0.00003 -0.00003 2.15239 A28 2.10832 0.00002 0.00000 0.00003 0.00003 2.10835 A29 2.02238 0.00000 0.00000 0.00001 0.00001 2.02239 A30 1.93393 0.00001 0.00000 0.00001 0.00001 1.93393 A31 1.93289 -0.00001 0.00000 -0.00001 -0.00001 1.93288 A32 1.91379 0.00000 0.00000 0.00000 0.00000 1.91379 A33 1.90043 -0.00005 0.00000 -0.00006 -0.00006 1.90037 A34 1.89436 0.00003 0.00000 0.00003 0.00003 1.89439 A35 1.88742 0.00002 0.00000 0.00003 0.00003 1.88745 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10040 -0.00000 0.00000 -0.00001 -0.00001 2.10039 A38 2.20501 0.00002 0.00000 0.00002 0.00002 2.20503 A39 2.08553 -0.00001 0.00000 -0.00001 -0.00001 2.08552 A40 2.03215 0.00001 0.00000 0.00001 0.00001 2.03216 A41 2.16550 -0.00000 0.00000 -0.00000 -0.00000 2.16550 A42 2.13630 -0.00001 0.00000 -0.00001 -0.00001 2.13629 A43 2.06414 0.00001 0.00000 0.00001 0.00001 2.06415 A44 2.08270 -0.00000 0.00000 -0.00000 -0.00000 2.08270 A45 1.99617 -0.00005 0.00000 -0.00005 -0.00005 1.99612 A46 2.08268 0.00003 0.00000 0.00003 0.00003 2.08271 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04296 -0.00000 0.00000 -0.00000 -0.00000 2.04296 A49 2.11279 0.00001 0.00000 0.00001 0.00001 2.11280 A50 2.12743 -0.00000 0.00000 -0.00000 -0.00000 2.12743 A51 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 A52 2.11868 -0.00000 0.00000 -0.00000 -0.00000 2.11868 A53 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A54 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21021 -0.00000 0.00000 -0.00000 -0.00000 2.21021 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92701 A58 2.10143 -0.00001 0.00000 -0.00001 -0.00001 2.10142 A59 2.25476 -0.00002 0.00000 -0.00002 -0.00002 2.25474 A60 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A61 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A62 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A63 2.12167 0.00005 0.00000 0.00006 0.00006 2.12172 A64 2.09407 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99605 0.00000 0.00000 0.00000 0.00000 1.99605 A67 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A68 2.15989 0.00000 0.00000 0.00000 0.00000 2.15989 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11254 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06869 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A73 2.07890 -0.00002 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09283 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09661 0.00004 0.00000 0.00005 0.00005 2.09666 A83 2.09797 0.00003 0.00000 0.00004 0.00004 2.09801 A84 3.14098 0.00003 0.00000 0.00003 0.00003 3.14101 A85 3.13959 0.00012 0.00000 0.00014 0.00014 3.13973 D1 0.00785 0.00008 0.00000 0.00010 0.00010 0.00794 D2 3.10925 0.00010 0.00000 0.00012 0.00012 3.10936 D3 -0.00301 -0.00010 0.00000 -0.00011 -0.00011 -0.00313 D4 3.13449 0.00004 0.00000 0.00005 0.00005 3.13454 D5 -2.76988 -0.00020 0.00000 -0.00023 -0.00023 -2.77011 D6 -0.68899 -0.00022 0.00000 -0.00025 -0.00025 -0.68925 D7 1.43782 -0.00021 0.00000 -0.00025 -0.00025 1.43757 D8 -3.10503 -0.00016 0.00000 -0.00019 -0.00019 -3.10521 D9 -0.00958 0.00004 0.00000 0.00005 0.00005 -0.00953 D10 -0.98125 -0.00008 0.00000 -0.00009 -0.00009 -0.98134 D11 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3.13825 0.00001 0.00000 0.00001 0.00001 3.13826 D30 -0.92216 -0.00004 0.00000 -0.00005 -0.00005 -0.92221 D31 1.26371 0.00005 0.00000 0.00005 0.00005 1.26376 D32 -2.97666 -0.00003 0.00000 -0.00003 -0.00003 -2.97669 D33 -2.99381 0.00004 0.00000 0.00005 0.00005 -2.99375 D34 -0.80793 0.00013 0.00000 0.00015 0.00015 -0.80778 D35 1.23488 0.00006 0.00000 0.00007 0.00007 1.23495 D36 1.16485 -0.00006 0.00000 -0.00007 -0.00007 1.16479 D37 -2.93246 0.00003 0.00000 0.00003 0.00003 -2.93243 D38 -0.88964 -0.00005 0.00000 -0.00005 -0.00005 -0.88969 D39 1.13800 0.00001 0.00000 0.00001 0.00001 1.13801 D40 -0.95136 -0.00002 0.00000 -0.00003 -0.00003 -0.95139 D41 -3.04679 0.00000 0.00000 0.00001 0.00001 -3.04678 D42 -3.09349 -0.00007 0.00000 -0.00009 -0.00009 -3.09358 D43 1.10033 -0.00011 0.00000 -0.00013 -0.00013 1.10021 D44 -0.99509 -0.00008 0.00000 -0.00009 -0.00009 -0.99518 D45 -0.98424 0.00004 0.00000 0.00004 0.00004 -0.98420 D46 -3.07360 0.00000 0.00000 0.00000 0.00000 -3.07360 D47 1.11416 0.00003 0.00000 0.00003 0.00003 1.11419 D48 -3.10066 -0.00001 0.00000 -0.00001 -0.00001 -3.10067 D49 0.05309 -0.00005 0.00000 -0.00006 -0.00006 0.05303 D50 1.12749 0.00004 0.00000 0.00004 0.00004 1.12754 D51 -2.00195 -0.00000 0.00000 -0.00000 -0.00000 -2.00195 D52 -0.98965 -0.00006 0.00000 -0.00007 -0.00007 -0.98972 D53 2.16410 -0.00010 0.00000 -0.00012 -0.00012 2.16398 D54 1.11839 0.00000 0.00000 0.00000 0.00000 1.11839 D55 -0.99250 0.00007 0.00000 0.00008 0.00008 -0.99243 D56 -3.07402 0.00004 0.00000 0.00004 0.00004 -3.07398 D57 -1.10077 -0.00009 0.00000 -0.00010 -0.00010 -1.10087 D58 3.07152 -0.00002 0.00000 -0.00003 -0.00003 3.07150 D59 0.99000 -0.00005 0.00000 -0.00006 -0.00006 0.98994 D60 -3.13256 0.00005 0.00000 0.00006 0.00006 -3.13250 D61 1.03973 0.00012 0.00000 0.00013 0.00013 1.03987 D62 -1.04179 0.00009 0.00000 0.00010 0.00010 -1.04168 D63 1.93212 -0.00006 0.00000 -0.00007 -0.00007 1.93204 D64 -1.25531 -0.00004 0.00000 -0.00005 -0.00005 -1.25537 D65 -2.15072 0.00003 0.00000 0.00004 0.00004 -2.15068 D66 0.94503 0.00005 0.00000 0.00006 0.00006 0.94509 D67 -0.10358 -0.00008 0.00000 -0.00009 -0.00009 -0.10367 D68 2.99218 -0.00006 0.00000 -0.00007 -0.00007 2.99211 D69 0.00736 -0.00003 0.00000 -0.00003 -0.00003 0.00733 D70 -3.13305 -0.00005 0.00000 -0.00006 -0.00006 -3.13311 D71 3.13735 0.00001 0.00000 0.00001 0.00001 3.13737 D72 -0.00306 -0.00001 0.00000 -0.00002 -0.00002 -0.00307 D73 3.13474 0.00000 0.00000 0.00001 0.00001 3.13474 D74 0.00303 -0.00003 0.00000 -0.00003 -0.00003 0.00300 D75 0.00443 -0.00003 0.00000 -0.00004 -0.00004 0.00439 D76 -3.12728 -0.00006 0.00000 -0.00007 -0.00007 -3.12735 D77 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 D78 0.00308 -0.00001 0.00000 -0.00001 -0.00001 0.00307 D79 0.00073 0.00003 0.00000 0.00004 0.00004 0.00076 D80 -3.13966 0.00001 0.00000 0.00002 0.00002 -3.13965 D81 -0.00348 0.00006 0.00000 0.00007 0.00007 -0.00341 D82 -3.13949 -0.00003 0.00000 -0.00003 -0.00003 -3.13952 D83 3.12813 0.00009 0.00000 0.00011 0.00011 3.12824 D84 -0.00789 0.00001 0.00000 0.00001 0.00001 -0.00788 D85 -0.00201 0.00010 0.00000 0.00011 0.00011 -0.00190 D86 -3.13906 -0.00006 0.00000 -0.00007 -0.00007 -3.13913 D87 3.14040 0.00011 0.00000 0.00013 0.00013 3.14053 D88 0.00335 -0.00005 0.00000 -0.00006 -0.00006 0.00330 D89 -3.10045 -0.00004 0.00000 -0.00005 -0.00005 -3.10050 D90 0.03857 0.00002 0.00000 0.00003 0.00003 0.03859 D91 0.04028 -0.00006 0.00000 -0.00006 -0.00006 0.04022 D92 -3.10389 0.00001 0.00000 0.00002 0.00002 -3.10387 D93 3.14014 0.00005 0.00000 0.00006 0.00006 3.14020 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00266 0.00006 0.00000 0.00007 0.00007 -0.00259 D96 3.14081 0.00002 0.00000 0.00002 0.00002 3.14082 D97 -3.13879 -0.00009 0.00000 -0.00011 -0.00011 -3.13890 D98 0.00091 -0.00004 0.00000 -0.00005 -0.00005 0.00086 D99 -0.00272 -0.00001 0.00000 -0.00001 -0.00001 -0.00272 D100 3.13698 0.00004 0.00000 0.00005 0.00005 3.13703 D101 -3.14153 0.00003 0.00000 0.00003 0.00003 -3.14150 D102 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D103 0.00260 -0.00004 0.00000 -0.00005 -0.00005 0.00255 D104 -3.13505 -0.00007 0.00000 -0.00008 -0.00008 -3.13513 D105 -3.14158 -0.00002 0.00000 -0.00002 -0.00002 3.14158 D106 0.00287 -0.00008 0.00000 -0.00010 -0.00010 0.00277 D107 -0.00249 0.00005 0.00000 0.00006 0.00006 -0.00243 D108 -3.14122 -0.00001 0.00000 -0.00002 -0.00002 -3.14124 D109 -0.00127 0.00001 0.00000 0.00001 0.00001 -0.00125 D110 -3.14039 -0.00001 0.00000 -0.00001 -0.00001 -3.14040 D111 3.13646 0.00004 0.00000 0.00004 0.00004 3.13651 D112 -0.00266 0.00001 0.00000 0.00002 0.00002 -0.00265 D113 0.00104 -0.00003 0.00000 -0.00004 -0.00004 0.00101 D114 -3.13993 -0.00003 0.00000 -0.00004 -0.00004 -3.13997 D115 3.13975 0.00003 0.00000 0.00004 0.00004 3.13979 D116 -0.00122 0.00003 0.00000 0.00004 0.00004 -0.00118 D117 -0.00023 0.00001 0.00000 0.00001 0.00001 -0.00023 D118 3.14132 -0.00001 0.00000 -0.00001 -0.00001 3.14131 D119 3.13889 0.00003 0.00000 0.00003 0.00003 3.13893 D120 -0.00274 0.00002 0.00000 0.00002 0.00002 -0.00272 D121 0.00035 0.00000 0.00000 0.00001 0.00001 0.00035 D122 -3.14121 0.00002 0.00000 0.00002 0.00002 -3.14119 D123 3.14132 0.00001 0.00000 0.00001 0.00001 3.14133 D124 -0.00023 0.00002 0.00000 0.00002 0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.043021 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044903 0.001800 NO RMS Displacement 0.003162 0.001200 NO Predicted change in Energy=-2.239768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748104 -1.719949 2.549637 2 9 0 -3.590879 -1.144210 1.744030 3 9 0 -7.058825 -1.218934 -1.415397 4 8 0 -0.923460 0.299115 -1.308083 5 7 0 -2.149394 2.078118 0.709249 6 7 0 1.555889 -1.009376 0.217445 7 7 0 -1.850935 2.793471 -0.409505 8 7 0 -3.392740 3.881014 0.823443 9 7 0 8.715898 0.922057 -1.621114 10 6 0 -1.592510 -0.203341 -0.162651 11 6 0 -0.893048 -1.555433 0.233151 12 6 0 -1.460942 0.822532 0.996399 13 6 0 -3.078207 -0.474259 -0.486403 14 6 0 -0.815955 -2.525715 -0.959223 15 6 0 0.478494 -1.371343 0.843133 16 6 0 -3.998482 -0.928708 0.459326 17 6 0 -3.575751 -0.283967 -1.780185 18 6 0 2.663706 -0.969913 1.044743 19 6 0 -5.331403 -1.185839 0.183960 20 6 0 -4.907194 -0.525624 -2.110932 21 6 0 -3.066105 2.748093 1.430689 22 6 0 2.411710 -1.326533 2.346285 23 6 0 -5.758173 -0.973709 -1.116059 24 6 0 3.967432 -0.567161 0.487023 25 6 0 -2.626413 3.860399 -0.297644 26 6 0 5.132765 -0.557615 1.273088 27 6 0 4.066226 -0.183692 -0.860703 28 6 0 6.352664 -0.176921 0.737597 29 6 0 5.282189 0.199224 -1.407743 30 6 0 6.436687 0.205692 -0.611109 31 6 0 7.691607 0.599259 -1.167785 32 1 0 -1.521845 -2.008239 1.001401 33 1 0 -0.404691 1.043489 1.152845 34 1 0 -1.880129 0.429974 1.919900 35 1 0 -0.188224 -2.117531 -1.750218 36 1 0 -1.810666 -2.721455 -1.363283 37 1 0 -0.388672 -3.475979 -0.632388 38 1 0 -1.096462 1.256755 -1.364692 39 1 0 -2.892647 0.054632 -2.546831 40 1 0 -6.003331 -1.535658 0.956166 41 1 0 -5.274275 -0.374707 -3.117781 42 1 0 -3.460549 2.381888 2.365793 43 1 0 3.090442 -1.377024 3.182370 44 1 0 -2.634603 4.639948 -1.044021 45 1 0 5.094564 -0.852852 2.313926 46 1 0 3.176348 -0.186785 -1.475164 47 1 0 7.241282 -0.176046 1.356174 48 1 0 5.342108 0.493675 -2.448082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450534 0.000000 3 F 8.770441 4.691930 0.000000 4 O 4.663984 4.302756 6.321289 0.000000 5 N 5.119359 3.678593 6.283883 2.955909 0.000000 6 N 2.568375 5.370090 8.770598 3.191638 4.848052 7 N 5.990199 4.813569 6.650814 2.808819 1.361035 8 N 7.176150 5.112691 6.667987 4.844662 2.193030 9 N 9.373426 12.924799 15.920680 9.664537 11.172361 10 C 3.890383 2.917901 5.699245 1.418486 2.505072 11 C 2.843686 3.119319 6.391224 2.411571 3.873986 12 C 3.708995 2.993937 6.428113 2.423528 1.460451 13 C 5.040827 2.384638 4.154864 2.432324 2.967643 14 C 3.925256 4.112948 6.394466 2.848319 5.075149 15 C 1.762490 4.174088 7.869903 3.063272 4.338491 16 C 5.246478 1.364934 3.600627 3.753271 3.538727 17 C 6.285310 3.627718 3.624781 2.756359 3.716345 18 C 2.548880 6.295968 10.032044 4.473699 5.706924 19 C 6.545388 2.337728 2.354363 4.884797 4.588521 20 C 7.424938 4.120202 2.365156 4.146673 4.726347 21 C 5.980270 3.939999 6.307085 4.253151 1.345252 22 C 1.721544 6.035481 10.190822 5.207734 5.922433 23 C 7.505054 3.592540 1.356994 5.003139 5.066427 24 C 3.993416 7.683822 11.208138 5.281445 6.668017 25 C 7.115803 5.490422 6.833394 4.074774 2.101881 26 C 4.712308 8.756018 12.502006 6.638847 7.764976 27 C 5.000044 8.144844 11.186875 5.032913 6.798122 28 C 6.088967 10.041047 13.623114 7.573203 8.796079 29 C 6.316804 9.511564 12.422233 6.207253 7.952380 30 C 6.786633 10.388503 13.594310 7.393663 8.886513 31 C 8.210371 11.781886 14.864131 8.621435 10.126973 32 H 2.762755 2.361980 6.092787 3.318985 4.144573 33 H 3.304021 3.909901 7.482776 2.622858 2.076349 34 H 3.453454 2.331448 6.376675 3.369305 2.062658 35 H 4.418544 4.973448 6.937200 2.564417 5.243915 36 H 4.781345 3.913088 5.459254 3.148654 5.238895 37 H 3.808041 4.619377 7.085076 3.872195 5.978974 38 H 5.252158 4.653053 6.456112 0.974787 2.466685 39 H 6.509853 4.509571 4.501017 2.339224 3.904993 40 H 6.939379 2.567856 2.615089 5.856475 5.288967 41 H 8.378446 5.202227 2.606808 4.760109 5.516103 42 H 5.879764 3.582868 6.341207 4.926675 2.134371 43 H 2.450408 6.838354 11.143252 6.251801 6.746126 44 H 8.050178 6.491854 7.351065 4.673389 3.142030 45 H 4.438370 8.708995 12.717969 7.117766 7.977500 46 H 4.944288 7.554816 10.287258 4.131881 6.185869 47 H 6.780070 10.882256 14.603502 8.601573 9.679079 48 H 7.140182 10.002736 12.561155 6.371404 8.282621 6 7 8 9 10 6 N 0.000000 7 N 5.144041 0.000000 8 N 6.983700 2.253902 0.000000 9 N 7.640450 10.799452 12.702378 0.000000 10 C 3.272092 3.018045 4.571123 10.471720 0.000000 11 C 2.509127 4.499280 6.012642 10.094955 1.572915 12 C 3.614405 2.452195 3.621611 10.508538 1.553423 13 C 4.717689 3.491442 4.558841 11.930557 1.544508 14 C 3.051143 5.446752 7.131893 10.157828 2.575070 15 C 1.297414 4.933661 6.524883 8.898709 2.581645 16 C 5.560220 4.384226 4.861371 13.015722 2.588766 17 C 5.554320 3.784756 4.915225 12.351698 2.560500 18 C 1.383198 6.054740 7.762796 6.878618 4.490079 19 C 6.889633 5.319846 5.462632 14.318806 3.881335 20 C 6.886711 4.822029 5.506595 13.708550 3.858340 21 C 6.078928 2.205678 1.326254 12.307052 3.663493 22 C 2.316242 6.537503 7.945391 7.780694 4.856964 23 C 7.434716 5.473333 5.738055 14.606429 4.342257 24 C 2.466529 6.778717 8.606485 5.404623 5.609581 25 C 6.439850 1.323713 1.358130 11.791245 4.195373 26 C 3.756662 7.926724 9.622258 4.837838 6.885941 27 C 2.854111 6.639267 8.659928 4.839459 5.701663 28 C 4.896182 8.799893 10.556852 3.515131 7.996058 29 C 4.241140 7.655590 9.684430 3.515448 6.998129 30 C 5.097556 8.684579 10.591674 2.593857 8.052107 31 C 6.492581 9.820879 11.730203 1.165709 9.372796 32 H 3.329378 5.015513 6.181846 10.967024 2.148876 33 H 2.988829 2.755902 4.133823 9.533873 2.167033 34 H 4.095888 3.318599 3.924269 11.182877 2.195640 35 H 2.853355 5.355377 7.271534 9.409525 2.855961 36 H 4.094339 5.596938 7.132834 11.142272 2.798215 37 H 3.253869 6.441575 8.078936 10.159404 3.518528 38 H 3.830597 1.960384 4.116741 9.821415 1.955210 39 H 5.344418 3.626922 5.123479 11.677659 2.727859 40 H 7.613441 6.152138 6.014411 15.143924 4.741535 41 H 7.627429 5.393642 6.097916 14.129635 4.724145 42 H 6.425007 3.234584 2.151934 12.895441 4.070136 43 H 3.358690 7.396742 8.674281 7.746289 5.873393 44 H 7.146074 2.103859 2.153642 11.957827 5.031919 45 H 4.116060 8.303776 9.831854 5.634617 7.160465 46 H 2.483439 5.940634 8.061235 5.651323 4.946208 47 H 5.857887 9.726462 11.394120 3.499223 8.963452 48 H 4.868229 7.822067 9.923433 3.499979 7.334709 11 12 13 14 15 11 C 0.000000 12 C 2.561205 0.000000 13 C 2.541970 2.548709 0.000000 14 C 1.539203 3.930805 3.090277 0.000000 15 C 1.512315 2.932233 3.901609 2.501332 0.000000 16 C 3.176107 3.129600 1.395648 3.832908 4.515147 17 C 3.587066 3.661445 1.399155 3.649093 4.949858 18 C 3.694863 4.497546 5.963191 4.306325 2.230906 19 C 4.453988 4.435547 2.456140 4.846793 5.850114 20 C 4.761155 4.832151 2.446820 4.697343 6.200595 21 C 4.967556 2.544197 3.749526 6.211916 5.466183 22 C 3.929269 4.630130 6.236159 4.773075 2.449244 23 C 5.082146 5.114211 2.797881 5.182551 6.549242 24 C 4.966427 5.626541 7.113172 5.367341 3.598084 25 C 5.711176 3.501643 4.362225 6.670674 6.189745 26 C 6.195767 6.742280 8.397786 6.651609 4.744391 27 C 5.260474 5.917001 7.160129 5.415761 4.145526 28 C 7.392910 7.881518 9.514616 7.732085 5.995303 29 C 6.626078 7.185975 8.437931 6.694313 5.532505 30 C 7.585470 8.083138 9.539973 7.757743 6.332607 31 C 8.961117 9.407587 10.844612 9.065736 7.743129 32 H 1.091158 2.831431 2.643656 2.147116 2.105242 33 H 2.799773 1.090397 3.484019 4.167636 2.589855 34 H 2.785910 1.087508 2.836075 4.261210 3.157099 35 H 2.178643 4.219916 3.556624 1.089189 2.779709 36 H 2.179503 4.272031 2.724971 1.091343 3.454176 37 H 2.166114 4.720160 4.033017 1.091968 2.712680 38 H 3.240815 2.428198 2.774007 3.814468 3.776490 39 H 3.784046 3.897939 2.135303 3.673056 4.988974 40 H 5.161214 5.118201 3.429858 5.617632 6.484893 41 H 5.640745 5.735972 3.428816 5.400261 7.055245 42 H 5.161658 2.881884 4.054477 6.491084 5.649893 43 H 4.959629 5.507415 7.233748 5.807945 3.506327 44 H 6.561015 4.484802 5.163607 7.393334 7.027683 45 H 6.377675 6.893290 8.647506 6.960331 4.872387 46 H 4.620771 5.350870 6.338750 4.655671 3.749146 47 H 8.326537 8.766715 10.486938 8.706381 6.886744 48 H 7.089783 7.632437 8.699815 7.018202 6.161585 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.687986 6.883427 0.000000 19 C 1.385143 2.784521 8.044211 0.000000 20 C 2.755805 1.393030 8.214268 2.425359 0.000000 21 C 3.915576 4.445542 6.841291 4.707624 5.162355 22 C 6.693985 7.346046 1.372840 8.040600 8.606660 23 C 2.362282 2.383228 8.694660 1.384624 1.383733 24 C 7.974162 7.881627 1.474097 9.324320 9.247166 25 C 5.038960 4.502770 7.288297 5.745731 5.265660 26 C 9.174943 9.232313 2.513640 10.539434 10.594970 27 C 8.205914 7.697747 2.493177 9.508472 9.066546 28 C 10.382141 10.243248 3.785709 11.740607 11.619816 29 C 9.533574 8.878924 3.773331 10.821288 10.239307 30 C 10.551087 10.092344 4.284773 11.876718 11.465946 31 C 11.901275 11.318502 5.712913 13.214105 12.684032 32 H 2.755533 3.863789 4.312637 3.982120 4.831702 33 H 4.157628 4.518897 3.671584 5.493736 5.778140 34 H 2.909761 4.132248 4.834462 4.187556 5.130682 35 H 4.562176 3.852038 4.154796 5.573275 4.993292 36 H 3.364875 3.038203 5.374616 4.140974 3.868997 37 H 4.550951 4.654444 4.290704 5.508335 5.595331 38 H 4.065097 2.948446 4.990220 5.128286 4.272637 39 H 3.350643 1.081215 6.694935 3.865685 2.141286 40 H 2.152826 3.866199 8.685933 1.081740 3.410098 41 H 3.838002 2.163881 8.982896 3.400396 1.082252 42 H 3.857983 4.930435 7.105367 4.581393 5.530594 43 H 7.607154 8.382115 2.217497 8.941727 9.628401 44 H 5.927069 5.066817 7.994094 6.536089 5.743353 45 H 9.280559 9.605193 2.744740 10.646521 10.941737 46 H 7.467991 6.759684 2.688126 8.725402 8.115582 47 H 11.300581 11.263063 4.656331 12.667524 12.638374 48 H 9.885485 8.976582 4.638508 11.120803 10.305379 21 22 23 24 25 21 C 0.000000 22 C 6.888204 0.000000 23 C 5.252139 8.880276 0.000000 24 C 7.832756 2.540427 9.865219 0.000000 25 C 2.101830 7.699176 5.817760 7.981090 0.000000 26 C 8.841607 3.024422 11.157674 1.405699 9.065919 27 C 8.044625 3.785271 9.859419 1.404697 7.839842 28 C 9.886825 4.409150 12.277756 2.429899 9.899268 29 C 9.178642 4.965915 11.106325 2.430242 8.785359 30 C 10.046681 5.224398 12.262160 2.810768 9.777266 31 C 11.273772 6.628324 13.541547 4.238916 10.856045 32 H 5.019135 4.212635 4.847717 5.698548 6.111342 33 H 3.172696 3.869550 6.154412 4.706694 3.869748 34 H 2.649442 4.656931 5.121191 6.102572 4.152380 35 H 6.486499 4.915960 5.721435 4.967733 6.617431 36 H 6.268841 5.790955 4.324181 6.438248 6.717278 37 H 7.082655 4.618955 5.943638 5.356299 7.677368 38 H 3.730649 5.722936 5.173813 5.691972 3.202858 39 H 4.806816 7.347544 3.363901 7.526725 4.428722 40 H 5.215649 8.531651 2.161019 10.028669 6.487915 41 H 5.942767 9.478204 2.144726 9.921734 5.735893 42 H 1.078939 6.945228 5.353728 8.209846 3.158429 43 H 7.614989 1.078084 9.845666 2.947861 8.498443 44 H 3.144757 8.518118 6.424564 8.546633 1.079278 45 H 8.963450 2.724541 11.382500 2.165553 9.415335 46 H 7.485033 4.060439 8.976295 2.149576 7.172049 47 H 10.714400 5.062480 13.256471 3.409764 10.788856 48 H 9.530232 5.906466 11.275803 3.410271 8.913840 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385580 2.789698 0.000000 29 C 2.789622 1.387244 2.426909 0.000000 30 C 2.415171 2.415161 1.404444 1.402687 0.000000 31 C 3.720738 3.721653 2.454731 2.454160 1.428148 32 H 6.816301 6.166274 8.088956 7.547963 8.416645 33 H 5.765536 5.054646 6.879221 6.293648 7.114624 34 H 7.111567 6.592987 8.339368 7.900966 8.696306 35 H 6.315587 4.757237 7.262121 5.950635 7.112269 36 H 7.735883 6.421112 8.805017 7.670785 8.783666 37 H 6.529468 5.544131 7.629302 6.801982 7.755042 38 H 7.003791 5.383515 7.871755 6.465866 7.643360 39 H 8.909201 7.164198 9.814116 8.255082 9.529234 40 H 11.183454 10.321085 12.432400 11.660225 12.658700 41 H 11.296888 9.611235 12.251073 10.709462 11.990283 42 H 9.147662 8.581655 10.271206 9.769292 10.561867 43 H 2.913395 4.326966 4.249618 5.325172 5.300267 44 H 9.628897 8.258463 10.351201 9.084488 10.106351 45 H 1.082575 3.403458 2.127090 3.872066 3.387867 46 H 3.393813 1.081412 3.871097 2.141988 3.395649 47 H 2.144375 3.872413 1.082718 3.408535 2.159468 48 H 3.872486 2.146270 3.408736 1.082865 2.157662 31 32 33 34 35 31 C 0.000000 32 H 9.817948 0.000000 33 H 8.434020 3.253308 0.000000 34 H 10.058856 2.629998 1.772483 0.000000 35 H 8.355352 3.059721 4.297288 4.777247 0.000000 36 H 10.067699 2.486730 4.741569 4.551442 1.773912 37 H 9.065601 2.471357 4.859311 4.898478 1.770622 38 H 8.814830 4.054569 2.619546 3.476528 3.515585 39 H 10.687602 4.327179 4.566768 4.595406 3.559044 40 H 14.022138 4.506561 6.167290 4.668328 6.440385 41 H 13.147821 5.806618 6.630414 6.127477 5.547575 42 H 11.833618 4.989324 3.549764 2.550787 6.920580 43 H 6.633269 5.140842 4.711031 5.437431 5.968955 44 H 11.089323 7.044172 4.767939 5.203646 7.221288 45 H 4.579910 6.843574 5.931780 7.102622 6.784137 46 H 4.593463 5.614632 4.609104 6.121668 3.888931 47 H 2.678480 8.959642 7.745289 9.158886 8.283513 48 H 2.677771 8.079131 6.804018 8.440618 6.155484 36 37 38 39 40 36 H 0.000000 37 H 1.767932 0.000000 38 H 4.041812 4.841075 0.000000 39 H 3.205952 4.732885 2.463500 0.000000 40 H 4.936030 6.149207 6.104205 4.947359 0.000000 41 H 4.536747 6.297951 4.815508 2.486457 4.298415 42 H 6.532398 7.262239 4.557559 5.465574 4.878520 43 H 6.818454 5.573349 6.718834 8.406589 9.363646 44 H 7.414246 8.431009 3.730241 4.832198 7.313493 45 H 8.043367 6.754808 7.504097 9.393936 11.201473 46 H 5.595300 4.923255 4.511421 6.167614 9.591524 47 H 9.788377 8.547522 8.886732 10.862006 13.320222 48 H 7.916819 7.203939 6.573523 8.247042 12.017740 41 42 43 44 45 41 H 0.000000 42 H 6.399844 0.000000 43 H 10.519745 7.596822 0.000000 44 H 6.034494 4.172271 9.318930 0.000000 45 H 11.715157 9.146376 2.246209 10.059159 0.000000 46 H 8.610839 8.086991 4.807980 7.566398 4.298883 47 H 13.292664 11.049504 4.691142 11.246681 2.446172 48 H 10.672871 10.209089 6.345983 9.098949 4.954911 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2678704 0.0616199 0.0587153 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 3071.3832454644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000439 0.000149 -0.000201 Rot= 1.000000 -0.000008 -0.000012 -0.000009 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1282 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3576 3052. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82460647 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000048991 -0.000111410 -0.000023545 2 9 0.000006732 -0.000002756 -0.000007625 3 9 -0.000018174 0.000084691 0.000020868 4 8 0.000391172 0.000075059 0.000225448 5 7 0.000885821 0.000589661 0.000547497 6 7 0.000004639 -0.000037114 -0.000013678 7 7 0.000047112 0.000041469 0.000036178 8 7 -0.000069046 -0.000046333 -0.000041788 9 7 -0.016947240 -0.005395062 0.007480530 10 6 -0.000548097 -0.000250000 0.000409381 11 6 -0.000010228 0.000445937 -0.000479495 12 6 -0.000259816 -0.000161083 -0.000363008 13 6 0.000040013 -0.000024687 -0.000105562 14 6 0.000065208 -0.000187978 0.000154258 15 6 -0.000009563 -0.000123476 0.000113867 16 6 0.000002901 -0.000021094 0.000010579 17 6 -0.000008560 0.000065811 0.000021178 18 6 0.000007764 0.000064277 -0.000017703 19 6 -0.000022313 0.000104727 0.000030057 20 6 0.000046203 -0.000197721 -0.000046296 21 6 -0.000603351 -0.000413399 -0.000378526 22 6 -0.000075037 0.000283934 0.000091119 23 6 0.000010002 -0.000039371 -0.000012069 24 6 -0.000001438 -0.000353627 -0.000056952 25 6 -0.000024913 -0.000015802 -0.000008439 26 6 0.000105978 0.000040002 0.000000705 27 6 0.000020480 0.000304792 -0.000002391 28 6 -0.000019469 -0.000133774 0.000238517 29 6 -0.000228229 -0.000021268 -0.000151284 30 6 0.000517150 0.000115978 -0.000234602 31 6 0.016519349 0.005323071 -0.007276429 32 1 0.000164121 -0.000153466 0.000053913 33 1 0.000037494 -0.000092735 -0.000140602 34 1 0.000133951 0.000127387 0.000121471 35 1 -0.000037049 0.000015322 -0.000026913 36 1 0.000009758 0.000084693 -0.000068934 37 1 -0.000038440 -0.000006272 0.000013633 38 1 -0.000285784 -0.000062872 -0.000197185 39 1 -0.000028847 0.000099592 0.000018891 40 1 0.000007544 -0.000042154 -0.000012671 41 1 -0.000007077 0.000030225 0.000007408 42 1 0.000125558 0.000079270 0.000087169 43 1 0.000020735 -0.000088248 -0.000020199 44 1 0.000015945 0.000010321 0.000013946 45 1 -0.000000484 0.000064012 0.000010294 46 1 0.000023544 -0.000080017 -0.000028851 47 1 -0.000014361 0.000023908 0.000000685 48 1 -0.000000650 -0.000012418 0.000007157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016947240 RMS 0.002253570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019294829 RMS 0.001198614 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 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)= 0.00315965 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33062 0.00001 0.00000 0.00004 0.00004 3.33066 R2 3.25325 -0.00003 0.00000 -0.00008 -0.00008 3.25317 R3 2.57935 -0.00000 0.00000 -0.00001 -0.00001 2.57934 R4 2.56435 -0.00000 0.00000 -0.00001 -0.00001 2.56434 R5 2.68055 0.00003 0.00000 0.00008 0.00008 2.68063 R6 1.84208 -0.00000 0.00000 -0.00000 -0.00000 1.84208 R7 2.57198 0.00000 0.00000 0.00000 0.00000 2.57199 R8 2.75985 -0.00001 0.00000 -0.00003 -0.00003 2.75983 R9 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61387 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50146 R13 2.50626 -0.00000 0.00000 -0.00001 -0.00001 2.50625 R14 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97238 -0.00004 0.00000 -0.00011 -0.00011 2.97227 R17 2.93554 0.00000 0.00000 0.00000 0.00000 2.93555 R18 2.91870 -0.00002 0.00000 -0.00006 -0.00006 2.91864 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90867 R20 2.85786 0.00001 0.00000 0.00002 0.00002 2.85788 R21 2.06199 0.00001 0.00000 0.00002 0.00002 2.06201 R22 2.06055 -0.00000 0.00000 -0.00001 -0.00001 2.06054 R23 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R24 2.63739 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.64402 -0.00000 0.00000 -0.00001 -0.00001 2.64401 R26 2.05827 0.00000 0.00000 0.00001 0.00001 2.05828 R27 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R28 2.06352 -0.00000 0.00000 -0.00001 -0.00001 2.06351 R29 2.61754 -0.00000 0.00000 -0.00001 -0.00001 2.61753 R30 2.63245 0.00000 0.00000 0.00000 0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59429 0.00001 0.00000 0.00003 0.00003 2.59432 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61488 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65639 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65069 0.00019 0.00000 0.00049 0.00049 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88722 0.00001 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1.11419 0.00003 0.00000 0.00006 0.00006 1.11426 D48 -3.10067 -0.00001 0.00000 -0.00003 -0.00003 -3.10070 D49 0.05303 -0.00005 0.00000 -0.00013 -0.00013 0.05290 D50 1.12754 0.00004 0.00000 0.00010 0.00010 1.12764 D51 -2.00195 -0.00000 0.00000 -0.00000 -0.00000 -2.00195 D52 -0.98972 -0.00006 0.00000 -0.00016 -0.00016 -0.98988 D53 2.16398 -0.00010 0.00000 -0.00026 -0.00026 2.16372 D54 1.11839 -0.00000 0.00000 -0.00000 -0.00000 1.11839 D55 -0.99243 0.00006 0.00000 0.00016 0.00016 -0.99227 D56 -3.07398 0.00004 0.00000 0.00010 0.00010 -3.07388 D57 -1.10087 -0.00008 0.00000 -0.00021 -0.00021 -1.10108 D58 3.07150 -0.00002 0.00000 -0.00005 -0.00005 3.07145 D59 0.98994 -0.00004 0.00000 -0.00011 -0.00011 0.98983 D60 -3.13250 0.00005 0.00000 0.00013 0.00013 -3.13237 D61 1.03987 0.00011 0.00000 0.00029 0.00029 1.04016 D62 -1.04168 0.00009 0.00000 0.00023 0.00023 -1.04146 D63 1.93204 -0.00006 0.00000 -0.00016 -0.00016 1.93188 D64 -1.25537 -0.00004 0.00000 -0.00011 -0.00011 -1.25548 D65 -2.15068 0.00003 0.00000 0.00008 0.00008 -2.15060 D66 0.94509 0.00005 0.00000 0.00013 0.00013 0.94523 D67 -0.10367 -0.00008 0.00000 -0.00020 -0.00020 -0.10386 D68 2.99211 -0.00006 0.00000 -0.00014 -0.00014 2.99196 D69 0.00733 -0.00003 0.00000 -0.00007 -0.00007 0.00726 D70 -3.13311 -0.00005 0.00000 -0.00014 -0.00014 -3.13324 D71 3.13737 0.00001 0.00000 0.00003 0.00003 3.13739 D72 -0.00307 -0.00001 0.00000 -0.00004 -0.00004 -0.00311 D73 3.13474 0.00001 0.00000 0.00001 0.00001 3.13476 D74 0.00300 -0.00003 0.00000 -0.00007 -0.00007 0.00293 D75 0.00439 -0.00003 0.00000 -0.00008 -0.00008 0.00431 D76 -3.12735 -0.00006 0.00000 -0.00016 -0.00016 -3.12751 D77 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D78 0.00307 -0.00001 0.00000 -0.00003 -0.00003 0.00304 D79 0.00076 0.00003 0.00000 0.00008 0.00008 0.00084 D80 -3.13965 0.00001 0.00000 0.00004 0.00004 -3.13961 D81 -0.00341 0.00006 0.00000 0.00015 0.00015 -0.00325 D82 -3.13952 -0.00003 0.00000 -0.00007 -0.00007 -3.13959 D83 3.12824 0.00009 0.00000 0.00024 0.00024 3.12847 D84 -0.00788 0.00001 0.00000 0.00002 0.00002 -0.00786 D85 -0.00190 0.00009 0.00000 0.00024 0.00024 -0.00166 D86 -3.13913 -0.00006 0.00000 -0.00015 -0.00015 -3.13928 D87 3.14053 0.00010 0.00000 0.00026 0.00026 3.14079 D88 0.00330 -0.00005 0.00000 -0.00012 -0.00012 0.00317 D89 -3.10050 -0.00005 0.00000 -0.00012 -0.00012 -3.10063 D90 0.03859 0.00002 0.00000 0.00005 0.00005 0.03865 D91 0.04022 -0.00006 0.00000 -0.00015 -0.00015 0.04007 D92 -3.10387 0.00001 0.00000 0.00003 0.00003 -3.10384 D93 3.14020 0.00005 0.00000 0.00012 0.00012 3.14032 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00259 0.00006 0.00000 0.00016 0.00016 -0.00243 D96 3.14082 0.00002 0.00000 0.00004 0.00004 3.14087 D97 -3.13890 -0.00009 0.00000 -0.00023 -0.00023 -3.13913 D98 0.00086 -0.00004 0.00000 -0.00011 -0.00011 0.00075 D99 -0.00272 -0.00001 0.00000 -0.00001 -0.00001 -0.00274 D100 3.13703 0.00004 0.00000 0.00010 0.00010 3.13713 D101 -3.14150 0.00003 0.00000 0.00007 0.00007 -3.14143 D102 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D103 0.00255 -0.00004 0.00000 -0.00010 -0.00010 0.00245 D104 -3.13513 -0.00006 0.00000 -0.00017 -0.00017 -3.13530 D105 3.14158 -0.00002 0.00000 -0.00004 -0.00004 3.14154 D106 0.00277 -0.00008 0.00000 -0.00021 -0.00021 0.00257 D107 -0.00243 0.00005 0.00000 0.00013 0.00013 -0.00230 D108 -3.14124 -0.00001 0.00000 -0.00004 -0.00004 -3.14127 D109 -0.00125 0.00001 0.00000 0.00003 0.00003 -0.00122 D110 -3.14040 -0.00001 0.00000 -0.00003 -0.00003 -3.14043 D111 3.13651 0.00004 0.00000 0.00010 0.00010 3.13660 D112 -0.00265 0.00001 0.00000 0.00004 0.00004 -0.00261 D113 0.00101 -0.00003 0.00000 -0.00008 -0.00008 0.00092 D114 -3.13997 -0.00003 0.00000 -0.00008 -0.00008 -3.14005 D115 3.13979 0.00003 0.00000 0.00008 0.00008 3.13988 D116 -0.00118 0.00003 0.00000 0.00008 0.00008 -0.00110 D117 -0.00023 0.00001 0.00000 0.00001 0.00001 -0.00021 D118 3.14131 -0.00001 0.00000 -0.00002 -0.00002 3.14130 D119 3.13893 0.00003 0.00000 0.00008 0.00008 3.13900 D120 -0.00272 0.00002 0.00000 0.00005 0.00005 -0.00267 D121 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D122 -3.14119 0.00002 0.00000 0.00004 0.00004 -3.14115 D123 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D124 -0.00021 0.00002 0.00000 0.00004 0.00004 -0.00017 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.044404 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-7.376812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748950 -1.719999 2.549139 2 9 0 -3.589909 -1.144436 1.744046 3 9 0 -7.058519 -1.218461 -1.414677 4 8 0 -0.923023 0.299206 -1.308262 5 7 0 -2.148641 2.078171 0.709122 6 7 0 1.556594 -1.009187 0.216963 7 7 0 -1.850263 2.793620 -0.409595 8 7 0 -3.392784 3.880535 0.823020 9 7 0 8.692401 0.915033 -1.611205 10 6 0 -1.591978 -0.203338 -0.162759 11 6 0 -0.892307 -1.555348 0.232722 12 6 0 -1.460171 0.822598 0.996210 13 6 0 -3.077672 -0.474239 -0.486391 14 6 0 -0.815321 -2.525628 -0.959660 15 6 0 0.479271 -1.371267 0.842652 16 6 0 -3.997778 -0.928785 0.459459 17 6 0 -3.575442 -0.283743 -1.780053 18 6 0 2.664373 -0.969601 1.044284 19 6 0 -5.330769 -1.185787 0.184329 20 6 0 -4.906938 -0.525395 -2.110590 21 6 0 -3.065836 2.747740 1.430328 22 6 0 2.412420 -1.326137 2.345874 23 6 0 -5.757762 -0.973502 -1.115595 24 6 0 3.968011 -0.566857 0.486563 25 6 0 -2.626173 3.860251 -0.297878 26 6 0 5.133355 -0.557062 1.272785 27 6 0 4.066669 -0.183441 -0.861287 28 6 0 6.353138 -0.176332 0.737426 29 6 0 5.282420 0.199516 -1.408411 30 6 0 6.437085 0.206192 -0.611570 31 6 0 7.691379 0.599696 -1.168025 32 1 0 -1.520809 -2.008412 1.001075 33 1 0 -0.403878 1.043462 1.152481 34 1 0 -1.879200 0.430145 1.919835 35 1 0 -0.187804 -2.117379 -1.750795 36 1 0 -1.810087 -2.721354 -1.363596 37 1 0 -0.387940 -3.475866 -0.632899 38 1 0 -1.096437 1.256759 -1.365088 39 1 0 -2.892520 0.055083 -2.546759 40 1 0 -6.002578 -1.535658 0.956614 41 1 0 -5.274225 -0.374266 -3.117332 42 1 0 -3.460298 2.381401 2.365371 43 1 0 3.091184 -1.376638 3.181936 44 1 0 -2.634483 4.639817 -1.044235 45 1 0 5.095109 -0.852100 2.313669 46 1 0 3.176786 -0.186800 -1.475730 47 1 0 7.241710 -0.175222 1.356042 48 1 0 5.342289 0.493834 -2.448775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450297 0.000000 3 F 8.770402 4.691936 0.000000 4 O 4.663928 4.302670 6.321310 0.000000 5 N 5.119355 3.678794 6.283726 2.955790 0.000000 6 N 2.568382 5.369988 8.770760 3.191662 4.847966 7 N 5.990224 4.813816 6.650783 2.808822 1.361038 8 N 7.176311 5.112483 6.666683 4.844379 2.193030 9 N 9.346137 12.897840 15.895971 9.639885 11.147421 10 C 3.890321 2.917757 5.699197 1.418530 2.505062 11 C 2.843699 3.119296 6.391368 2.411419 3.873989 12 C 3.708990 2.994038 6.428048 2.423439 1.460437 13 C 5.040774 2.384618 4.154843 2.432325 2.967684 14 C 3.925258 4.112914 6.394783 2.848299 5.075189 15 C 1.762510 4.173990 7.870017 3.063224 4.338477 16 C 5.246352 1.364928 3.600616 3.753254 3.538845 17 C 6.285308 3.627709 3.624779 2.756400 3.716233 18 C 2.548829 6.295735 10.032101 4.473673 5.706694 19 C 6.545280 2.337739 2.354359 4.884799 4.588548 20 C 7.424906 4.120194 2.365150 4.146719 4.726260 21 C 5.980387 3.939811 6.306054 4.252863 1.345254 22 C 1.721504 6.035160 10.190781 5.207651 5.922124 23 C 7.504987 3.592541 1.356991 5.003160 5.066365 24 C 3.993284 7.683555 11.208197 5.281446 6.667769 25 C 7.115908 5.490458 6.832733 4.074633 2.101878 26 C 4.712166 8.755708 12.502067 6.638878 7.764640 27 C 4.999929 8.144597 11.186927 5.032868 6.797879 28 C 6.088690 10.040653 13.623147 7.573209 8.795672 29 C 6.316573 9.511173 12.422136 6.207051 7.951978 30 C 6.786396 10.388153 13.594335 7.393592 8.886125 31 C 8.209483 11.780900 14.863580 8.620781 10.125984 32 H 2.762515 2.362126 6.093121 3.318959 4.144826 33 H 3.303995 3.909942 7.482703 2.622725 2.076389 34 H 3.453450 2.331680 6.376693 3.369278 2.062624 35 H 4.418694 4.973415 6.937418 2.564423 5.243922 36 H 4.781305 3.913039 5.459609 3.148607 5.238914 37 H 3.808011 4.619311 7.085455 3.872157 5.978998 38 H 5.252401 4.652940 6.455664 0.974787 2.466617 39 H 6.509946 4.509568 4.501008 2.339314 3.904741 40 H 6.939254 2.567893 2.615081 5.856472 5.289030 41 H 8.378456 5.202219 2.606800 4.760174 5.515929 42 H 5.879883 3.582509 6.339950 4.926345 2.134374 43 H 2.450386 6.838015 11.143175 6.251734 6.745834 44 H 8.050293 6.491913 7.350425 4.673298 3.142026 45 H 4.438220 8.708586 12.717919 7.117710 7.977028 46 H 4.944154 7.554613 10.287347 4.131909 6.185777 47 H 6.779805 10.881814 14.603485 8.601538 9.678583 48 H 7.139956 10.002392 12.561105 6.371247 8.282299 6 7 8 9 10 6 N 0.000000 7 N 5.143986 0.000000 8 N 6.983769 2.253907 0.000000 9 N 7.613446 10.775933 12.679565 0.000000 10 C 3.272168 3.018177 4.570852 10.445918 0.000000 11 C 2.509115 4.499308 6.012459 10.068241 1.572856 12 C 3.614351 2.452221 3.621598 10.482456 1.553424 13 C 4.717765 3.491609 4.558280 11.905037 1.544478 14 C 3.051232 5.446841 7.131633 10.132099 2.575127 15 C 1.297387 4.933674 6.524924 8.871532 2.581663 16 C 5.560244 4.384447 4.860839 12.989532 2.588688 17 C 5.554470 3.784780 4.914323 12.327430 2.560514 18 C 1.383185 6.054547 7.762856 6.851321 4.490059 19 C 6.889704 5.319995 5.461806 14.292889 3.881267 20 C 6.886858 4.822086 5.505539 13.684526 3.858332 21 C 6.078949 2.205684 1.326251 12.282748 3.663202 22 C 2.316280 6.537237 7.945371 7.753675 4.856863 23 C 7.434836 5.473408 5.736987 14.581475 4.342212 24 C 2.466429 6.778512 8.606615 5.377405 5.609567 25 C 6.439878 1.323714 1.358130 11.768996 4.195303 26 C 3.756646 7.926436 9.622349 4.811577 6.885928 27 C 2.853937 6.639052 8.660038 4.813150 5.701633 28 C 4.896056 8.799549 10.556917 3.489884 7.995995 29 C 4.240823 7.655205 9.684438 3.490138 6.997948 30 C 5.097332 8.684222 10.591750 2.566745 8.052017 31 C 6.491708 9.819951 11.729742 1.139251 9.372093 32 H 3.329218 5.015780 6.181885 10.939844 2.148923 33 H 2.988647 2.755933 4.134137 9.507720 2.167014 34 H 4.095867 3.318599 3.924173 11.156259 2.195677 35 H 2.853609 5.355418 7.271272 9.384724 2.856067 36 H 4.094414 5.597023 7.132402 11.116963 2.798211 37 H 3.253918 6.441638 8.078702 10.133591 3.518548 38 H 3.830923 1.960399 4.116459 9.797893 1.955259 39 H 5.344665 3.626755 5.122476 11.654405 2.727938 40 H 7.613497 6.152308 6.013653 15.117605 4.741462 41 H 7.627630 5.393594 6.096682 14.106642 4.724157 42 H 6.425025 3.234590 2.151931 12.870567 4.069758 43 H 3.358727 7.396489 8.674341 7.720077 5.873297 44 H 7.146117 2.103856 2.153641 11.937076 5.031895 45 H 4.116058 8.303350 9.831795 5.609626 7.160357 46 H 2.483254 5.940603 8.061434 5.626225 4.946238 47 H 5.857776 9.726020 11.394110 3.478177 8.963346 48 H 4.867928 7.821770 9.923503 3.478819 7.334574 11 12 13 14 15 11 C 0.000000 12 C 2.561251 0.000000 13 C 2.541995 2.548764 0.000000 14 C 1.539202 3.930887 3.090374 0.000000 15 C 1.512325 2.932245 3.901649 2.501369 0.000000 16 C 3.176151 3.129679 1.395650 3.832993 4.515152 17 C 3.587123 3.661419 1.399151 3.649295 4.949948 18 C 3.694821 4.497349 5.963173 4.306423 2.230843 19 C 4.454084 4.435571 2.456137 4.846974 5.850159 20 C 4.761215 4.832131 2.446805 4.697542 6.200676 21 C 4.967399 2.544169 3.749014 6.211704 5.466203 22 C 3.929271 4.629861 6.236070 4.773221 2.449240 23 C 5.082239 5.114194 2.797864 5.182773 6.549315 24 C 4.966311 5.626321 7.113148 5.367365 3.597941 25 C 5.711089 3.501651 4.362017 6.670576 6.189780 26 C 6.195717 6.741998 8.397769 6.651752 4.744306 27 C 5.260269 5.916788 7.160079 5.415657 4.145330 28 C 7.392759 7.881157 9.514550 7.732147 5.995103 29 C 6.625716 7.185608 8.437725 6.694044 5.532168 30 C 7.585238 8.082794 9.539877 7.757666 6.332352 31 C 8.960244 9.406618 10.843912 9.065043 7.742223 32 H 1.091169 2.831664 2.643874 2.147023 2.105082 33 H 2.799702 1.090393 3.484034 4.167592 2.589761 34 H 2.786125 1.087515 2.836225 4.261446 3.157182 35 H 2.178656 4.220002 3.556679 1.089192 2.779863 36 H 2.179477 4.272086 2.725029 1.091344 3.454189 37 H 2.166119 4.720218 4.033099 1.091962 2.712681 38 H 3.240773 2.428276 2.773762 3.814426 3.776704 39 H 3.784157 3.897862 2.135317 3.673378 4.989144 40 H 5.161325 5.118241 3.429861 5.617809 6.484935 41 H 5.640835 5.735915 3.428803 5.400530 7.055367 42 H 5.161469 2.881836 4.053841 6.490814 5.649902 43 H 4.959637 5.507165 7.233653 5.808078 3.506332 44 H 6.560934 4.484817 5.163446 7.393247 7.027727 45 H 6.377621 6.892895 8.647396 6.960500 4.872308 46 H 4.620524 5.350770 6.338743 4.655465 3.748925 47 H 8.326393 8.766291 10.486830 8.706470 6.886557 48 H 7.089412 7.632134 8.699648 7.017889 6.161253 16 17 18 19 20 16 C 0.000000 17 C 2.368514 0.000000 18 C 6.687895 6.883499 0.000000 19 C 1.385140 2.784538 8.044162 0.000000 20 C 2.755802 1.393030 8.214335 2.425366 0.000000 21 C 3.915092 4.444787 6.841268 4.706917 5.161509 22 C 6.693809 7.346042 1.372856 8.040457 8.606640 23 C 2.362274 2.383232 8.694679 1.384626 1.383733 24 C 7.974053 7.881712 1.474018 9.324255 9.247251 25 C 5.038821 4.502293 7.288261 5.745420 5.265140 26 C 9.174816 9.232424 2.513617 10.539351 10.595079 27 C 8.205804 7.697795 2.493128 9.508410 9.066605 28 C 10.381951 10.243336 3.785556 11.740469 11.619912 29 C 9.533313 8.878815 3.773158 10.821075 10.239217 30 C 10.550906 10.092377 4.284588 11.876592 11.465999 31 C 11.900476 11.317963 5.712075 13.213370 12.683527 32 H 2.755779 3.864023 4.312394 3.982409 4.831943 33 H 4.157662 4.518854 3.671279 5.493735 5.778105 34 H 2.909942 4.132317 4.834246 4.187666 5.130749 35 H 4.562223 3.852164 4.155090 5.573389 4.993405 36 H 3.364940 3.038397 5.374692 4.141164 3.869201 37 H 4.551021 4.654651 4.290795 5.508528 5.595551 38 H 4.064892 2.948017 4.990536 5.127991 4.272208 39 H 3.350662 1.081214 6.695119 3.865703 2.141280 40 H 2.152831 3.866216 8.685858 1.081740 3.410102 41 H 3.838000 2.163880 8.983029 3.400401 1.082252 42 H 3.857294 4.929583 7.105355 4.580440 5.529598 43 H 7.606959 8.382102 2.217521 8.941552 9.628364 44 H 5.926972 5.066387 7.994083 6.535823 5.742873 45 H 9.280332 9.605208 2.744744 10.646331 10.941743 46 H 7.467922 6.759777 2.688088 8.725380 8.115681 47 H 11.300345 11.263109 4.656205 12.667335 12.638425 48 H 9.885268 8.976511 4.638356 11.120636 10.305332 21 22 23 24 25 21 C 0.000000 22 C 6.888105 0.000000 23 C 5.251269 8.880202 0.000000 24 C 7.832768 2.540356 9.865239 0.000000 25 C 2.101827 7.699056 5.817274 7.981097 0.000000 26 C 8.841565 3.024315 11.157697 1.405797 9.065865 27 C 8.044623 3.785258 9.859428 1.404792 7.839835 28 C 9.886728 4.408903 12.277747 2.429871 9.899186 29 C 9.178522 4.965800 11.106184 2.430211 8.785221 30 C 10.046607 5.224216 12.262137 2.810662 9.777177 31 C 11.273119 6.627498 13.540941 4.238157 10.855425 32 H 5.019199 4.212394 4.848000 5.698241 6.111490 33 H 3.172978 3.869201 6.154380 4.706377 3.869940 34 H 2.649334 4.656612 5.121260 6.102308 4.152330 35 H 6.486293 4.916291 5.721570 4.967966 6.617301 36 H 6.268485 5.791058 4.324422 6.438273 6.717088 37 H 7.082464 4.619138 5.943888 5.356290 7.677274 38 H 3.730403 5.723169 5.173418 5.692348 3.202687 39 H 4.806003 7.347653 3.363901 7.526934 4.428059 40 H 5.215013 8.531478 2.161019 10.028568 6.487656 41 H 5.941811 9.478248 2.144725 9.921899 5.735210 42 H 1.078939 6.945144 5.352647 8.209867 3.158426 43 H 7.614954 1.078087 9.845564 2.947814 8.498369 44 H 3.144754 8.518020 6.424120 8.546679 1.079278 45 H 8.963268 2.724439 11.382416 2.165647 9.415127 46 H 7.485120 4.060418 8.976343 2.149668 7.172189 47 H 10.714230 5.062254 13.256413 3.409761 10.788679 48 H 9.530168 5.906360 11.275708 3.410266 8.913783 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385438 2.789960 0.000000 29 C 2.789882 1.387101 2.427409 0.000000 30 C 2.415173 2.415169 1.404692 1.402944 0.000000 31 C 3.720098 3.721009 2.454353 2.453776 1.427495 32 H 6.816020 6.165941 8.088577 7.547482 8.416244 33 H 5.765162 5.054339 6.878767 6.293202 7.114187 34 H 7.111201 6.592761 8.338903 7.900583 8.695904 35 H 6.315960 4.757297 7.262426 5.950510 7.112381 36 H 7.736023 6.421026 8.805094 7.670537 8.783616 37 H 6.529605 5.543985 7.629342 6.801679 7.754932 38 H 7.004186 5.383833 7.872134 6.466023 7.643653 39 H 8.909450 7.164358 9.814357 8.255079 9.529392 40 H 11.183318 10.320998 12.432197 11.659989 12.658532 41 H 11.297090 9.611371 12.251282 10.709453 11.990436 42 H 9.147632 8.581665 10.271112 9.769194 10.561813 43 H 2.913250 4.327002 4.249319 5.325135 5.300102 44 H 9.628885 8.258495 10.351180 9.084395 10.106313 45 H 1.082566 3.403695 2.126933 3.872319 3.387905 46 H 3.394052 1.081408 3.871354 2.141837 3.395698 47 H 2.144270 3.872660 1.082703 3.409024 2.159720 48 H 3.872731 2.146165 3.409224 1.082850 2.157924 31 32 33 34 35 31 C 0.000000 32 H 9.816905 0.000000 33 H 8.432962 3.253367 0.000000 34 H 10.057813 2.630423 1.772446 0.000000 35 H 8.354857 3.059668 4.297280 4.777471 0.000000 36 H 10.067049 2.486692 4.741509 4.551664 1.773841 37 H 9.064875 2.471170 4.859234 4.898696 1.770660 38 H 8.814549 4.054647 2.619788 3.476597 3.515564 39 H 10.687208 4.327439 4.566685 4.595427 3.559303 40 H 14.021351 4.506853 6.167306 4.668449 6.440502 41 H 13.147444 5.806879 6.630350 6.127506 5.547751 42 H 11.832973 4.989327 3.550054 2.550641 6.920336 43 H 6.632484 5.140600 4.710735 5.437102 5.969279 44 H 11.088793 7.044325 4.768116 5.203604 7.221161 45 H 4.579358 6.843269 5.931304 7.102129 6.784538 46 H 4.592909 5.614288 4.608925 6.121558 3.888863 47 H 2.678360 8.959259 7.744781 9.158347 8.283844 48 H 2.677639 8.078664 6.803644 8.440303 6.155285 36 37 38 39 40 36 H 0.000000 37 H 1.767967 0.000000 38 H 4.041618 4.841054 0.000000 39 H 3.206265 4.733221 2.462982 0.000000 40 H 4.936216 6.149399 6.103942 4.947377 0.000000 41 H 4.537032 6.298262 4.815030 2.486446 4.298414 42 H 6.531959 7.261995 4.557300 5.464718 4.877615 43 H 6.818547 5.573511 6.719105 8.406692 9.363431 44 H 7.414071 8.430923 3.730096 4.831558 7.313272 45 H 8.043514 6.755016 7.504384 9.394091 11.201227 46 H 5.595126 4.922966 4.511822 6.167826 9.591477 47 H 9.788475 8.547613 8.887058 10.862205 13.319965 48 H 7.916535 7.203572 6.573708 8.247071 12.017550 41 42 43 44 45 41 H 0.000000 42 H 6.398755 0.000000 43 H 10.519771 7.596811 0.000000 44 H 6.033822 4.172268 9.318879 0.000000 45 H 11.715254 9.146211 2.246051 10.058989 0.000000 46 H 8.611015 8.087063 4.808003 7.566589 4.299084 47 H 13.292829 11.049345 4.690859 11.246560 2.446039 48 H 10.672907 10.209038 6.345947 9.098945 4.955149 46 47 48 46 H 0.000000 47 H 4.954056 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2680204 0.0616684 0.0587595 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 3072.2866511112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000402 -0.000176 0.000232 Rot= 1.000000 0.000001 0.000010 0.000013 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1457 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1646 998. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82405969 A.U. after 12 cycles NFock= 12 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 -0.000042987 -0.000104721 -0.000039362 2 9 0.000004131 -0.000003608 -0.000006438 3 9 -0.000021079 0.000077459 0.000018270 4 8 0.000372770 0.000078162 0.000213825 5 7 0.000869700 0.000584838 0.000541614 6 7 0.000019438 -0.000036651 0.000011156 7 7 0.000049238 0.000044190 0.000041583 8 7 -0.000064941 -0.000038338 -0.000040611 9 7 0.037806217 0.011860856 -0.016757643 10 6 -0.000510318 -0.000234039 0.000367248 11 6 -0.000001679 0.000396018 -0.000424462 12 6 -0.000263364 -0.000176633 -0.000341449 13 6 0.000036563 -0.000022165 -0.000090627 14 6 0.000051076 -0.000159046 0.000135584 15 6 -0.000063656 -0.000143654 0.000155353 16 6 0.000005107 -0.000019405 0.000008384 17 6 -0.000008938 0.000062857 0.000022066 18 6 -0.000044575 0.000031403 0.000081634 19 6 -0.000022372 0.000098044 0.000027413 20 6 0.000041772 -0.000185376 -0.000043692 21 6 -0.000592795 -0.000411610 -0.000377072 22 6 -0.000036599 0.000283383 0.000016773 23 6 0.000011741 -0.000033541 -0.000010269 24 6 0.000210277 -0.000262714 -0.000153464 25 6 -0.000031342 -0.000017486 -0.000011399 26 6 -0.000247346 -0.000033828 0.000009985 27 6 -0.000208635 0.000177749 0.000234414 28 6 0.000075150 0.000113188 -0.000587359 29 6 0.000520290 -0.000001390 0.000315532 30 6 -0.001130158 -0.000388760 0.000479619 31 6 -0.036880449 -0.011517016 0.016360029 32 1 0.000144996 -0.000139914 0.000045178 33 1 0.000035799 -0.000088404 -0.000145499 34 1 0.000133318 0.000123538 0.000117917 35 1 -0.000029484 0.000011310 -0.000022642 36 1 0.000007158 0.000075319 -0.000067489 37 1 -0.000037743 -0.000006882 0.000013817 38 1 -0.000275684 -0.000064453 -0.000190623 39 1 -0.000026512 0.000092743 0.000017624 40 1 0.000007299 -0.000040507 -0.000011873 41 1 -0.000007004 0.000028101 0.000006702 42 1 0.000123434 0.000077404 0.000085279 43 1 0.000018658 -0.000084568 -0.000027105 44 1 0.000014869 0.000010070 0.000013461 45 1 -0.000034911 0.000048764 0.000027283 46 1 -0.000001803 -0.000084844 -0.000009515 47 1 0.000018125 0.000024634 0.000016830 48 1 0.000007247 -0.000000476 -0.000025983 ------------------------------------------------------------------- Cartesian Forces: Max 0.037806217 RMS 0.005012375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020480 RMS 0.002669855 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 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)= 0.00316134 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33066 -0.00004 0.00000 -0.00004 -0.00004 3.33062 R2 3.25317 0.00006 0.00000 0.00007 0.00007 3.25324 R3 2.57934 -0.00000 0.00000 -0.00000 -0.00000 2.57933 R4 2.56434 0.00000 0.00000 0.00000 0.00000 2.56434 R5 2.68063 0.00003 0.00000 0.00004 0.00004 2.68067 R6 1.84208 -0.00000 0.00000 -0.00000 -0.00000 1.84208 R7 2.57199 0.00000 0.00000 0.00000 0.00000 2.57199 R8 2.75983 -0.00000 0.00000 -0.00000 -0.00000 2.75982 R9 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50146 0.00000 0.00000 0.00000 0.00000 2.50146 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97227 -0.00004 0.00000 -0.00004 -0.00004 2.97222 R17 2.93555 -0.00000 0.00000 -0.00000 -0.00000 2.93554 R18 2.91864 -0.00002 0.00000 -0.00002 -0.00002 2.91862 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90867 R20 2.85788 0.00002 0.00000 0.00002 0.00002 2.85790 R21 2.06201 0.00001 0.00000 0.00001 0.00001 2.06202 R22 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R23 2.05510 0.00000 0.00000 0.00000 0.00000 2.05511 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.64401 -0.00000 0.00000 -0.00000 -0.00000 2.64401 R26 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R27 2.06234 0.00000 0.00000 0.00001 0.00001 2.06235 R28 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61754 R30 2.63245 0.00000 0.00000 0.00000 0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59432 -0.00002 0.00000 -0.00003 -0.00003 2.59429 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61656 0.00000 0.00000 0.00000 0.00000 2.61657 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61488 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65639 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88724 0.00001 0.00000 0.00001 0.00001 1.88725 A3 2.10616 0.00002 0.00000 0.00003 0.00003 2.10619 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90550 A5 2.27042 -0.00001 0.00000 -0.00001 -0.00001 2.27041 A6 1.96554 0.00004 0.00000 0.00004 0.00004 1.96558 A7 1.79846 -0.00000 0.00000 -0.00000 -0.00000 1.79846 A8 1.79878 -0.00000 0.00000 -0.00000 -0.00000 1.79878 A9 1.87318 -0.00005 0.00000 -0.00006 -0.00006 1.87312 A10 1.90550 -0.00005 0.00000 -0.00006 -0.00006 1.90544 A11 1.92470 -0.00001 0.00000 -0.00001 -0.00001 1.92469 A12 1.92023 0.00003 0.00000 0.00004 0.00004 1.92026 A13 1.90691 0.00004 0.00000 0.00005 0.00005 1.90696 A14 1.93242 0.00003 0.00000 0.00004 0.00004 1.93246 A15 1.94909 0.00004 0.00000 0.00004 0.00004 1.94913 A16 1.98255 0.00003 0.00000 0.00003 0.00003 1.98258 A17 1.85224 0.00004 0.00000 0.00004 0.00004 1.85228 A18 1.92176 0.00002 0.00000 0.00002 0.00002 1.92178 A19 1.88869 -0.00005 0.00000 -0.00005 -0.00005 1.88863 A20 1.86391 -0.00008 0.00000 -0.00010 -0.00010 1.86381 A21 1.96182 0.00000 0.00000 0.00001 0.00001 1.96182 A22 1.88673 0.00003 0.00000 0.00003 0.00003 1.88676 A23 1.87084 -0.00001 0.00000 -0.00002 -0.00002 1.87082 A24 1.89958 -0.00001 0.00000 -0.00001 -0.00001 1.89957 A25 1.94187 0.00001 0.00000 0.00002 0.00002 1.94189 A26 1.90142 -0.00002 0.00000 -0.00002 -0.00002 1.90140 A27 2.15231 -0.00002 0.00000 -0.00003 -0.00003 2.15229 A28 2.10841 0.00002 0.00000 0.00002 0.00002 2.10843 A29 2.02241 0.00000 0.00000 0.00000 0.00000 2.02241 A30 1.93395 0.00001 0.00000 0.00001 0.00001 1.93396 A31 1.93285 -0.00001 0.00000 -0.00001 -0.00001 1.93284 A32 1.91381 0.00000 0.00000 0.00000 0.00000 1.91381 A33 1.90025 -0.00004 0.00000 -0.00005 -0.00005 1.90020 A34 1.89445 0.00002 0.00000 0.00003 0.00003 1.89448 A35 1.88751 0.00002 0.00000 0.00002 0.00002 1.88753 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A38 2.20504 0.00002 0.00000 0.00002 0.00002 2.20506 A39 2.08550 -0.00001 0.00000 -0.00001 -0.00001 2.08549 A40 2.03219 0.00001 0.00000 0.00001 0.00001 2.03219 A41 2.16550 -0.00000 0.00000 -0.00000 -0.00000 2.16550 A42 2.13628 -0.00000 0.00000 -0.00000 -0.00000 2.13627 A43 2.06418 0.00001 0.00000 0.00001 0.00001 2.06419 A44 2.08269 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A45 1.99617 -0.00005 0.00000 -0.00005 -0.00005 1.99612 A46 2.08268 0.00003 0.00000 0.00003 0.00003 2.08271 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04295 A49 2.11281 0.00000 0.00000 0.00001 0.00001 2.11282 A50 2.12742 -0.00000 0.00000 -0.00000 -0.00000 2.12742 A51 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A52 2.11868 -0.00000 0.00000 -0.00000 -0.00000 2.11868 A53 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92592 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21021 -0.00000 0.00000 -0.00000 -0.00000 2.21021 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92701 A58 2.10144 -0.00001 0.00000 -0.00001 -0.00001 2.10143 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 A61 2.08216 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A62 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A63 2.12167 0.00005 0.00000 0.00006 0.00006 2.12172 A64 2.09407 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99605 0.00000 0.00000 0.00000 0.00000 1.99606 A67 2.12724 -0.00000 0.00000 -0.00000 -0.00000 2.12724 A68 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11254 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06869 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A73 2.07890 -0.00002 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09283 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09663 0.00004 0.00000 0.00005 0.00005 2.09668 A83 2.09795 0.00003 0.00000 0.00004 0.00004 2.09799 A84 3.14106 0.00002 0.00000 0.00002 0.00002 3.14108 A85 3.14000 0.00009 0.00000 0.00011 0.00011 3.14011 D1 0.00815 0.00007 0.00000 0.00008 0.00008 0.00823 D2 3.10961 0.00009 0.00000 0.00010 0.00010 3.10972 D3 -0.00337 -0.00008 0.00000 -0.00009 -0.00009 -0.00346 D4 3.13465 0.00004 0.00000 0.00005 0.00005 3.13470 D5 -2.77062 -0.00019 0.00000 -0.00022 -0.00022 -2.77084 D6 -0.68980 -0.00021 0.00000 -0.00024 -0.00024 -0.69004 D7 1.43703 -0.00020 0.00000 -0.00024 -0.00024 1.43679 D8 -3.10563 -0.00016 0.00000 -0.00019 -0.00019 -3.10581 D9 -0.00942 0.00004 0.00000 0.00005 0.00005 -0.00938 D10 -0.98153 -0.00007 0.00000 -0.00009 -0.00009 -0.98162 D11 1.11540 -0.00007 0.00000 -0.00008 -0.00008 1.11533 D12 -3.12052 -0.00008 0.00000 -0.00010 -0.00010 -3.12062 D13 2.21610 -0.00032 0.00000 -0.00037 -0.00037 2.21573 D14 -1.97015 -0.00031 0.00000 -0.00037 -0.00037 -1.97051 D15 0.07712 -0.00033 0.00000 -0.00039 -0.00039 0.07673 D16 0.00692 -0.00004 0.00000 -0.00004 -0.00004 0.00688 D17 -3.13883 0.00001 0.00000 0.00001 0.00001 -3.13882 D18 3.09749 0.00019 0.00000 0.00022 0.00022 3.09771 D19 -0.04827 0.00024 0.00000 0.00028 0.00028 -0.04799 D20 -0.01055 -0.00003 0.00000 -0.00004 -0.00004 -0.01059 D21 -3.10915 -0.00005 0.00000 -0.00006 -0.00006 -3.10921 D22 0.00802 -0.00003 0.00000 -0.00004 -0.00004 0.00799 D23 -3.13436 -0.00004 0.00000 -0.00005 -0.00005 -3.13441 D24 0.00915 -0.00003 0.00000 -0.00004 -0.00004 0.00911 D25 -3.13429 -0.00003 0.00000 -0.00003 -0.00003 -3.13433 D26 -0.00123 0.00002 0.00000 0.00002 0.00002 -0.00121 D27 -3.13848 -0.00004 0.00000 -0.00004 -0.00004 -3.13852 D28 -0.00520 0.00001 0.00000 0.00001 0.00001 -0.00519 D29 3.13828 0.00001 0.00000 0.00001 0.00001 3.13829 D30 -0.92230 -0.00003 0.00000 -0.00004 -0.00004 -0.92234 D31 1.26387 0.00004 0.00000 0.00005 0.00005 1.26391 D32 -2.97676 -0.00002 0.00000 -0.00002 -0.00002 -2.97678 D33 -2.99364 0.00004 0.00000 0.00004 0.00004 -2.99360 D34 -0.80747 0.00011 0.00000 0.00013 0.00013 -0.80734 D35 1.23509 0.00005 0.00000 0.00006 0.00006 1.23515 D36 1.16465 -0.00005 0.00000 -0.00006 -0.00006 1.16459 D37 -2.93237 0.00003 0.00000 0.00003 0.00003 -2.93234 D38 -0.88981 -0.00003 0.00000 -0.00004 -0.00004 -0.88985 D39 1.13804 0.00001 0.00000 0.00001 0.00001 1.13805 D40 -0.95144 -0.00002 0.00000 -0.00002 -0.00002 -0.95146 D41 -3.04677 0.00000 0.00000 0.00000 0.00000 -3.04676 D42 -3.09376 -0.00006 0.00000 -0.00007 -0.00007 -3.09383 D43 1.09995 -0.00009 0.00000 -0.00011 -0.00011 1.09984 D44 -0.99538 -0.00007 0.00000 -0.00008 -0.00008 -0.99546 D45 -0.98412 0.00003 0.00000 0.00003 0.00003 -0.98409 D46 -3.07360 -0.00000 0.00000 -0.00000 -0.00000 -3.07360 D47 1.11426 0.00002 0.00000 0.00003 0.00003 1.11428 D48 -3.10070 -0.00001 0.00000 -0.00001 -0.00001 -3.10072 D49 0.05290 -0.00005 0.00000 -0.00006 -0.00006 0.05284 D50 1.12764 0.00003 0.00000 0.00003 0.00003 1.12767 D51 -2.00195 -0.00001 0.00000 -0.00001 -0.00001 -2.00196 D52 -0.98988 -0.00005 0.00000 -0.00006 -0.00006 -0.98994 D53 2.16372 -0.00009 0.00000 -0.00011 -0.00011 2.16361 D54 1.11839 0.00001 0.00000 0.00001 0.00001 1.11840 D55 -0.99227 0.00006 0.00000 0.00007 0.00007 -0.99220 D56 -3.07388 0.00004 0.00000 0.00004 0.00004 -3.07384 D57 -1.10108 -0.00007 0.00000 -0.00008 -0.00008 -1.10116 D58 3.07145 -0.00002 0.00000 -0.00002 -0.00002 3.07143 D59 0.98983 -0.00004 0.00000 -0.00004 -0.00004 0.98979 D60 -3.13237 0.00005 0.00000 0.00005 0.00005 -3.13232 D61 1.04016 0.00010 0.00000 0.00012 0.00012 1.04027 D62 -1.04146 0.00008 0.00000 0.00009 0.00009 -1.04137 D63 1.93188 -0.00006 0.00000 -0.00007 -0.00007 1.93181 D64 -1.25548 -0.00004 0.00000 -0.00005 -0.00005 -1.25552 D65 -2.15060 0.00002 0.00000 0.00002 0.00002 -2.15058 D66 0.94523 0.00004 0.00000 0.00005 0.00005 0.94527 D67 -0.10386 -0.00007 0.00000 -0.00008 -0.00008 -0.10395 D68 2.99196 -0.00005 0.00000 -0.00006 -0.00006 2.99191 D69 0.00726 -0.00003 0.00000 -0.00003 -0.00003 0.00723 D70 -3.13324 -0.00005 0.00000 -0.00006 -0.00006 -3.13330 D71 3.13739 0.00001 0.00000 0.00001 0.00001 3.13741 D72 -0.00311 -0.00001 0.00000 -0.00002 -0.00002 -0.00313 D73 3.13476 0.00001 0.00000 0.00001 0.00001 3.13476 D74 0.00293 -0.00002 0.00000 -0.00003 -0.00003 0.00290 D75 0.00431 -0.00003 0.00000 -0.00003 -0.00003 0.00428 D76 -3.12751 -0.00006 0.00000 -0.00007 -0.00007 -3.12758 D77 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 D78 0.00304 -0.00001 0.00000 -0.00001 -0.00001 0.00303 D79 0.00084 0.00003 0.00000 0.00003 0.00003 0.00087 D80 -3.13961 0.00001 0.00000 0.00001 0.00001 -3.13959 D81 -0.00325 0.00006 0.00000 0.00006 0.00006 -0.00319 D82 -3.13959 -0.00002 0.00000 -0.00003 -0.00003 -3.13961 D83 3.12847 0.00008 0.00000 0.00010 0.00010 3.12857 D84 -0.00786 0.00001 0.00000 0.00001 0.00001 -0.00785 D85 -0.00166 0.00008 0.00000 0.00009 0.00009 -0.00157 D86 -3.13928 -0.00006 0.00000 -0.00007 -0.00007 -3.13934 D87 3.14079 0.00009 0.00000 0.00011 0.00011 3.14090 D88 0.00317 -0.00005 0.00000 -0.00005 -0.00005 0.00312 D89 -3.10063 -0.00004 0.00000 -0.00005 -0.00005 -3.10067 D90 0.03865 0.00002 0.00000 0.00002 0.00002 0.03867 D91 0.04007 -0.00005 0.00000 -0.00006 -0.00006 0.04001 D92 -3.10384 0.00001 0.00000 0.00001 0.00001 -3.10383 D93 3.14032 0.00004 0.00000 0.00005 0.00005 3.14036 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00243 0.00006 0.00000 0.00007 0.00007 -0.00237 D96 3.14087 0.00002 0.00000 0.00002 0.00002 3.14088 D97 -3.13913 -0.00008 0.00000 -0.00010 -0.00010 -3.13922 D98 0.00075 -0.00004 0.00000 -0.00005 -0.00005 0.00070 D99 -0.00274 -0.00000 0.00000 -0.00001 -0.00001 -0.00274 D100 3.13713 0.00004 0.00000 0.00004 0.00004 3.13718 D101 -3.14143 0.00003 0.00000 0.00003 0.00003 -3.14140 D102 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D103 0.00245 -0.00004 0.00000 -0.00004 -0.00004 0.00241 D104 -3.13530 -0.00006 0.00000 -0.00007 -0.00007 -3.13537 D105 3.14154 -0.00002 0.00000 -0.00002 -0.00002 3.14152 D106 0.00257 -0.00008 0.00000 -0.00009 -0.00009 0.00248 D107 -0.00230 0.00005 0.00000 0.00005 0.00005 -0.00225 D108 -3.14127 -0.00001 0.00000 -0.00002 -0.00002 -3.14129 D109 -0.00122 0.00001 0.00000 0.00001 0.00001 -0.00121 D110 -3.14043 -0.00001 0.00000 -0.00001 -0.00001 -3.14045 D111 3.13660 0.00004 0.00000 0.00004 0.00004 3.13664 D112 -0.00261 0.00001 0.00000 0.00002 0.00002 -0.00260 D113 0.00092 -0.00003 0.00000 -0.00003 -0.00003 0.00089 D114 -3.14005 -0.00003 0.00000 -0.00004 -0.00004 -3.14009 D115 3.13988 0.00003 0.00000 0.00004 0.00004 3.13991 D116 -0.00110 0.00003 0.00000 0.00003 0.00003 -0.00107 D117 -0.00021 0.00001 0.00000 0.00001 0.00001 -0.00021 D118 3.14130 -0.00000 0.00000 -0.00001 -0.00001 3.14129 D119 3.13900 0.00003 0.00000 0.00003 0.00003 3.13904 D120 -0.00267 0.00002 0.00000 0.00002 0.00002 -0.00265 D121 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D122 -3.14115 0.00001 0.00000 0.00002 0.00002 -3.14113 D123 3.14134 0.00000 0.00000 0.00001 0.00001 3.14134 D124 -0.00017 0.00001 0.00000 0.00002 0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044902 0.001800 NO RMS Displacement 0.003161 0.001200 NO Predicted change in Energy=-2.207335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748136 -1.720273 2.549351 2 9 0 -3.590569 -1.144511 1.744075 3 9 0 -7.059161 -1.218025 -1.414686 4 8 0 -0.923507 0.299043 -1.308090 5 7 0 -2.149052 2.078105 0.709198 6 7 0 1.556044 -1.009463 0.217279 7 7 0 -1.850558 2.793575 -0.409475 8 7 0 -3.393434 3.880324 0.822846 9 7 0 8.716162 0.921881 -1.620881 10 6 0 -1.592560 -0.203477 -0.162609 11 6 0 -0.892935 -1.555497 0.232828 12 6 0 -1.460687 0.822485 0.996328 13 6 0 -3.078246 -0.474270 -0.486323 14 6 0 -0.815958 -2.525794 -0.959539 15 6 0 0.478619 -1.371511 0.842869 16 6 0 -3.998405 -0.928780 0.459494 17 6 0 -3.575975 -0.283668 -1.779983 18 6 0 2.663775 -0.969877 1.044685 19 6 0 -5.331420 -1.185634 0.184337 20 6 0 -4.907481 -0.525225 -2.110558 21 6 0 -3.066481 2.747561 1.430212 22 6 0 2.411648 -1.326341 2.346245 23 6 0 -5.758368 -0.973267 -1.115589 24 6 0 3.967562 -0.567214 0.487041 25 6 0 -2.626597 3.860128 -0.297898 26 6 0 5.132775 -0.557359 1.273278 27 6 0 4.066479 -0.183859 -0.860709 28 6 0 6.352710 -0.176638 0.737886 29 6 0 5.282487 0.199040 -1.407662 30 6 0 6.436879 0.205743 -0.610876 31 6 0 7.691823 0.599365 -1.167460 32 1 0 -1.521423 -2.008609 1.001172 33 1 0 -0.404376 1.043235 1.152619 34 1 0 -1.879762 0.430112 1.919969 35 1 0 -0.188423 -2.117576 -1.750678 36 1 0 -1.810724 -2.721448 -1.363519 37 1 0 -0.388641 -3.476051 -0.632756 38 1 0 -1.097028 1.256566 -1.365039 39 1 0 -2.893032 0.055195 -2.546654 40 1 0 -6.003277 -1.535470 0.956595 41 1 0 -5.274747 -0.373992 -3.117292 42 1 0 -3.461062 2.381190 2.365192 43 1 0 3.090335 -1.376887 3.182364 44 1 0 -2.634837 4.639701 -1.044249 45 1 0 5.094437 -0.852289 2.314199 46 1 0 3.176703 -0.187239 -1.475314 47 1 0 7.241228 -0.175485 1.356606 48 1 0 5.342522 0.493296 -2.448049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450206 0.000000 3 F 8.770390 4.691941 0.000000 4 O 4.663892 4.302649 6.321322 0.000000 5 N 5.119330 3.678886 6.283672 2.955753 0.000000 6 N 2.568371 5.370007 8.770893 3.191725 4.847968 7 N 5.990217 4.813933 6.650784 2.808848 1.361038 8 N 7.176358 5.112387 6.666128 4.844275 2.193033 9 N 9.373434 12.924727 15.921135 9.664833 11.172242 10 C 3.890277 2.917710 5.699187 1.418550 2.505065 11 C 2.843685 3.119296 6.391442 2.411365 3.873993 12 C 3.708962 2.994093 6.428030 2.423406 1.460436 13 C 5.040738 2.384612 4.154842 2.432327 2.967708 14 C 3.925248 4.112900 6.394920 2.848291 5.075206 15 C 1.762487 4.173966 7.870085 3.063222 4.338475 16 C 5.246296 1.364925 3.600616 3.753252 3.538901 17 C 6.285293 3.627706 3.624782 2.756415 3.716195 18 C 2.548880 6.295750 10.032226 4.473734 5.706667 19 C 6.545237 2.337742 2.354361 4.884803 4.588566 20 C 7.424884 4.120191 2.365150 4.146736 4.726234 21 C 5.980411 3.939721 6.305617 4.252749 1.345253 22 C 1.721542 6.035088 10.190807 5.207619 5.922007 23 C 7.504958 3.592541 1.356992 5.003170 5.066348 24 C 3.993416 7.683668 11.208422 5.281614 6.667836 25 C 7.115936 5.490475 6.832458 4.074597 2.101880 26 C 4.712302 8.755749 12.502197 6.638933 7.764590 27 C 5.000048 8.144823 11.187326 5.033220 6.798082 28 C 6.088962 10.040817 13.623375 7.573350 8.795717 29 C 6.316808 9.511557 12.422737 6.207598 7.952343 30 C 6.786632 10.388393 13.594717 7.393923 8.886313 31 C 8.210371 11.781788 14.864574 8.621710 10.126763 32 H 2.762407 2.362189 6.093270 3.318953 4.144925 33 H 3.303956 3.909973 7.482681 2.622672 2.076409 34 H 3.453423 2.331789 6.376712 3.369269 2.062611 35 H 4.418738 4.973405 6.937516 2.564426 5.243930 36 H 4.781283 3.913019 5.459760 3.148585 5.238924 37 H 3.807994 4.619280 7.085615 3.872143 5.979008 38 H 5.252491 4.652904 6.455470 0.974784 2.466605 39 H 6.509966 4.509569 4.501008 2.339344 3.904644 40 H 6.939208 2.567905 2.615079 5.856476 5.289063 41 H 8.378451 5.202216 2.606798 4.760197 5.515866 42 H 5.879904 3.582335 6.339412 4.926208 2.134373 43 H 2.450411 6.837920 11.143176 6.251707 6.745716 44 H 8.050326 6.491941 7.350158 4.673284 3.142028 45 H 4.438358 8.708603 12.718030 7.117738 7.976927 46 H 4.944296 7.554920 10.287814 4.132331 6.186076 47 H 6.780063 10.881956 14.603700 8.601667 9.678593 48 H 7.140188 10.002822 12.561775 6.371841 8.282723 6 7 8 9 10 6 N 0.000000 7 N 5.144011 0.000000 8 N 6.983842 2.253909 0.000000 9 N 7.640433 10.799367 12.703012 0.000000 10 C 3.272252 3.018250 4.570744 10.471998 0.000000 11 C 2.509161 4.499336 6.012385 10.094969 1.572833 12 C 3.614362 2.452240 3.621600 10.508470 1.553423 13 C 4.717852 3.491695 4.558043 11.930822 1.544468 14 C 3.051320 5.446895 7.131524 10.158010 2.575144 15 C 1.297415 4.933697 6.524949 8.898698 2.581679 16 C 5.560313 4.384551 4.860607 13.015880 2.588662 17 C 5.554588 3.784810 4.913946 12.352138 2.560521 18 C 1.383198 6.054532 7.762953 6.878618 4.490135 19 C 6.889795 5.320068 5.461448 14.319043 3.881247 20 C 6.886978 4.822126 5.505094 13.709032 3.858333 21 C 6.078993 2.205682 1.326252 12.307435 3.663079 22 C 2.316240 6.537133 7.945381 7.780713 4.856836 23 C 7.434949 5.473452 5.736531 14.606811 4.342200 24 C 2.466531 6.778581 8.606836 5.404623 5.609750 25 C 6.439939 1.323715 1.358128 11.791598 4.195286 26 C 3.756666 7.926371 9.622482 4.837869 6.886010 27 C 2.854114 6.639281 8.660384 4.839429 5.701969 28 C 4.896186 8.799557 10.557153 3.515172 7.996182 29 C 4.241143 7.655607 9.684969 3.515407 6.998460 30 C 5.097560 8.684414 10.592127 2.593857 8.052347 31 C 6.492582 9.820699 11.730683 1.165709 9.373049 32 H 3.329201 5.015898 6.181890 10.966817 2.148941 33 H 2.988590 2.755952 4.134283 9.533690 2.167002 34 H 4.095887 3.318602 3.924136 11.182713 2.195690 35 H 2.853758 5.355458 7.271171 9.409930 2.856106 36 H 4.094501 5.597077 7.132219 11.142505 2.798206 37 H 3.253984 6.441682 8.078602 10.159510 3.518550 38 H 3.831110 1.960435 4.116361 9.822229 1.955279 39 H 5.344819 3.626708 5.122064 11.678253 2.727968 40 H 7.613581 6.152387 6.013319 15.144104 4.741440 41 H 7.627771 5.393591 6.096165 14.130254 4.724165 42 H 6.425061 3.234588 2.151931 12.895858 4.069592 43 H 3.358687 7.396383 8.674379 7.746317 5.873264 44 H 7.146187 2.103857 2.153640 11.958256 5.031899 45 H 4.116066 8.303233 9.831872 5.634663 7.160409 46 H 2.483437 5.940927 8.061843 5.651278 4.946648 47 H 5.857892 9.725992 11.394319 3.499296 8.963515 48 H 4.868231 7.822241 9.924093 3.499907 7.335127 11 12 13 14 15 11 C 0.000000 12 C 2.561264 0.000000 13 C 2.542010 2.548788 0.000000 14 C 1.539202 3.930912 3.090409 0.000000 15 C 1.512336 2.932247 3.901676 2.501395 0.000000 16 C 3.176177 3.129718 1.395651 3.833025 4.515167 17 C 3.587153 3.661409 1.399150 3.649377 4.949998 18 C 3.694894 4.497343 5.963255 4.306545 2.230907 19 C 4.454133 4.435588 2.456139 4.847048 5.850193 20 C 4.761250 4.832127 2.446802 4.697625 6.200726 21 C 4.967327 2.544159 3.748791 6.211605 5.466210 22 C 3.929289 4.629764 6.236056 4.773294 2.449241 23 C 5.082289 5.114193 2.797861 5.182866 6.549363 24 C 4.966463 5.626413 7.113331 5.367559 3.598087 25 C 5.711064 3.501664 4.361938 6.670547 6.189811 26 C 6.195805 6.741989 8.397855 6.651890 4.744393 27 C 5.260514 5.917000 7.160419 5.415960 4.145532 28 C 7.392950 7.881257 9.514736 7.732373 5.995306 29 C 6.626119 7.185977 8.438250 6.694518 5.532510 30 C 7.585511 8.083009 9.540206 7.757997 6.332612 31 C 8.961155 9.407455 10.844862 9.065991 7.743132 32 H 1.091173 2.831749 2.643962 2.146986 2.105023 33 H 2.799663 1.090391 3.484040 4.167563 2.589714 34 H 2.786201 1.087516 2.836285 4.261530 3.157206 35 H 2.178662 4.220031 3.556702 1.089194 2.779936 36 H 2.179473 4.272103 2.725049 1.091347 3.454210 37 H 2.166120 4.720234 4.033126 1.091959 2.712692 38 H 3.240762 2.428319 2.773655 3.814405 3.776812 39 H 3.784209 3.897828 2.135322 3.673510 4.989226 40 H 5.161380 5.118267 3.429864 5.617882 6.484967 41 H 5.640881 5.735894 3.428801 5.400643 7.055433 42 H 5.161372 2.881813 4.053558 6.490678 5.649895 43 H 4.959647 5.507067 7.233627 5.808139 3.506327 44 H 6.560917 4.484833 5.163390 7.393228 7.027766 45 H 6.377713 6.892845 8.647460 6.960657 4.872390 46 H 4.620805 5.351070 6.339154 4.655772 3.749151 47 H 8.326579 8.766360 10.487001 8.706706 6.886747 48 H 7.089822 7.632546 8.700223 7.018365 6.161590 16 17 18 19 20 16 C 0.000000 17 C 2.368517 0.000000 18 C 6.687958 6.883612 0.000000 19 C 1.385140 2.784543 8.044246 0.000000 20 C 2.755802 1.393032 8.214450 2.425368 0.000000 21 C 3.914877 4.444466 6.841331 4.706609 5.161149 22 C 6.693778 7.346057 1.372842 8.040444 8.606656 23 C 2.362273 2.383234 8.694785 1.384627 1.383732 24 C 7.974216 7.881925 1.474098 9.324437 9.247468 25 C 5.038764 4.502104 7.288314 5.745288 5.264930 26 C 9.174893 9.232532 2.513640 10.539445 10.595194 27 C 8.206108 7.698190 2.493176 9.508742 9.067007 28 C 10.382139 10.243530 3.785709 11.740672 11.620114 29 C 9.533794 8.879414 3.773331 10.821590 10.239828 30 C 10.551209 10.092749 4.284773 11.876917 11.466380 31 C 11.901414 11.318931 5.712913 13.214327 12.684503 32 H 2.755883 3.864121 4.312393 3.982535 4.832048 33 H 4.157682 4.518835 3.671215 5.493741 5.778092 34 H 2.910022 4.132344 4.834234 4.187720 5.130780 35 H 4.562243 3.852219 4.155273 5.573439 4.993457 36 H 3.364964 3.038474 5.374810 4.141241 3.869285 37 H 4.551044 4.654733 4.290915 5.508604 5.595641 38 H 4.064806 2.947826 4.990738 5.127863 4.272017 39 H 3.350669 1.081214 6.695266 3.865709 2.141278 40 H 2.152834 3.866221 8.685934 1.081740 3.410102 41 H 3.837999 2.163881 8.983165 3.400402 1.082252 42 H 3.856984 4.929213 7.105422 4.580022 5.529169 43 H 7.606908 8.382106 2.217494 8.941515 9.628365 44 H 5.926934 5.066222 7.994142 6.535710 5.742681 45 H 9.280386 9.605295 2.744742 10.646404 10.941838 46 H 7.468303 6.760236 2.688124 8.725789 8.116145 47 H 11.300514 11.263293 4.656332 12.667521 12.638618 48 H 9.885799 8.977169 4.638507 11.121209 10.306010 21 22 23 24 25 21 C 0.000000 22 C 6.888083 0.000000 23 C 5.250897 8.880209 0.000000 24 C 7.832947 2.540429 9.865445 0.000000 25 C 2.101825 7.699018 5.817071 7.981255 0.000000 26 C 8.841658 3.024421 11.157807 1.405698 9.065906 27 C 8.044915 3.785272 9.859805 1.404698 7.840145 28 C 9.886931 4.409150 12.277956 2.429898 9.899308 29 C 9.178984 4.965917 11.106759 2.430242 8.785714 30 C 10.046926 5.224398 12.262498 2.810768 9.777479 31 C 11.274030 6.628327 13.541916 4.238915 10.856266 32 H 5.019206 4.212334 4.848125 5.698324 6.111552 33 H 3.173104 3.869060 6.154371 4.706419 3.870033 34 H 2.649288 4.656505 5.121296 6.102388 4.152314 35 H 6.486203 4.916421 5.721632 4.968221 6.617267 36 H 6.268326 5.791122 4.324522 6.438469 6.717019 37 H 7.082372 4.619233 5.943990 5.356470 7.677246 38 H 3.730313 5.723273 5.173246 5.692666 3.202641 39 H 4.805661 7.347702 3.363901 7.527180 4.427799 40 H 5.214733 8.531461 2.161018 10.028741 6.487543 41 H 5.941407 9.478284 2.144723 9.922138 5.734932 42 H 1.078939 6.945133 5.352180 8.210054 3.158423 43 H 7.614951 1.078084 9.845549 2.947857 8.498345 44 H 3.144753 8.517989 6.423936 8.546841 1.079278 45 H 8.963310 2.724538 11.382506 2.165553 9.415110 46 H 7.485484 4.060441 8.976789 2.149576 7.172572 47 H 10.714404 5.062479 13.256609 3.409763 10.788769 48 H 9.530684 5.906468 11.276347 3.410272 8.914346 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385581 2.789697 0.000000 29 C 2.789623 1.387244 2.426909 0.000000 30 C 2.415171 2.415161 1.404443 1.402688 0.000000 31 C 3.720744 3.721647 2.454740 2.454151 1.428148 32 H 6.816048 6.166114 8.088721 7.547807 8.416450 33 H 5.765110 5.054482 6.878830 6.293498 7.114357 34 H 7.111187 6.592945 8.339008 7.900908 8.696094 35 H 6.316149 4.757678 7.262686 5.951069 7.112776 36 H 7.736159 6.421347 8.805318 7.671039 8.783956 37 H 6.529760 5.544239 7.629587 6.802093 7.755244 38 H 7.004391 5.384328 7.872418 6.466714 7.644132 39 H 8.909583 7.164799 9.814565 8.255732 9.529803 40 H 11.183410 10.321310 12.432405 11.660477 12.658842 41 H 11.297223 9.611806 12.251494 10.710107 11.990846 42 H 9.147753 8.581946 10.271355 9.769640 10.562140 43 H 2.913382 4.326963 4.249607 5.325168 5.300259 44 H 9.628923 8.258818 10.351287 9.084909 10.106624 45 H 1.082575 3.403459 2.127091 3.872067 3.387867 46 H 3.393813 1.081412 3.871097 2.141988 3.395650 47 H 2.144375 3.872413 1.082718 3.408535 2.159467 48 H 3.872486 2.146270 3.408736 1.082865 2.157663 31 32 33 34 35 31 C 0.000000 32 H 9.817759 0.000000 33 H 8.433755 3.253380 0.000000 34 H 10.058633 2.630581 1.772431 0.000000 35 H 8.355848 3.059647 4.297266 4.777551 0.000000 36 H 10.068001 2.486684 4.741477 4.551746 1.773813 37 H 9.065805 2.471093 4.859193 4.898771 1.770675 38 H 8.815603 4.054681 2.619901 3.476633 3.515554 39 H 10.688192 4.327547 4.566645 4.595432 3.559413 40 H 14.022301 4.506980 6.167321 4.668510 6.440552 41 H 13.148430 5.806993 6.630323 6.127521 5.547830 42 H 11.833908 4.989297 3.550182 2.550576 6.920220 43 H 6.633267 5.140523 4.710611 5.436979 5.969403 44 H 11.089608 7.044393 4.768203 5.203592 7.221135 45 H 4.579919 6.843297 5.931207 7.102072 6.784746 46 H 4.593455 5.614513 4.609145 6.121839 3.889229 47 H 2.678495 8.959393 7.744814 9.158416 8.284120 48 H 2.677756 8.079009 6.803975 8.440673 6.155837 36 37 38 39 40 36 H 0.000000 37 H 1.767982 0.000000 38 H 4.041529 4.841045 0.000000 39 H 3.206391 4.733358 2.462749 0.000000 40 H 4.936292 6.149474 6.103830 4.947383 0.000000 41 H 4.537149 6.298391 4.814815 2.486442 4.298413 42 H 6.531754 7.261868 4.557199 5.464351 4.877216 43 H 6.818597 5.573589 6.719223 8.406734 9.363385 44 H 7.414014 8.430905 3.730062 4.831313 7.313174 45 H 8.043669 6.755206 7.504552 9.394204 11.201299 46 H 5.595458 4.923197 4.512373 6.168324 9.591869 47 H 9.788710 8.547876 8.887330 10.862406 13.320153 48 H 7.917052 7.203973 6.574442 8.247787 12.018097 41 42 43 44 45 41 H 0.000000 42 H 6.398290 0.000000 43 H 10.519793 7.596822 0.000000 44 H 6.033552 4.172267 9.318862 0.000000 45 H 11.715367 9.146286 2.246183 10.058967 0.000000 46 H 8.611502 8.087412 4.807981 7.566979 4.298884 47 H 13.293035 11.049563 4.691127 11.246634 2.446172 48 H 10.673634 10.209531 6.345982 9.099538 4.954912 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2679165 0.0616185 0.0587129 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 3071.3957974936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000439 0.000150 -0.000200 Rot= 1.000000 -0.000007 -0.000012 -0.000009 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1646 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 1693. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82460969 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000043530 -0.000083700 -0.000016652 2 9 0.000006036 -0.000004167 -0.000006873 3 9 -0.000015943 0.000075585 0.000018680 4 8 0.000369035 0.000068500 0.000217330 5 7 0.000865936 0.000578433 0.000539214 6 7 0.000002832 -0.000029597 -0.000012687 7 7 0.000052730 0.000043801 0.000039217 8 7 -0.000061448 -0.000041363 -0.000037063 9 7 -0.016949524 -0.005377524 0.007488160 10 6 -0.000496504 -0.000214287 0.000346688 11 6 -0.000005985 0.000376802 -0.000406950 12 6 -0.000269134 -0.000176619 -0.000333397 13 6 0.000033695 -0.000026876 -0.000083245 14 6 0.000055976 -0.000154117 0.000126946 15 6 -0.000002839 -0.000117112 0.000090366 16 6 0.000002572 -0.000019166 0.000008613 17 6 -0.000008154 0.000061978 0.000020314 18 6 0.000007342 0.000064235 -0.000017723 19 6 -0.000020640 0.000095699 0.000026741 20 6 0.000042160 -0.000179149 -0.000042613 21 6 -0.000592976 -0.000405881 -0.000373263 22 6 -0.000066652 0.000249081 0.000082035 23 6 0.000007791 -0.000032224 -0.000009927 24 6 -0.000007678 -0.000321918 -0.000048660 25 6 -0.000031743 -0.000020332 -0.000013222 26 6 0.000106182 0.000038885 0.000000424 27 6 0.000025293 0.000279192 -0.000009354 28 6 -0.000020016 -0.000128313 0.000240207 29 6 -0.000228687 -0.000019443 -0.000150235 30 6 0.000515195 0.000127454 -0.000230867 31 6 0.016523610 0.005292395 -0.007288930 32 1 0.000139183 -0.000134534 0.000042570 33 1 0.000036472 -0.000082361 -0.000147142 34 1 0.000131330 0.000122453 0.000117443 35 1 -0.000026779 0.000010463 -0.000020733 36 1 0.000008854 0.000075273 -0.000061067 37 1 -0.000038227 -0.000007509 0.000012407 38 1 -0.000271744 -0.000059812 -0.000187374 39 1 -0.000026228 0.000089569 0.000016644 40 1 0.000007573 -0.000039656 -0.000011494 41 1 -0.000006353 0.000027383 0.000006721 42 1 0.000122078 0.000076861 0.000084771 43 1 0.000019547 -0.000085488 -0.000019050 44 1 0.000014628 0.000009600 0.000013180 45 1 0.000000510 0.000059053 0.000008915 46 1 0.000022311 -0.000073453 -0.000027044 47 1 -0.000014121 0.000022332 0.000000290 48 1 -0.000001029 -0.000010425 0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.016949524 RMS 0.002252798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019294934 RMS 0.001198453 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -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)= 0.00315832 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33062 0.00001 0.00000 0.00004 0.00004 3.33066 R2 3.25324 -0.00003 0.00000 -0.00007 -0.00007 3.25317 R3 2.57933 -0.00000 0.00000 -0.00001 -0.00001 2.57932 R4 2.56434 -0.00000 0.00000 -0.00001 -0.00001 2.56434 R5 2.68067 0.00003 0.00000 0.00007 0.00007 2.68074 R6 1.84208 -0.00000 0.00000 -0.00000 -0.00000 1.84207 R7 2.57199 0.00000 0.00000 0.00000 0.00000 2.57199 R8 2.75982 -0.00001 0.00000 -0.00002 -0.00002 2.75980 R9 2.54216 0.00000 0.00000 0.00000 0.00000 2.54216 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50146 0.00000 0.00000 0.00000 0.00000 2.50146 R13 2.50625 -0.00000 0.00000 -0.00001 -0.00001 2.50625 R14 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R15 2.20287 -0.01929 0.00000 -0.05000 -0.05000 2.15287 R16 2.97222 -0.00004 0.00000 -0.00009 -0.00009 2.97213 R17 2.93554 0.00000 0.00000 0.00000 0.00000 2.93555 R18 2.91862 -0.00002 0.00000 -0.00005 -0.00005 2.91857 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90867 R20 2.85790 0.00001 0.00000 0.00001 0.00001 2.85791 R21 2.06202 0.00001 0.00000 0.00002 0.00002 2.06203 R22 2.06054 -0.00000 0.00000 -0.00001 -0.00001 2.06053 R23 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.64401 -0.00000 0.00000 -0.00001 -0.00001 2.64400 R26 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R27 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R28 2.06350 -0.00000 0.00000 -0.00001 -0.00001 2.06349 R29 2.61754 -0.00000 0.00000 -0.00001 -0.00001 2.61753 R30 2.63245 0.00000 0.00000 0.00000 0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59429 0.00001 0.00000 0.00003 0.00003 2.59432 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65639 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00049 0.00049 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88725 0.00001 0.00000 0.00001 0.00001 1.88726 A3 2.10619 0.00002 0.00000 0.00005 0.00005 2.10624 A4 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27041 -0.00001 0.00000 -0.00002 -0.00002 2.27038 A6 1.96558 -0.00002 0.00000 -0.00004 -0.00004 1.96554 A7 1.79846 -0.00000 0.00000 -0.00001 -0.00001 1.79845 A8 1.79878 -0.00000 0.00000 -0.00000 -0.00000 1.79878 A9 1.87312 -0.00005 0.00000 -0.00013 -0.00013 1.87299 A10 1.90544 -0.00005 0.00000 -0.00012 -0.00012 1.90532 A11 1.92469 -0.00000 0.00000 -0.00000 -0.00000 1.92469 A12 1.92026 0.00004 0.00000 0.00009 0.00009 1.92036 A13 1.90696 0.00003 0.00000 0.00009 0.00009 1.90705 A14 1.93246 0.00003 0.00000 0.00007 0.00007 1.93253 A15 1.94913 0.00004 0.00000 0.00010 0.00010 1.94923 A16 1.98258 0.00002 0.00000 0.00006 0.00006 1.98264 A17 1.85228 0.00004 0.00000 0.00009 0.00009 1.85238 A18 1.92178 0.00001 0.00000 0.00003 0.00003 1.92181 A19 1.88863 -0.00004 0.00000 -0.00011 -0.00011 1.88852 A20 1.86381 -0.00008 0.00000 -0.00020 -0.00020 1.86362 A21 1.96182 -0.00000 0.00000 -0.00000 -0.00000 1.96182 A22 1.88676 0.00003 0.00000 0.00007 0.00007 1.88683 A23 1.87082 -0.00001 0.00000 -0.00003 -0.00003 1.87079 A24 1.89957 -0.00001 0.00000 -0.00002 -0.00002 1.89955 A25 1.94189 0.00002 0.00000 0.00004 0.00004 1.94193 A26 1.90140 -0.00002 0.00000 -0.00005 -0.00005 1.90135 A27 2.15229 -0.00002 0.00000 -0.00006 -0.00006 2.15222 A28 2.10843 0.00002 0.00000 0.00005 0.00005 2.10848 A29 2.02241 0.00001 0.00000 0.00001 0.00001 2.02243 A30 1.93396 0.00001 0.00000 0.00002 0.00002 1.93397 A31 1.93284 -0.00001 0.00000 -0.00003 -0.00003 1.93281 A32 1.91381 0.00001 0.00000 0.00001 0.00001 1.91382 A33 1.90020 -0.00004 0.00000 -0.00010 -0.00010 1.90010 A34 1.89448 0.00002 0.00000 0.00005 0.00005 1.89453 A35 1.88753 0.00002 0.00000 0.00005 0.00005 1.88758 A36 1.97696 0.00001 0.00000 0.00001 0.00001 1.97698 A37 2.10037 -0.00000 0.00000 -0.00001 -0.00001 2.10036 A38 2.20506 -0.00000 0.00000 -0.00000 0.00000 2.20506 A39 2.08549 -0.00001 0.00000 -0.00002 -0.00002 2.08547 A40 2.03219 0.00001 0.00000 0.00002 0.00002 2.03222 A41 2.16550 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13627 -0.00001 0.00000 -0.00001 -0.00001 2.13626 A43 2.06419 0.00001 0.00000 0.00003 0.00003 2.06421 A44 2.08268 -0.00000 0.00000 -0.00001 -0.00001 2.08267 A45 1.99612 0.00002 0.00000 0.00005 0.00005 1.99617 A46 2.08271 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20435 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04295 -0.00000 0.00000 -0.00001 -0.00001 2.04294 A49 2.11282 0.00000 0.00000 0.00001 0.00001 2.11283 A50 2.12742 -0.00000 0.00000 -0.00000 -0.00000 2.12742 A51 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A52 2.11868 -0.00000 0.00000 -0.00000 -0.00000 2.11868 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21021 -0.00000 0.00000 -0.00000 -0.00000 2.21021 A57 1.92701 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10143 0.00001 0.00000 0.00002 0.00002 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 A61 2.08216 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A62 2.13544 0.00000 0.00000 0.00001 0.00001 2.13544 A63 2.12172 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09407 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99606 0.00000 0.00000 0.00001 0.00001 1.99606 A67 2.12724 -0.00000 0.00000 -0.00001 -0.00001 2.12723 A68 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A69 2.11254 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06869 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11220 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09296 -0.00005 0.00000 -0.00013 -0.00013 2.09283 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09668 -0.00001 0.00000 -0.00004 -0.00004 2.09664 A83 2.09799 -0.00002 0.00000 -0.00005 -0.00005 2.09794 A84 3.14108 0.00001 0.00000 0.00003 0.00003 3.14112 A85 3.14011 0.00008 0.00000 0.00021 0.00021 3.14032 D1 0.00823 0.00006 0.00000 0.00017 0.00017 0.00839 D2 3.10972 0.00008 0.00000 0.00022 0.00022 3.10993 D3 -0.00346 -0.00008 0.00000 -0.00020 -0.00020 -0.00366 D4 3.13470 0.00004 0.00000 0.00011 0.00011 3.13481 D5 -2.77084 -0.00019 0.00000 -0.00049 -0.00049 -2.77133 D6 -0.69004 -0.00020 0.00000 -0.00052 -0.00052 -0.69056 D7 1.43679 -0.00020 0.00000 -0.00051 -0.00051 1.43628 D8 -3.10581 -0.00016 0.00000 -0.00042 -0.00042 -3.10623 D9 -0.00938 0.00004 0.00000 0.00010 0.00010 -0.00928 D10 -0.98162 -0.00007 0.00000 -0.00019 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0.00003 -0.00516 D29 3.13829 0.00001 0.00000 0.00002 0.00002 3.13831 D30 -0.92234 -0.00003 0.00000 -0.00008 -0.00008 -0.92242 D31 1.26391 0.00004 0.00000 0.00009 0.00009 1.26401 D32 -2.97678 -0.00002 0.00000 -0.00005 -0.00005 -2.97683 D33 -2.99360 0.00004 0.00000 0.00010 0.00010 -2.99350 D34 -0.80734 0.00010 0.00000 0.00027 0.00027 -0.80708 D35 1.23515 0.00005 0.00000 0.00012 0.00012 1.23527 D36 1.16459 -0.00004 0.00000 -0.00011 -0.00011 1.16448 D37 -2.93234 0.00002 0.00000 0.00006 0.00006 -2.93227 D38 -0.88985 -0.00003 0.00000 -0.00008 -0.00008 -0.88993 D39 1.13805 0.00001 0.00000 0.00003 0.00003 1.13808 D40 -0.95146 -0.00001 0.00000 -0.00004 -0.00004 -0.95150 D41 -3.04676 0.00000 0.00000 0.00001 0.00001 -3.04675 D42 -3.09383 -0.00006 0.00000 -0.00015 -0.00015 -3.09399 D43 1.09984 -0.00008 0.00000 -0.00022 -0.00022 1.09962 D44 -0.99546 -0.00007 0.00000 -0.00017 -0.00017 -0.99563 D45 -0.98409 0.00002 0.00000 0.00006 0.00006 -0.98402 D46 -3.07360 -0.00000 0.00000 -0.00000 -0.00000 -3.07360 D47 1.11428 0.00002 0.00000 0.00005 0.00005 1.11433 D48 -3.10072 -0.00001 0.00000 -0.00003 -0.00003 -3.10075 D49 0.05284 -0.00005 0.00000 -0.00013 -0.00013 0.05271 D50 1.12767 0.00003 0.00000 0.00008 0.00008 1.12775 D51 -2.00196 -0.00001 0.00000 -0.00002 -0.00002 -2.00198 D52 -0.98994 -0.00005 0.00000 -0.00014 -0.00014 -0.99009 D53 2.16361 -0.00009 0.00000 -0.00024 -0.00024 2.16338 D54 1.11840 0.00000 0.00000 0.00001 0.00001 1.11841 D55 -0.99220 0.00006 0.00000 0.00015 0.00015 -0.99205 D56 -3.07384 0.00004 0.00000 0.00009 0.00009 -3.07374 D57 -1.10116 -0.00007 0.00000 -0.00017 -0.00017 -1.10133 D58 3.07143 -0.00001 0.00000 -0.00003 -0.00003 3.07139 D59 0.98979 -0.00003 0.00000 -0.00009 -0.00009 0.98970 D60 -3.13232 0.00004 0.00000 0.00011 0.00011 -3.13220 D61 1.04027 0.00010 0.00000 0.00025 0.00025 1.04052 D62 -1.04137 0.00008 0.00000 0.00020 0.00020 -1.04117 D63 1.93181 -0.00006 0.00000 -0.00016 -0.00016 1.93165 D64 -1.25552 -0.00004 0.00000 -0.00010 -0.00010 -1.25562 D65 -2.15058 0.00002 0.00000 0.00005 0.00005 -2.15053 D66 0.94527 0.00004 0.00000 0.00011 0.00011 0.94538 D67 -0.10395 -0.00007 0.00000 -0.00018 -0.00018 -0.10413 D68 2.99191 -0.00005 0.00000 -0.00012 -0.00012 2.99178 D69 0.00723 -0.00003 0.00000 -0.00007 -0.00007 0.00717 D70 -3.13330 -0.00005 0.00000 -0.00013 -0.00013 -3.13343 D71 3.13741 0.00001 0.00000 0.00002 0.00002 3.13743 D72 -0.00313 -0.00001 0.00000 -0.00004 -0.00004 -0.00316 D73 3.13476 0.00001 0.00000 0.00002 0.00002 3.13478 D74 0.00290 -0.00002 0.00000 -0.00006 -0.00006 0.00284 D75 0.00428 -0.00003 0.00000 -0.00007 -0.00007 0.00421 D76 -3.12758 -0.00006 0.00000 -0.00015 -0.00015 -3.12772 D77 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 D78 0.00303 -0.00001 0.00000 -0.00003 -0.00003 0.00300 D79 0.00087 0.00003 0.00000 0.00007 0.00007 0.00094 D80 -3.13959 0.00001 0.00000 0.00003 0.00003 -3.13956 D81 -0.00319 0.00005 0.00000 0.00014 0.00014 -0.00305 D82 -3.13961 -0.00002 0.00000 -0.00006 -0.00006 -3.13967 D83 3.12857 0.00008 0.00000 0.00021 0.00021 3.12878 D84 -0.00785 0.00001 0.00000 0.00002 0.00002 -0.00784 D85 -0.00157 0.00008 0.00000 0.00020 0.00020 -0.00137 D86 -3.13934 -0.00006 0.00000 -0.00014 -0.00014 -3.13949 D87 3.14090 0.00009 0.00000 0.00023 0.00023 3.14112 D88 0.00312 -0.00004 0.00000 -0.00012 -0.00012 0.00300 D89 -3.10067 -0.00004 0.00000 -0.00011 -0.00011 -3.10079 D90 0.03867 0.00002 0.00000 0.00005 0.00005 0.03872 D91 0.04001 -0.00005 0.00000 -0.00014 -0.00014 0.03987 D92 -3.10383 0.00001 0.00000 0.00002 0.00002 -3.10381 D93 3.14036 0.00004 0.00000 0.00011 0.00011 3.14047 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00237 0.00006 0.00000 0.00014 0.00014 -0.00222 D96 3.14088 0.00002 0.00000 0.00004 0.00004 3.14092 D97 -3.13922 -0.00008 0.00000 -0.00021 -0.00021 -3.13943 D98 0.00070 -0.00004 0.00000 -0.00010 -0.00010 0.00060 D99 -0.00274 -0.00000 0.00000 -0.00001 -0.00001 -0.00275 D100 3.13718 0.00004 0.00000 0.00009 0.00009 3.13727 D101 -3.14140 0.00002 0.00000 0.00006 0.00006 -3.14133 D102 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D103 0.00241 -0.00004 0.00000 -0.00009 -0.00009 0.00232 D104 -3.13537 -0.00006 0.00000 -0.00015 -0.00015 -3.13553 D105 3.14152 -0.00002 0.00000 -0.00004 -0.00004 3.14148 D106 0.00248 -0.00007 0.00000 -0.00019 -0.00019 0.00229 D107 -0.00225 0.00004 0.00000 0.00012 0.00012 -0.00213 D108 -3.14129 -0.00001 0.00000 -0.00004 -0.00004 -3.14133 D109 -0.00121 0.00001 0.00000 0.00003 0.00003 -0.00118 D110 -3.14045 -0.00001 0.00000 -0.00003 -0.00003 -3.14047 D111 3.13664 0.00003 0.00000 0.00009 0.00009 3.13673 D112 -0.00260 0.00001 0.00000 0.00003 0.00003 -0.00256 D113 0.00089 -0.00003 0.00000 -0.00008 -0.00008 0.00081 D114 -3.14009 -0.00003 0.00000 -0.00008 -0.00008 -3.14017 D115 3.13991 0.00003 0.00000 0.00008 0.00008 3.13999 D116 -0.00107 0.00003 0.00000 0.00008 0.00008 -0.00099 D117 -0.00021 0.00001 0.00000 0.00001 0.00001 -0.00019 D118 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D119 3.13904 0.00003 0.00000 0.00007 0.00007 3.13911 D120 -0.00265 0.00002 0.00000 0.00004 0.00004 -0.00261 D121 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D122 -3.14113 0.00001 0.00000 0.00004 0.00004 -3.14110 D123 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D124 -0.00015 0.00001 0.00000 0.00004 0.00004 -0.00012 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044412 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-7.339637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748981 -1.720268 2.548884 2 9 0 -3.589605 -1.144729 1.744091 3 9 0 -7.058824 -1.217602 -1.414003 4 8 0 -0.923054 0.299158 -1.308265 5 7 0 -2.148326 2.078163 0.709084 6 7 0 1.556744 -1.009264 0.216812 7 7 0 -1.849902 2.793737 -0.409544 8 7 0 -3.393512 3.879845 0.822432 9 7 0 8.692661 0.914861 -1.610978 10 6 0 -1.592010 -0.203449 -0.162722 11 6 0 -0.892194 -1.555399 0.232425 12 6 0 -1.459931 0.822560 0.996152 13 6 0 -3.077698 -0.474239 -0.486309 14 6 0 -0.815315 -2.525684 -0.959958 15 6 0 0.479392 -1.371415 0.842410 16 6 0 -3.997693 -0.928851 0.459620 17 6 0 -3.575645 -0.283445 -1.779854 18 6 0 2.664444 -0.969565 1.044232 19 6 0 -5.330772 -1.185593 0.184686 20 6 0 -4.907201 -0.525002 -2.110231 21 6 0 -3.066249 2.747205 1.429857 22 6 0 2.412369 -1.325953 2.345839 23 6 0 -5.757936 -0.973077 -1.115146 24 6 0 3.968140 -0.566913 0.486578 25 6 0 -2.626386 3.859983 -0.298119 26 6 0 5.133372 -0.556826 1.272960 27 6 0 4.066915 -0.183614 -0.861298 28 6 0 6.353190 -0.176080 0.737690 29 6 0 5.282707 0.199320 -1.408343 30 6 0 6.437274 0.206215 -0.611361 31 6 0 7.691594 0.599758 -1.167732 32 1 0 -1.520425 -2.008737 1.000857 33 1 0 -0.403584 1.043240 1.152281 34 1 0 -1.878857 0.430273 1.919902 35 1 0 -0.187963 -2.117407 -1.751215 36 1 0 -1.810130 -2.721320 -1.363828 37 1 0 -0.387917 -3.475923 -0.633246 38 1 0 -1.096973 1.256597 -1.365418 39 1 0 -2.892876 0.055633 -2.546584 40 1 0 -6.002511 -1.535490 0.957020 41 1 0 -5.274662 -0.373571 -3.116863 42 1 0 -3.460859 2.380693 2.364769 43 1 0 3.091092 -1.376512 3.181931 44 1 0 -2.634744 4.639575 -1.044449 45 1 0 5.094998 -0.851568 2.313923 46 1 0 3.177125 -0.187243 -1.475875 47 1 0 7.241668 -0.174709 1.356439 48 1 0 5.342686 0.493447 -2.448754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449974 0.000000 3 F 8.770347 4.691945 0.000000 4 O 4.663838 4.302579 6.321346 0.000000 5 N 5.119310 3.679071 6.283515 2.955647 0.000000 6 N 2.568379 5.369902 8.771031 3.191743 4.847895 7 N 5.990220 4.814169 6.650762 2.808855 1.361041 8 N 7.176500 5.112167 6.664842 4.844001 2.193033 9 N 9.346144 12.897770 15.896398 9.640161 11.147330 10 C 3.890217 2.917590 5.699146 1.418586 2.505053 11 C 2.843699 3.119265 6.391570 2.411236 3.873996 12 C 3.708941 2.994187 6.427963 2.423329 1.460423 13 C 5.040681 2.384595 4.154825 2.432333 2.967736 14 C 3.925263 4.112859 6.395205 2.848273 5.075237 15 C 1.762507 4.173866 7.870182 3.063181 4.338464 16 C 5.246169 1.364919 3.600606 3.753243 3.539001 17 C 6.285287 3.627699 3.624780 2.756458 3.716080 18 C 2.548829 6.295523 10.032267 4.473706 5.706464 19 C 6.545129 2.337750 2.354357 4.884809 4.588579 20 C 7.424851 4.120184 2.365145 4.146783 4.726140 21 C 5.980512 3.939518 6.304593 4.252473 1.345255 22 C 1.721502 6.034786 10.190763 5.207544 5.921733 23 C 7.504891 3.592542 1.356989 5.003194 5.066277 24 C 3.993284 7.683406 11.208459 5.281602 6.667616 25 C 7.116020 5.490498 6.831806 4.074458 2.101876 26 C 4.712161 8.755451 12.502241 6.638955 7.764294 27 C 4.999933 8.144574 11.187345 5.033154 6.797864 28 C 6.088686 10.040434 13.623387 7.573342 8.795352 29 C 6.316576 9.511164 12.422604 6.207371 7.951969 30 C 6.786395 10.388047 13.594711 7.393832 8.885961 31 C 8.209484 11.780807 14.863993 8.621037 10.125816 32 H 2.762211 2.362290 6.093546 3.318926 4.145135 33 H 3.303920 3.910011 7.482610 2.622555 2.076443 34 H 3.453401 2.331995 6.376714 3.369245 2.062580 35 H 4.418873 4.973373 6.937730 2.564440 5.243940 36 H 4.781263 3.912970 5.460081 3.148536 5.238929 37 H 3.807994 4.619200 7.085944 3.872113 5.979027 38 H 5.252717 4.652809 6.455051 0.974784 2.466551 39 H 6.510050 4.509567 4.500999 2.339431 3.904403 40 H 6.939079 2.567934 2.615072 5.856477 5.289111 41 H 8.378459 5.202209 2.606791 4.760260 5.515691 42 H 5.880011 3.581957 6.338154 4.925892 2.134375 43 H 2.450387 6.837604 11.143099 6.251648 6.745462 44 H 8.050419 6.491988 7.349529 4.673190 3.142024 45 H 4.438209 8.708213 12.717971 7.117680 7.976501 46 H 4.944162 7.554708 10.287863 4.132330 6.185996 47 H 6.779798 10.881530 14.603666 8.601621 9.678145 48 H 7.139961 10.002470 12.561682 6.371653 8.282423 6 7 8 9 10 6 N 0.000000 7 N 5.143965 0.000000 8 N 6.983924 2.253914 0.000000 9 N 7.613434 10.775864 12.680228 0.000000 10 C 3.272314 3.018369 4.570474 10.446173 0.000000 11 C 2.509144 4.499367 6.012202 10.068255 1.572784 12 C 3.614316 2.452263 3.621589 10.482402 1.553425 13 C 4.717911 3.491853 4.557476 11.905286 1.544443 14 C 3.051390 5.446977 7.131256 10.132264 2.575192 15 C 1.297388 4.933710 6.524992 8.871525 2.581694 16 C 5.560323 4.384759 4.860065 12.989678 2.588596 17 C 5.554719 3.784837 4.913049 12.327846 2.560532 18 C 1.383184 6.054356 7.763041 6.851321 4.490108 19 C 6.889848 5.320210 5.460619 14.293110 3.881190 20 C 6.887105 4.822182 5.504038 13.684981 3.858325 21 C 6.079030 2.205688 1.326250 12.283164 3.662793 22 C 2.316278 6.536891 7.945399 7.753690 4.856743 23 C 7.435049 5.473526 5.735465 14.581834 4.342162 24 C 2.466430 6.778393 8.606996 5.377405 5.609721 25 C 6.439977 1.323716 1.358128 11.769374 4.195206 26 C 3.756650 7.926109 9.622618 4.811601 6.885987 27 C 2.853940 6.639083 8.660520 4.813127 5.701915 28 C 4.896060 8.799243 10.557268 3.489916 7.996105 29 C 4.240826 7.655241 9.685009 3.490107 6.998252 30 C 5.097336 8.684083 10.592246 2.566745 8.052237 31 C 6.491710 9.819803 11.730273 1.139251 9.372326 32 H 3.329061 5.016127 6.181883 10.939663 2.148977 33 H 2.988438 2.755970 4.134586 9.507562 2.166985 34 H 4.095868 3.318602 3.924050 11.156116 2.195725 35 H 2.853965 5.355507 7.270917 9.385084 2.856203 36 H 4.094557 5.597150 7.131775 11.117172 2.798197 37 H 3.254030 6.441745 8.078361 10.133698 3.518568 38 H 3.831422 1.960458 4.116091 9.798675 1.955320 39 H 5.345043 3.626561 5.121084 11.654969 2.728035 40 H 7.613617 6.152549 6.012557 15.117768 4.741378 41 H 7.627949 5.393551 6.094942 14.107227 4.724174 42 H 6.425097 3.234594 2.151929 12.871024 4.069225 43 H 3.358724 7.396154 8.674481 7.720100 5.873179 44 H 7.146240 2.103854 2.153640 11.937528 5.031861 45 H 4.116064 8.302840 9.831867 5.609661 7.160300 46 H 2.483252 5.940901 8.062053 5.626190 4.946644 47 H 5.857781 9.725586 11.394368 3.478233 8.963400 48 H 4.867929 7.821958 9.924188 3.478763 7.334959 11 12 13 14 15 11 C 0.000000 12 C 2.561307 0.000000 13 C 2.542029 2.548833 0.000000 14 C 1.539201 3.930984 3.090493 0.000000 15 C 1.512343 2.932258 3.901706 2.501426 0.000000 16 C 3.176210 3.129784 1.395653 3.833094 4.515162 17 C 3.587206 3.661380 1.399147 3.649560 4.950079 18 C 3.694848 4.497165 5.963228 4.306623 2.230844 19 C 4.454213 4.435602 2.456136 4.847206 5.850225 20 C 4.761306 4.832101 2.446790 4.697807 6.200797 21 C 4.967168 2.544134 3.748270 6.211383 5.466233 22 C 3.929288 4.629522 6.235970 4.773425 2.449238 23 C 5.082371 5.114170 2.797847 5.183066 6.549424 24 C 4.966341 5.626211 7.113292 5.367559 3.597944 25 C 5.710977 3.501670 4.361718 6.670439 6.189846 26 C 6.195749 6.741733 8.397828 6.652007 4.744308 27 C 5.260302 5.916800 7.160347 5.415828 4.145336 28 C 7.392794 7.880923 9.514658 7.732406 5.995106 29 C 6.625749 7.185624 8.438021 6.694219 5.532173 30 C 7.585272 8.082687 9.540092 7.757889 6.332356 31 C 8.960276 9.406510 10.844144 9.065266 7.742225 32 H 1.091182 2.831947 2.644134 2.146907 2.104888 33 H 2.799607 1.090388 3.484050 4.167529 2.589638 34 H 2.786391 1.087522 2.836409 4.261736 3.157278 35 H 2.178674 4.220110 3.556762 1.089196 2.780065 36 H 2.179450 4.272146 2.725095 1.091349 3.454221 37 H 2.166124 4.720287 4.033190 1.091954 2.712700 38 H 3.240734 2.428402 2.773427 3.814365 3.777020 39 H 3.784315 3.897754 2.135335 3.673805 4.989383 40 H 5.161470 5.118297 3.429866 5.618033 6.484992 41 H 5.640964 5.735834 3.428790 5.400890 7.055542 42 H 5.161177 2.881771 4.052912 6.490396 5.649909 43 H 4.959653 5.506847 7.233537 5.808257 3.506331 44 H 6.560838 4.484846 5.163219 7.393133 7.027809 45 H 6.377654 6.892482 8.647348 6.960801 4.872310 46 H 4.620551 5.350972 6.339118 4.655540 3.748930 47 H 8.326429 8.765967 10.486885 8.706765 6.886560 48 H 7.089444 7.632253 8.700027 7.018022 6.161258 16 17 18 19 20 16 C 0.000000 17 C 2.368527 0.000000 18 C 6.687862 6.883671 0.000000 19 C 1.385137 2.784557 8.044188 0.000000 20 C 2.755800 1.393032 8.214504 2.425374 0.000000 21 C 3.914376 4.443712 6.841340 4.705892 5.160297 22 C 6.693610 7.346052 1.372857 8.040306 8.606636 23 C 2.362266 2.383237 8.694792 1.384629 1.383732 24 C 7.974097 7.881990 1.474019 9.324359 9.247532 25 C 5.038610 4.501626 7.288301 5.744967 5.264405 26 C 9.174763 9.232626 2.513618 10.539354 10.595286 27 C 8.205980 7.698210 2.493128 9.508657 9.067035 28 C 10.381944 10.243599 3.785556 11.740524 11.620189 29 C 9.533514 8.879273 3.773158 10.821352 10.239703 30 C 10.551015 10.092755 4.284588 11.876773 11.466403 31 C 11.900603 11.318366 5.712075 13.213573 12.683967 32 H 2.756074 3.864312 4.312179 3.982768 4.832244 33 H 4.157710 4.518792 3.670947 5.493735 5.778056 34 H 2.910174 4.132394 4.834038 4.187806 5.130827 35 H 4.562291 3.852353 4.155513 5.573551 4.993581 36 H 3.365017 3.038644 5.374868 4.141409 3.869467 37 H 4.551089 4.654915 4.290999 5.508760 5.595833 38 H 4.064619 2.947423 4.991039 5.127589 4.271613 39 H 3.350686 1.081214 6.695431 3.865723 2.141272 40 H 2.152838 3.866235 8.685849 1.081740 3.410105 41 H 3.837997 2.163879 8.983280 3.400406 1.082252 42 H 3.856276 4.928358 7.105447 4.579054 5.528163 43 H 7.606724 8.382094 2.217520 8.941349 9.628330 44 H 5.926823 5.065792 7.994150 6.535436 5.742195 45 H 9.280164 9.605302 2.744746 10.646215 10.941835 46 H 7.468209 6.760293 2.688086 8.725737 8.116207 47 H 11.300277 11.263322 4.656206 12.667326 12.638652 48 H 9.885558 8.977061 4.638355 11.121011 10.305921 21 22 23 24 25 21 C 0.000000 22 C 6.888026 0.000000 23 C 5.250021 8.880136 0.000000 24 C 7.832993 2.540358 9.865447 0.000000 25 C 2.101822 7.698929 5.816580 7.981286 0.000000 26 C 8.841664 3.024315 11.157818 1.405797 9.065889 27 C 8.044943 3.785259 9.859786 1.404792 7.840161 28 C 9.886887 4.408903 12.277930 2.429871 9.899267 29 C 9.178898 4.965801 11.106587 2.430211 8.785602 30 C 10.046898 5.224216 12.262450 2.810662 9.777427 31 C 11.273428 6.627500 13.541286 4.238156 10.855690 32 H 5.019223 4.212131 4.848356 5.698043 6.111658 33 H 3.173379 3.868753 6.154335 4.706136 3.870213 34 H 2.649193 4.656219 5.121344 6.102145 4.152269 35 H 6.486001 4.916704 5.721771 4.968394 6.617144 36 H 6.267957 5.791215 4.324739 6.438468 6.716812 37 H 7.082174 4.619407 5.944204 5.356452 7.677147 38 H 3.730083 5.723502 5.172876 5.693018 3.202476 39 H 4.804862 7.347803 3.363900 7.527362 4.427154 40 H 5.214086 8.531291 2.161018 10.028626 6.487274 41 H 5.940454 9.478322 2.144722 9.922276 5.734253 42 H 1.078939 6.945099 5.351088 8.210116 3.158420 43 H 7.614963 1.078087 9.845452 2.947812 8.498305 44 H 3.144750 8.517919 6.423487 8.546909 1.079278 45 H 8.963185 2.724437 11.382418 2.165647 9.414948 46 H 7.485585 4.060420 8.976802 2.149668 7.172719 47 H 10.714296 5.062253 13.256539 3.409761 10.788642 48 H 9.530647 5.906361 11.276214 3.410266 8.914309 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385438 2.789959 0.000000 29 C 2.789883 1.387101 2.427409 0.000000 30 C 2.415173 2.415169 1.404691 1.402945 0.000000 31 C 3.720103 3.721004 2.454359 2.453769 1.427495 32 H 6.815798 6.165798 8.088369 7.547342 8.416070 33 H 5.764777 5.054208 6.878417 6.293083 7.113957 34 H 7.110854 6.592733 8.338578 7.900541 8.695719 35 H 6.316459 4.757678 7.262925 5.950884 7.112824 36 H 7.736272 6.421226 8.805363 7.670753 8.783869 37 H 6.529884 5.544081 7.629610 6.801777 7.755118 38 H 7.004766 5.384615 7.872773 6.466838 7.644396 39 H 8.909808 7.164923 9.814779 8.255689 9.529925 40 H 11.183268 10.321200 12.432194 11.660216 12.658658 41 H 11.297402 9.611905 12.251674 10.710055 11.990961 42 H 9.147779 8.581990 10.271321 9.769581 10.562137 43 H 2.913239 4.327000 4.249310 5.325133 5.300097 44 H 9.628946 8.258870 10.351305 9.084840 10.106620 45 H 1.082566 3.403695 2.126933 3.872320 3.387905 46 H 3.394052 1.081408 3.871354 2.141837 3.395698 47 H 2.144270 3.872660 1.082703 3.409024 2.159719 48 H 3.872731 2.146165 3.409224 1.082850 2.157925 31 32 33 34 35 31 C 0.000000 32 H 9.816737 0.000000 33 H 8.432736 3.253433 0.000000 34 H 10.057621 2.630948 1.772400 0.000000 35 H 8.355289 3.059602 4.297263 4.777750 0.000000 36 H 10.067312 2.486652 4.741423 4.551939 1.773754 37 H 9.065062 2.470932 4.859135 4.898963 1.770707 38 H 8.815295 4.054747 2.620137 3.476705 3.515543 39 H 10.687764 4.327768 4.566568 4.595442 3.559672 40 H 14.021496 4.507213 6.167330 4.668607 6.440662 41 H 13.148014 5.807209 6.630260 6.127533 5.548014 42 H 11.833321 4.989251 3.550470 2.550446 6.919976 43 H 6.632483 5.140320 4.710355 5.436689 5.969678 44 H 11.089120 7.044504 4.768367 5.203554 7.221016 45 H 4.579365 6.843026 5.930776 7.101620 6.785084 46 H 4.592902 5.614180 4.608988 6.121730 3.889109 47 H 2.678371 8.959039 7.744350 9.157918 8.284384 48 H 2.677627 8.078554 6.803627 8.440369 6.155583 36 37 38 39 40 36 H 0.000000 37 H 1.768012 0.000000 38 H 4.041339 4.841031 0.000000 39 H 3.206668 4.733664 2.462262 0.000000 40 H 4.936455 6.149625 6.103586 4.947398 0.000000 41 H 4.537405 6.298668 4.814363 2.486431 4.298412 42 H 6.531300 7.261612 4.556955 5.463506 4.876294 43 H 6.818681 5.573743 6.719489 8.406831 9.363179 44 H 7.413823 8.430815 3.729920 4.830690 7.312945 45 H 8.043793 6.755398 7.504826 9.394342 11.201055 46 H 5.595249 4.922902 4.512737 6.168494 9.591792 47 H 9.788776 8.547949 8.887636 10.862579 13.319892 48 H 7.916727 7.203595 6.574589 8.247771 12.017877 41 42 43 44 45 41 H 0.000000 42 H 6.397198 0.000000 43 H 10.519817 7.596868 0.000000 44 H 6.032885 4.172264 9.318842 0.000000 45 H 11.715449 9.146189 2.246028 10.058839 0.000000 46 H 8.611635 8.087501 4.808006 7.567175 4.299085 47 H 13.293175 11.049475 4.690846 11.246560 2.446039 48 H 10.673620 10.209510 6.345947 9.099552 4.955150 46 47 48 46 H 0.000000 47 H 4.954056 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2680658 0.0616669 0.0587573 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 3072.2999977864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000402 -0.000173 0.000233 Rot= 1.000000 0.000002 0.000010 0.000013 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3056 2020. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1676. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82406266 A.U. after 12 cycles NFock= 12 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 -0.000047720 -0.000080724 -0.000033424 2 9 0.000003524 -0.000004732 -0.000005767 3 9 -0.000019036 0.000069080 0.000016255 4 8 0.000351732 0.000072205 0.000205529 5 7 0.000850590 0.000573956 0.000533454 6 7 0.000017920 -0.000030398 0.000011965 7 7 0.000053595 0.000045860 0.000043890 8 7 -0.000058657 -0.000034217 -0.000036693 9 7 0.037806547 0.011863402 -0.016754821 10 6 -0.000464136 -0.000203384 0.000312921 11 6 0.000001084 0.000335226 -0.000359875 12 6 -0.000271318 -0.000189755 -0.000315075 13 6 0.000031091 -0.000023471 -0.000071805 14 6 0.000043091 -0.000129205 0.000111377 15 6 -0.000057710 -0.000136982 0.000134454 16 6 0.000004827 -0.000017767 0.000006670 17 6 -0.000008622 0.000059427 0.000021206 18 6 -0.000044813 0.000030785 0.000081459 19 6 -0.000020746 0.000089622 0.000024450 20 6 0.000037949 -0.000168033 -0.000040153 21 6 -0.000582098 -0.000404105 -0.000371549 22 6 -0.000029194 0.000252122 0.000008744 23 6 0.000009799 -0.000027176 -0.000008372 24 6 0.000204493 -0.000233305 -0.000145730 25 6 -0.000036670 -0.000021020 -0.000015162 26 6 -0.000247168 -0.000034739 0.000009736 27 6 -0.000204148 0.000153887 0.000227912 28 6 0.000074658 0.000117936 -0.000585875 29 6 0.000519873 0.000000284 0.000316464 30 6 -0.001131874 -0.000378771 0.000482802 31 6 -0.036879056 -0.011530846 0.016353106 32 1 0.000123317 -0.000123457 0.000035320 33 1 0.000034820 -0.000078869 -0.000151231 34 1 0.000131047 0.000118908 0.000114266 35 1 -0.000020402 0.000007041 -0.000017158 36 1 0.000006360 0.000067026 -0.000060557 37 1 -0.000037443 -0.000007921 0.000012724 38 1 -0.000261973 -0.000061469 -0.000181076 39 1 -0.000024027 0.000083365 0.000015567 40 1 0.000007240 -0.000038126 -0.000010831 41 1 -0.000006331 0.000025450 0.000006060 42 1 0.000120056 0.000075177 0.000082999 43 1 0.000017580 -0.000081651 -0.000026039 44 1 0.000013653 0.000009388 0.000012739 45 1 -0.000034003 0.000044160 0.000026001 46 1 -0.000002969 -0.000078618 -0.000007811 47 1 0.000018372 0.000023113 0.000016437 48 1 0.000006901 0.000001321 -0.000025505 ------------------------------------------------------------------- Cartesian Forces: Max 0.037806547 RMS 0.005012068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020390 RMS 0.002669786 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 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)= 0.00316103 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33066 -0.00004 0.00000 -0.00004 -0.00004 3.33061 R2 3.25317 0.00006 0.00000 0.00007 0.00007 3.25324 R3 2.57932 -0.00000 0.00000 -0.00000 -0.00000 2.57932 R4 2.56434 0.00000 0.00000 0.00000 0.00000 2.56434 R5 2.68074 0.00003 0.00000 0.00003 0.00003 2.68077 R6 1.84207 -0.00000 0.00000 -0.00000 -0.00000 1.84207 R7 2.57199 0.00000 0.00000 0.00000 0.00000 2.57200 R8 2.75980 -0.00000 0.00000 -0.00000 -0.00000 2.75980 R9 2.54216 -0.00000 0.00000 -0.00000 -0.00000 2.54216 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50146 0.00000 0.00000 0.00000 0.00000 2.50146 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97213 -0.00003 0.00000 -0.00004 -0.00004 2.97210 R17 2.93555 -0.00000 0.00000 -0.00000 -0.00000 2.93555 R18 2.91857 -0.00001 0.00000 -0.00002 -0.00002 2.91856 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90867 R20 2.85791 0.00001 0.00000 0.00002 0.00002 2.85793 R21 2.06203 0.00001 0.00000 0.00001 0.00001 2.06204 R22 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R23 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R26 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R27 2.06235 0.00000 0.00000 0.00001 0.00001 2.06236 R28 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.63245 0.00000 0.00000 0.00000 0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59432 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88726 0.00001 0.00000 0.00001 0.00001 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0.00001 0.00001 -2.15052 D66 0.94538 0.00003 0.00000 0.00004 0.00004 0.94542 D67 -0.10413 -0.00007 0.00000 -0.00008 -0.00008 -0.10421 D68 2.99178 -0.00004 0.00000 -0.00005 -0.00005 2.99173 D69 0.00717 -0.00002 0.00000 -0.00003 -0.00003 0.00714 D70 -3.13343 -0.00005 0.00000 -0.00005 -0.00005 -3.13348 D71 3.13743 0.00001 0.00000 0.00001 0.00001 3.13744 D72 -0.00316 -0.00001 0.00000 -0.00001 -0.00001 -0.00318 D73 3.13478 0.00001 0.00000 0.00001 0.00001 3.13479 D74 0.00284 -0.00002 0.00000 -0.00002 -0.00002 0.00282 D75 0.00421 -0.00003 0.00000 -0.00003 -0.00003 0.00418 D76 -3.12772 -0.00005 0.00000 -0.00006 -0.00006 -3.12779 D77 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D78 0.00300 -0.00001 0.00000 -0.00001 -0.00001 0.00299 D79 0.00094 0.00002 0.00000 0.00003 0.00003 0.00097 D80 -3.13956 0.00001 0.00000 0.00001 0.00001 -3.13955 D81 -0.00305 0.00005 0.00000 0.00006 0.00006 -0.00299 D82 -3.13967 -0.00002 0.00000 -0.00002 -0.00002 -3.13970 D83 3.12878 0.00008 0.00000 0.00009 0.00009 3.12887 D84 -0.00784 0.00001 0.00000 0.00001 0.00001 -0.00783 D85 -0.00137 0.00007 0.00000 0.00008 0.00008 -0.00129 D86 -3.13949 -0.00005 0.00000 -0.00006 -0.00006 -3.13955 D87 3.14112 0.00008 0.00000 0.00009 0.00009 3.14122 D88 0.00300 -0.00004 0.00000 -0.00005 -0.00005 0.00296 D89 -3.10079 -0.00004 0.00000 -0.00005 -0.00005 -3.10083 D90 0.03872 0.00002 0.00000 0.00002 0.00002 0.03874 D91 0.03987 -0.00005 0.00000 -0.00006 -0.00006 0.03981 D92 -3.10381 0.00001 0.00000 0.00001 0.00001 -3.10381 D93 3.14047 0.00004 0.00000 0.00004 0.00004 3.14051 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00222 0.00005 0.00000 0.00006 0.00006 -0.00216 D96 3.14092 0.00002 0.00000 0.00002 0.00002 3.14094 D97 -3.13943 -0.00007 0.00000 -0.00009 -0.00009 -3.13951 D98 0.00060 -0.00004 0.00000 -0.00004 -0.00004 0.00055 D99 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00276 D100 3.13727 0.00003 0.00000 0.00004 0.00004 3.13731 D101 -3.14133 0.00002 0.00000 0.00003 0.00003 -3.14131 D102 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D103 0.00232 -0.00003 0.00000 -0.00004 -0.00004 0.00228 D104 -3.13553 -0.00006 0.00000 -0.00007 -0.00007 -3.13559 D105 3.14148 -0.00001 0.00000 -0.00002 -0.00002 3.14147 D106 0.00229 -0.00007 0.00000 -0.00008 -0.00008 0.00221 D107 -0.00213 0.00004 0.00000 0.00005 0.00005 -0.00208 D108 -3.14133 -0.00001 0.00000 -0.00002 -0.00002 -3.14134 D109 -0.00118 0.00001 0.00000 0.00001 0.00001 -0.00116 D110 -3.14047 -0.00001 0.00000 -0.00001 -0.00001 -3.14049 D111 3.13673 0.00003 0.00000 0.00004 0.00004 3.13677 D112 -0.00256 0.00001 0.00000 0.00001 0.00001 -0.00255 D113 0.00081 -0.00003 0.00000 -0.00003 -0.00003 0.00078 D114 -3.14017 -0.00003 0.00000 -0.00003 -0.00003 -3.14020 D115 3.13999 0.00003 0.00000 0.00003 0.00003 3.14002 D116 -0.00099 0.00003 0.00000 0.00003 0.00003 -0.00096 D117 -0.00019 0.00001 0.00000 0.00001 0.00001 -0.00019 D118 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D119 3.13911 0.00003 0.00000 0.00003 0.00003 3.13914 D120 -0.00261 0.00002 0.00000 0.00002 0.00002 -0.00259 D121 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D122 -3.14110 0.00001 0.00000 0.00001 0.00001 -3.14108 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D124 -0.00012 0.00001 0.00000 0.00001 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044900 0.001800 NO RMS Displacement 0.003161 0.001200 NO Predicted change in Energy=-2.178530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748168 -1.720520 2.549109 2 9 0 -3.590269 -1.144801 1.744120 3 9 0 -7.059453 -1.217185 -1.414028 4 8 0 -0.923533 0.299004 -1.308091 5 7 0 -2.148748 2.078099 0.709166 6 7 0 1.556191 -1.009535 0.217133 7 7 0 -1.850203 2.793696 -0.409416 8 7 0 -3.394174 3.879634 0.822261 9 7 0 8.716421 0.921705 -1.620658 10 6 0 -1.592586 -0.203580 -0.162573 11 6 0 -0.892822 -1.555543 0.232542 12 6 0 -1.460453 0.822451 0.996275 13 6 0 -3.078266 -0.474266 -0.486241 14 6 0 -0.815948 -2.525842 -0.959829 15 6 0 0.478738 -1.371650 0.842637 16 6 0 -3.998318 -0.928844 0.459653 17 6 0 -3.576170 -0.283371 -1.779786 18 6 0 2.663847 -0.969841 1.044634 19 6 0 -5.331417 -1.185445 0.184686 20 6 0 -4.907734 -0.524834 -2.110205 21 6 0 -3.066907 2.747025 1.429744 22 6 0 2.411602 -1.326161 2.346213 23 6 0 -5.758533 -0.972849 -1.115150 24 6 0 3.967690 -0.567270 0.487055 25 6 0 -2.626821 3.859863 -0.298135 26 6 0 5.132795 -0.557131 1.273448 27 6 0 4.066721 -0.184033 -0.860720 28 6 0 6.352764 -0.176398 0.738141 29 6 0 5.282770 0.198840 -1.407599 30 6 0 6.437068 0.205757 -0.610677 31 6 0 7.692037 0.599411 -1.167180 32 1 0 -1.521055 -2.008916 1.000958 33 1 0 -0.404090 1.043026 1.152428 34 1 0 -1.879428 0.430236 1.920036 35 1 0 -0.188567 -2.117598 -1.751081 36 1 0 -1.810761 -2.721404 -1.363749 37 1 0 -0.388620 -3.476102 -0.633095 38 1 0 -1.097552 1.256415 -1.365361 39 1 0 -2.893376 0.055739 -2.546480 40 1 0 -6.003206 -1.535310 0.956991 41 1 0 -5.275169 -0.373304 -3.116833 42 1 0 -3.461641 2.380479 2.364590 43 1 0 3.090249 -1.376766 3.182360 44 1 0 -2.635109 4.639461 -1.044459 45 1 0 5.094332 -0.851769 2.314446 46 1 0 3.177036 -0.187677 -1.475457 47 1 0 7.241191 -0.174989 1.356989 48 1 0 5.342911 0.492907 -2.448033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449886 0.000000 3 F 8.770333 4.691949 0.000000 4 O 4.663802 4.302563 6.321359 0.000000 5 N 5.119279 3.679157 6.283461 2.955614 0.000000 6 N 2.568368 5.369920 8.771154 3.191804 4.847902 7 N 5.990204 4.814281 6.650767 2.808883 1.361042 8 N 7.176540 5.112067 6.664295 4.843901 2.193036 9 N 9.373440 12.924658 15.921550 9.665100 11.172163 10 C 3.890174 2.917553 5.699138 1.418602 2.505055 11 C 2.843685 3.119263 6.391638 2.411190 3.874000 12 C 3.708908 2.994239 6.427946 2.423300 1.460422 13 C 5.040644 2.384591 4.154825 2.432336 2.967754 14 C 3.925257 4.112842 6.395329 2.848265 5.075251 15 C 1.762484 4.173841 7.870243 3.063181 4.338464 16 C 5.246113 1.364917 3.600607 3.753243 3.539049 17 C 6.285271 3.627696 3.624783 2.756473 3.716041 18 C 2.548880 6.295542 10.032386 4.473765 5.706448 19 C 6.545086 2.337752 2.354358 4.884815 4.588592 20 C 7.424829 4.120182 2.365145 4.146801 4.726110 21 C 5.980530 3.939423 6.304160 4.252364 1.345255 22 C 1.721540 6.034721 10.190789 5.207516 5.921630 23 C 7.504862 3.592543 1.356990 5.003206 5.066257 24 C 3.993416 7.683521 11.208675 5.281764 6.667692 25 C 7.116039 5.490510 6.831535 4.074422 2.101878 26 C 4.712297 8.755497 12.502365 6.639007 7.764259 27 C 5.000052 8.144800 11.187730 5.033497 6.798076 28 C 6.088959 10.040602 13.623606 7.573477 8.795413 29 C 6.316811 9.511547 12.423190 6.207908 7.952344 30 C 6.786632 10.388289 13.595081 7.394154 8.886162 31 C 8.210372 11.781696 14.864973 8.621957 10.126610 32 H 2.762121 2.362336 6.093673 3.318920 4.145217 33 H 3.303877 3.910041 7.482588 2.622507 2.076461 34 H 3.453367 2.332094 6.376727 3.369237 2.062569 35 H 4.418911 4.973364 6.937826 2.564446 5.243949 36 H 4.781248 3.912950 5.460218 3.148513 5.238935 37 H 3.807988 4.619164 7.086084 3.872103 5.979035 38 H 5.252799 4.652779 6.454870 0.974782 2.466544 39 H 6.510066 4.509569 4.500998 2.339459 3.904311 40 H 6.939033 2.567944 2.615071 5.856482 5.289138 41 H 8.378452 5.202207 2.606789 4.760282 5.515628 42 H 5.880028 3.581777 6.337618 4.925761 2.134374 43 H 2.450412 6.837519 11.143102 6.251623 6.745359 44 H 8.050444 6.492010 7.349267 4.673175 3.142026 45 H 4.438348 8.708239 12.718079 7.117706 7.976419 46 H 4.944304 7.555010 10.288313 4.132739 6.186299 47 H 6.780057 10.881678 14.603874 8.601746 9.678173 48 H 7.140193 10.002896 12.562333 6.372235 8.282855 6 7 8 9 10 6 N 0.000000 7 N 5.143993 0.000000 8 N 6.984002 2.253915 0.000000 9 N 7.640422 10.799306 12.703689 0.000000 10 C 3.272391 3.018437 4.570367 10.472244 0.000000 11 C 2.509188 4.499397 6.012128 10.094981 1.572766 12 C 3.614330 2.452280 3.621592 10.508423 1.553424 13 C 4.717992 3.491936 4.557238 11.931064 1.544434 14 C 3.051471 5.447029 7.131144 10.158166 2.575206 15 C 1.297416 4.933732 6.525018 8.898692 2.581709 16 C 5.560387 4.384858 4.859829 13.016021 2.588575 17 C 5.554830 3.784867 4.912676 12.352543 2.560537 18 C 1.383197 6.054347 7.763149 6.878618 4.490181 19 C 6.889931 5.320279 5.460260 14.319257 3.881174 20 C 6.887218 4.822221 5.503595 13.709476 3.858326 21 C 6.079080 2.205687 1.326251 12.307866 3.662672 22 C 2.316238 6.536796 7.945424 7.780727 4.856719 23 C 7.435154 5.473569 5.735011 14.607161 4.342153 24 C 2.466532 6.778469 8.607227 5.404623 5.609898 25 C 6.440041 1.323718 1.358127 11.791988 4.195186 26 C 3.756669 7.926054 9.622767 4.837890 6.886066 27 C 2.854116 6.639318 8.660876 4.839408 5.702240 28 C 4.896190 8.799262 10.557522 3.515201 7.996287 29 C 4.241145 7.655649 9.685550 3.515379 6.998754 30 C 5.097564 8.684284 10.592639 2.593857 8.052558 31 C 6.492583 9.820562 11.731232 1.165709 9.373273 32 H 3.329052 5.016231 6.181871 10.966646 2.148990 33 H 2.988392 2.755984 4.134726 9.533543 2.166974 34 H 4.095889 3.318606 3.924018 11.182579 2.195737 35 H 2.854094 5.355550 7.270819 9.410270 2.856238 36 H 4.094637 5.597199 7.131587 11.142702 2.798189 37 H 3.254095 6.441788 8.078259 10.159614 3.518569 38 H 3.831602 1.960497 4.115998 9.822997 1.955337 39 H 5.345187 3.626522 5.120682 11.678803 2.728061 40 H 7.613693 6.152625 6.012223 15.144260 4.741360 41 H 7.628080 5.393550 6.094431 14.130824 4.724180 42 H 6.425139 3.234593 2.151929 12.896334 4.069064 43 H 3.358684 7.396058 8.674535 7.746338 5.873150 44 H 7.146312 2.103855 2.153638 11.958719 5.031861 45 H 4.116072 8.302735 9.831965 5.634695 7.160352 46 H 2.483435 5.941226 8.062464 5.651247 4.947041 47 H 5.857897 9.725571 11.394599 3.499347 8.963565 48 H 4.868233 7.822434 9.924787 3.499856 7.335498 11 12 13 14 15 11 C 0.000000 12 C 2.561318 0.000000 13 C 2.542042 2.548852 0.000000 14 C 1.539201 3.931005 3.090523 0.000000 15 C 1.512352 2.932260 3.901730 2.501451 0.000000 16 C 3.176230 3.129817 1.395654 3.833120 4.515173 17 C 3.587234 3.661368 1.399146 3.649635 4.950125 18 C 3.694919 4.497165 5.963307 4.306737 2.230908 19 C 4.454256 4.435616 2.456137 4.847272 5.850255 20 C 4.761339 4.832095 2.446788 4.697883 6.200843 21 C 4.967095 2.544126 3.748045 6.211281 5.466241 22 C 3.929305 4.629436 6.235958 4.773492 2.449239 23 C 5.082416 5.114168 2.797846 5.183151 6.549467 24 C 4.966491 5.626310 7.113469 5.367743 3.598090 25 C 5.710954 3.501683 4.361635 6.670407 6.189878 26 C 6.195835 6.741735 8.397910 6.652135 4.744395 27 C 5.260544 5.917017 7.160678 5.416119 4.145537 28 C 7.392982 7.881033 9.514839 7.732621 5.995308 29 C 6.626149 7.185998 8.438537 6.694681 5.532515 30 C 7.585543 8.082910 9.540413 7.758207 6.332616 31 C 8.961185 9.407356 10.845086 9.066202 7.743134 32 H 1.091186 2.832019 2.644204 2.146875 2.104838 33 H 2.799574 1.090385 3.484054 4.167503 2.589598 34 H 2.786458 1.087523 2.836460 4.261808 3.157298 35 H 2.178679 4.220136 3.556786 1.089197 2.780127 36 H 2.179447 4.272158 2.725109 1.091351 3.454241 37 H 2.166124 4.720300 4.033210 1.091952 2.712713 38 H 3.240728 2.428446 2.773327 3.814345 3.777125 39 H 3.784365 3.897721 2.135340 3.673926 4.989460 40 H 5.161517 5.118318 3.429870 5.618095 6.485018 41 H 5.641008 5.735813 3.428788 5.400994 7.055604 42 H 5.161079 2.881751 4.052627 6.490258 5.649903 43 H 4.959661 5.506760 7.233513 5.808312 3.506326 44 H 6.560822 4.484861 5.163158 7.393110 7.027847 45 H 6.377744 6.892444 8.647411 6.960949 4.872392 46 H 4.620829 5.351273 6.339518 4.655837 3.749155 47 H 8.326612 8.766049 10.487052 8.706989 6.886750 48 H 7.089851 7.632668 8.700590 7.018486 6.161595 16 17 18 19 20 16 C 0.000000 17 C 2.368529 0.000000 18 C 6.687924 6.883778 0.000000 19 C 1.385137 2.784561 8.044268 0.000000 20 C 2.755800 1.393034 8.214614 2.425374 0.000000 21 C 3.914156 4.443392 6.841414 4.705581 5.159936 22 C 6.693582 7.346067 1.372843 8.040295 8.606652 23 C 2.362265 2.383239 8.694893 1.384629 1.383731 24 C 7.974257 7.882195 1.474098 9.324535 9.247740 25 C 5.038547 4.501438 7.288363 5.744831 5.264193 26 C 9.174838 9.232728 2.513641 10.539446 10.595394 27 C 8.206277 7.698593 2.493176 9.508980 9.067425 28 C 10.382130 10.243785 3.785710 11.740723 11.620382 29 C 9.533987 8.879858 3.773331 10.821857 10.240299 30 C 10.551313 10.093116 4.284773 11.877091 11.466772 31 C 11.901535 11.319323 5.712913 13.214523 12.684930 32 H 2.756157 3.864394 4.312190 3.982872 4.832332 33 H 4.157726 4.518773 3.670897 5.493739 5.778042 34 H 2.910242 4.132415 4.834035 4.187851 5.130852 35 H 4.562312 3.852411 4.155675 5.573600 4.993637 36 H 3.365037 3.038711 5.374979 4.141478 3.869542 37 H 4.551104 4.654988 4.291116 5.508822 5.595912 38 H 4.064539 2.947243 4.991234 5.127470 4.271432 39 H 3.350692 1.081214 6.695569 3.865728 2.141270 40 H 2.152840 3.866239 8.685922 1.081740 3.410105 41 H 3.837997 2.163880 8.983409 3.400406 1.082252 42 H 3.855960 4.927989 7.105528 4.578631 5.527732 43 H 7.606678 8.382097 2.217493 8.941315 9.628331 44 H 5.926779 5.065627 7.994218 6.535320 5.742002 45 H 9.280220 9.605385 2.744744 10.646289 10.941926 46 H 7.468580 6.760738 2.688123 8.726133 8.116655 47 H 11.300446 11.263499 4.656333 12.667509 12.638837 48 H 9.886079 8.977704 4.638507 11.121572 10.306582 21 22 23 24 25 21 C 0.000000 22 C 6.888021 0.000000 23 C 5.249647 8.880145 0.000000 24 C 7.833184 2.540431 9.865646 0.000000 25 C 2.101820 7.698904 5.816376 7.981454 0.000000 26 C 8.841776 3.024421 11.157923 1.405698 9.065944 27 C 8.045246 3.785273 9.860151 1.404698 7.840478 28 C 9.887109 4.409150 12.278132 2.429898 9.899404 29 C 9.179372 4.965918 11.107149 2.430242 8.786104 30 C 10.047233 5.224398 12.262801 2.810767 9.777742 31 C 11.274358 6.628329 13.542250 4.238915 10.856547 32 H 5.019212 4.212085 4.848460 5.698136 6.111703 33 H 3.173502 3.868629 6.154326 4.706191 3.870302 34 H 2.649152 4.656125 5.121372 6.102233 4.152255 35 H 6.485912 4.916815 5.721834 4.968625 6.617112 36 H 6.267792 5.791275 4.324830 6.438653 6.716737 37 H 7.082079 4.619499 5.944293 5.356629 7.677117 38 H 3.729999 5.723604 5.172714 5.693325 3.202433 39 H 4.804528 7.347849 3.363900 7.527596 4.426902 40 H 5.213803 8.531276 2.161018 10.028793 6.487157 41 H 5.940053 9.478357 2.144721 9.922503 5.733978 42 H 1.078939 6.945106 5.350618 8.210318 3.158418 43 H 7.614978 1.078084 9.845440 2.947856 8.498294 44 H 3.144748 8.517898 6.423301 8.547078 1.079279 45 H 8.963250 2.724536 11.382507 2.165553 9.414948 46 H 7.485953 4.060443 8.977233 2.149576 7.173104 47 H 10.714493 5.062478 13.256730 3.409763 10.788750 48 H 9.531172 5.906469 11.276838 3.410272 8.914879 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385581 2.789697 0.000000 29 C 2.789623 1.387243 2.426910 0.000000 30 C 2.415171 2.415161 1.404442 1.402689 0.000000 31 C 3.720749 3.721642 2.454746 2.454145 1.428148 32 H 6.815838 6.165977 8.088524 7.547673 8.416285 33 H 5.764741 5.054363 6.878495 6.293391 7.114140 34 H 7.110854 6.592922 8.338697 7.900873 8.695919 35 H 6.316623 4.758034 7.263160 5.951419 7.113194 36 H 7.736398 6.421532 8.805574 7.671240 8.784194 37 H 6.530033 5.544330 7.629849 6.802185 7.755424 38 H 7.004961 5.385097 7.873047 6.467515 7.644862 39 H 8.909932 7.165349 9.814974 8.256325 9.530321 40 H 11.183358 10.321504 12.432398 11.660695 12.658961 41 H 11.297525 9.612324 12.251874 10.710691 11.991356 42 H 9.147922 8.582283 10.271587 9.770040 10.562484 43 H 2.913372 4.326962 4.249599 5.325167 5.300254 44 H 9.628997 8.259200 10.351426 9.085362 10.106943 45 H 1.082575 3.403460 2.127091 3.872068 3.387867 46 H 3.393813 1.081412 3.871096 2.141988 3.395650 47 H 2.144375 3.872413 1.082718 3.408535 2.159466 48 H 3.872486 2.146269 3.408736 1.082865 2.157664 31 32 33 34 35 31 C 0.000000 32 H 9.817599 0.000000 33 H 8.433543 3.253445 0.000000 34 H 10.058452 2.631083 1.772388 0.000000 35 H 8.356255 3.059584 4.297251 4.777821 0.000000 36 H 10.068248 2.486646 4.741393 4.552010 1.773731 37 H 9.065985 2.470865 4.859100 4.899027 1.770720 38 H 8.816337 4.054776 2.620246 3.476742 3.515537 39 H 10.688733 4.327861 4.566531 4.595444 3.559782 40 H 14.022439 4.507318 6.167342 4.668658 6.440710 41 H 13.148983 5.807305 6.630233 6.127543 5.548095 42 H 11.834278 4.989204 3.550597 2.550387 6.919860 43 H 6.633266 5.140258 4.710246 5.436581 5.969783 44 H 11.089951 7.044555 4.768449 5.203543 7.220993 45 H 4.579925 6.843068 5.930698 7.101579 6.785267 46 H 4.593449 5.614410 4.609216 6.122011 3.889454 47 H 2.678505 8.959185 7.744400 9.158003 8.284632 48 H 2.677746 8.078903 6.803967 8.440743 6.156113 36 37 38 39 40 36 H 0.000000 37 H 1.768024 0.000000 38 H 4.041252 4.841025 0.000000 39 H 3.206779 4.733788 2.462042 0.000000 40 H 4.936522 6.149685 6.103482 4.947403 0.000000 41 H 4.537510 6.298783 4.814159 2.486427 4.298411 42 H 6.531089 7.261482 4.556860 5.463145 4.875889 43 H 6.818728 5.573817 6.719604 8.406869 9.363136 44 H 7.413760 8.430795 3.729888 4.830453 7.312844 45 H 8.043939 6.755581 7.504988 9.394448 11.201127 46 H 5.595567 4.923131 4.513272 6.168975 9.592172 47 H 9.788998 8.548204 8.887899 10.862770 13.320079 48 H 7.917227 7.203991 6.575308 8.248468 12.018411 41 42 43 44 45 41 H 0.000000 42 H 6.396734 0.000000 43 H 10.519838 7.596901 0.000000 44 H 6.032617 4.172262 9.318836 0.000000 45 H 11.715556 9.146290 2.246162 10.058832 0.000000 46 H 8.612105 8.087856 4.807985 7.567566 4.298884 47 H 13.293370 11.049719 4.691115 11.246652 2.446172 48 H 10.674326 10.210015 6.345982 9.100150 4.954912 46 47 48 46 H 0.000000 47 H 4.953813 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2679615 0.0616170 0.0587107 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 3071.4094667453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000439 0.000151 -0.000200 Rot= 1.000000 -0.000007 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3553 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1639 718. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82461255 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000039073 -0.000061122 -0.000011069 2 9 0.000005462 -0.000005183 -0.000006233 3 9 -0.000013977 0.000067503 0.000016734 4 8 0.000348464 0.000062771 0.000208984 5 7 0.000847122 0.000567679 0.000531104 6 7 0.000001437 -0.000023846 -0.000011950 7 7 0.000056625 0.000045234 0.000041260 8 7 -0.000055639 -0.000037552 -0.000033439 9 7 -0.016951484 -0.005363952 0.007493628 10 6 -0.000452459 -0.000185552 0.000295600 11 6 -0.000003766 0.000319281 -0.000345538 12 6 -0.000276548 -0.000188786 -0.000308294 13 6 0.000028547 -0.000027863 -0.000065747 14 6 0.000048477 -0.000125863 0.000103974 15 6 0.000002800 -0.000110326 0.000070524 16 6 0.000002312 -0.000017641 0.000006996 17 6 -0.000007868 0.000058705 0.000019462 18 6 0.000007177 0.000063389 -0.000017944 19 6 -0.000019041 0.000087527 0.000023914 20 6 0.000038434 -0.000162319 -0.000039142 21 6 -0.000582193 -0.000398392 -0.000367660 22 6 -0.000059613 0.000219184 0.000074394 23 6 0.000005956 -0.000026173 -0.000008128 24 6 -0.000013283 -0.000293433 -0.000041191 25 6 -0.000036524 -0.000023505 -0.000016615 26 6 0.000106344 0.000038106 0.000000231 27 6 0.000029656 0.000256045 -0.000015632 28 6 -0.000020588 -0.000123607 0.000241652 29 6 -0.000229033 -0.000017974 -0.000149449 30 6 0.000513674 0.000136294 -0.000228041 31 6 0.016527122 0.005268726 -0.007298050 32 1 0.000118774 -0.000119036 0.000033290 33 1 0.000035510 -0.000073170 -0.000152545 34 1 0.000129197 0.000117937 0.000113937 35 1 -0.000018170 0.000006426 -0.000015523 36 1 0.000008097 0.000067424 -0.000054504 37 1 -0.000037898 -0.000008473 0.000011368 38 1 -0.000258189 -0.000056867 -0.000177946 39 1 -0.000023805 0.000080464 0.000014662 40 1 0.000007484 -0.000037325 -0.000010502 41 1 -0.000005701 0.000024811 0.000006097 42 1 0.000118748 0.000074699 0.000082537 43 1 0.000018501 -0.000082503 -0.000018011 44 1 0.000013454 0.000008937 0.000012478 45 1 0.000001386 0.000054590 0.000007674 46 1 0.000021171 -0.000067377 -0.000025382 47 1 -0.000013866 0.000020822 -0.000000106 48 1 -0.000001362 -0.000008714 0.000008141 ------------------------------------------------------------------- Cartesian Forces: Max 0.016951484 RMS 0.002252200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295020 RMS 0.001198328 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 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)= 0.00315741 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 0.00001 0.00000 0.00004 0.00004 3.33065 R2 3.25324 -0.00003 0.00000 -0.00007 -0.00007 3.25317 R3 2.57932 -0.00000 0.00000 -0.00001 -0.00001 2.57931 R4 2.56434 -0.00000 0.00000 -0.00001 -0.00001 2.56433 R5 2.68077 0.00002 0.00000 0.00005 0.00005 2.68082 R6 1.84207 -0.00000 0.00000 -0.00000 -0.00000 1.84207 R7 2.57200 0.00000 0.00000 0.00000 0.00000 2.57200 R8 2.75980 -0.00001 0.00000 -0.00002 -0.00002 2.75978 R9 2.54216 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50146 0.00000 0.00000 0.00000 0.00000 2.50147 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97210 -0.00003 0.00000 -0.00008 -0.00008 2.97202 R17 2.93555 0.00000 0.00000 0.00000 0.00000 2.93555 R18 2.91856 -0.00002 0.00000 -0.00004 -0.00004 2.91852 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90867 R20 2.85793 0.00000 0.00000 0.00001 0.00001 2.85794 R21 2.06204 0.00001 0.00000 0.00001 0.00001 2.06206 R22 2.06053 -0.00000 0.00000 -0.00001 -0.00001 2.06052 R23 2.05512 0.00000 0.00000 0.00001 0.00001 2.05513 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R26 2.05828 0.00000 0.00000 0.00000 0.00000 2.05829 R27 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R28 2.06349 -0.00000 0.00000 -0.00001 -0.00001 2.06348 R29 2.61753 -0.00000 0.00000 -0.00001 -0.00001 2.61752 R30 2.63245 -0.00000 0.00000 -0.00000 -0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88727 0.00000 0.00000 0.00001 0.00001 1.88728 A3 2.10626 0.00002 0.00000 0.00004 0.00004 2.10630 A4 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27037 -0.00001 0.00000 -0.00002 -0.00002 2.27035 A6 1.96558 -0.00002 0.00000 -0.00004 -0.00004 1.96554 A7 1.79845 -0.00000 0.00000 -0.00001 -0.00001 1.79844 A8 1.79878 -0.00000 0.00000 -0.00000 -0.00000 1.79878 A9 1.87294 -0.00004 0.00000 -0.00011 -0.00011 1.87282 A10 1.90527 -0.00004 0.00000 -0.00011 -0.00011 1.90516 A11 1.92469 0.00000 0.00000 0.00001 0.00001 1.92470 A12 1.92039 0.00003 0.00000 0.00008 0.00008 1.92046 A13 1.90709 0.00003 0.00000 0.00007 0.00007 1.90716 A14 1.93256 0.00002 0.00000 0.00006 0.00006 1.93262 A15 1.94926 0.00003 0.00000 0.00009 0.00009 1.94935 A16 1.98267 0.00002 0.00000 0.00005 0.00005 1.98272 A17 1.85241 0.00003 0.00000 0.00007 0.00007 1.85249 A18 1.92183 0.00001 0.00000 0.00003 0.00003 1.92186 A19 1.88847 -0.00004 0.00000 -0.00010 -0.00010 1.88837 A20 1.86354 -0.00006 0.00000 -0.00016 -0.00016 1.86337 A21 1.96182 -0.00000 0.00000 -0.00001 -0.00001 1.96182 A22 1.88685 0.00002 0.00000 0.00006 0.00006 1.88691 A23 1.87077 -0.00001 0.00000 -0.00003 -0.00003 1.87075 A24 1.89954 -0.00001 0.00000 -0.00002 -0.00002 1.89952 A25 1.94194 0.00002 0.00000 0.00004 0.00004 1.94198 A26 1.90133 -0.00002 0.00000 -0.00004 -0.00004 1.90129 A27 2.15220 -0.00002 0.00000 -0.00005 -0.00005 2.15215 A28 2.10850 0.00002 0.00000 0.00004 0.00004 2.10854 A29 2.02243 0.00000 0.00000 0.00001 0.00001 2.02244 A30 1.93398 0.00001 0.00000 0.00001 0.00001 1.93399 A31 1.93280 -0.00001 0.00000 -0.00003 -0.00003 1.93277 A32 1.91382 0.00000 0.00000 0.00001 0.00001 1.91384 A33 1.90006 -0.00003 0.00000 -0.00008 -0.00008 1.89998 A34 1.89455 0.00002 0.00000 0.00005 0.00005 1.89460 A35 1.88760 0.00002 0.00000 0.00004 0.00004 1.88764 A36 1.97696 0.00001 0.00000 0.00001 0.00001 1.97697 A37 2.10036 -0.00000 0.00000 -0.00001 -0.00001 2.10035 A38 2.20508 -0.00000 0.00000 -0.00000 -0.00000 2.20507 A39 2.08547 -0.00001 0.00000 -0.00002 -0.00002 2.08545 A40 2.03222 0.00001 0.00000 0.00002 0.00002 2.03224 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13625 -0.00000 0.00000 -0.00001 -0.00001 2.13624 A43 2.06422 0.00001 0.00000 0.00002 0.00002 2.06425 A44 2.08267 -0.00000 0.00000 -0.00001 -0.00001 2.08266 A45 1.99612 0.00002 0.00000 0.00005 0.00005 1.99617 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20435 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04294 -0.00000 0.00000 -0.00001 -0.00001 2.04293 A49 2.11283 0.00000 0.00000 0.00001 0.00001 2.11284 A50 2.12741 -0.00000 0.00000 -0.00000 -0.00000 2.12741 A51 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A52 2.11868 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92593 -0.00000 0.00000 -0.00000 -0.00000 1.92593 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92701 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10144 0.00001 0.00000 0.00002 0.00002 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 A61 2.08216 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A62 2.13545 0.00000 0.00000 0.00001 0.00001 2.13545 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09407 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99606 0.00000 0.00000 0.00001 0.00001 1.99607 A67 2.12723 -0.00000 0.00000 -0.00001 -0.00001 2.12723 A68 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A69 2.11254 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06869 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11220 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09296 -0.00005 0.00000 -0.00013 -0.00013 2.09283 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09669 -0.00002 0.00000 -0.00004 -0.00004 2.09665 A83 2.09798 -0.00002 0.00000 -0.00005 -0.00005 2.09793 A84 3.14113 0.00001 0.00000 0.00002 0.00002 3.14116 A85 3.14040 0.00006 0.00000 0.00016 0.00016 3.14056 D1 0.00846 0.00005 0.00000 0.00013 0.00013 0.00859 D2 3.11002 0.00007 0.00000 0.00019 0.00019 3.11021 D3 -0.00374 -0.00006 0.00000 -0.00016 -0.00016 -0.00390 D4 3.13486 0.00004 0.00000 0.00011 0.00011 3.13497 D5 -2.77154 -0.00018 0.00000 -0.00046 -0.00046 -2.77200 D6 -0.69079 -0.00019 0.00000 -0.00049 -0.00049 -0.69129 D7 1.43605 -0.00019 0.00000 -0.00049 -0.00049 1.43557 D8 -3.10641 -0.00016 0.00000 -0.00041 -0.00041 -3.10683 D9 -0.00923 0.00004 0.00000 0.00009 0.00009 -0.00914 D10 -0.98189 -0.00007 0.00000 -0.00018 -0.00018 -0.98207 D11 1.11507 -0.00007 0.00000 -0.00017 -0.00017 1.11490 D12 -3.12093 -0.00008 0.00000 -0.00021 -0.00021 -3.12114 D13 2.21454 -0.00031 0.00000 -0.00081 -0.00081 2.21372 D14 -1.97169 -0.00031 0.00000 -0.00080 -0.00080 -1.97249 D15 0.07550 -0.00032 0.00000 -0.00084 -0.00084 0.07466 D16 0.00674 -0.00004 0.00000 -0.00009 -0.00009 0.00665 D17 -3.13877 0.00001 0.00000 0.00003 0.00003 -3.13874 D18 3.09841 0.00019 0.00000 0.00048 0.00048 3.09889 D19 -0.04710 0.00023 0.00000 0.00060 0.00060 -0.04650 D20 -0.01070 -0.00002 0.00000 -0.00006 -0.00006 -0.01077 D21 -3.10941 -0.00005 0.00000 -0.00012 -0.00012 -3.10953 D22 0.00788 -0.00003 0.00000 -0.00007 -0.00007 0.00781 D23 -3.13456 -0.00004 0.00000 -0.00009 -0.00009 -3.13465 D24 0.00900 -0.00003 0.00000 -0.00007 -0.00007 0.00893 D25 -3.13443 -0.00003 0.00000 -0.00007 -0.00007 -3.13450 D26 -0.00115 0.00002 0.00000 0.00005 0.00005 -0.00111 D27 -3.13865 -0.00003 0.00000 -0.00008 -0.00008 -3.13873 D28 -0.00516 0.00001 0.00000 0.00002 0.00002 -0.00514 D29 3.13832 0.00001 0.00000 0.00002 0.00002 3.13833 D30 -0.92246 -0.00003 0.00000 -0.00007 -0.00007 -0.92253 D31 1.26405 0.00003 0.00000 0.00008 0.00008 1.26413 D32 -2.97685 -0.00002 0.00000 -0.00004 -0.00004 -2.97690 D33 -2.99347 0.00003 0.00000 0.00008 0.00008 -2.99338 D34 -0.80696 0.00009 0.00000 0.00023 0.00023 -0.80673 D35 1.23532 0.00004 0.00000 0.00011 0.00011 1.23543 D36 1.16444 -0.00003 0.00000 -0.00009 -0.00009 1.16435 D37 -2.93224 0.00002 0.00000 0.00006 0.00006 -2.93218 D38 -0.88996 -0.00002 0.00000 -0.00006 -0.00006 -0.89002 D39 1.13809 0.00001 0.00000 0.00003 0.00003 1.13812 D40 -0.95152 -0.00001 0.00000 -0.00003 -0.00003 -0.95154 D41 -3.04674 0.00000 0.00000 0.00001 0.00001 -3.04673 D42 -3.09405 -0.00005 0.00000 -0.00013 -0.00013 -3.09418 D43 1.09953 -0.00007 0.00000 -0.00018 -0.00018 1.09935 D44 -0.99570 -0.00006 0.00000 -0.00014 -0.00014 -0.99584 D45 -0.98399 0.00002 0.00000 0.00005 0.00005 -0.98394 D46 -3.07360 -0.00000 0.00000 -0.00000 -0.00000 -3.07360 D47 1.11436 0.00001 0.00000 0.00004 0.00004 1.11439 D48 -3.10076 -0.00001 0.00000 -0.00003 -0.00003 -3.10079 D49 0.05266 -0.00005 0.00000 -0.00012 -0.00012 0.05254 D50 1.12778 0.00002 0.00000 0.00006 0.00006 1.12783 D51 -2.00199 -0.00001 0.00000 -0.00003 -0.00003 -2.00202 D52 -0.99014 -0.00005 0.00000 -0.00012 -0.00012 -0.99027 D53 2.16328 -0.00008 0.00000 -0.00021 -0.00021 2.16307 D54 1.11842 0.00001 0.00000 0.00002 0.00002 1.11844 D55 -0.99199 0.00005 0.00000 0.00013 0.00013 -0.99185 D56 -3.07370 0.00004 0.00000 0.00009 0.00009 -3.07361 D57 -1.10140 -0.00005 0.00000 -0.00013 -0.00013 -1.10153 D58 3.07138 -0.00001 0.00000 -0.00002 -0.00002 3.07136 D59 0.98967 -0.00002 0.00000 -0.00006 -0.00006 0.98961 D60 -3.13216 0.00004 0.00000 0.00010 0.00010 -3.13206 D61 1.04062 0.00008 0.00000 0.00021 0.00021 1.04084 D62 -1.04109 0.00007 0.00000 0.00017 0.00017 -1.04092 D63 1.93158 -0.00006 0.00000 -0.00015 -0.00015 1.93143 D64 -1.25566 -0.00004 0.00000 -0.00009 -0.00009 -1.25576 D65 -2.15052 0.00001 0.00000 0.00002 0.00002 -2.15049 D66 0.94542 0.00003 0.00000 0.00009 0.00009 0.94551 D67 -0.10421 -0.00006 0.00000 -0.00017 -0.00017 -0.10437 D68 2.99173 -0.00004 0.00000 -0.00011 -0.00011 2.99163 D69 0.00714 -0.00003 0.00000 -0.00007 -0.00007 0.00707 D70 -3.13348 -0.00005 0.00000 -0.00012 -0.00012 -3.13360 D71 3.13744 0.00001 0.00000 0.00002 0.00002 3.13746 D72 -0.00318 -0.00001 0.00000 -0.00003 -0.00003 -0.00321 D73 3.13479 0.00001 0.00000 0.00002 0.00002 3.13480 D74 0.00282 -0.00002 0.00000 -0.00005 -0.00005 0.00277 D75 0.00418 -0.00002 0.00000 -0.00006 -0.00006 0.00412 D76 -3.12779 -0.00005 0.00000 -0.00013 -0.00013 -3.12792 D77 -3.13968 0.00000 0.00000 0.00001 0.00001 -3.13967 D78 0.00299 -0.00001 0.00000 -0.00002 -0.00002 0.00296 D79 0.00097 0.00002 0.00000 0.00006 0.00006 0.00103 D80 -3.13955 0.00001 0.00000 0.00003 0.00003 -3.13953 D81 -0.00299 0.00005 0.00000 0.00012 0.00012 -0.00287 D82 -3.13970 -0.00002 0.00000 -0.00005 -0.00005 -3.13975 D83 3.12887 0.00007 0.00000 0.00019 0.00019 3.12907 D84 -0.00783 0.00001 0.00000 0.00001 0.00001 -0.00782 D85 -0.00129 0.00006 0.00000 0.00017 0.00017 -0.00112 D86 -3.13955 -0.00005 0.00000 -0.00014 -0.00014 -3.13969 D87 3.14122 0.00008 0.00000 0.00020 0.00020 3.14141 D88 0.00296 -0.00004 0.00000 -0.00011 -0.00011 0.00285 D89 -3.10083 -0.00004 0.00000 -0.00011 -0.00011 -3.10094 D90 0.03874 0.00001 0.00000 0.00004 0.00004 0.03878 D91 0.03981 -0.00005 0.00000 -0.00014 -0.00014 0.03967 D92 -3.10381 0.00000 0.00000 0.00001 0.00001 -3.10380 D93 3.14051 0.00004 0.00000 0.00009 0.00009 3.14061 D94 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D95 -0.00216 0.00005 0.00000 0.00013 0.00013 -0.00203 D96 3.14094 0.00002 0.00000 0.00004 0.00004 3.14098 D97 -3.13951 -0.00007 0.00000 -0.00018 -0.00018 -3.13970 D98 0.00055 -0.00004 0.00000 -0.00009 -0.00009 0.00046 D99 -0.00276 -0.00000 0.00000 -0.00001 -0.00001 -0.00276 D100 3.13731 0.00003 0.00000 0.00008 0.00008 3.13739 D101 -3.14131 0.00002 0.00000 0.00006 0.00006 -3.14125 D102 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D103 0.00228 -0.00003 0.00000 -0.00008 -0.00008 0.00219 D104 -3.13559 -0.00005 0.00000 -0.00014 -0.00014 -3.13573 D105 3.14147 -0.00001 0.00000 -0.00004 -0.00004 3.14143 D106 0.00221 -0.00007 0.00000 -0.00017 -0.00017 0.00203 D107 -0.00208 0.00004 0.00000 0.00011 0.00011 -0.00198 D108 -3.14134 -0.00001 0.00000 -0.00003 -0.00003 -3.14137 D109 -0.00116 0.00001 0.00000 0.00003 0.00003 -0.00114 D110 -3.14049 -0.00001 0.00000 -0.00002 -0.00002 -3.14051 D111 3.13677 0.00003 0.00000 0.00008 0.00008 3.13685 D112 -0.00255 0.00001 0.00000 0.00003 0.00003 -0.00252 D113 0.00078 -0.00003 0.00000 -0.00007 -0.00007 0.00071 D114 -3.14020 -0.00003 0.00000 -0.00007 -0.00007 -3.14027 D115 3.14002 0.00003 0.00000 0.00007 0.00007 3.14009 D116 -0.00096 0.00003 0.00000 0.00007 0.00007 -0.00089 D117 -0.00019 0.00001 0.00000 0.00001 0.00001 -0.00017 D118 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D119 3.13914 0.00002 0.00000 0.00006 0.00006 3.13920 D120 -0.00259 0.00002 0.00000 0.00004 0.00004 -0.00254 D121 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D122 -3.14108 0.00001 0.00000 0.00003 0.00003 -3.14105 D123 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D124 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044424 0.001800 NO RMS Displacement 0.003157 0.001200 NO Predicted change in Energy=-7.306520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749013 -1.720470 2.548667 2 9 0 -3.589312 -1.145011 1.744136 3 9 0 -7.059091 -1.216803 -1.413378 4 8 0 -0.923067 0.299138 -1.308260 5 7 0 -2.148045 2.078160 0.709065 6 7 0 1.556887 -1.009329 0.216678 7 7 0 -1.849562 2.793865 -0.409467 8 7 0 -3.394277 3.879156 0.821855 9 7 0 8.692913 0.914688 -1.610765 10 6 0 -1.592023 -0.203532 -0.162689 11 6 0 -0.892081 -1.555435 0.232161 12 6 0 -1.459708 0.822535 0.996110 13 6 0 -3.077708 -0.474226 -0.486226 14 6 0 -0.815297 -2.525714 -0.960231 15 6 0 0.479508 -1.371539 0.842199 16 6 0 -3.997600 -0.928909 0.459773 17 6 0 -3.575822 -0.283150 -1.779662 18 6 0 2.664516 -0.969529 1.044187 19 6 0 -5.330759 -1.185413 0.185018 20 6 0 -4.907432 -0.524616 -2.109891 21 6 0 -3.066704 2.746670 1.429396 22 6 0 2.412333 -1.325781 2.345811 23 6 0 -5.758083 -0.972672 -1.114727 24 6 0 3.968266 -0.566970 0.486589 25 6 0 -2.626631 3.859721 -0.298345 26 6 0 5.133397 -0.556615 1.273117 27 6 0 4.067148 -0.183792 -0.861312 28 6 0 6.353248 -0.175864 0.737923 29 6 0 5.282980 0.199111 -1.408292 30 6 0 6.437459 0.206209 -0.611182 31 6 0 7.691804 0.599772 -1.167480 32 1 0 -1.520091 -2.009007 1.000652 33 1 0 -0.403315 1.043058 1.152111 34 1 0 -1.878543 0.430387 1.919969 35 1 0 -0.188074 -2.117415 -1.751584 36 1 0 -1.810154 -2.721255 -1.364054 37 1 0 -0.387902 -3.475963 -0.633567 38 1 0 -1.097469 1.256468 -1.365722 39 1 0 -2.893195 0.056164 -2.546413 40 1 0 -6.002429 -1.535345 0.957395 41 1 0 -5.275054 -0.372901 -3.116422 42 1 0 -3.461474 2.379976 2.364169 43 1 0 3.091020 -1.376401 3.181928 44 1 0 -2.635037 4.639339 -1.044647 45 1 0 5.094905 -0.851075 2.314155 46 1 0 3.177444 -0.187672 -1.476013 47 1 0 7.241641 -0.174252 1.356793 48 1 0 5.343058 0.493054 -2.448749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449661 0.000000 3 F 8.770289 4.691952 0.000000 4 O 4.663749 4.302505 6.321386 0.000000 5 N 5.119245 3.679327 6.283305 2.955519 0.000000 6 N 2.568376 5.369814 8.771272 3.191817 4.847841 7 N 5.990190 4.814507 6.650752 2.808894 1.361044 8 N 7.176667 5.111839 6.663028 4.843635 2.193035 9 N 9.346148 12.897704 15.896787 9.640409 11.147271 10 C 3.890116 2.917452 5.699103 1.418631 2.505042 11 C 2.843699 3.119226 6.391751 2.411078 3.874003 12 C 3.708875 2.994326 6.427878 2.423231 1.460410 13 C 5.040584 2.384577 4.154810 2.432346 2.967771 14 C 3.925283 4.112797 6.395588 2.848249 5.075275 15 C 1.762504 4.173740 7.870327 3.063145 4.338454 16 C 5.245987 1.364912 3.600598 3.753238 3.539133 17 C 6.285262 3.627690 3.624780 2.756517 3.715924 18 C 2.548829 6.295323 10.032413 4.473732 5.706266 19 C 6.544978 2.337759 2.354355 4.884825 4.588595 20 C 7.424796 4.120177 2.365140 4.146848 4.726010 21 C 5.980619 3.939207 6.303145 4.252100 1.345257 22 C 1.721501 6.034437 10.190744 5.207446 5.921385 23 C 7.504796 3.592543 1.356987 5.003232 5.066179 24 C 3.993285 7.683264 11.208691 5.281739 6.667494 25 C 7.116107 5.490521 6.830893 4.074286 2.101875 26 C 4.712156 8.755211 12.502395 6.639020 7.763994 27 C 4.999936 8.144549 11.187720 5.033411 6.797877 28 C 6.088683 10.040229 13.623600 7.573457 8.795080 29 C 6.316579 9.511152 12.423025 6.207659 7.951991 30 C 6.786395 10.387947 13.595048 7.394045 8.885839 31 C 8.209484 11.780719 14.864364 8.621265 10.125695 32 H 2.761962 2.362400 6.093903 3.318892 4.145393 33 H 3.303834 3.910079 7.482518 2.622402 2.076490 34 H 3.453331 2.332279 6.376717 3.369217 2.062541 35 H 4.419033 4.973333 6.938037 2.564464 5.243961 36 H 4.781244 3.912901 5.460508 3.148462 5.238929 37 H 3.808011 4.619073 7.086372 3.872079 5.979051 38 H 5.253009 4.652698 6.454477 0.974781 2.466501 39 H 6.510142 4.509569 4.500989 2.339543 3.904081 40 H 6.938904 2.567968 2.615066 5.856487 5.289174 41 H 8.378458 5.202202 2.606783 4.760344 5.515454 42 H 5.880127 3.581385 6.336366 4.925458 2.134376 43 H 2.450388 6.837224 11.143028 6.251570 6.745136 44 H 8.050520 6.492045 7.348648 4.673080 3.142022 45 H 4.438201 8.707867 12.718014 7.117645 7.976031 46 H 4.944168 7.554789 10.288328 4.132713 6.186226 47 H 6.779792 10.881266 14.603825 8.601690 9.677764 48 H 7.139966 10.002538 12.562201 6.372020 8.282571 6 7 8 9 10 6 N 0.000000 7 N 5.143952 0.000000 8 N 6.984093 2.253920 0.000000 9 N 7.613426 10.775815 12.680926 0.000000 10 C 3.272440 3.018546 4.570098 10.446399 0.000000 11 C 2.509166 4.499430 6.011947 10.068267 1.572726 12 C 3.614289 2.452301 3.621582 10.482366 1.553427 13 C 4.718037 3.492085 4.556669 11.905510 1.544413 14 C 3.051523 5.447106 7.130871 10.132404 2.575248 15 C 1.297388 4.933744 6.525062 8.871520 2.581721 16 C 5.560386 4.385054 4.859279 12.989807 2.588519 17 C 5.554945 3.784895 4.911786 12.328228 2.560546 18 C 1.383184 6.054185 7.763257 6.851321 4.490148 19 C 6.889969 5.320414 5.459431 14.293307 3.881125 20 C 6.887329 4.822275 5.502544 13.685398 3.858319 21 C 6.079129 2.205693 1.326249 12.283620 3.662391 22 C 2.316277 6.536573 7.945473 7.753701 4.856633 23 C 7.435239 5.473640 5.733949 14.582163 4.342121 24 C 2.466431 6.778293 8.607409 5.377406 5.609854 25 C 6.440087 1.323719 1.358126 11.769781 4.195098 26 C 3.756653 7.925814 9.622938 4.811617 6.886035 27 C 2.853942 6.639131 8.661031 4.813111 5.702164 28 C 4.896063 8.798970 10.557674 3.489938 7.996199 29 C 4.240828 7.655295 9.685612 3.490085 6.998522 30 C 5.097339 8.683972 10.592789 2.566745 8.052429 31 C 6.491711 9.819689 11.730857 1.139251 9.372532 32 H 3.328928 5.016430 6.181829 10.939512 2.149017 33 H 2.988264 2.755990 4.135018 9.507435 2.166960 34 H 4.095871 3.318605 3.923941 11.155999 2.195771 35 H 2.854260 5.355604 7.270570 9.385383 2.856327 36 H 4.094676 5.597262 7.131134 11.117345 2.798176 37 H 3.254137 6.441849 8.078015 10.133802 3.518584 38 H 3.831897 1.960525 4.115740 9.799410 1.955370 39 H 5.345389 3.626392 5.119725 11.655488 2.728119 40 H 7.613712 6.152779 6.011460 15.117910 4.741308 41 H 7.628238 5.393516 6.093221 14.107763 4.724187 42 H 6.425189 3.234598 2.151927 12.871530 4.068707 43 H 3.358722 7.395850 8.674671 7.720116 5.873073 44 H 7.146371 2.103853 2.153638 11.938005 5.031812 45 H 4.116069 8.302369 9.832002 5.609686 7.160243 46 H 2.483250 5.941201 8.062680 5.626166 4.947008 47 H 5.857785 9.725192 11.394693 3.478272 8.963443 48 H 4.867930 7.822160 9.924896 3.478724 7.335301 11 12 13 14 15 11 C 0.000000 12 C 2.561358 0.000000 13 C 2.542058 2.548888 0.000000 14 C 1.539200 3.931068 3.090596 0.000000 15 C 1.512356 2.932270 3.901752 2.501478 0.000000 16 C 3.176254 3.129873 1.395655 3.833177 4.515160 17 C 3.587284 3.661336 1.399144 3.649802 4.950197 18 C 3.694869 4.497003 5.963273 4.306797 2.230845 19 C 4.454323 4.435624 2.456134 4.847410 5.850276 20 C 4.761391 4.832065 2.446777 4.698051 6.200907 21 C 4.966937 2.544105 3.747519 6.211052 5.466266 22 C 3.929301 4.629218 6.235874 4.773610 2.449236 23 C 5.082489 5.114140 2.797834 5.183333 6.549519 24 C 4.966364 5.626121 7.113418 5.367722 3.597947 25 C 5.710868 3.501689 4.361406 6.670292 6.189913 26 C 6.195774 6.741500 8.397876 6.652230 4.744309 27 C 5.260327 5.916827 7.160586 5.415963 4.145341 28 C 7.392821 7.880719 9.514750 7.732629 5.995108 29 C 6.625775 7.185655 8.438286 6.694356 5.532177 30 C 7.585300 8.082604 9.540283 7.758073 6.332359 31 C 8.960301 9.406430 10.844352 9.065450 7.742227 32 H 1.091193 2.832189 2.644339 2.146807 2.104725 33 H 2.799530 1.090383 3.484061 4.167476 2.589537 34 H 2.786627 1.087528 2.836564 4.261991 3.157361 35 H 2.178690 4.220210 3.556850 1.089199 2.780235 36 H 2.179426 4.272193 2.725145 1.091352 3.454249 37 H 2.166128 4.720349 4.033260 1.091948 2.712727 38 H 3.240712 2.428531 2.773114 3.814307 3.777326 39 H 3.784466 3.897650 2.135352 3.674197 4.989605 40 H 5.161591 5.118341 3.429871 5.618225 6.485031 41 H 5.641086 5.735752 3.428779 5.401221 7.055703 42 H 5.160882 2.881714 4.051975 6.489968 5.649921 43 H 4.959665 5.506564 7.233428 5.808418 3.506330 44 H 6.560744 4.484873 5.162978 7.393007 7.027890 45 H 6.377682 6.892109 8.647297 6.961071 4.872312 46 H 4.620570 5.351176 6.339457 4.655583 3.748934 47 H 8.326458 8.765681 10.486928 8.707022 6.886562 48 H 7.089467 7.632381 8.700369 7.018118 6.161263 16 17 18 19 20 16 C 0.000000 17 C 2.368537 0.000000 18 C 6.687824 6.883826 0.000000 19 C 1.385134 2.784573 8.044203 0.000000 20 C 2.755798 1.393034 8.214655 2.425379 0.000000 21 C 3.913644 4.442641 6.841448 4.704859 5.159083 22 C 6.693421 7.346061 1.372858 8.040162 8.606632 23 C 2.362259 2.383242 8.694890 1.384631 1.383731 24 C 7.974130 7.882241 1.474019 9.324445 9.247785 25 C 5.038380 4.500960 7.288367 5.744504 5.263664 26 C 9.174707 9.232808 2.513619 10.539350 10.595472 27 C 8.206133 7.698586 2.493127 9.508874 9.067425 28 C 10.381931 10.243836 3.785557 11.740566 11.620438 29 C 9.533691 8.879688 3.773158 10.821598 10.240142 30 C 10.551108 10.093097 4.284588 11.876931 11.466769 31 C 11.900714 11.318733 5.712075 13.213753 12.684366 32 H 2.756305 3.864551 4.312000 3.983059 4.832492 33 H 4.157749 4.518730 3.670660 5.493729 5.778005 34 H 2.910371 4.132452 4.833854 4.187918 5.130884 35 H 4.562360 3.852551 4.155869 5.573711 4.993769 36 H 3.365081 3.038860 5.375020 4.141629 3.869707 37 H 4.551131 4.655150 4.291192 5.508950 5.596082 38 H 4.064366 2.946863 4.991519 5.127214 4.271050 39 H 3.350707 1.081213 6.695716 3.865740 2.141263 40 H 2.152843 3.866250 8.685829 1.081740 3.410108 41 H 3.837995 2.163879 8.983507 3.400410 1.082251 42 H 3.855240 4.927134 7.105582 4.577656 5.526723 43 H 7.606505 8.382086 2.217519 8.941158 9.628299 44 H 5.926656 5.065197 7.994241 6.535039 5.741512 45 H 9.280002 9.605383 2.744748 10.646101 10.941915 46 H 7.468464 6.760764 2.688085 8.726054 8.116684 47 H 11.300208 11.263513 4.656207 12.667310 12.638854 48 H 9.885817 8.977561 4.638354 11.121346 10.306456 21 22 23 24 25 21 C 0.000000 22 C 6.887998 0.000000 23 C 5.248770 8.880074 0.000000 24 C 7.833256 2.540360 9.865631 0.000000 25 C 2.101817 7.698841 5.815883 7.981503 0.000000 26 C 8.841819 3.024315 11.157923 1.405796 9.065956 27 C 8.045296 3.785260 9.860107 1.404793 7.840510 28 C 9.887104 4.408903 12.278092 2.429870 9.899395 29 C 9.179311 4.965802 11.106949 2.430211 8.786011 30 C 10.047239 5.224216 12.262730 2.810662 9.777717 31 C 11.273794 6.627502 13.541596 4.238156 10.856002 32 H 5.019192 4.211912 4.848650 5.697876 6.111774 33 H 3.173771 3.868358 6.154289 4.705936 3.870471 34 H 2.649067 4.655866 5.121405 6.102006 4.152214 35 H 6.485712 4.917057 5.721977 4.968749 6.616994 36 H 6.267414 5.791359 4.325026 6.438631 6.716518 37 H 7.081875 4.619664 5.944478 5.356603 7.677014 38 H 3.729782 5.723827 5.172368 5.693651 3.202273 39 H 4.803747 7.347943 3.363898 7.527752 4.426275 40 H 5.213148 8.531110 2.161018 10.028668 6.486881 41 H 5.939107 9.478391 2.144720 9.922616 5.733305 42 H 1.078939 6.945112 5.349522 8.210410 3.158416 43 H 7.615028 1.078086 9.845348 2.947811 8.498283 44 H 3.144745 8.517852 6.422850 8.547160 1.079279 45 H 8.963171 2.724434 11.382415 2.165647 9.414822 46 H 7.486063 4.060422 8.977216 2.149668 7.173254 47 H 10.714431 5.062252 13.256648 3.409760 10.788661 48 H 9.531154 5.906362 11.276671 3.410266 8.914854 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385438 2.789959 0.000000 29 C 2.789883 1.387100 2.427409 0.000000 30 C 2.415173 2.415169 1.404690 1.402945 0.000000 31 C 3.720106 3.721001 2.454364 2.453764 1.427495 32 H 6.815613 6.165675 8.088195 7.547222 8.415924 33 H 5.764441 5.054114 6.878115 6.293001 7.113769 34 H 7.110548 6.592721 8.338294 7.900519 8.695566 35 H 6.316880 4.757982 7.263343 5.951182 7.113187 36 H 7.736488 6.421382 8.805592 7.670922 8.784075 37 H 6.530145 5.544162 7.629859 6.801858 7.755285 38 H 7.005315 5.385355 7.873378 6.467607 7.645097 39 H 8.910134 7.165439 9.815162 8.256245 9.530411 40 H 11.183212 10.321375 12.432180 11.660414 12.658762 41 H 11.297684 9.612388 12.252028 10.710601 11.991436 42 H 9.147993 8.582353 10.271599 9.770010 10.562521 43 H 2.913231 4.327001 4.249303 5.325133 5.300093 44 H 9.629046 8.259266 10.351473 9.085309 10.106963 45 H 1.082566 3.403696 2.126933 3.872321 3.387904 46 H 3.394051 1.081408 3.871353 2.141837 3.395698 47 H 2.144271 3.872659 1.082703 3.409024 2.159719 48 H 3.872731 2.146164 3.409224 1.082849 2.157926 31 32 33 34 35 31 C 0.000000 32 H 9.816595 0.000000 33 H 8.432554 3.253495 0.000000 34 H 10.057464 2.631401 1.772362 0.000000 35 H 8.355643 3.059546 4.297251 4.777999 0.000000 36 H 10.067526 2.486618 4.741344 4.552179 1.773681 37 H 9.065227 2.470726 4.859058 4.899197 1.770747 38 H 8.816001 4.054832 2.620473 3.476816 3.515533 39 H 10.688273 4.328050 4.566459 4.595446 3.560039 40 H 14.021621 4.507503 6.167346 4.668735 6.440815 41 H 13.148531 5.807486 6.630170 6.127544 5.548285 42 H 11.833735 4.989120 3.550883 2.550271 6.919617 43 H 6.632482 5.140087 4.710023 5.436321 5.970017 44 H 11.089492 7.044633 4.768602 5.203509 7.220880 45 H 4.579370 6.842826 5.930304 7.101162 6.785552 46 H 4.592897 5.614086 4.609074 6.121902 3.889288 47 H 2.678379 8.958856 7.743971 9.157539 8.284839 48 H 2.677620 8.078458 6.803639 8.440447 6.155811 36 37 38 39 40 36 H 0.000000 37 H 1.768048 0.000000 38 H 4.041065 4.841016 0.000000 39 H 3.207025 4.734067 2.461583 0.000000 40 H 4.936667 6.149803 6.103256 4.947415 0.000000 41 H 4.537741 6.299032 4.813731 2.486415 4.298411 42 H 6.530625 7.261218 4.556630 5.462313 4.874957 43 H 6.818804 5.573964 6.719864 8.406960 9.362940 44 H 7.413555 8.430702 3.729748 4.829849 7.312608 45 H 8.044043 6.755759 7.505247 9.394570 11.200886 46 H 5.595330 4.922831 4.513600 6.169106 9.592068 47 H 9.789036 8.548261 8.888184 10.862919 13.319816 48 H 7.916867 7.203602 6.575419 8.248410 12.018165 41 42 43 44 45 41 H 0.000000 42 H 6.395646 0.000000 43 H 10.519859 7.596992 0.000000 44 H 6.031956 4.172260 9.318841 0.000000 45 H 11.715625 9.146246 2.246008 10.058737 0.000000 46 H 8.612199 8.087957 4.808010 7.567763 4.299085 47 H 13.293486 11.049686 4.690835 11.246614 2.446039 48 H 10.674266 10.210017 6.345948 9.100175 4.955150 46 47 48 46 H 0.000000 47 H 4.954055 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2681100 0.0616655 0.0587552 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 3072.3143394360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000402 -0.000170 0.000233 Rot= 1.000000 0.000003 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1282 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2731 1511. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82406532 A.U. after 12 cycles NFock= 12 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 -0.000051578 -0.000061188 -0.000028610 2 9 0.000003020 -0.000005517 -0.000005192 3 9 -0.000017235 0.000061640 0.000014461 4 8 0.000332169 0.000066938 0.000197107 5 7 0.000832394 0.000563458 0.000525452 6 7 0.000016753 -0.000025639 0.000012565 7 7 0.000056554 0.000046809 0.000045391 8 7 -0.000053822 -0.000031041 -0.000033671 9 7 0.037807012 0.011865068 -0.016752378 10 6 -0.000424614 -0.000178626 0.000268589 11 6 0.000002226 0.000284587 -0.000305187 12 6 -0.000277577 -0.000199908 -0.000292647 13 6 0.000026622 -0.000023814 -0.000057058 14 6 0.000036600 -0.000104300 0.000091027 15 6 -0.000052746 -0.000130040 0.000116824 16 6 0.000004607 -0.000016483 0.000005254 17 6 -0.000008393 0.000056485 0.000020377 18 6 -0.000044840 0.000029507 0.000081121 19 6 -0.000019208 0.000081992 0.000021906 20 6 0.000034433 -0.000152310 -0.000036836 21 6 -0.000571165 -0.000396647 -0.000365786 22 6 -0.000022946 0.000225245 0.000001957 23 6 0.000008188 -0.000021798 -0.000006782 24 6 0.000199293 -0.000206863 -0.000138762 25 6 -0.000040339 -0.000023460 -0.000017802 26 6 -0.000247031 -0.000035368 0.000009564 27 6 -0.000200077 0.000132289 0.000222040 28 6 0.000074158 0.000122048 -0.000584603 29 6 0.000519542 0.000001658 0.000317179 30 6 -0.001133217 -0.000371068 0.000485198 31 6 -0.036878161 -0.011541192 0.016347599 32 1 0.000105580 -0.000109968 0.000027265 33 1 0.000033897 -0.000070419 -0.000155925 34 1 0.000129207 0.000114633 0.000111070 35 1 -0.000012792 0.000003494 -0.000012537 36 1 0.000005691 0.000060113 -0.000054773 37 1 -0.000037057 -0.000008727 0.000011796 38 1 -0.000248769 -0.000058600 -0.000171915 39 1 -0.000021741 0.000074850 0.000013741 40 1 0.000007090 -0.000035904 -0.000009943 41 1 -0.000005724 0.000023053 0.000005478 42 1 0.000116834 0.000073150 0.000080865 43 1 0.000016613 -0.000078574 -0.000025058 44 1 0.000012570 0.000008766 0.000012081 45 1 -0.000033196 0.000040011 0.000024845 46 1 -0.000004047 -0.000072862 -0.000006243 47 1 0.000018625 0.000021660 0.000016050 48 1 0.000006601 0.000002865 -0.000025092 ------------------------------------------------------------------- Cartesian Forces: Max 0.037807012 RMS 0.005011826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020316 RMS 0.002669731 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 ITU= 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)= 0.00316074 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33065 -0.00004 0.00000 -0.00004 -0.00004 3.33061 R2 3.25317 0.00006 0.00000 0.00007 0.00007 3.25324 R3 2.57931 -0.00000 0.00000 -0.00000 -0.00000 2.57931 R4 2.56433 0.00000 0.00000 0.00000 0.00000 2.56434 R5 2.68082 0.00002 0.00000 0.00003 0.00003 2.68085 R6 1.84207 -0.00000 0.00000 -0.00000 -0.00000 1.84207 R7 2.57200 0.00000 0.00000 0.00000 0.00000 2.57200 R8 2.75978 -0.00000 0.00000 -0.00000 -0.00000 2.75977 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50147 0.00000 0.00000 0.00000 0.00000 2.50147 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56648 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97202 -0.00003 0.00000 -0.00003 -0.00003 2.97199 R17 2.93555 0.00000 0.00000 0.00000 0.00000 2.93555 R18 2.91852 -0.00001 0.00000 -0.00001 -0.00001 2.91850 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90867 R20 2.85794 0.00001 0.00000 0.00002 0.00002 2.85795 R21 2.06206 0.00000 0.00000 0.00001 0.00001 2.06206 R22 2.06052 -0.00000 0.00000 -0.00000 -0.00000 2.06052 R23 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R26 2.05829 0.00000 0.00000 0.00000 0.00000 2.05829 R27 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R28 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R29 2.61752 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.63245 0.00000 0.00000 0.00000 0.00000 2.63245 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88728 0.00001 0.00000 0.00001 0.00001 1.88729 A3 2.10630 0.00002 0.00000 0.00002 0.00002 2.10633 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27035 -0.00001 0.00000 -0.00001 -0.00001 2.27034 A6 1.96554 0.00004 0.00000 0.00004 0.00004 1.96558 A7 1.79844 -0.00000 0.00000 -0.00000 -0.00000 1.79844 A8 1.79878 -0.00000 0.00000 -0.00000 -0.00000 1.79878 A9 1.87282 -0.00004 0.00000 -0.00004 -0.00004 1.87278 A10 1.90516 -0.00004 0.00000 -0.00004 -0.00004 1.90512 A11 1.92470 -0.00000 0.00000 -0.00000 -0.00000 1.92470 A12 1.92046 0.00002 0.00000 0.00003 0.00003 1.92049 A13 1.90716 0.00003 0.00000 0.00003 0.00003 1.90719 A14 1.93262 0.00002 0.00000 0.00002 0.00002 1.93264 A15 1.94935 0.00002 0.00000 0.00003 0.00003 1.94938 A16 1.98272 0.00002 0.00000 0.00002 0.00002 1.98274 A17 1.85249 0.00002 0.00000 0.00003 0.00003 1.85251 A18 1.92186 0.00002 0.00000 0.00002 0.00002 1.92187 A19 1.88837 -0.00003 0.00000 -0.00004 -0.00004 1.88834 A20 1.86337 -0.00006 0.00000 -0.00007 -0.00007 1.86331 A21 1.96182 0.00000 0.00000 0.00000 0.00000 1.96182 A22 1.88691 0.00002 0.00000 0.00002 0.00002 1.88693 A23 1.87075 -0.00001 0.00000 -0.00001 -0.00001 1.87073 A24 1.89952 -0.00001 0.00000 -0.00001 -0.00001 1.89951 A25 1.94198 0.00001 0.00000 0.00001 0.00001 1.94200 A26 1.90129 -0.00001 0.00000 -0.00002 -0.00002 1.90127 A27 2.15215 -0.00001 0.00000 -0.00002 -0.00002 2.15213 A28 2.10854 0.00001 0.00000 0.00002 0.00002 2.10856 A29 2.02244 0.00000 0.00000 0.00000 0.00000 2.02244 A30 1.93399 0.00001 0.00000 0.00001 0.00001 1.93400 A31 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A32 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A33 1.89998 -0.00003 0.00000 -0.00004 -0.00004 1.89994 A34 1.89460 0.00002 0.00000 0.00002 0.00002 1.89462 A35 1.88764 0.00001 0.00000 0.00002 0.00002 1.88766 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A38 2.20507 0.00001 0.00000 0.00002 0.00002 2.20509 A39 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A40 2.03224 0.00000 0.00000 0.00000 0.00000 2.03224 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13624 -0.00000 0.00000 -0.00000 -0.00000 2.13624 A43 2.06425 0.00001 0.00000 0.00001 0.00001 2.06426 A44 2.08266 -0.00000 0.00000 -0.00001 -0.00001 2.08265 A45 1.99617 -0.00004 0.00000 -0.00005 -0.00005 1.99611 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20435 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11284 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12741 -0.00000 0.00000 -0.00000 -0.00000 2.12741 A51 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92701 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 A61 2.08216 -0.00000 0.00000 -0.00000 -0.00000 2.08216 A62 2.13545 0.00000 0.00000 0.00000 0.00000 2.13545 A63 2.12167 0.00005 0.00000 0.00006 0.00006 2.12173 A64 2.09407 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99607 0.00000 0.00000 0.00000 0.00000 1.99607 A67 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A68 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11254 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06869 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A73 2.07889 -0.00002 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09283 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09665 0.00004 0.00000 0.00005 0.00005 2.09670 A83 2.09793 0.00004 0.00000 0.00004 0.00004 2.09798 A84 3.14116 0.00001 0.00000 0.00001 0.00001 3.14117 A85 3.14056 0.00006 0.00000 0.00006 0.00006 3.14062 D1 0.00859 0.00004 0.00000 0.00005 0.00005 0.00864 D2 3.11021 0.00007 0.00000 0.00008 0.00008 3.11029 D3 -0.00390 -0.00006 0.00000 -0.00006 -0.00006 -0.00397 D4 3.13497 0.00004 0.00000 0.00005 0.00005 3.13502 D5 -2.77200 -0.00017 0.00000 -0.00020 -0.00020 -2.77220 D6 -0.69129 -0.00019 0.00000 -0.00022 -0.00022 -0.69150 D7 1.43557 -0.00018 0.00000 -0.00021 -0.00021 1.43535 D8 -3.10683 -0.00016 0.00000 -0.00018 -0.00018 -3.10701 D9 -0.00914 0.00003 0.00000 0.00004 0.00004 -0.00910 D10 -0.98207 -0.00007 0.00000 -0.00008 -0.00008 -0.98216 D11 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0.00002 0.00000 0.00002 0.00002 1.11441 D48 -3.10079 -0.00001 0.00000 -0.00001 -0.00001 -3.10080 D49 0.05254 -0.00004 0.00000 -0.00005 -0.00005 0.05249 D50 1.12783 0.00002 0.00000 0.00002 0.00002 1.12785 D51 -2.00202 -0.00002 0.00000 -0.00002 -0.00002 -2.00204 D52 -0.99027 -0.00004 0.00000 -0.00005 -0.00005 -0.99032 D53 2.16307 -0.00007 0.00000 -0.00009 -0.00009 2.16298 D54 1.11844 0.00001 0.00000 0.00002 0.00002 1.11845 D55 -0.99185 0.00005 0.00000 0.00006 0.00006 -0.99180 D56 -3.07361 0.00004 0.00000 0.00004 0.00004 -3.07356 D57 -1.10153 -0.00004 0.00000 -0.00005 -0.00005 -1.10158 D58 3.07136 -0.00001 0.00000 -0.00001 -0.00001 3.07135 D59 0.98961 -0.00002 0.00000 -0.00002 -0.00002 0.98958 D60 -3.13206 0.00004 0.00000 0.00004 0.00004 -3.13201 D61 1.04084 0.00007 0.00000 0.00009 0.00009 1.04092 D62 -1.04092 0.00006 0.00000 0.00007 0.00007 -1.04085 D63 1.93143 -0.00006 0.00000 -0.00007 -0.00007 1.93136 D64 -1.25576 -0.00003 0.00000 -0.00004 -0.00004 -1.25579 D65 -2.15049 0.00000 0.00000 0.00000 0.00000 -2.15049 D66 0.94551 0.00003 0.00000 0.00003 0.00003 0.94554 D67 -0.10437 -0.00006 0.00000 -0.00007 -0.00007 -0.10445 D68 2.99163 -0.00004 0.00000 -0.00004 -0.00004 2.99158 D69 0.00707 -0.00002 0.00000 -0.00003 -0.00003 0.00704 D70 -3.13360 -0.00004 0.00000 -0.00005 -0.00005 -3.13365 D71 3.13746 0.00001 0.00000 0.00001 0.00001 3.13747 D72 -0.00321 -0.00001 0.00000 -0.00001 -0.00001 -0.00322 D73 3.13480 0.00001 0.00000 0.00001 0.00001 3.13481 D74 0.00277 -0.00002 0.00000 -0.00002 -0.00002 0.00275 D75 0.00412 -0.00002 0.00000 -0.00003 -0.00003 0.00409 D76 -3.12792 -0.00005 0.00000 -0.00005 -0.00005 -3.12797 D77 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13966 D78 0.00296 -0.00001 0.00000 -0.00001 -0.00001 0.00295 D79 0.00103 0.00002 0.00000 0.00003 0.00003 0.00105 D80 -3.13953 0.00001 0.00000 0.00001 0.00001 -3.13952 D81 -0.00287 0.00005 0.00000 0.00005 0.00005 -0.00282 D82 -3.13975 -0.00002 0.00000 -0.00002 -0.00002 -3.13977 D83 3.12907 0.00007 0.00000 0.00008 0.00008 3.12915 D84 -0.00782 0.00001 0.00000 0.00001 0.00001 -0.00781 D85 -0.00112 0.00006 0.00000 0.00007 0.00007 -0.00106 D86 -3.13969 -0.00005 0.00000 -0.00006 -0.00006 -3.13975 D87 3.14141 0.00007 0.00000 0.00008 0.00008 3.14149 D88 0.00285 -0.00004 0.00000 -0.00005 -0.00005 0.00280 D89 -3.10094 -0.00004 0.00000 -0.00004 -0.00004 -3.10098 D90 0.03878 0.00001 0.00000 0.00002 0.00002 0.03879 D91 0.03967 -0.00005 0.00000 -0.00006 -0.00006 0.03961 D92 -3.10380 0.00000 0.00000 0.00000 0.00000 -3.10380 D93 3.14061 0.00003 0.00000 0.00004 0.00004 3.14065 D94 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D95 -0.00203 0.00005 0.00000 0.00005 0.00005 -0.00198 D96 3.14098 0.00002 0.00000 0.00002 0.00002 3.14100 D97 -3.13970 -0.00007 0.00000 -0.00008 -0.00008 -3.13977 D98 0.00046 -0.00003 0.00000 -0.00004 -0.00004 0.00042 D99 -0.00276 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D100 3.13739 0.00003 0.00000 0.00003 0.00003 3.13742 D101 -3.14125 0.00002 0.00000 0.00002 0.00002 -3.14122 D102 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D103 0.00219 -0.00003 0.00000 -0.00004 -0.00004 0.00216 D104 -3.13573 -0.00005 0.00000 -0.00006 -0.00006 -3.13579 D105 3.14143 -0.00001 0.00000 -0.00001 -0.00001 3.14142 D106 0.00203 -0.00006 0.00000 -0.00007 -0.00007 0.00196 D107 -0.00198 0.00004 0.00000 0.00004 0.00004 -0.00193 D108 -3.14137 -0.00001 0.00000 -0.00001 -0.00001 -3.14139 D109 -0.00114 0.00001 0.00000 0.00001 0.00001 -0.00113 D110 -3.14051 -0.00001 0.00000 -0.00001 -0.00001 -3.14052 D111 3.13685 0.00003 0.00000 0.00003 0.00003 3.13689 D112 -0.00252 0.00001 0.00000 0.00001 0.00001 -0.00251 D113 0.00071 -0.00002 0.00000 -0.00003 -0.00003 0.00069 D114 -3.14027 -0.00003 0.00000 -0.00003 -0.00003 -3.14030 D115 3.14009 0.00003 0.00000 0.00003 0.00003 3.14013 D116 -0.00089 0.00003 0.00000 0.00003 0.00003 -0.00086 D117 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D118 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D119 3.13920 0.00002 0.00000 0.00003 0.00003 3.13923 D120 -0.00254 0.00002 0.00000 0.00002 0.00002 -0.00253 D121 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D122 -3.14105 0.00001 0.00000 0.00001 0.00001 -3.14104 D123 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D124 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044896 0.001800 NO RMS Displacement 0.003161 0.001200 NO Predicted change in Energy=-2.152564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748198 -1.720706 2.548902 2 9 0 -3.589979 -1.145078 1.744164 3 9 0 -7.059710 -1.216404 -1.413418 4 8 0 -0.923540 0.298991 -1.308084 5 7 0 -2.148476 2.078097 0.709151 6 7 0 1.556332 -1.009598 0.217005 7 7 0 -1.849869 2.793828 -0.409332 8 7 0 -3.394948 3.878947 0.821688 9 7 0 8.716671 0.921528 -1.620451 10 6 0 -1.592593 -0.203655 -0.162542 11 6 0 -0.892710 -1.555576 0.232288 12 6 0 -1.460235 0.822428 0.996238 13 6 0 -3.078272 -0.474249 -0.486157 14 6 0 -0.815928 -2.525864 -0.960096 15 6 0 0.478853 -1.371768 0.842433 16 6 0 -3.998223 -0.928899 0.459803 17 6 0 -3.576340 -0.283076 -1.779596 18 6 0 2.663920 -0.969806 1.044591 19 6 0 -5.331400 -1.185268 0.185010 20 6 0 -4.907957 -0.524450 -2.109872 21 6 0 -3.067373 2.746490 1.429286 22 6 0 2.411570 -1.325992 2.346187 23 6 0 -5.758674 -0.972449 -1.114740 24 6 0 3.967815 -0.567328 0.487066 25 6 0 -2.627074 3.859601 -0.298356 26 6 0 5.132822 -0.556925 1.273600 27 6 0 4.066950 -0.184212 -0.860737 28 6 0 6.352822 -0.176191 0.738366 29 6 0 5.283038 0.198628 -1.407552 30 6 0 6.437250 0.205743 -0.610506 31 6 0 7.692245 0.599414 -1.166939 32 1 0 -1.520733 -2.009172 1.000758 33 1 0 -0.403828 1.042855 1.152268 34 1 0 -1.879122 0.430346 1.920102 35 1 0 -0.188665 -2.117600 -1.751436 36 1 0 -1.810780 -2.721331 -1.363973 37 1 0 -0.388608 -3.476138 -0.633409 38 1 0 -1.098035 1.256295 -1.365658 39 1 0 -2.893685 0.056265 -2.546311 40 1 0 -6.003121 -1.535171 0.957357 41 1 0 -5.275548 -0.372641 -3.116400 42 1 0 -3.462269 2.379761 2.363992 43 1 0 3.090183 -1.376659 3.182357 44 1 0 -2.635409 4.639227 -1.044652 45 1 0 5.094244 -0.851287 2.314672 46 1 0 3.177349 -0.188101 -1.475592 47 1 0 7.241168 -0.174547 1.357332 48 1 0 5.343275 0.492513 -2.448032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449576 0.000000 3 F 8.770275 4.691955 0.000000 4 O 4.663714 4.302493 6.321399 0.000000 5 N 5.119209 3.679408 6.283252 2.955490 0.000000 6 N 2.568365 5.369831 8.771387 3.191875 4.847852 7 N 5.990168 4.814614 6.650759 2.808923 1.361045 8 N 7.176701 5.111734 6.662490 4.843539 2.193038 9 N 9.373444 12.924594 15.921928 9.665340 11.172113 10 C 3.890074 2.917422 5.699097 1.418645 2.505044 11 C 2.843685 3.119221 6.391813 2.411040 3.874006 12 C 3.708837 2.994375 6.427861 2.423206 1.460410 13 C 5.040547 2.384574 4.154811 2.432351 2.967786 14 C 3.925282 4.112779 6.395701 2.848242 5.075286 15 C 1.762481 4.173715 7.870383 3.063147 4.338455 16 C 5.245933 1.364911 3.600599 3.753240 3.539175 17 C 6.285245 3.627688 3.624783 2.756532 3.715884 18 C 2.548880 6.295345 10.032526 4.473790 5.706258 19 C 6.544937 2.337761 2.354356 4.884832 4.588604 20 C 7.424775 4.120175 2.365141 4.146865 4.725978 21 C 5.980632 3.939107 6.302717 4.251995 1.345256 22 C 1.721539 6.034380 10.190769 5.207420 5.921294 23 C 7.504768 3.592544 1.356988 5.003244 5.066156 24 C 3.993417 7.683381 11.208900 5.281896 6.667579 25 C 7.116120 5.490528 6.830626 4.074251 2.101877 26 C 4.712293 8.755262 12.502512 6.639067 7.763971 27 C 5.000056 8.144773 11.188093 5.033746 6.798096 28 C 6.088955 10.040402 13.623811 7.573586 8.795154 29 C 6.316814 9.511535 12.423597 6.208187 7.952373 30 C 6.786631 10.388190 13.595407 7.394359 8.886050 31 C 8.210372 11.781611 14.865333 8.622177 10.126501 32 H 2.761886 2.362433 6.094012 3.318886 4.145462 33 H 3.303788 3.910109 7.482497 2.622359 2.076506 34 H 3.453292 2.332370 6.376726 3.369210 2.062531 35 H 4.419066 4.973324 6.938131 2.564472 5.243970 36 H 4.781235 3.912881 5.460633 3.148438 5.238931 37 H 3.808014 4.619034 7.086495 3.872071 5.979057 38 H 5.253084 4.652673 6.454307 0.974779 2.466499 39 H 6.510156 4.509571 4.500988 2.339570 3.903995 40 H 6.938858 2.567975 2.615065 5.856493 5.289196 41 H 8.378451 5.202200 2.606782 4.760364 5.515391 42 H 5.880141 3.581199 6.335835 4.925332 2.134374 43 H 2.450413 6.837147 11.143031 6.251547 6.745045 44 H 8.050538 6.492063 7.348390 4.673065 3.142024 45 H 4.438340 8.707900 12.718119 7.117670 7.975963 46 H 4.944310 7.555089 10.288763 4.133112 6.186531 47 H 6.780051 10.881420 14.604027 8.601810 9.677807 48 H 7.140197 10.002962 12.562837 6.372591 8.283008 6 7 8 9 10 6 N 0.000000 7 N 5.143982 0.000000 8 N 6.984174 2.253922 0.000000 9 N 7.640415 10.799263 12.704396 0.000000 10 C 3.272512 3.018609 4.569992 10.472462 0.000000 11 C 2.509209 4.499460 6.011874 10.094993 1.572710 12 C 3.614305 2.452317 3.621586 10.508392 1.553427 13 C 4.718113 3.492163 4.556430 11.931282 1.544405 14 C 3.051597 5.447155 7.130757 10.158298 2.575259 15 C 1.297416 4.933766 6.525088 8.898688 2.581734 16 C 5.560445 4.385147 4.859041 13.016146 2.588503 17 C 5.555049 3.784926 4.911417 12.352915 2.560551 18 C 1.383197 6.054182 7.763373 6.878618 4.490218 19 C 6.890046 5.320480 5.459073 14.319448 3.881112 20 C 6.887434 4.822313 5.502103 13.709882 3.858320 21 C 6.079183 2.205691 1.326250 12.308333 3.662273 22 C 2.316237 6.536486 7.945510 7.780736 4.856612 23 C 7.435337 5.473682 5.733497 14.607481 4.342114 24 C 2.466533 6.778373 8.607648 5.404623 5.610026 25 C 6.440154 1.323721 1.358125 11.792403 4.195074 26 C 3.756672 7.925767 9.623100 4.837905 6.886110 27 C 2.854118 6.639370 8.661394 4.839394 5.702481 28 C 4.896193 8.798998 10.557941 3.515221 7.996376 29 C 4.241147 7.655708 9.686160 3.515358 6.999014 30 C 5.097567 8.684180 10.593192 2.593858 8.052742 31 C 6.492584 9.820456 11.731830 1.165709 9.373471 32 H 3.328926 5.016521 6.181803 10.966502 2.149027 33 H 2.988228 2.756000 4.135154 9.533424 2.166950 34 H 4.095892 3.318609 3.923912 11.182469 2.195783 35 H 2.854372 5.355648 7.270474 9.410551 2.856359 36 H 4.094748 5.597307 7.130945 11.142864 2.798166 37 H 3.254199 6.441891 8.077912 10.159715 3.518585 38 H 3.832070 1.960566 4.115652 9.823719 1.955385 39 H 5.345524 3.626359 5.119333 11.679309 2.728141 40 H 7.613782 6.152851 6.011126 15.144396 4.741293 41 H 7.628361 5.393517 6.092716 14.131346 4.724192 42 H 6.425237 3.234597 2.151928 12.896853 4.068550 43 H 3.358682 7.395762 8.674738 7.746354 5.873047 44 H 7.146446 2.103854 2.153636 11.959203 5.031807 45 H 4.116077 8.302275 9.832116 5.634717 7.160294 46 H 2.483433 5.941526 8.063093 5.651225 4.947393 47 H 5.857902 9.725188 11.394941 3.499383 8.963604 48 H 4.868234 7.822638 9.925500 3.499820 7.335829 11 12 13 14 15 11 C 0.000000 12 C 2.561368 0.000000 13 C 2.542069 2.548904 0.000000 14 C 1.539199 3.931086 3.090621 0.000000 15 C 1.512365 2.932272 3.901773 2.501501 0.000000 16 C 3.176272 3.129903 1.395657 3.833199 4.515169 17 C 3.587311 3.661324 1.399143 3.649870 4.950240 18 C 3.694939 4.497009 5.963349 4.306905 2.230910 19 C 4.454362 4.435635 2.456136 4.847469 5.850302 20 C 4.761422 4.832058 2.446776 4.698121 6.200949 21 C 4.966863 2.544098 3.747292 6.210947 5.466275 22 C 3.929318 4.629141 6.235864 4.773671 2.449237 23 C 5.082532 5.114136 2.797834 5.183411 6.549559 24 C 4.966512 5.626225 7.113590 5.367899 3.598092 25 C 5.710845 3.501700 4.361320 6.670256 6.189944 26 C 6.195859 6.741509 8.397955 6.652349 4.744397 27 C 5.260567 5.917048 7.160910 5.416244 4.145542 28 C 7.393007 7.880838 9.514927 7.732834 5.995311 29 C 6.626173 7.186033 8.438793 6.694808 5.532519 30 C 7.585569 8.082833 9.540597 7.758381 6.332619 31 C 8.961209 9.407283 10.845287 9.066375 7.743136 32 H 1.091196 2.832250 2.644396 2.146781 2.104684 33 H 2.799501 1.090380 3.484062 4.167452 2.589503 34 H 2.786685 1.087529 2.836607 4.262054 3.157378 35 H 2.178695 4.220233 3.556875 1.089200 2.780288 36 H 2.179424 4.272202 2.725156 1.091355 3.454268 37 H 2.166128 4.720361 4.033275 1.091946 2.712742 38 H 3.240711 2.428576 2.773020 3.814288 3.777428 39 H 3.784514 3.897619 2.135357 3.674308 4.989677 40 H 5.161632 5.118359 3.429874 5.618280 6.485052 41 H 5.641128 5.735730 3.428779 5.401317 7.055760 42 H 5.160783 2.881697 4.051689 6.489826 5.649917 43 H 4.959672 5.506488 7.233407 5.808467 3.506324 44 H 6.560728 4.484887 5.162914 7.392982 7.027928 45 H 6.377771 6.892082 8.647359 6.961210 4.872394 46 H 4.620846 5.351477 6.339846 4.655871 3.749159 47 H 8.326639 8.765772 10.487092 8.707236 6.886752 48 H 7.089873 7.632797 8.700922 7.018571 6.161600 16 17 18 19 20 16 C 0.000000 17 C 2.368539 0.000000 18 C 6.687884 6.883928 0.000000 19 C 1.385135 2.784576 8.044280 0.000000 20 C 2.755798 1.393035 8.214760 2.425380 0.000000 21 C 3.913420 4.442324 6.841532 4.704547 5.158724 22 C 6.693397 7.346075 1.372844 8.040154 8.606648 23 C 2.362259 2.383243 8.694987 1.384631 1.383731 24 C 7.974286 7.882438 1.474098 9.324617 9.247986 25 C 5.038312 4.500773 7.288436 5.744365 5.263451 26 C 9.174781 9.232903 2.513642 10.539440 10.595573 27 C 8.206424 7.698958 2.493176 9.509190 9.067803 28 C 10.382115 10.244014 3.785710 11.740762 11.620623 29 C 9.534157 8.880261 3.773331 10.822094 10.240726 30 C 10.551401 10.093448 4.284773 11.877242 11.467126 31 C 11.901642 11.319680 5.712913 13.214696 12.685317 32 H 2.756370 3.864620 4.312021 3.983145 4.832566 33 H 4.157763 4.518711 3.670623 5.493732 5.777990 34 H 2.910431 4.132467 4.833857 4.187957 5.130903 35 H 4.562381 3.852611 4.156012 5.573759 4.993828 36 H 3.365097 3.038919 5.375124 4.141691 3.869775 37 H 4.551139 4.655214 4.291306 5.509001 5.596152 38 H 4.064292 2.946693 4.991706 5.127102 4.270879 39 H 3.350712 1.081213 6.695847 3.865744 2.141261 40 H 2.152845 3.866254 8.685899 1.081740 3.410108 41 H 3.837995 2.163880 8.983630 3.400410 1.082251 42 H 3.854921 4.926767 7.105674 4.577232 5.526293 43 H 7.606464 8.382089 2.217493 8.941129 9.628301 44 H 5.926607 5.065033 7.994314 6.534920 5.741317 45 H 9.280060 9.605463 2.744746 10.646176 10.942003 46 H 7.468827 6.761195 2.688122 8.726440 8.117118 47 H 11.300376 11.263683 4.656334 12.667492 12.639033 48 H 9.886330 8.978189 4.638506 11.121896 10.307101 21 22 23 24 25 21 C 0.000000 22 C 6.888006 0.000000 23 C 5.248397 8.880083 0.000000 24 C 7.833456 2.540433 9.865824 0.000000 25 C 2.101815 7.698825 5.815678 7.981676 0.000000 26 C 8.841945 3.024421 11.158024 1.405698 9.066021 27 C 8.045607 3.785274 9.860462 1.404698 7.840833 28 C 9.887341 4.409150 12.278288 2.429897 9.899543 29 C 9.179794 4.965919 11.107500 2.430242 8.786519 30 C 10.047587 5.224399 12.263072 2.810767 9.778041 31 C 11.274737 6.628331 13.542551 4.238915 10.856870 32 H 5.019168 4.211878 4.848738 5.697978 6.111807 33 H 3.173891 3.868247 6.154279 4.706001 3.870555 34 H 2.649030 4.655782 5.121428 6.102100 4.152202 35 H 6.485624 4.917151 5.722041 4.968959 6.616965 36 H 6.267247 5.791416 4.325109 6.438807 6.716439 37 H 7.081778 4.619752 5.944556 5.356776 7.676982 38 H 3.729703 5.723925 5.172215 5.693946 3.202233 39 H 4.803420 7.347985 3.363898 7.527976 4.426031 40 H 5.212864 8.531097 2.161017 10.028831 6.486761 41 H 5.938710 9.478423 2.144719 9.922834 5.733033 42 H 1.078939 6.945135 5.349052 8.210624 3.158413 43 H 7.615058 1.078084 9.845338 2.947855 8.498283 44 H 3.144744 8.517840 6.422663 8.547335 1.079279 45 H 8.963253 2.724533 11.382503 2.165553 9.414836 46 H 7.486434 4.060444 8.977634 2.149576 7.173640 47 H 10.714646 5.062477 13.256834 3.409762 10.788783 48 H 9.531685 5.906470 11.277281 3.410272 8.915428 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385581 2.789696 0.000000 29 C 2.789624 1.387243 2.426910 0.000000 30 C 2.415171 2.415161 1.404441 1.402689 0.000000 31 C 3.720752 3.721639 2.454751 2.454140 1.428148 32 H 6.815663 6.165861 8.088359 7.547558 8.416146 33 H 5.764417 5.054279 6.878205 6.293317 7.113963 34 H 7.110558 6.592915 8.338423 7.900855 8.695773 35 H 6.317022 4.758318 7.263556 5.951697 7.113536 36 H 7.736605 6.421677 8.805792 7.671396 8.784388 37 H 6.530289 5.544407 7.630091 6.802261 7.755585 38 H 7.005500 5.385822 7.873641 6.468270 7.645550 39 H 8.910248 7.165851 9.815347 8.256866 9.530793 40 H 11.183300 10.321671 12.432382 11.660885 12.659060 41 H 11.297798 9.612794 12.252217 10.711221 11.991817 42 H 9.148152 8.582656 10.271883 9.770481 10.562882 43 H 2.913365 4.326963 4.249593 5.325167 5.300251 44 H 9.629107 8.259601 10.351603 9.085836 10.107294 45 H 1.082575 3.403460 2.127091 3.872069 3.387867 46 H 3.393812 1.081412 3.871096 2.141989 3.395650 47 H 2.144375 3.872412 1.082718 3.408535 2.159465 48 H 3.872487 2.146269 3.408736 1.082865 2.157665 31 32 33 34 35 31 C 0.000000 32 H 9.817464 0.000000 33 H 8.433372 3.253505 0.000000 34 H 10.058304 2.631518 1.772352 0.000000 35 H 8.356587 3.059531 4.297239 4.778061 0.000000 36 H 10.068449 2.486614 4.741316 4.552241 1.773662 37 H 9.066143 2.470668 4.859029 4.899252 1.770758 38 H 8.817030 4.054857 2.620578 3.476853 3.515530 39 H 10.689228 4.328131 4.566424 4.595446 3.560147 40 H 14.022558 4.507589 6.167357 4.668780 6.440860 41 H 13.149485 5.807568 6.630144 6.127549 5.548369 42 H 11.834708 4.989058 3.551008 2.550218 6.919501 43 H 6.633266 5.140038 4.709928 5.436225 5.970105 44 H 11.090333 7.044672 4.768679 5.203500 7.220859 45 H 4.579930 6.842879 5.930240 7.101134 6.785714 46 H 4.593445 5.614320 4.609309 6.122183 3.889615 47 H 2.678512 8.959012 7.744035 9.157636 8.285065 48 H 2.677739 8.078811 6.803986 8.440823 6.156322 36 37 38 39 40 36 H 0.000000 37 H 1.768058 0.000000 38 H 4.040980 4.841012 0.000000 39 H 3.207124 4.734181 2.461375 0.000000 40 H 4.936727 6.149850 6.103159 4.947419 0.000000 41 H 4.537837 6.299136 4.813538 2.486411 4.298410 42 H 6.530412 7.261085 4.556541 5.461959 4.874550 43 H 6.818849 5.574035 6.719975 8.406996 9.362902 44 H 7.413487 8.430680 3.729717 4.829619 7.312504 45 H 8.044181 6.755937 7.505402 9.394669 11.200960 46 H 5.595636 4.923058 4.514120 6.169571 9.592438 47 H 9.789247 8.548510 8.888436 10.863099 13.320002 48 H 7.917354 7.203994 6.576122 8.249090 12.018689 41 42 43 44 45 41 H 0.000000 42 H 6.395185 0.000000 43 H 10.519879 7.597042 0.000000 44 H 6.031691 4.172258 9.318845 0.000000 45 H 11.715726 9.146367 2.246142 10.058744 0.000000 46 H 8.612652 8.088316 4.807989 7.568154 4.298884 47 H 13.293671 11.049951 4.691105 11.246719 2.446172 48 H 10.674953 10.210529 6.345984 9.100775 4.954913 46 47 48 46 H 0.000000 47 H 4.953813 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2680053 0.0616156 0.0587087 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 3071.4240783154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000439 0.000152 -0.000200 Rot= 1.000000 -0.000006 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2676 1689. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1649 1445. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82461513 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000035442 -0.000042746 -0.000006541 2 9 0.000004983 -0.000005881 -0.000005682 3 9 -0.000012242 0.000060326 0.000015002 4 8 0.000329329 0.000057682 0.000200550 5 7 0.000829166 0.000557277 0.000523147 6 7 0.000000368 -0.000019483 -0.000011406 7 7 0.000059243 0.000046011 0.000042566 8 7 -0.000051155 -0.000034607 -0.000030635 9 7 -0.016953153 -0.005353428 0.007497533 10 6 -0.000414725 -0.000162309 0.000253887 11 6 -0.000003014 0.000271341 -0.000293535 12 6 -0.000282350 -0.000198144 -0.000286917 13 6 0.000024339 -0.000027976 -0.000052044 14 6 0.000042377 -0.000102281 0.000084665 15 6 0.000007498 -0.000103327 0.000053793 16 6 0.000002108 -0.000016451 0.000005657 17 6 -0.000007658 0.000055892 0.000018645 18 6 0.000007205 0.000061941 -0.000018315 19 6 -0.000017534 0.000080122 0.000021480 20 6 0.000035010 -0.000147059 -0.000035895 21 6 -0.000571231 -0.000390958 -0.000361854 22 6 -0.000053662 0.000193455 0.000067922 23 6 0.000004434 -0.000021065 -0.000006621 24 6 -0.000018324 -0.000267812 -0.000034458 25 6 -0.000039789 -0.000025678 -0.000018981 26 6 0.000106465 0.000037577 0.000000105 27 6 0.000033619 0.000235080 -0.000021308 28 6 -0.000021157 -0.000119506 0.000242897 29 6 -0.000229302 -0.000016777 -0.000148854 30 6 0.000512495 0.000143099 -0.000225897 31 6 0.016530008 0.005250443 -0.007304699 32 1 0.000102077 -0.000106326 0.000025711 33 1 0.000034602 -0.000065024 -0.000156950 34 1 0.000127473 0.000113756 0.000110860 35 1 -0.000010957 0.000003070 -0.000011136 36 1 0.000007463 0.000060878 -0.000049027 37 1 -0.000037492 -0.000009220 0.000010483 38 1 -0.000245147 -0.000054037 -0.000168905 39 1 -0.000021579 0.000072197 0.000012899 40 1 0.000007314 -0.000035149 -0.000009654 41 1 -0.000005114 0.000022487 0.000005532 42 1 0.000115574 0.000072720 0.000080444 43 1 0.000017557 -0.000079386 -0.000017050 44 1 0.000012411 0.000008333 0.000011840 45 1 0.000002168 0.000050564 0.000006557 46 1 0.000020118 -0.000061762 -0.000023853 47 1 -0.000013610 0.000019385 -0.000000492 48 1 -0.000001650 -0.000007242 0.000008534 ------------------------------------------------------------------- Cartesian Forces: Max 0.016953153 RMS 0.002251725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295090 RMS 0.001198229 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00315678 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 0.00001 0.00000 0.00004 0.00004 3.33064 R2 3.25324 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57931 -0.00000 0.00000 -0.00001 -0.00001 2.57930 R4 2.56434 -0.00000 0.00000 -0.00001 -0.00001 2.56433 R5 2.68085 0.00002 0.00000 0.00004 0.00004 2.68089 R6 1.84207 0.00000 0.00000 0.00000 0.00000 1.84207 R7 2.57200 0.00000 0.00000 0.00000 0.00000 2.57201 R8 2.75977 -0.00001 0.00000 -0.00002 -0.00002 2.75975 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50147 0.00000 0.00000 0.00000 0.00000 2.50147 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56648 -0.00000 0.00000 -0.00000 -0.00000 2.56648 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97199 -0.00002 0.00000 -0.00006 -0.00006 2.97193 R17 2.93555 0.00000 0.00000 0.00001 0.00001 2.93556 R18 2.91850 -0.00001 0.00000 -0.00004 -0.00004 2.91847 R19 2.90867 -0.00000 0.00000 -0.00000 -0.00000 2.90866 R20 2.85795 0.00000 0.00000 0.00000 0.00000 2.85796 R21 2.06206 0.00000 0.00000 0.00001 0.00001 2.06207 R22 2.06052 -0.00000 0.00000 -0.00000 -0.00000 2.06052 R23 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05829 0.00000 0.00000 0.00000 0.00000 2.05829 R27 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R28 2.06348 -0.00000 0.00000 -0.00001 -0.00001 2.06347 R29 2.61753 -0.00000 0.00000 -0.00001 -0.00001 2.61752 R30 2.63245 -0.00000 0.00000 -0.00000 -0.00000 2.63245 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61657 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69757 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88729 0.00000 0.00000 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3.12932 D84 -0.00781 0.00001 0.00000 0.00001 0.00001 -0.00780 D85 -0.00106 0.00005 0.00000 0.00014 0.00014 -0.00091 D86 -3.13975 -0.00005 0.00000 -0.00013 -0.00013 -3.13988 D87 3.14149 0.00007 0.00000 0.00017 0.00017 -3.14153 D88 0.00280 -0.00004 0.00000 -0.00010 -0.00010 0.00270 D89 -3.10098 -0.00004 0.00000 -0.00010 -0.00010 -3.10109 D90 0.03879 0.00001 0.00000 0.00003 0.00003 0.03882 D91 0.03961 -0.00005 0.00000 -0.00013 -0.00013 0.03948 D92 -3.10380 0.00000 0.00000 0.00000 0.00000 -3.10379 D93 3.14065 0.00003 0.00000 0.00008 0.00008 3.14073 D94 0.00044 0.00000 0.00000 0.00001 0.00001 0.00045 D95 -0.00198 0.00005 0.00000 0.00012 0.00012 -0.00186 D96 3.14100 0.00002 0.00000 0.00004 0.00004 3.14104 D97 -3.13977 -0.00006 0.00000 -0.00016 -0.00016 -3.13994 D98 0.00042 -0.00003 0.00000 -0.00009 -0.00009 0.00033 D99 -0.00277 -0.00000 0.00000 -0.00001 -0.00001 -0.00277 D100 3.13742 0.00003 0.00000 0.00007 0.00007 3.13750 D101 -3.14122 0.00002 0.00000 0.00005 0.00005 -3.14117 D102 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D103 0.00216 -0.00003 0.00000 -0.00008 -0.00008 0.00208 D104 -3.13579 -0.00005 0.00000 -0.00013 -0.00013 -3.13592 D105 3.14142 -0.00001 0.00000 -0.00003 -0.00003 3.14139 D106 0.00196 -0.00006 0.00000 -0.00016 -0.00016 0.00180 D107 -0.00193 0.00004 0.00000 0.00010 0.00010 -0.00184 D108 -3.14139 -0.00001 0.00000 -0.00003 -0.00003 -3.14142 D109 -0.00113 0.00001 0.00000 0.00002 0.00002 -0.00110 D110 -3.14052 -0.00001 0.00000 -0.00002 -0.00002 -3.14054 D111 3.13689 0.00003 0.00000 0.00008 0.00008 3.13696 D112 -0.00251 0.00001 0.00000 0.00003 0.00003 -0.00248 D113 0.00069 -0.00002 0.00000 -0.00006 -0.00006 0.00062 D114 -3.14030 -0.00002 0.00000 -0.00006 -0.00006 -3.14036 D115 3.14013 0.00003 0.00000 0.00007 0.00007 3.14019 D116 -0.00086 0.00003 0.00000 0.00007 0.00007 -0.00079 D117 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D118 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D119 3.13923 0.00002 0.00000 0.00006 0.00006 3.13929 D120 -0.00253 0.00002 0.00000 0.00004 0.00004 -0.00249 D121 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 D122 -3.14104 0.00001 0.00000 0.00003 0.00003 -3.14102 D123 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D124 -0.00006 0.00001 0.00000 0.00003 0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044439 0.001800 NO RMS Displacement 0.003157 0.001200 NO Predicted change in Energy=-7.276626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749043 -1.720620 2.548483 2 9 0 -3.589029 -1.145279 1.744179 3 9 0 -7.059325 -1.216058 -1.412799 4 8 0 -0.923064 0.299139 -1.308249 5 7 0 -2.147792 2.078161 0.709060 6 7 0 1.557023 -1.009386 0.216561 7 7 0 -1.849239 2.794003 -0.409369 8 7 0 -3.395069 3.878471 0.821291 9 7 0 8.693155 0.914514 -1.610569 10 6 0 -1.592020 -0.203593 -0.162659 11 6 0 -0.891971 -1.555460 0.231927 12 6 0 -1.459501 0.822518 0.996082 13 6 0 -3.077704 -0.474202 -0.486142 14 6 0 -0.815271 -2.525721 -0.960482 15 6 0 0.479620 -1.371644 0.842013 16 6 0 -3.997501 -0.928959 0.459918 17 6 0 -3.575976 -0.282858 -1.779475 18 6 0 2.664590 -0.969495 1.044148 19 6 0 -5.330733 -1.185244 0.185325 20 6 0 -4.907637 -0.524236 -2.109570 21 6 0 -3.067191 2.746135 1.428945 22 6 0 2.412308 -1.325619 2.345789 23 6 0 -5.758209 -0.972284 -1.114336 24 6 0 3.968389 -0.567029 0.486598 25 6 0 -2.626901 3.859462 -0.298557 26 6 0 5.133428 -0.556422 1.273259 27 6 0 4.067369 -0.183974 -0.861331 28 6 0 6.353309 -0.175676 0.738130 29 6 0 5.283238 0.198892 -1.408254 30 6 0 6.437636 0.206179 -0.611029 31 6 0 7.692008 0.599749 -1.167263 32 1 0 -1.519797 -2.009233 1.000462 33 1 0 -0.403067 1.042909 1.151968 34 1 0 -1.878253 0.430490 1.920035 35 1 0 -0.188146 -2.117406 -1.751907 36 1 0 -1.810163 -2.721166 -1.364274 37 1 0 -0.387895 -3.475989 -0.633866 38 1 0 -1.097927 1.256365 -1.366002 39 1 0 -2.893481 0.056677 -2.546246 40 1 0 -6.002338 -1.535217 0.957741 41 1 0 -5.275406 -0.372254 -3.116007 42 1 0 -3.462129 2.379256 2.363575 43 1 0 3.090965 -1.376303 3.181927 44 1 0 -2.635351 4.639107 -1.044831 45 1 0 5.094828 -0.850615 2.314368 46 1 0 3.177744 -0.188088 -1.476144 47 1 0 7.241625 -0.173840 1.357110 48 1 0 5.343407 0.492657 -2.448755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449359 0.000000 3 F 8.770230 4.691958 0.000000 4 O 4.663662 4.302445 6.321427 0.000000 5 N 5.119166 3.679566 6.283098 2.955404 0.000000 6 N 2.568374 5.369724 8.771486 3.191883 4.847799 7 N 5.990140 4.814830 6.650748 2.808937 1.361047 8 N 7.176815 5.111499 6.661243 4.843280 2.193037 9 N 9.346152 12.897641 15.897140 9.640630 11.147236 10 C 3.890018 2.917337 5.699066 1.418667 2.505030 11 C 2.843700 3.119179 6.391915 2.410943 3.874009 12 C 3.708795 2.994457 6.427793 2.423145 1.460399 13 C 5.040486 2.384561 4.154797 2.432363 2.967794 14 C 3.925316 4.112730 6.395937 2.848227 5.075304 15 C 1.762501 4.173614 7.870456 3.063114 4.338447 16 C 5.245809 1.364907 3.600591 3.753239 3.539246 17 C 6.285234 3.627682 3.624780 2.756577 3.715767 18 C 2.548829 6.295133 10.032542 4.473753 5.706094 19 C 6.544831 2.337767 2.354353 4.884844 4.588597 20 C 7.424743 4.120170 2.365136 4.146912 4.725874 21 C 5.980711 3.938882 6.301715 4.251741 1.345258 22 C 1.721500 6.034112 10.190722 5.207355 5.921074 23 C 7.504704 3.592544 1.356985 5.003273 5.066073 24 C 3.993285 7.683128 11.208899 5.281860 6.667397 25 C 7.116175 5.490528 6.829994 4.074118 2.101873 26 C 4.712152 8.754986 12.502529 6.639071 7.763731 27 C 4.999940 8.144521 11.188057 5.033642 6.797912 28 C 6.088680 10.040038 13.623789 7.573554 8.794847 29 C 6.316582 9.511138 12.423403 6.207917 7.952036 30 C 6.786395 10.387852 13.595350 7.394232 8.885748 31 C 8.209485 11.780638 14.864699 8.621468 10.125609 32 H 2.761757 2.362468 6.094204 3.318858 4.145610 33 H 3.303740 3.910145 7.482428 2.622262 2.076531 34 H 3.453246 2.332538 6.376708 3.369192 2.062506 35 H 4.419176 4.973295 6.938337 2.564494 5.243983 36 H 4.781243 3.912833 5.460898 3.148385 5.238917 37 H 3.808056 4.618936 7.086748 3.872053 5.979069 38 H 5.253278 4.652603 6.453939 0.974779 2.466465 39 H 6.510225 4.509572 4.500979 2.339651 3.903776 40 H 6.938731 2.567994 2.615061 5.856500 5.289222 41 H 8.378455 5.202196 2.606777 4.760424 5.515219 42 H 5.880234 3.580797 6.334595 4.925041 2.134376 43 H 2.450389 6.836872 11.142960 6.251497 6.744848 44 H 8.050600 6.492088 7.347782 4.672969 3.142021 45 H 4.438194 8.707544 12.718048 7.117606 7.975605 46 H 4.944174 7.554860 10.288747 4.133063 6.186463 47 H 6.779788 10.881020 14.603965 8.601744 9.677429 48 H 7.139970 10.002598 12.562670 6.372352 8.282734 6 7 8 9 10 6 N 0.000000 7 N 5.143946 0.000000 8 N 6.984273 2.253927 0.000000 9 N 7.613421 10.775779 12.681646 0.000000 10 C 3.272550 3.018710 4.569725 10.446598 0.000000 11 C 2.509184 4.499495 6.011694 10.068277 1.572677 12 C 3.614269 2.452334 3.621578 10.482342 1.553430 13 C 4.718147 3.492304 4.555861 11.905713 1.544387 14 C 3.051636 5.447227 7.130481 10.132521 2.575294 15 C 1.297389 4.933777 6.525133 8.871518 2.581744 16 C 5.560435 4.385332 4.858487 12.989922 2.588455 17 C 5.555149 3.784955 4.910537 12.328577 2.560558 18 C 1.383183 6.054030 7.763498 6.851321 4.490180 19 C 6.890072 5.320608 5.458247 14.293483 3.881071 20 C 6.887531 4.822364 5.501058 13.685778 3.858314 21 C 6.079241 2.205697 1.326248 12.284104 3.661998 22 C 2.316275 6.536281 7.945583 7.753709 4.856532 23 C 7.435407 5.473750 5.732443 14.582461 4.342085 24 C 2.466432 6.778207 8.607845 5.377406 5.609970 25 C 6.440206 1.323722 1.358124 11.770206 4.194980 26 C 3.756655 7.925542 9.623295 4.811629 6.886073 27 C 2.853944 6.639191 8.661562 4.813100 5.702386 28 C 4.896066 8.798724 10.558120 3.489954 7.996277 29 C 4.240829 7.655364 9.686236 3.490069 6.998761 30 C 5.097342 8.683881 10.593364 2.566746 8.052597 31 C 6.491712 9.819600 11.731481 1.139251 9.372714 32 H 3.328816 5.016696 6.181732 10.939386 2.149047 33 H 2.988119 2.755997 4.135437 9.507331 2.166938 34 H 4.095875 3.318608 3.923843 11.155900 2.195816 35 H 2.854503 5.355705 7.270230 9.385628 2.856441 36 H 4.094773 5.597362 7.130486 11.117487 2.798149 37 H 3.254237 6.441950 8.077665 10.133900 3.518598 38 H 3.832349 1.960598 4.115404 9.800100 1.955413 39 H 5.345706 3.626243 5.118399 11.655964 2.728191 40 H 7.613789 6.152997 6.010366 15.118033 4.741248 41 H 7.628501 5.393486 6.091522 14.108253 4.724197 42 H 6.425298 3.234602 2.151926 12.872071 4.068203 43 H 3.358720 7.395572 8.674900 7.720129 5.872977 44 H 7.146509 2.103852 2.153636 11.938497 5.031750 45 H 4.116074 8.301930 9.832186 5.609703 7.160184 46 H 2.483247 5.941500 8.063310 5.626150 4.947335 47 H 5.857789 9.724832 11.395069 3.478300 8.963474 48 H 4.867931 7.822368 9.925619 3.478696 7.335608 11 12 13 14 15 11 C 0.000000 12 C 2.561406 0.000000 13 C 2.542081 2.548932 0.000000 14 C 1.539198 3.931143 3.090685 0.000000 15 C 1.512367 2.932281 3.901789 2.501525 0.000000 16 C 3.176288 3.129951 1.395658 3.833246 4.515150 17 C 3.587359 3.661290 1.399141 3.650024 4.950305 18 C 3.694886 4.496859 5.963308 4.306950 2.230846 19 C 4.454418 4.435637 2.456133 4.847592 5.850315 20 C 4.761471 4.832025 2.446768 4.698276 6.201006 21 C 4.966705 2.544080 3.746764 6.210714 5.466302 22 C 3.929313 4.628942 6.235783 4.773777 2.449234 23 C 5.082597 5.114105 2.797824 5.183577 6.549603 24 C 4.966382 5.626046 7.113528 5.367860 3.597949 25 C 5.710760 3.501705 4.361084 6.670136 6.189979 26 C 6.195795 6.741291 8.397913 6.652425 4.744311 27 C 5.260346 5.916865 7.160801 5.416067 4.145345 28 C 7.392843 7.880541 9.514829 7.732822 5.995111 29 C 6.625794 7.185698 8.438524 6.694462 5.532181 30 C 7.585320 8.082540 9.540452 7.758225 6.332362 31 C 8.960321 9.406370 10.844538 9.065601 7.742230 32 H 1.091202 2.832397 2.644502 2.146723 2.104589 33 H 2.799468 1.090378 3.484066 4.167431 2.589454 34 H 2.786837 1.087534 2.836696 4.262218 3.157433 35 H 2.178704 4.220301 3.556941 1.089202 2.780377 36 H 2.179405 4.272229 2.725183 1.091355 3.454275 37 H 2.166131 4.720406 4.033314 1.091942 2.712760 38 H 3.240704 2.428662 2.772821 3.814252 3.777621 39 H 3.784610 3.897551 2.135369 3.674559 4.989811 40 H 5.161693 5.118375 3.429874 5.618393 6.485054 41 H 5.641200 5.735668 3.428771 5.401528 7.055850 42 H 5.160584 2.881665 4.051036 6.489531 5.649937 43 H 4.959675 5.506312 7.233326 5.808563 3.506329 44 H 6.560652 4.484897 5.162726 7.392873 7.027969 45 H 6.377705 6.891768 8.647244 6.961314 4.872314 46 H 4.620583 5.351379 6.339763 4.655599 3.748937 47 H 8.326481 8.765424 10.486962 8.707247 6.886565 48 H 7.089484 7.632514 8.700678 7.018182 6.161266 16 17 18 19 20 16 C 0.000000 17 C 2.368546 0.000000 18 C 6.687782 6.883965 0.000000 19 C 1.385132 2.784585 8.044210 0.000000 20 C 2.755797 1.393035 8.214792 2.425384 0.000000 21 C 3.912902 4.441579 6.841585 4.703824 5.157874 22 C 6.693244 7.346067 1.372858 8.040025 8.606628 23 C 2.362254 2.383245 8.694975 1.384633 1.383731 24 C 7.974153 7.882467 1.474019 9.324518 9.248013 25 C 5.038135 4.500297 7.288453 5.744033 5.262921 26 C 9.174649 9.232970 2.513619 10.539340 10.595638 27 C 8.206268 7.698928 2.493127 9.509067 9.067778 28 C 10.381913 10.244048 3.785557 11.740599 11.620662 29 C 9.533846 8.880065 3.773157 10.821816 10.240541 30 C 10.551188 10.093407 4.284588 11.877069 11.467099 31 C 11.900811 11.319067 5.712075 13.213913 12.684728 32 H 2.756483 3.864750 4.311851 3.983295 4.832698 33 H 4.157782 4.518669 3.670410 5.493720 5.777951 34 H 2.910542 4.132494 4.833690 4.188011 5.130925 35 H 4.562430 3.852755 4.156167 5.573868 4.993967 36 H 3.365135 3.039052 5.375152 4.141827 3.869924 37 H 4.551152 4.655359 4.291376 5.509105 5.596304 38 H 4.064131 2.946336 4.991975 5.126863 4.270518 39 H 3.350726 1.081213 6.695977 3.865754 2.141254 40 H 2.152846 3.866263 8.685802 1.081740 3.410110 41 H 3.837994 2.163879 8.983714 3.400413 1.082251 42 H 3.854195 4.925919 7.105752 4.576255 5.525286 43 H 7.606301 8.382078 2.217518 8.940980 9.628270 44 H 5.926473 5.064604 7.994350 6.534633 5.740824 45 H 9.279848 9.605454 2.744749 10.645991 10.941986 46 H 7.468693 6.761192 2.688084 8.726338 8.117118 47 H 11.300138 11.263683 4.656207 12.667289 12.639035 48 H 9.886048 8.978015 4.638354 11.121646 10.306940 21 22 23 24 25 21 C 0.000000 22 C 6.888011 0.000000 23 C 5.247523 8.880015 0.000000 24 C 7.833547 2.540362 9.865796 0.000000 25 C 2.101813 7.698783 5.815183 7.981738 0.000000 26 C 8.842017 3.024314 11.158015 1.405796 9.066054 27 C 8.045672 3.785261 9.860397 1.404793 7.840876 28 C 9.887367 4.408903 12.278236 2.429870 9.899557 29 C 9.179749 4.965804 11.107276 2.430211 8.786438 30 C 10.047617 5.224217 12.262982 2.810661 9.778034 31 C 11.274202 6.627504 13.541877 4.238156 10.856346 32 H 5.019119 4.211732 4.848894 5.697736 6.111850 33 H 3.174154 3.868006 6.154241 4.705767 3.870714 34 H 2.648953 4.655546 5.121449 6.101886 4.152165 35 H 6.485426 4.917357 5.722186 4.969040 6.616850 36 H 6.266863 5.791492 4.325289 6.438765 6.716211 37 H 7.081571 4.619910 5.944718 5.356743 7.676876 38 H 3.729497 5.724141 5.171889 5.694247 3.202079 39 H 4.802657 7.348071 3.363896 7.528108 4.425421 40 H 5.212207 8.530937 2.161018 10.028697 6.486481 41 H 5.937774 9.478453 2.144719 9.922925 5.732367 42 H 1.078939 6.945174 5.347959 8.210739 3.158411 43 H 7.615138 1.078086 9.845252 2.947812 8.498294 44 H 3.144741 8.517813 6.422210 8.547427 1.079279 45 H 8.963210 2.724431 11.382408 2.165647 9.414738 46 H 7.486549 4.060423 8.977590 2.149668 7.173790 47 H 10.714621 5.062251 13.256743 3.409760 10.788724 48 H 9.531678 5.906363 11.277083 3.410266 8.915410 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789958 0.000000 29 C 2.789884 1.387100 2.427409 0.000000 30 C 2.415173 2.415169 1.404690 1.402946 0.000000 31 C 3.720109 3.720998 2.454368 2.453760 1.427495 32 H 6.815459 6.165571 8.088049 7.547119 8.415800 33 H 5.764143 5.054049 6.877851 6.292945 7.113614 34 H 7.110273 6.592722 8.338042 7.900512 8.695436 35 H 6.317234 4.758223 7.263692 5.951417 7.113483 36 H 7.736675 6.421501 8.805787 7.671050 8.784243 37 H 6.530390 5.544229 7.630089 6.801924 7.755434 38 H 7.005832 5.386051 7.873946 6.468330 7.645756 39 H 8.910430 7.165911 9.815510 8.256753 9.530853 40 H 11.183152 10.321525 12.432160 11.660587 12.658849 41 H 11.297937 9.612827 12.252348 10.711096 11.991866 42 H 9.148257 8.582745 10.271931 9.770472 10.562949 43 H 2.913224 4.327002 4.249298 5.325134 5.300091 44 H 9.629174 8.259675 10.351671 9.085793 10.107331 45 H 1.082566 3.403697 2.126933 3.872322 3.387904 46 H 3.394051 1.081408 3.871353 2.141837 3.395699 47 H 2.144271 3.872659 1.082703 3.409024 2.159718 48 H 3.872731 2.146164 3.409224 1.082849 2.157927 31 32 33 34 35 31 C 0.000000 32 H 9.816474 0.000000 33 H 8.432406 3.253553 0.000000 34 H 10.057333 2.631797 1.772331 0.000000 35 H 8.355930 3.059499 4.297240 4.778222 0.000000 36 H 10.067698 2.486591 4.741271 4.552391 1.773620 37 H 9.065373 2.470547 4.858999 4.899404 1.770781 38 H 8.816666 4.054906 2.620795 3.476927 3.515531 39 H 10.688737 4.328294 4.566355 4.595443 3.560400 40 H 14.021728 4.507737 6.167357 4.668843 6.440961 41 H 13.149001 5.807720 6.630081 6.127542 5.548562 42 H 11.834198 4.988945 3.551292 2.550114 6.919258 43 H 6.632483 5.139895 4.709733 5.435991 5.970303 44 H 11.089894 7.044722 4.768822 5.203469 7.220751 45 H 4.579373 6.842661 5.929878 7.100745 6.785953 46 H 4.592894 5.614003 4.609179 6.122073 3.889412 47 H 2.678384 8.958704 7.743635 9.157198 8.285224 48 H 2.677614 8.078374 6.803672 8.440532 6.155981 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 4.040797 4.841007 0.000000 39 H 3.207343 4.734436 2.460943 0.000000 40 H 4.936857 6.149942 6.102947 4.947429 0.000000 41 H 4.538047 6.299362 4.813133 2.486398 4.298411 42 H 6.529943 7.260817 4.556323 5.461143 4.873616 43 H 6.818919 5.574175 6.720225 8.407080 9.362715 44 H 7.413272 8.430583 3.729580 4.829032 7.312262 45 H 8.044269 6.756102 7.505645 9.394776 11.200724 46 H 5.595374 4.922754 4.514414 6.169667 9.592312 47 H 9.789263 8.548552 8.888698 10.863227 13.319738 48 H 7.916964 7.203596 6.576199 8.248994 12.018421 41 42 43 44 45 41 H 0.000000 42 H 6.394106 0.000000 43 H 10.519898 7.597169 0.000000 44 H 6.031036 4.172256 9.318870 0.000000 45 H 11.715782 9.146366 2.245990 10.058675 0.000000 46 H 8.612712 8.088424 4.808015 7.568349 4.299085 47 H 13.293766 11.049961 4.690826 11.246708 2.446039 48 H 10.674853 10.210546 6.345951 9.100804 4.955151 46 47 48 46 H 0.000000 47 H 4.954055 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2681530 0.0616641 0.0587533 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 3072.3295103331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000403 -0.000168 0.000233 Rot= 1.000000 0.000004 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3350 3018. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 590. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82406774 A.U. after 12 cycles NFock= 12 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 -0.000054716 -0.000045306 -0.000024703 2 9 0.000002595 -0.000006030 -0.000004693 3 9 -0.000015643 0.000055031 0.000012865 4 8 0.000313954 0.000062211 0.000188674 5 7 0.000814939 0.000553247 0.000517587 6 7 0.000015860 -0.000022049 0.000013005 7 7 0.000058478 0.000047234 0.000046299 8 7 -0.000050059 -0.000028572 -0.000031316 9 7 0.037807557 0.011866063 -0.016750268 10 6 -0.000390664 -0.000158521 0.000232342 11 6 0.000002211 0.000242331 -0.000258865 12 6 -0.000282404 -0.000207592 -0.000273484 13 6 0.000022962 -0.000023461 -0.000045525 14 6 0.000031316 -0.000083510 0.000073929 15 6 -0.000048631 -0.000123000 0.000101974 16 6 0.000004438 -0.000015496 0.000004076 17 6 -0.000008218 0.000053942 0.000019590 18 6 -0.000044710 0.000027746 0.000080662 19 6 -0.000017768 0.000075076 0.000019703 20 6 0.000031207 -0.000138052 -0.000033743 21 6 -0.000560164 -0.000389260 -0.000359894 22 6 -0.000017640 0.000202057 -0.000003816 23 6 0.000006854 -0.000017269 -0.000005453 24 6 0.000194612 -0.000183060 -0.000132479 25 6 -0.000042784 -0.000025093 -0.000019613 26 6 -0.000246930 -0.000035788 0.000009449 27 6 -0.000196378 0.000112710 0.000216725 28 6 0.000073668 0.000125647 -0.000583505 29 6 0.000519273 0.000002805 0.000317739 30 6 -0.001134264 -0.000365131 0.000487004 31 6 -0.036877636 -0.011548867 0.016343196 32 1 0.000091071 -0.000098890 0.000020695 33 1 0.000033024 -0.000062927 -0.000159711 34 1 0.000127724 0.000110651 0.000108247 35 1 -0.000006418 0.000000544 -0.000008649 36 1 0.000005131 0.000054343 -0.000049945 37 1 -0.000036616 -0.000009348 0.000011004 38 1 -0.000236088 -0.000055846 -0.000163139 39 1 -0.000019648 0.000067122 0.000012112 40 1 0.000006882 -0.000033827 -0.000009177 41 1 -0.000005179 0.000020886 0.000004951 42 1 0.000113766 0.000071275 0.000078859 43 1 0.000015727 -0.000075416 -0.000024142 44 1 0.000011610 0.000008203 0.000011487 45 1 -0.000032473 0.000036263 0.000023803 46 1 -0.000005043 -0.000067545 -0.000004798 47 1 0.000018874 0.000020279 0.000015678 48 1 0.000006341 0.000004193 -0.000024735 ------------------------------------------------------------------- Cartesian Forces: Max 0.037807557 RMS 0.005011631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020255 RMS 0.002669687 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 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)= 0.00316046 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33064 -0.00004 0.00000 -0.00004 -0.00004 3.33060 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57930 -0.00000 0.00000 -0.00000 -0.00000 2.57930 R4 2.56433 0.00000 0.00000 0.00000 0.00000 2.56433 R5 2.68089 0.00002 0.00000 0.00002 0.00002 2.68091 R6 1.84207 -0.00000 0.00000 -0.00000 -0.00000 1.84206 R7 2.57201 0.00000 0.00000 0.00000 0.00000 2.57201 R8 2.75975 -0.00000 0.00000 -0.00000 -0.00000 2.75975 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50147 0.00000 0.00000 0.00000 0.00000 2.50148 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56648 -0.00000 0.00000 -0.00000 -0.00000 2.56648 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97193 -0.00002 0.00000 -0.00002 -0.00002 2.97190 R17 2.93556 0.00000 0.00000 0.00000 0.00000 2.93556 R18 2.91847 -0.00001 0.00000 -0.00001 -0.00001 2.91846 R19 2.90866 -0.00000 0.00000 -0.00000 -0.00000 2.90866 R20 2.85796 0.00001 0.00000 0.00001 0.00001 2.85797 R21 2.06207 0.00000 0.00000 0.00000 0.00000 2.06208 R22 2.06052 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R23 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05829 0.00000 0.00000 0.00000 0.00000 2.05829 R27 2.06236 0.00000 0.00000 0.00000 0.00000 2.06237 R28 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R29 2.61752 0.00000 0.00000 0.00000 0.00000 2.61752 R30 2.63245 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69757 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88730 0.00000 0.00000 0.00001 0.00001 1.88730 A3 2.10636 0.00002 0.00000 0.00002 0.00002 2.10638 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27032 -0.00001 0.00000 -0.00001 -0.00001 2.27032 A6 1.96554 0.00004 0.00000 0.00004 0.00004 1.96558 A7 1.79843 0.00000 0.00000 0.00000 0.00000 1.79843 A8 1.79878 -0.00000 0.00000 -0.00000 -0.00000 1.79877 A9 1.87268 -0.00003 0.00000 -0.00004 -0.00004 1.87265 A10 1.90502 -0.00003 0.00000 -0.00004 -0.00004 1.90499 A11 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A12 1.92056 0.00002 0.00000 0.00002 0.00002 1.92058 A13 1.90725 0.00002 0.00000 0.00003 0.00003 1.90728 A14 1.93269 0.00002 0.00000 0.00002 0.00002 1.93271 A15 1.94945 0.00002 0.00000 0.00002 0.00002 1.94947 A16 1.98279 0.00002 0.00000 0.00002 0.00002 1.98281 A17 1.85257 0.00002 0.00000 0.00002 0.00002 1.85260 A18 1.92190 0.00001 0.00000 0.00002 0.00002 1.92192 A19 1.88825 -0.00003 0.00000 -0.00003 -0.00003 1.88822 A20 1.86317 -0.00005 0.00000 -0.00006 -0.00006 1.86311 A21 1.96181 0.00000 0.00000 0.00000 0.00000 1.96181 A22 1.88698 0.00002 0.00000 0.00002 0.00002 1.88700 A23 1.87071 -0.00001 0.00000 -0.00001 -0.00001 1.87069 A24 1.89949 -0.00001 0.00000 -0.00001 -0.00001 1.89948 A25 1.94203 0.00001 0.00000 0.00001 0.00001 1.94205 A26 1.90124 -0.00001 0.00000 -0.00001 -0.00001 1.90122 A27 2.15209 -0.00001 0.00000 -0.00001 -0.00001 2.15207 A28 2.10859 0.00001 0.00000 0.00001 0.00001 2.10861 A29 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A30 1.93401 0.00000 0.00000 0.00001 0.00001 1.93402 A31 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A32 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A33 1.89987 -0.00003 0.00000 -0.00003 -0.00003 1.89984 A34 1.89466 0.00001 0.00000 0.00002 0.00002 1.89467 A35 1.88769 0.00001 0.00000 0.00001 0.00001 1.88770 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A38 2.20508 0.00001 0.00000 0.00002 0.00002 2.20510 A39 2.08543 -0.00000 0.00000 -0.00000 -0.00000 2.08543 A40 2.03226 0.00000 0.00000 0.00000 0.00000 2.03226 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13623 -0.00000 0.00000 -0.00000 -0.00000 2.13623 A43 2.06428 0.00001 0.00000 0.00001 0.00001 2.06428 A44 2.08264 -0.00000 0.00000 -0.00001 -0.00001 2.08264 A45 1.99616 -0.00004 0.00000 -0.00005 -0.00005 1.99611 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20433 0.00002 0.00000 0.00002 0.00002 2.20436 A48 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11286 A50 2.12741 -0.00000 0.00000 -0.00000 -0.00000 2.12741 A51 2.06381 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92593 0.00000 0.00000 0.00000 0.00000 1.92594 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13546 0.00000 0.00000 0.00000 0.00000 2.13546 A63 2.12167 0.00005 0.00000 0.00006 0.00006 2.12173 A64 2.09407 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99608 0.00000 0.00000 0.00000 0.00000 1.99608 A67 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A68 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15989 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06869 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09283 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09665 0.00004 0.00000 0.00005 0.00005 2.09670 A83 2.09793 0.00004 0.00000 0.00004 0.00004 2.09797 A84 3.14118 0.00001 0.00000 0.00001 0.00001 3.14120 A85 3.14074 0.00004 0.00000 0.00005 0.00005 3.14079 D1 0.00875 0.00004 0.00000 0.00004 0.00004 0.00879 D2 3.11045 0.00006 0.00000 0.00007 0.00007 3.11052 D3 -0.00410 -0.00005 0.00000 -0.00005 -0.00005 -0.00416 D4 3.13513 0.00004 0.00000 0.00005 0.00005 3.13518 D5 -2.77264 -0.00016 0.00000 -0.00019 -0.00019 -2.77283 D6 -0.69197 -0.00018 0.00000 -0.00020 -0.00020 -0.69217 D7 1.43489 -0.00017 0.00000 -0.00020 -0.00020 1.43469 D8 -3.10742 -0.00016 0.00000 -0.00018 -0.00018 -3.10761 D9 -0.00901 0.00003 0.00000 0.00004 0.00004 -0.00897 D10 -0.98233 -0.00007 0.00000 -0.00008 -0.00008 -0.98241 D11 1.11465 -0.00007 0.00000 -0.00008 -0.00008 1.11457 D12 -3.12143 -0.00008 0.00000 -0.00009 -0.00009 -3.12152 D13 2.21257 -0.00030 0.00000 -0.00035 -0.00035 2.21222 D14 -1.97363 -0.00030 0.00000 -0.00035 -0.00035 -1.97398 D15 0.07348 -0.00031 0.00000 -0.00036 -0.00036 0.07311 D16 0.00652 -0.00003 0.00000 -0.00004 -0.00004 0.00648 D17 -3.13869 0.00001 0.00000 0.00001 0.00001 -3.13868 D18 3.09958 0.00018 0.00000 0.00021 0.00021 3.09979 D19 -0.04564 0.00023 0.00000 0.00026 0.00026 -0.04538 D20 -0.01084 -0.00002 0.00000 -0.00002 -0.00002 -0.01086 D21 -3.10969 -0.00004 0.00000 -0.00005 -0.00005 -3.10973 D22 0.00772 -0.00002 0.00000 -0.00003 -0.00003 0.00770 D23 -3.13478 -0.00003 0.00000 -0.00004 -0.00004 -3.13481 D24 0.00885 -0.00002 0.00000 -0.00002 -0.00002 0.00882 D25 -3.13460 -0.00002 0.00000 -0.00003 -0.00003 -3.13462 D26 -0.00103 0.00002 0.00000 0.00002 0.00002 -0.00101 D27 -3.13884 -0.00003 0.00000 -0.00003 -0.00003 -3.13887 D28 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D29 3.13835 0.00000 0.00000 0.00001 0.00001 3.13836 D30 -0.92262 -0.00002 0.00000 -0.00003 -0.00003 -0.92264 D31 1.26423 0.00003 0.00000 0.00003 0.00003 1.26427 D32 -2.97695 -0.00001 0.00000 -0.00001 -0.00001 -2.97696 D33 -2.99328 0.00002 0.00000 0.00003 0.00003 -2.99325 D34 -0.80643 0.00007 0.00000 0.00009 0.00009 -0.80634 D35 1.23557 0.00004 0.00000 0.00004 0.00004 1.23562 D36 1.16425 -0.00002 0.00000 -0.00003 -0.00003 1.16422 D37 -2.93209 0.00002 0.00000 0.00003 0.00003 -2.93206 D38 -0.89009 -0.00001 0.00000 -0.00001 -0.00001 -0.89010 D39 1.13815 0.00001 0.00000 0.00001 0.00001 1.13816 D40 -0.95158 -0.00001 0.00000 -0.00001 -0.00001 -0.95159 D41 -3.04671 0.00000 0.00000 0.00000 0.00000 -3.04671 D42 -3.09434 -0.00004 0.00000 -0.00004 -0.00004 -3.09438 D43 1.09912 -0.00005 0.00000 -0.00006 -0.00006 1.09906 D44 -0.99602 -0.00004 0.00000 -0.00005 -0.00005 -0.99607 D45 -0.98388 0.00002 0.00000 0.00002 0.00002 -0.98386 D46 -3.07360 0.00000 0.00000 0.00000 0.00000 -3.07360 D47 1.11444 0.00001 0.00000 0.00001 0.00001 1.11446 D48 -3.10083 -0.00001 0.00000 -0.00001 -0.00001 -3.10085 D49 0.05238 -0.00004 0.00000 -0.00005 -0.00005 0.05233 D50 1.12790 0.00001 0.00000 0.00001 0.00001 1.12791 D51 -2.00207 -0.00002 0.00000 -0.00002 -0.00002 -2.00210 D52 -0.99043 -0.00004 0.00000 -0.00004 -0.00004 -0.99047 D53 2.16278 -0.00007 0.00000 -0.00008 -0.00008 2.16271 D54 1.11848 0.00002 0.00000 0.00002 0.00002 1.11850 D55 -0.99167 0.00005 0.00000 0.00006 0.00006 -0.99162 D56 -3.07347 0.00004 0.00000 0.00004 0.00004 -3.07343 D57 -1.10169 -0.00003 0.00000 -0.00004 -0.00004 -1.10173 D58 3.07134 -0.00000 0.00000 -0.00000 -0.00000 3.07134 D59 0.98954 -0.00001 0.00000 -0.00002 -0.00002 0.98953 D60 -3.13192 0.00003 0.00000 0.00004 0.00004 -3.13188 D61 1.04111 0.00006 0.00000 0.00007 0.00007 1.04118 D62 -1.04069 0.00005 0.00000 0.00006 0.00006 -1.04063 D63 1.93121 -0.00006 0.00000 -0.00007 -0.00007 1.93115 D64 -1.25588 -0.00003 0.00000 -0.00004 -0.00004 -1.25592 D65 -2.15049 -0.00000 0.00000 -0.00001 -0.00001 -2.15049 D66 0.94561 0.00002 0.00000 0.00002 0.00002 0.94563 D67 -0.10460 -0.00006 0.00000 -0.00007 -0.00007 -0.10467 D68 2.99149 -0.00003 0.00000 -0.00004 -0.00004 2.99145 D69 0.00698 -0.00002 0.00000 -0.00003 -0.00003 0.00696 D70 -3.13375 -0.00004 0.00000 -0.00005 -0.00005 -3.13380 D71 3.13748 0.00001 0.00000 0.00001 0.00001 3.13749 D72 -0.00325 -0.00001 0.00000 -0.00001 -0.00001 -0.00327 D73 3.13483 0.00001 0.00000 0.00001 0.00001 3.13484 D74 0.00271 -0.00001 0.00000 -0.00002 -0.00002 0.00269 D75 0.00403 -0.00002 0.00000 -0.00002 -0.00002 0.00401 D76 -3.12809 -0.00004 0.00000 -0.00005 -0.00005 -3.12814 D77 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D78 0.00293 -0.00001 0.00000 -0.00001 -0.00001 0.00292 D79 0.00111 0.00002 0.00000 0.00002 0.00002 0.00113 D80 -3.13949 0.00001 0.00000 0.00001 0.00001 -3.13949 D81 -0.00270 0.00004 0.00000 0.00005 0.00005 -0.00266 D82 -3.13982 -0.00002 0.00000 -0.00002 -0.00002 -3.13984 D83 3.12932 0.00006 0.00000 0.00007 0.00007 3.12940 D84 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00779 D85 -0.00091 0.00005 0.00000 0.00006 0.00006 -0.00086 D86 -3.13988 -0.00005 0.00000 -0.00006 -0.00006 -3.13993 D87 -3.14153 0.00006 0.00000 0.00007 0.00007 -3.14146 D88 0.00270 -0.00004 0.00000 -0.00004 -0.00004 0.00265 D89 -3.10109 -0.00004 0.00000 -0.00004 -0.00004 -3.10113 D90 0.03882 0.00001 0.00000 0.00001 0.00001 0.03884 D91 0.03948 -0.00005 0.00000 -0.00006 -0.00006 0.03942 D92 -3.10379 -0.00000 0.00000 -0.00000 -0.00000 -3.10380 D93 3.14073 0.00003 0.00000 0.00003 0.00003 3.14077 D94 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D95 -0.00186 0.00004 0.00000 0.00005 0.00005 -0.00181 D96 3.14104 0.00001 0.00000 0.00002 0.00002 3.14106 D97 -3.13994 -0.00006 0.00000 -0.00007 -0.00007 -3.14001 D98 0.00033 -0.00003 0.00000 -0.00004 -0.00004 0.00030 D99 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D100 3.13750 0.00003 0.00000 0.00003 0.00003 3.13753 D101 -3.14117 0.00002 0.00000 0.00002 0.00002 -3.14115 D102 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D103 0.00208 -0.00003 0.00000 -0.00003 -0.00003 0.00205 D104 -3.13592 -0.00005 0.00000 -0.00005 -0.00005 -3.13597 D105 3.14139 -0.00001 0.00000 -0.00001 -0.00001 3.14137 D106 0.00180 -0.00006 0.00000 -0.00007 -0.00007 0.00174 D107 -0.00184 0.00003 0.00000 0.00004 0.00004 -0.00180 D108 -3.14142 -0.00001 0.00000 -0.00001 -0.00001 -3.14143 D109 -0.00110 0.00001 0.00000 0.00001 0.00001 -0.00109 D110 -3.14054 -0.00001 0.00000 -0.00001 -0.00001 -3.14055 D111 3.13696 0.00003 0.00000 0.00003 0.00003 3.13699 D112 -0.00248 0.00001 0.00000 0.00001 0.00001 -0.00247 D113 0.00062 -0.00002 0.00000 -0.00003 -0.00003 0.00060 D114 -3.14036 -0.00002 0.00000 -0.00003 -0.00003 -3.14039 D115 3.14019 0.00002 0.00000 0.00003 0.00003 3.14022 D116 -0.00079 0.00002 0.00000 0.00003 0.00003 -0.00076 D117 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D118 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D119 3.13929 0.00002 0.00000 0.00003 0.00003 3.13931 D120 -0.00249 0.00002 0.00000 0.00002 0.00002 -0.00247 D121 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D122 -3.14102 0.00001 0.00000 0.00001 0.00001 -3.14101 D123 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D124 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044891 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.128879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748229 -1.720842 2.548726 2 9 0 -3.589700 -1.145344 1.744207 3 9 0 -7.059935 -1.215673 -1.412851 4 8 0 -0.923534 0.298998 -1.308070 5 7 0 -2.148230 2.078099 0.709151 6 7 0 1.556466 -1.009653 0.216892 7 7 0 -1.849551 2.793968 -0.409229 8 7 0 -3.395746 3.878263 0.821127 9 7 0 8.716910 0.921352 -1.620260 10 6 0 -1.592586 -0.203710 -0.162512 11 6 0 -0.892600 -1.555598 0.232062 12 6 0 -1.460032 0.822414 0.996214 13 6 0 -3.078265 -0.474222 -0.486074 14 6 0 -0.815899 -2.525866 -0.960341 15 6 0 0.478963 -1.371868 0.842255 16 6 0 -3.998123 -0.928946 0.459945 17 6 0 -3.576487 -0.282785 -1.779411 18 6 0 2.663993 -0.969772 1.044554 19 6 0 -5.331372 -1.185102 0.185311 20 6 0 -4.908153 -0.524072 -2.109556 21 6 0 -3.067867 2.745956 1.428839 22 6 0 2.411548 -1.325833 2.346166 23 6 0 -5.758793 -0.972065 -1.114356 24 6 0 3.967937 -0.567387 0.487074 25 6 0 -2.627350 3.859344 -0.298563 26 6 0 5.132854 -0.556738 1.273737 27 6 0 4.067168 -0.184395 -0.860756 28 6 0 6.352884 -0.176010 0.738566 29 6 0 5.283292 0.198407 -1.407518 30 6 0 6.437425 0.205708 -0.610359 31 6 0 7.692447 0.599382 -1.166731 32 1 0 -1.520451 -2.009387 1.000571 33 1 0 -0.403586 1.042713 1.152131 34 1 0 -1.878839 0.430446 1.920170 35 1 0 -0.188725 -2.117587 -1.751747 36 1 0 -1.810784 -2.721236 -1.364191 37 1 0 -0.388602 -3.476160 -0.633702 38 1 0 -1.098482 1.256200 -1.365931 39 1 0 -2.893961 0.056772 -2.546145 40 1 0 -6.003028 -1.535048 0.957695 41 1 0 -5.275890 -0.372001 -3.115991 42 1 0 -3.462934 2.379041 2.363400 43 1 0 3.090132 -1.376564 3.182356 44 1 0 -2.635729 4.638996 -1.044832 45 1 0 5.094171 -0.850836 2.314880 46 1 0 3.177643 -0.188513 -1.475721 47 1 0 7.241154 -0.174147 1.357639 48 1 0 5.343618 0.492117 -2.448042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449278 0.000000 3 F 8.770217 4.691960 0.000000 4 O 4.663627 4.302437 6.321442 0.000000 5 N 5.119127 3.679641 6.283046 2.955379 0.000000 6 N 2.568362 5.369742 8.771594 3.191939 4.847814 7 N 5.990113 4.814933 6.650757 2.808968 1.361048 8 N 7.176845 5.111391 6.660715 4.843187 2.193041 9 N 9.373447 12.924532 15.922271 9.665554 11.172085 10 C 3.889976 2.917313 5.699063 1.418679 2.505032 11 C 2.843687 3.119173 6.391972 2.410911 3.874013 12 C 3.708754 2.994503 6.427776 2.423122 1.460399 13 C 5.040449 2.384559 4.154799 2.432368 2.967806 14 C 3.925317 4.112711 6.396042 2.848220 5.075313 15 C 1.762478 4.173590 7.870507 3.063117 4.338448 16 C 5.245756 1.364905 3.600593 3.753242 3.539283 17 C 6.285216 3.627681 3.624783 2.756592 3.715728 18 C 2.548880 6.295158 10.032650 4.473809 5.706093 19 C 6.544791 2.337768 2.354355 4.884852 4.588603 20 C 7.424723 4.120169 2.365137 4.146929 4.725841 21 C 5.980720 3.938779 6.301294 4.251640 1.345257 22 C 1.721538 6.034062 10.190747 5.207330 5.920992 23 C 7.504677 3.592545 1.356986 5.003285 5.066049 24 C 3.993417 7.683247 11.209100 5.282011 6.667488 25 C 7.116183 5.490531 6.829732 4.074084 2.101875 26 C 4.712289 8.755041 12.502642 6.639115 7.763717 27 C 5.000059 8.144745 11.188420 5.033970 6.798136 28 C 6.088953 10.040214 13.623994 7.573679 8.794931 29 C 6.316816 9.511520 12.423964 6.208437 7.952424 30 C 6.786631 10.388097 13.595699 7.394540 8.885968 31 C 8.210372 11.781531 14.865657 8.622374 10.126424 32 H 2.761693 2.362490 6.094298 3.318851 4.145669 33 H 3.303693 3.910175 7.482407 2.622222 2.076544 34 H 3.453202 2.332621 6.376715 3.369187 2.062497 35 H 4.419203 4.973287 6.938430 2.564502 5.243992 36 H 4.781240 3.912815 5.461013 3.148361 5.238915 37 H 3.808066 4.618894 7.086858 3.872046 5.979075 38 H 5.253347 4.652583 6.453779 0.974777 2.466465 39 H 6.510235 4.509574 4.500979 2.339676 3.903694 40 H 6.938686 2.568000 2.615060 5.856507 5.289241 41 H 8.378448 5.202194 2.606777 4.760443 5.515157 42 H 5.880245 3.580608 6.334070 4.924919 2.134374 43 H 2.450413 6.836804 11.142965 6.251476 6.744766 44 H 8.050612 6.492101 7.347528 4.672953 3.142022 45 H 4.438333 8.707584 12.718151 7.117630 7.975549 46 H 4.944316 7.555157 10.289169 4.133452 6.186770 47 H 6.780047 10.881179 14.604162 8.601860 9.677483 48 H 7.140201 10.003019 12.563291 6.372913 8.283175 6 7 8 9 10 6 N 0.000000 7 N 5.143978 0.000000 8 N 6.984356 2.253928 0.000000 9 N 7.640410 10.799230 12.705122 0.000000 10 C 3.272617 3.018769 4.569621 10.472655 0.000000 11 C 2.509225 4.499526 6.011621 10.095002 1.572664 12 C 3.614287 2.452349 3.621582 10.508371 1.553431 13 C 4.718218 3.492379 4.555623 11.931478 1.544381 14 C 3.051704 5.447274 7.130365 10.158408 2.575303 15 C 1.297417 4.933799 6.525159 8.898686 2.581757 16 C 5.560490 4.385421 4.858248 13.016256 2.588442 17 C 5.555247 3.784986 4.910172 12.353255 2.560562 18 C 1.383196 6.054031 7.763620 6.878618 4.490248 19 C 6.890144 5.320672 5.457891 14.319618 3.881060 20 C 6.887630 4.822401 5.500621 13.710252 3.858315 21 C 6.079299 2.205696 1.326250 12.308824 3.661882 22 C 2.316235 6.536201 7.945629 7.780744 4.856513 23 C 7.435500 5.473791 5.731996 14.607771 4.342080 24 C 2.466534 6.778290 8.608090 5.404623 5.610137 25 C 6.440275 1.323724 1.358123 11.792833 4.194955 26 C 3.756675 7.925502 9.623467 4.837916 6.886145 27 C 2.854120 6.639434 8.661928 4.839383 5.702695 28 C 4.896196 8.798758 10.558397 3.515235 7.996450 29 C 4.241149 7.655779 9.686790 3.515344 6.999245 30 C 5.097569 8.684095 10.593775 2.593858 8.052904 31 C 6.492586 9.820373 11.732462 1.165709 9.373647 32 H 3.328819 5.016777 6.181695 10.966382 2.149055 33 H 2.988091 2.756002 4.135569 9.533327 2.166928 34 H 4.095896 3.318612 3.923818 11.182375 2.195827 35 H 2.854601 5.355750 7.270136 9.410780 2.856470 36 H 4.094840 5.597403 7.130295 11.142997 2.798139 37 H 3.254297 6.441992 8.077560 10.159811 3.518598 38 H 3.832514 1.960641 4.115320 9.824395 1.955425 39 H 5.345833 3.626216 5.118018 11.679772 2.728210 40 H 7.613854 6.153066 6.010034 15.144515 4.741236 41 H 7.628617 5.393489 6.091025 14.131823 4.724202 42 H 6.425350 3.234600 2.151926 12.897403 4.068050 43 H 3.358681 7.395491 8.674977 7.746365 5.872954 44 H 7.146585 2.103853 2.153634 11.959699 5.031742 45 H 4.116082 8.301845 9.832312 5.634733 7.160235 46 H 2.483430 5.941824 8.063723 5.651210 4.947710 47 H 5.857906 9.724836 11.395329 3.499408 8.963632 48 H 4.868234 7.822848 9.926225 3.499795 7.336126 11 12 13 14 15 11 C 0.000000 12 C 2.561416 0.000000 13 C 2.542091 2.548946 0.000000 14 C 1.539197 3.931157 3.090707 0.000000 15 C 1.512375 2.932282 3.901807 2.501546 0.000000 16 C 3.176303 3.129977 1.395659 3.833264 4.515157 17 C 3.587385 3.661277 1.399141 3.650087 4.950345 18 C 3.694955 4.496871 5.963382 4.307051 2.230910 19 C 4.454453 4.435647 2.456134 4.847645 5.850338 20 C 4.761501 4.832016 2.446767 4.698342 6.201046 21 C 4.966632 2.544074 3.746538 6.210608 5.466311 22 C 3.929328 4.628873 6.235774 4.773834 2.449235 23 C 5.082636 5.114100 2.797824 5.183649 6.549639 24 C 4.966529 5.626154 7.113695 5.368029 3.598094 25 C 5.710737 3.501717 4.360995 6.670098 6.190010 26 C 6.195878 6.741307 8.397989 6.652536 4.744398 27 C 5.260584 5.917089 7.161117 5.416341 4.145546 28 C 7.393027 7.880666 9.515002 7.733018 5.995313 29 C 6.626190 7.186078 8.439024 6.694906 5.532523 30 C 7.585588 8.082773 9.540761 7.758524 6.332622 31 C 8.961227 9.407228 10.845467 9.066517 7.743139 32 H 1.091204 2.832449 2.644547 2.146700 2.104555 33 H 2.799444 1.090376 3.484066 4.167409 2.589425 34 H 2.786888 1.087535 2.836733 4.262272 3.157446 35 H 2.178709 4.220322 3.556967 1.089203 2.780423 36 H 2.179404 4.272236 2.725191 1.091357 3.454293 37 H 2.166130 4.720416 4.033325 1.091941 2.712777 38 H 3.240706 2.428707 2.772733 3.814233 3.777718 39 H 3.784656 3.897521 2.135373 3.674661 4.989878 40 H 5.161728 5.118391 3.429877 5.618441 6.485072 41 H 5.641241 5.735646 3.428771 5.401618 7.055904 42 H 5.160485 2.881649 4.050751 6.489388 5.649934 43 H 4.959682 5.506243 7.233307 5.808607 3.506323 44 H 6.560636 4.484911 5.162659 7.392845 7.028007 45 H 6.377793 6.891750 8.647305 6.961446 4.872396 46 H 4.620858 5.351679 6.340144 4.655880 3.749162 47 H 8.326662 8.765523 10.487123 8.707453 6.886755 48 H 7.089888 7.632931 8.701221 7.018627 6.161603 16 17 18 19 20 16 C 0.000000 17 C 2.368548 0.000000 18 C 6.687842 6.884063 0.000000 19 C 1.385132 2.784587 8.044285 0.000000 20 C 2.755797 1.393036 8.214893 2.425384 0.000000 21 C 3.912676 4.441265 6.841676 4.703513 5.157516 22 C 6.693223 7.346081 1.372844 8.040019 8.606644 23 C 2.362254 2.383247 8.695069 1.384633 1.383730 24 C 7.974307 7.882657 1.474099 9.324686 9.248207 25 C 5.038063 4.500112 7.288527 5.743893 5.262708 26 C 9.174723 9.233060 2.513642 10.539428 10.595734 27 C 8.206554 7.699290 2.493176 9.509375 9.068146 28 C 10.382095 10.244219 3.785711 11.740792 11.620840 29 C 9.534307 8.880627 3.773331 10.822305 10.241113 30 C 10.551477 10.093748 4.284773 11.877374 11.467446 31 C 11.901735 11.320003 5.712913 13.214850 12.685669 32 H 2.756536 3.864808 4.311879 3.983367 4.832761 33 H 4.157795 4.518649 3.670383 5.493722 5.777936 34 H 2.910596 4.132506 4.833697 4.188044 5.130940 35 H 4.562451 3.852816 4.156294 5.573916 4.994028 36 H 3.365149 3.039105 5.375250 4.141884 3.869986 37 H 4.551155 4.655417 4.291487 5.509147 5.596367 38 H 4.064062 2.946175 4.992154 5.126759 4.270356 39 H 3.350730 1.081213 6.696100 3.865757 2.141252 40 H 2.152848 3.866265 8.685869 1.081740 3.410110 41 H 3.837994 2.163880 8.983830 3.400413 1.082251 42 H 3.853874 4.925555 7.105852 4.575832 5.524858 43 H 7.606264 8.382082 2.217492 8.940955 9.628274 44 H 5.926419 5.064440 7.994427 6.534512 5.740628 45 H 9.279908 9.605530 2.744747 10.646067 10.942070 46 H 7.469047 6.761612 2.688120 8.726715 8.117540 47 H 11.300307 11.263847 4.656334 12.667470 12.639208 48 H 9.886553 8.978631 4.638506 11.122186 10.307571 21 22 23 24 25 21 C 0.000000 22 C 6.888029 0.000000 23 C 5.247153 8.880025 0.000000 24 C 7.833753 2.540435 9.865983 0.000000 25 C 2.101811 7.698776 5.814979 7.981915 0.000000 26 C 8.842153 3.024420 11.158112 1.405697 9.066128 27 C 8.045988 3.785275 9.860743 1.404698 7.841202 28 C 9.887615 4.409150 12.278427 2.429897 9.899713 29 C 9.180239 4.965920 11.107817 2.430242 8.786950 30 C 10.047973 5.224399 12.263316 2.810767 9.778364 31 C 11.275155 6.628332 13.542823 4.238915 10.857222 32 H 5.019083 4.211708 4.848969 5.697845 6.111872 33 H 3.174271 3.867908 6.154230 4.705840 3.870794 34 H 2.648920 4.655471 5.121468 6.101984 4.152154 35 H 6.485340 4.917437 5.722250 4.969233 6.616822 36 H 6.266695 5.791545 4.325366 6.438934 6.716128 37 H 7.081473 4.619995 5.944786 5.356914 7.676843 38 H 3.729422 5.724235 5.171746 5.694532 3.202041 39 H 4.802338 7.348111 3.363895 7.528322 4.425185 40 H 5.211923 8.530927 2.161017 10.028857 6.486359 41 H 5.937382 9.478484 2.144718 9.923134 5.732098 42 H 1.078938 6.945209 5.347492 8.210961 3.158409 43 H 7.615179 1.078083 9.845245 2.947856 8.498302 44 H 3.144740 8.517808 6.422022 8.547605 1.079279 45 H 8.963305 2.724530 11.382495 2.165553 9.414763 46 H 7.486921 4.060446 8.977997 2.149576 7.174175 47 H 10.714849 5.062476 13.256926 3.409762 10.788856 48 H 9.532213 5.906471 11.277681 3.410271 8.915986 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789696 0.000000 29 C 2.789624 1.387243 2.426910 0.000000 30 C 2.415171 2.415160 1.404441 1.402690 0.000000 31 C 3.720754 3.721636 2.454754 2.454137 1.428148 32 H 6.815517 6.165761 8.088221 7.547460 8.416028 33 H 5.764131 5.054221 6.877951 6.293269 7.113816 34 H 7.110291 6.592918 8.338180 7.900852 8.695650 35 H 6.317358 4.758542 7.263886 5.951915 7.113813 36 H 7.736785 6.421785 8.805978 7.671513 8.784545 37 H 6.530530 5.544470 7.630317 6.802323 7.755729 38 H 7.006008 5.386507 7.874198 6.468980 7.646197 39 H 8.910536 7.166310 9.815684 8.257360 9.531223 40 H 11.183239 10.321815 12.432360 11.661051 12.659143 41 H 11.298044 9.613220 12.252527 10.711702 11.992234 42 H 9.148428 8.583055 10.272228 9.770949 10.563320 43 H 2.913358 4.326965 4.249588 5.325169 5.300250 44 H 9.629242 8.260013 10.351810 9.086323 10.107667 45 H 1.082575 3.403461 2.127091 3.872069 3.387867 46 H 3.393812 1.081412 3.871096 2.141989 3.395650 47 H 2.144375 3.872412 1.082718 3.408535 2.159465 48 H 3.872487 2.146268 3.408736 1.082864 2.157666 31 32 33 34 35 31 C 0.000000 32 H 9.817350 0.000000 33 H 8.433233 3.253563 0.000000 34 H 10.058181 2.631899 1.772322 0.000000 35 H 8.356856 3.059486 4.297228 4.778277 0.000000 36 H 10.068610 2.486589 4.741245 4.552445 1.773603 37 H 9.066284 2.470496 4.858975 4.899453 1.770790 38 H 8.817683 4.054928 2.620895 3.476964 3.515529 39 H 10.689679 4.328364 4.566322 4.595440 3.560506 40 H 14.022660 4.507808 6.167366 4.668882 6.441005 41 H 13.149941 5.807791 6.630055 6.127544 5.548646 42 H 11.835182 4.988872 3.551416 2.550065 6.919143 43 H 6.633266 5.139857 4.709648 5.435906 5.970377 44 H 11.090742 7.044750 4.768894 5.203461 7.220731 45 H 4.579933 6.842724 5.929826 7.100728 6.786097 46 H 4.593442 5.614240 4.609417 6.122352 3.889724 47 H 2.678517 8.958869 7.743709 9.157306 8.285430 48 H 2.677734 8.078731 6.804025 8.440909 6.156476 36 37 38 39 40 36 H 0.000000 37 H 1.768086 0.000000 38 H 4.040714 4.841003 0.000000 39 H 3.207431 4.734540 2.460747 0.000000 40 H 4.936912 6.149979 6.102857 4.947432 0.000000 41 H 4.538134 6.299456 4.812949 2.486394 4.298410 42 H 6.529729 7.260683 4.556239 5.460796 4.873209 43 H 6.818961 5.574243 6.720331 8.407113 9.362681 44 H 7.413200 8.430561 3.729550 4.828809 7.312156 45 H 8.044400 6.756275 7.505792 9.394869 11.200800 46 H 5.595671 4.922979 4.514919 6.170117 9.592674 47 H 9.789465 8.548795 8.888941 10.863398 13.319924 48 H 7.917439 7.203984 6.576887 8.249658 12.018935 41 42 43 44 45 41 H 0.000000 42 H 6.393650 0.000000 43 H 10.519917 7.597232 0.000000 44 H 6.030774 4.172254 9.318882 0.000000 45 H 11.715878 9.146502 2.246125 10.058691 0.000000 46 H 8.613151 8.088786 4.807995 7.568739 4.298885 47 H 13.293943 11.050242 4.691097 11.246823 2.446172 48 H 10.675523 10.211064 6.345987 9.101406 4.954914 46 47 48 46 H 0.000000 47 H 4.953813 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2680479 0.0616142 0.0587069 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 3071.4394720325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000438 0.000153 -0.000200 Rot= 1.000000 -0.000006 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1282 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2304 2169. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82461748 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000032489 -0.000027814 -0.000002865 2 9 0.000004577 -0.000006325 -0.000005203 3 9 -0.000010710 0.000053949 0.000013460 4 8 0.000311504 0.000053097 0.000192134 5 7 0.000811908 0.000547140 0.000515319 6 7 -0.000000447 -0.000016206 -0.000011010 7 7 0.000060915 0.000046313 0.000043331 8 7 -0.000047653 -0.000032311 -0.000028442 9 7 -0.016954571 -0.005345244 0.007500308 10 6 -0.000382270 -0.000143405 0.000219764 11 6 -0.000003303 0.000231318 -0.000249482 12 6 -0.000286790 -0.000205168 -0.000268626 13 6 0.000020890 -0.000027457 -0.000041334 14 6 0.000037410 -0.000082595 0.000068446 15 6 0.000011385 -0.000096277 0.000039707 16 6 0.000001953 -0.000015542 0.000004540 17 6 -0.000007495 0.000053455 0.000017873 18 6 0.000007378 0.000060055 -0.000018797 19 6 -0.000016126 0.000073407 0.000019368 20 6 0.000031871 -0.000133220 -0.000032872 21 6 -0.000560241 -0.000383603 -0.000355942 22 6 -0.000048598 0.000171233 0.000062405 23 6 0.000003174 -0.000016766 -0.000005362 24 6 -0.000022863 -0.000244741 -0.000028384 25 6 -0.000041935 -0.000027116 -0.000020592 26 6 0.000106553 0.000037235 0.000000028 27 6 0.000037222 0.000216064 -0.000026450 28 6 -0.000021707 -0.000115897 0.000243979 29 6 -0.000229515 -0.000015787 -0.000148397 30 6 0.000511585 0.000148330 -0.000224269 31 6 0.016532376 0.005236297 -0.007309539 32 1 0.000088420 -0.000095880 0.000019534 33 1 0.000033743 -0.000057798 -0.000160483 34 1 0.000126083 0.000109851 0.000108136 35 1 -0.000004918 0.000000281 -0.000007444 36 1 0.000006932 0.000055414 -0.000044454 37 1 -0.000037041 -0.000009794 0.000009728 38 1 -0.000232630 -0.000051322 -0.000160248 39 1 -0.000019544 0.000064695 0.000011325 40 1 0.000007093 -0.000033115 -0.000008919 41 1 -0.000004587 0.000020387 0.000005021 42 1 0.000112553 0.000070883 0.000078473 43 1 0.000016689 -0.000076207 -0.000016149 44 1 0.000011486 0.000007789 0.000011266 45 1 0.000002869 0.000046926 0.000005548 46 1 0.000019145 -0.000056577 -0.000022444 47 1 -0.000013359 0.000018021 -0.000000861 48 1 -0.000001899 -0.000005975 0.000008874 ------------------------------------------------------------------- Cartesian Forces: Max 0.016954571 RMS 0.002251341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295150 RMS 0.001198148 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 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)= 0.00315634 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33060 0.00001 0.00000 0.00004 0.00004 3.33064 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57930 -0.00000 0.00000 -0.00001 -0.00001 2.57929 R4 2.56433 -0.00000 0.00000 -0.00001 -0.00001 2.56433 R5 2.68091 0.00001 0.00000 0.00003 0.00003 2.68095 R6 1.84206 0.00000 0.00000 0.00000 0.00000 1.84206 R7 2.57201 0.00000 0.00000 0.00000 0.00000 2.57201 R8 2.75975 -0.00001 0.00000 -0.00002 -0.00002 2.75973 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50148 0.00000 0.00000 0.00000 0.00000 2.50148 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50624 R14 2.56648 -0.00000 0.00000 -0.00000 -0.00000 2.56648 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97190 -0.00002 0.00000 -0.00005 -0.00005 2.97185 R17 2.93556 0.00000 0.00000 0.00001 0.00001 2.93557 R18 2.91846 -0.00001 0.00000 -0.00003 -0.00003 2.91843 R19 2.90866 -0.00000 0.00000 -0.00000 -0.00000 2.90866 R20 2.85797 0.00000 0.00000 0.00000 0.00000 2.85798 R21 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 R22 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R23 2.05514 0.00000 0.00000 0.00001 0.00001 2.05515 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05829 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R28 2.06347 -0.00000 0.00000 -0.00001 -0.00001 2.06346 R29 2.61752 -0.00000 0.00000 -0.00000 -0.00000 2.61752 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88730 0.00000 0.00000 0.00001 0.00001 1.88731 A3 2.10638 0.00001 0.00000 0.00003 0.00003 2.10642 A4 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27032 -0.00001 0.00000 -0.00001 -0.00001 2.27030 A6 1.96558 -0.00002 0.00000 -0.00004 -0.00004 1.96554 A7 1.79843 -0.00000 0.00000 -0.00001 -0.00001 1.79843 A8 1.79877 -0.00000 0.00000 -0.00000 -0.00000 1.79877 A9 1.87265 -0.00003 0.00000 -0.00009 -0.00009 1.87256 A10 1.90499 -0.00003 0.00000 -0.00008 -0.00008 1.90490 A11 1.92471 0.00001 0.00000 0.00002 0.00002 1.92472 A12 1.92058 0.00002 0.00000 0.00006 0.00006 1.92064 A13 1.90728 0.00002 0.00000 0.00005 0.00005 1.90733 A14 1.93271 0.00001 0.00000 0.00004 0.00004 1.93275 A15 1.94947 0.00002 0.00000 0.00006 0.00006 1.94954 A16 1.98281 0.00001 0.00000 0.00004 0.00004 1.98284 A17 1.85260 0.00002 0.00000 0.00005 0.00005 1.85264 A18 1.92192 0.00001 0.00000 0.00002 0.00002 1.92194 A19 1.88822 -0.00003 0.00000 -0.00007 -0.00007 1.88815 A20 1.86311 -0.00004 0.00000 -0.00011 -0.00011 1.86300 A21 1.96181 -0.00000 0.00000 -0.00001 -0.00001 1.96180 A22 1.88700 0.00002 0.00000 0.00004 0.00004 1.88705 A23 1.87069 -0.00001 0.00000 -0.00002 -0.00002 1.87067 A24 1.89948 -0.00001 0.00000 -0.00002 -0.00002 1.89946 A25 1.94205 0.00001 0.00000 0.00004 0.00004 1.94208 A26 1.90122 -0.00001 0.00000 -0.00003 -0.00003 1.90120 A27 2.15207 -0.00001 0.00000 -0.00004 -0.00004 2.15203 A28 2.10861 0.00001 0.00000 0.00003 0.00003 2.10864 A29 2.02245 0.00000 0.00000 0.00001 0.00001 2.02246 A30 1.93402 0.00000 0.00000 0.00001 0.00001 1.93403 A31 1.93274 -0.00001 0.00000 -0.00002 -0.00002 1.93271 A32 1.91385 0.00000 0.00000 0.00001 0.00001 1.91386 A33 1.89984 -0.00002 0.00000 -0.00006 -0.00006 1.89979 A34 1.89467 0.00001 0.00000 0.00003 0.00003 1.89470 A35 1.88770 0.00001 0.00000 0.00003 0.00003 1.88773 A36 1.97696 0.00001 0.00000 0.00001 0.00001 1.97697 A37 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A38 2.20510 -0.00000 0.00000 -0.00001 -0.00001 2.20509 A39 2.08543 -0.00000 0.00000 -0.00001 -0.00001 2.08542 A40 2.03226 0.00001 0.00000 0.00001 0.00001 2.03228 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13623 -0.00000 0.00000 -0.00001 -0.00001 2.13622 A43 2.06428 0.00001 0.00000 0.00002 0.00002 2.06430 A44 2.08264 -0.00000 0.00000 -0.00001 -0.00001 2.08263 A45 1.99611 0.00002 0.00000 0.00005 0.00005 1.99616 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20436 -0.00001 0.00000 -0.00002 -0.00002 2.20433 A48 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 A49 2.11286 0.00000 0.00000 0.00001 0.00001 2.11286 A50 2.12741 -0.00000 0.00000 -0.00000 -0.00000 2.12741 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10144 0.00001 0.00000 0.00001 0.00001 2.10146 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25474 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13546 0.00000 0.00000 0.00000 0.00000 2.13546 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99608 0.00000 0.00000 0.00001 0.00001 1.99608 A67 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A68 2.15989 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06869 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09296 -0.00005 0.00000 -0.00013 -0.00013 2.09283 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08851 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09670 -0.00002 0.00000 -0.00004 -0.00004 2.09666 A83 2.09797 -0.00002 0.00000 -0.00005 -0.00005 2.09792 A84 3.14120 0.00000 0.00000 0.00001 0.00001 3.14120 A85 3.14079 0.00004 0.00000 0.00009 0.00009 3.14088 D1 0.00879 0.00003 0.00000 0.00009 0.00009 0.00888 D2 3.11052 0.00006 0.00000 0.00015 0.00015 3.11066 D3 -0.00416 -0.00004 0.00000 -0.00011 -0.00011 -0.00427 D4 3.13518 0.00004 0.00000 0.00011 0.00011 3.13528 D5 -2.77283 -0.00016 0.00000 -0.00042 -0.00042 -2.77325 D6 -0.69217 -0.00017 0.00000 -0.00044 -0.00044 -0.69262 D7 1.43469 -0.00017 0.00000 -0.00044 -0.00044 1.43425 D8 -3.10761 -0.00016 0.00000 -0.00041 -0.00041 -3.10801 D9 -0.00897 0.00003 0.00000 0.00008 0.00008 -0.00889 D10 -0.98241 -0.00007 0.00000 -0.00017 -0.00017 -0.98259 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3.13836 0.00000 0.00000 0.00001 0.00001 3.13837 D30 -0.92264 -0.00002 0.00000 -0.00005 -0.00005 -0.92269 D31 1.26427 0.00002 0.00000 0.00006 0.00006 1.26433 D32 -2.97696 -0.00001 0.00000 -0.00003 -0.00003 -2.97699 D33 -2.99325 0.00003 0.00000 0.00007 0.00007 -2.99319 D34 -0.80634 0.00007 0.00000 0.00018 0.00018 -0.80617 D35 1.23562 0.00003 0.00000 0.00009 0.00009 1.23570 D36 1.16422 -0.00002 0.00000 -0.00005 -0.00005 1.16416 D37 -2.93206 0.00002 0.00000 0.00006 0.00006 -2.93200 D38 -0.89010 -0.00001 0.00000 -0.00003 -0.00003 -0.89013 D39 1.13816 0.00001 0.00000 0.00002 0.00002 1.13819 D40 -0.95159 -0.00000 0.00000 -0.00001 -0.00001 -0.95160 D41 -3.04671 0.00000 0.00000 0.00001 0.00001 -3.04670 D42 -3.09438 -0.00004 0.00000 -0.00009 -0.00009 -3.09447 D43 1.09906 -0.00005 0.00000 -0.00013 -0.00013 1.09893 D44 -0.99607 -0.00004 0.00000 -0.00010 -0.00010 -0.99617 D45 -0.98386 0.00001 0.00000 0.00004 0.00004 -0.98382 D46 -3.07360 0.00000 0.00000 0.00000 0.00000 -3.07360 D47 1.11446 0.00001 0.00000 0.00002 0.00002 1.11448 D48 -3.10085 -0.00001 0.00000 -0.00003 -0.00003 -3.10088 D49 0.05233 -0.00004 0.00000 -0.00011 -0.00011 0.05222 D50 1.12791 0.00001 0.00000 0.00003 0.00003 1.12795 D51 -2.00210 -0.00002 0.00000 -0.00004 -0.00004 -2.00214 D52 -0.99047 -0.00004 0.00000 -0.00010 -0.00010 -0.99057 D53 2.16271 -0.00007 0.00000 -0.00018 -0.00018 2.16253 D54 1.11850 0.00001 0.00000 0.00003 0.00003 1.11854 D55 -0.99162 0.00004 0.00000 0.00011 0.00011 -0.99150 D56 -3.07343 0.00003 0.00000 0.00009 0.00009 -3.07334 D57 -1.10173 -0.00003 0.00000 -0.00008 -0.00008 -1.10180 D58 3.07134 0.00000 0.00000 0.00000 0.00000 3.07134 D59 0.98953 -0.00001 0.00000 -0.00002 -0.00002 0.98950 D60 -3.13188 0.00003 0.00000 0.00008 0.00008 -3.13180 D61 1.04118 0.00006 0.00000 0.00016 0.00016 1.04135 D62 -1.04063 0.00005 0.00000 0.00014 0.00014 -1.04050 D63 1.93115 -0.00006 0.00000 -0.00014 -0.00014 1.93100 D64 -1.25592 -0.00003 0.00000 -0.00008 -0.00008 -1.25599 D65 -2.15049 -0.00001 0.00000 -0.00001 -0.00001 -2.15051 D66 0.94563 0.00002 0.00000 0.00005 0.00005 0.94568 D67 -0.10467 -0.00006 0.00000 -0.00015 -0.00015 -0.10482 D68 2.99145 -0.00003 0.00000 -0.00008 -0.00008 2.99137 D69 0.00696 -0.00002 0.00000 -0.00006 -0.00006 0.00689 D70 -3.13380 -0.00004 0.00000 -0.00010 -0.00010 -3.13390 D71 3.13749 0.00000 0.00000 0.00001 0.00001 3.13750 D72 -0.00327 -0.00001 0.00000 -0.00003 -0.00003 -0.00329 D73 3.13484 0.00001 0.00000 0.00002 0.00002 3.13486 D74 0.00269 -0.00001 0.00000 -0.00003 -0.00003 0.00266 D75 0.00401 -0.00002 0.00000 -0.00005 -0.00005 0.00396 D76 -3.12814 -0.00004 0.00000 -0.00011 -0.00011 -3.12824 D77 -3.13965 0.00000 0.00000 0.00001 0.00001 -3.13964 D78 0.00292 -0.00001 0.00000 -0.00002 -0.00002 0.00290 D79 0.00113 0.00002 0.00000 0.00005 0.00005 0.00118 D80 -3.13949 0.00001 0.00000 0.00002 0.00002 -3.13947 D81 -0.00266 0.00004 0.00000 0.00010 0.00010 -0.00255 D82 -3.13984 -0.00002 0.00000 -0.00004 -0.00004 -3.13988 D83 3.12940 0.00006 0.00000 0.00016 0.00016 3.12955 D84 -0.00779 0.00000 0.00000 0.00001 0.00001 -0.00778 D85 -0.00086 0.00005 0.00000 0.00012 0.00012 -0.00074 D86 -3.13993 -0.00005 0.00000 -0.00012 -0.00012 -3.14006 D87 -3.14146 0.00006 0.00000 0.00015 0.00015 -3.14131 D88 0.00265 -0.00004 0.00000 -0.00010 -0.00010 0.00256 D89 -3.10113 -0.00004 0.00000 -0.00010 -0.00010 -3.10123 D90 0.03884 0.00001 0.00000 0.00002 0.00002 0.03886 D91 0.03942 -0.00005 0.00000 -0.00013 -0.00013 0.03930 D92 -3.10380 -0.00000 0.00000 -0.00001 -0.00001 -3.10380 D93 3.14077 0.00003 0.00000 0.00007 0.00007 3.14084 D94 0.00045 0.00000 0.00000 0.00001 0.00001 0.00046 D95 -0.00181 0.00004 0.00000 0.00011 0.00011 -0.00171 D96 3.14106 0.00001 0.00000 0.00004 0.00004 3.14110 D97 -3.14001 -0.00006 0.00000 -0.00015 -0.00015 -3.14015 D98 0.00030 -0.00003 0.00000 -0.00008 -0.00008 0.00022 D99 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D100 3.13753 0.00002 0.00000 0.00006 0.00006 3.13759 D101 -3.14115 0.00002 0.00000 0.00005 0.00005 -3.14110 D102 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D103 0.00205 -0.00003 0.00000 -0.00007 -0.00007 0.00197 D104 -3.13597 -0.00005 0.00000 -0.00012 -0.00012 -3.13609 D105 3.14137 -0.00001 0.00000 -0.00003 -0.00003 3.14134 D106 0.00174 -0.00006 0.00000 -0.00015 -0.00015 0.00159 D107 -0.00180 0.00003 0.00000 0.00009 0.00009 -0.00171 D108 -3.14143 -0.00001 0.00000 -0.00003 -0.00003 -3.14146 D109 -0.00109 0.00001 0.00000 0.00002 0.00002 -0.00107 D110 -3.14055 -0.00001 0.00000 -0.00002 -0.00002 -3.14057 D111 3.13699 0.00003 0.00000 0.00007 0.00007 3.13706 D112 -0.00247 0.00001 0.00000 0.00003 0.00003 -0.00244 D113 0.00060 -0.00002 0.00000 -0.00005 -0.00005 0.00054 D114 -3.14039 -0.00002 0.00000 -0.00006 -0.00006 -3.14044 D115 3.14022 0.00002 0.00000 0.00006 0.00006 3.14028 D116 -0.00076 0.00002 0.00000 0.00006 0.00006 -0.00070 D117 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D118 3.14125 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D119 3.13931 0.00002 0.00000 0.00006 0.00005 3.13937 D120 -0.00247 0.00001 0.00000 0.00004 0.00004 -0.00243 D121 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D122 -3.14101 0.00001 0.00000 0.00002 0.00002 -3.14099 D123 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D124 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044455 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-7.249359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749073 -1.720728 2.548325 2 9 0 -3.588758 -1.145536 1.744221 3 9 0 -7.059530 -1.215357 -1.412260 4 8 0 -0.923049 0.299157 -1.308231 5 7 0 -2.147561 2.078165 0.709069 6 7 0 1.557152 -1.009438 0.216457 7 7 0 -1.848931 2.794147 -0.409254 8 7 0 -3.395878 3.877792 0.820738 9 7 0 8.693386 0.914341 -1.610390 10 6 0 -1.592004 -0.203635 -0.162631 11 6 0 -0.891863 -1.555477 0.231719 12 6 0 -1.459305 0.822509 0.996067 13 6 0 -3.077691 -0.474169 -0.486059 14 6 0 -0.815238 -2.525711 -0.960715 15 6 0 0.479727 -1.371734 0.841850 16 6 0 -3.997399 -0.929001 0.460055 17 6 0 -3.576110 -0.282569 -1.779294 18 6 0 2.664663 -0.969462 1.044115 19 6 0 -5.330699 -1.185083 0.185612 20 6 0 -4.907817 -0.523862 -2.109266 21 6 0 -3.067700 2.745604 1.428506 22 6 0 2.412293 -1.325468 2.345772 23 6 0 -5.758316 -0.971910 -1.113970 24 6 0 3.968508 -0.567088 0.486606 25 6 0 -2.627188 3.859207 -0.298756 26 6 0 5.133463 -0.556246 1.273387 27 6 0 4.067579 -0.184159 -0.861353 28 6 0 6.353372 -0.175511 0.738315 29 6 0 5.283482 0.198666 -1.408227 30 6 0 6.437807 0.206133 -0.610897 31 6 0 7.692205 0.599698 -1.167075 32 1 0 -1.519538 -2.009425 1.000284 33 1 0 -0.402837 1.042785 1.151846 34 1 0 -1.877983 0.430584 1.920103 35 1 0 -0.188183 -2.117383 -1.752193 36 1 0 -1.810159 -2.721058 -1.364488 37 1 0 -0.387892 -3.476004 -0.634144 38 1 0 -1.098350 1.256284 -1.366259 39 1 0 -2.893736 0.057171 -2.546084 40 1 0 -6.002241 -1.535103 0.958061 41 1 0 -5.275723 -0.371628 -3.115615 42 1 0 -3.462814 2.378536 2.362987 43 1 0 3.090924 -1.376215 3.181927 44 1 0 -2.635683 4.638878 -1.045002 45 1 0 5.094763 -0.850182 2.314565 46 1 0 3.178026 -0.188492 -1.476269 47 1 0 7.241618 -0.173465 1.357396 48 1 0 5.343735 0.492259 -2.448773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449069 0.000000 3 F 8.770173 4.691962 0.000000 4 O 4.663577 4.302395 6.321470 0.000000 5 N 5.119076 3.679787 6.282895 2.955300 0.000000 6 N 2.568372 5.369635 8.771679 3.191941 4.847768 7 N 5.990075 4.815138 6.650751 2.808984 1.361050 8 N 7.176949 5.111149 6.659489 4.842935 2.193040 9 N 9.346154 12.897580 15.897460 9.640828 11.147220 10 C 3.889922 2.917240 5.699035 1.418697 2.505018 11 C 2.843702 3.119128 6.392063 2.410827 3.874015 12 C 3.708705 2.994579 6.427710 2.423067 1.460389 13 C 5.040389 2.384548 4.154787 2.432382 2.967807 14 C 3.925357 4.112661 6.396258 2.848205 5.075326 15 C 1.762499 4.173489 7.870570 3.063087 4.338441 16 C 5.245637 1.364901 3.600585 3.753243 3.539343 17 C 6.285205 3.627676 3.624780 2.756636 3.715611 18 C 2.548830 6.294953 10.032656 4.473768 5.705943 19 C 6.544689 2.337773 2.354351 4.884865 4.588590 20 C 7.424692 4.120165 2.365133 4.146975 4.725735 21 C 5.980792 3.938546 6.300308 4.251395 1.345259 22 C 1.721499 6.033810 10.190701 5.207269 5.920793 23 C 7.504615 3.592545 1.356983 5.003315 5.065962 24 C 3.993286 7.682999 11.209085 5.281964 6.667320 25 C 7.116227 5.490522 6.829111 4.073953 2.101872 26 C 4.712150 8.754775 12.502648 6.639111 7.763497 27 C 4.999943 8.144492 11.188361 5.033851 6.797963 28 C 6.088678 10.039858 13.623957 7.573636 8.794645 29 C 6.316584 9.511122 12.423744 6.208149 7.952097 30 C 6.786395 10.387762 13.595622 7.394398 8.885682 31 C 8.209485 11.780561 14.865000 8.621649 10.125550 32 H 2.761589 2.362503 6.094459 3.318824 4.145794 33 H 3.303643 3.910211 7.482340 2.622133 2.076565 34 H 3.453147 2.332776 6.376692 3.369171 2.062474 35 H 4.419303 4.973259 6.938632 2.564526 5.244005 36 H 4.781259 3.912768 5.461256 3.148306 5.238895 37 H 3.808123 4.618793 7.087083 3.872031 5.979084 38 H 5.253527 4.652522 6.453433 0.974777 2.466438 39 H 6.510298 4.509576 4.500969 2.339753 3.903487 40 H 6.938562 2.568016 2.615056 5.856516 5.289259 41 H 8.378452 5.202190 2.606772 4.760501 5.514987 42 H 5.880332 3.580198 6.332846 4.924639 2.134376 43 H 2.450389 6.836547 11.142897 6.251429 6.744590 44 H 8.050662 6.492116 7.346930 4.672857 3.142019 45 H 4.438188 8.707242 12.718075 7.117562 7.975217 46 H 4.944179 7.554922 10.289125 4.133382 6.186704 47 H 6.779784 10.880791 14.604088 8.601785 9.677130 48 H 7.139973 10.002650 12.563093 6.372653 8.282909 6 7 8 9 10 6 N 0.000000 7 N 5.143945 0.000000 8 N 6.984460 2.253933 0.000000 9 N 7.613417 10.775752 12.682379 0.000000 10 C 3.272646 3.018863 4.569357 10.446775 0.000000 11 C 2.509197 4.499562 6.011443 10.068285 1.572637 12 C 3.614255 2.452364 3.621575 10.482327 1.553435 13 C 4.718243 3.492512 4.555055 11.905895 1.544364 14 C 3.051730 5.447341 7.130086 10.132618 2.575333 15 C 1.297390 4.933809 6.525203 8.871517 2.581764 16 C 5.560472 4.385595 4.857692 12.990022 2.588401 17 C 5.555335 3.785015 4.909302 12.328895 2.560568 18 C 1.383183 6.053889 7.763758 6.851322 4.490205 19 C 6.890159 5.320793 5.457070 14.293640 3.881024 20 C 6.887714 4.822448 5.499585 13.686125 3.858310 21 C 6.079363 2.205701 1.326248 12.284606 3.661612 22 C 2.316273 6.536010 7.945722 7.753714 4.856438 23 C 7.435558 5.473856 5.730952 14.582731 4.342056 24 C 2.466433 6.778131 8.608297 5.377406 5.610071 25 C 6.440330 1.323725 1.358122 11.770642 4.194857 26 C 3.756658 7.925291 9.623681 4.811637 6.886100 27 C 2.853945 6.639261 8.662105 4.813092 5.702584 28 C 4.896069 8.798497 10.558595 3.489965 7.996342 29 C 4.240831 7.655441 9.686874 3.490058 6.998975 30 C 5.097344 8.683807 10.593961 2.566746 8.052745 31 C 6.491714 9.819529 11.732130 1.139251 9.372875 32 H 3.328721 5.016932 6.181603 10.939280 2.149070 33 H 2.987998 2.755991 4.135842 9.507245 2.166917 34 H 4.095879 3.318611 3.923755 11.155816 2.195859 35 H 2.854702 5.355809 7.269896 9.385826 2.856545 36 H 4.094852 5.597451 7.129834 11.117600 2.798119 37 H 3.254331 6.442049 8.077312 10.133992 3.518609 38 H 3.832777 1.960676 4.115081 9.800745 1.955449 39 H 5.345998 3.626113 5.117106 11.656400 2.728255 40 H 7.613851 6.153206 6.009277 15.118140 4.741197 41 H 7.628741 5.393461 6.089849 14.108700 4.724206 42 H 6.425420 3.234606 2.151925 12.872637 4.067713 43 H 3.358719 7.395314 8.675160 7.720138 5.872889 44 H 7.146651 2.103851 2.153633 11.938997 5.031678 45 H 4.116079 8.301519 9.832408 5.609715 7.160124 46 H 2.483244 5.941797 8.063939 5.626138 4.947631 47 H 5.857793 9.724497 11.395482 3.478320 8.963496 48 H 4.867931 7.822581 9.926347 3.478677 7.335884 11 12 13 14 15 11 C 0.000000 12 C 2.561452 0.000000 13 C 2.542101 2.548969 0.000000 14 C 1.539196 3.931208 3.090763 0.000000 15 C 1.512376 2.932291 3.901818 2.501567 0.000000 16 C 3.176313 3.130018 1.395660 3.833305 4.515134 17 C 3.587430 3.661241 1.399139 3.650229 4.950403 18 C 3.694899 4.496730 5.963336 4.307083 2.230847 19 C 4.454501 4.435645 2.456132 4.847756 5.850345 20 C 4.761547 4.831981 2.446760 4.698487 6.201097 21 C 4.966474 2.544058 3.746010 6.210372 5.466340 22 C 3.929322 4.628692 6.235696 4.773929 2.449232 23 C 5.082696 5.114067 2.797815 5.183803 6.549677 24 C 4.966396 5.625983 7.113623 5.367976 3.597951 25 C 5.710654 3.501721 4.360755 6.669973 6.190044 26 C 6.195812 6.741102 8.397942 6.652596 4.744312 27 C 5.260359 5.916911 7.160993 5.416145 4.145348 28 C 7.392860 7.880381 9.514896 7.732988 5.995113 29 C 6.625807 7.185749 8.438739 6.694541 5.532184 30 C 7.585336 8.082489 9.540602 7.758350 6.332365 31 C 8.960336 9.406325 10.844705 9.065723 7.742232 32 H 1.091209 2.832578 2.644630 2.146650 2.104474 33 H 2.799419 1.090373 3.484067 4.167392 2.589386 34 H 2.787025 1.087538 2.836810 4.262419 3.157495 35 H 2.178717 4.220384 3.557035 1.089204 2.780495 36 H 2.179386 4.272257 2.725213 1.091357 3.454299 37 H 2.166132 4.720458 4.033356 1.091938 2.712798 38 H 3.240706 2.428792 2.772546 3.814198 3.777903 39 H 3.784748 3.897456 2.135384 3.674892 4.990001 40 H 5.161777 5.118402 3.429877 5.618541 6.485067 41 H 5.641309 5.735585 3.428764 5.401814 7.055986 42 H 5.160286 2.881621 4.050100 6.489091 5.649957 43 H 4.959683 5.506084 7.233230 5.808694 3.506327 44 H 6.560561 4.484920 5.162465 7.392731 7.028047 45 H 6.377725 6.891454 8.647189 6.961535 4.872316 46 H 4.620591 5.351579 6.340041 4.655592 3.748940 47 H 8.326501 8.765192 10.486986 8.707446 6.886567 48 H 7.089496 7.632650 8.700957 7.018220 6.161270 16 17 18 19 20 16 C 0.000000 17 C 2.368554 0.000000 18 C 6.687738 6.884091 0.000000 19 C 1.385130 2.784595 8.044211 0.000000 20 C 2.755796 1.393036 8.214915 2.425388 0.000000 21 C 3.912155 4.440529 6.841744 4.702791 5.156673 22 C 6.693076 7.346073 1.372859 8.039896 8.606623 23 C 2.362250 2.383248 8.695051 1.384634 1.383730 24 C 7.974168 7.882672 1.474020 9.324578 9.248220 25 C 5.037877 4.499640 7.288555 5.743557 5.262178 26 C 9.174589 9.233115 2.513620 10.539324 10.595787 27 C 8.206386 7.699238 2.493127 9.509237 9.068099 28 C 10.381890 10.244239 3.785558 11.740623 11.620863 29 C 9.533984 8.880408 3.773157 10.822010 10.240902 30 C 10.551255 10.093686 4.284588 11.877189 11.467397 31 C 11.900895 11.319369 5.712075 13.214053 12.685057 32 H 2.756621 3.864916 4.311726 3.983488 4.832871 33 H 4.157811 4.518607 3.670191 5.493708 5.777896 34 H 2.910693 4.132525 4.833541 4.188089 5.130954 35 H 4.562501 3.852963 4.156415 5.574023 4.994172 36 H 3.365182 3.039223 5.375266 4.142008 3.870123 37 H 4.551158 4.655548 4.291550 5.509233 5.596503 38 H 4.063912 2.945838 4.992406 5.126534 4.270014 39 H 3.350743 1.081213 6.696215 3.865765 2.141245 40 H 2.152849 3.866273 8.685768 1.081740 3.410112 41 H 3.837993 2.163878 8.983902 3.400415 1.082251 42 H 3.853146 4.924715 7.105948 4.574860 5.523858 43 H 7.606110 8.382071 2.217519 8.940814 9.628245 44 H 5.926276 5.064013 7.994471 6.534221 5.740134 45 H 9.279700 9.605514 2.744751 10.645884 10.942046 46 H 7.468897 6.761584 2.688082 8.726593 8.117513 47 H 11.300069 11.263834 4.656208 12.667264 12.639197 48 H 9.886256 8.978430 4.638353 11.121915 10.307381 21 22 23 24 25 21 C 0.000000 22 C 6.888057 0.000000 23 C 5.246285 8.879959 0.000000 24 C 7.833857 2.540363 9.865943 0.000000 25 C 2.101808 7.698750 5.814484 7.981985 0.000000 26 C 8.842247 3.024314 11.158095 1.405796 9.066176 27 C 8.046065 3.785262 9.860658 1.404793 7.841252 28 C 9.887663 4.408903 12.278363 2.429870 9.899744 29 C 9.180206 4.965805 11.107571 2.430211 8.786875 30 C 10.048021 5.224217 12.263208 2.810661 9.778370 31 C 11.274639 6.627505 13.542130 4.238156 10.856714 32 H 5.019012 4.211583 4.849098 5.697618 6.111893 33 H 3.174527 3.867692 6.154191 4.705624 3.870945 34 H 2.648851 4.655253 5.121482 6.101780 4.152120 35 H 6.485144 4.917614 5.722396 4.969277 6.616710 36 H 6.266308 5.791615 4.325532 6.438876 6.715893 37 H 7.081264 4.620146 5.944928 5.356874 7.676734 38 H 3.729226 5.724442 5.171439 5.694808 3.201893 39 H 4.801593 7.348190 3.363893 7.528433 4.424592 40 H 5.211267 8.530772 2.161018 10.028716 6.486074 41 H 5.936458 9.478510 2.144718 9.923205 5.731440 42 H 1.078938 6.945274 5.346405 8.211093 3.158407 43 H 7.615282 1.078086 9.845163 2.947813 8.498330 44 H 3.144737 8.517796 6.421568 8.547704 1.079279 45 H 8.963290 2.724429 11.382398 2.165648 9.414686 46 H 7.487037 4.060425 8.977929 2.149668 7.174323 47 H 10.714852 5.062250 13.256826 3.409760 10.788819 48 H 9.532213 5.906365 11.277457 3.410266 8.915970 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789958 0.000000 29 C 2.789884 1.387100 2.427409 0.000000 30 C 2.415173 2.415168 1.404689 1.402946 0.000000 31 C 3.720111 3.720996 2.454370 2.453758 1.427495 32 H 6.815331 6.165481 8.087928 7.547030 8.415696 33 H 5.763878 5.054006 6.877617 6.292911 7.113484 34 H 7.110024 6.592731 8.337816 7.900515 8.695326 35 H 6.317531 4.758409 7.263983 5.951598 7.113721 36 H 7.736839 6.421588 8.805954 7.671143 8.784377 37 H 6.530622 5.544284 7.630304 6.801977 7.755568 38 H 7.006317 5.386708 7.874480 6.469010 7.646375 39 H 8.910699 7.166342 9.815825 8.257217 9.531255 40 H 11.183089 10.321656 12.432134 11.660738 12.658922 41 H 11.298167 9.613227 12.252636 10.711546 11.992256 42 H 9.148560 8.583157 10.272304 9.770956 10.563409 43 H 2.913218 4.327005 4.249294 5.325136 5.300091 44 H 9.629323 8.260093 10.351892 9.086285 10.107715 45 H 1.082566 3.403697 2.126933 3.872322 3.387904 46 H 3.394051 1.081408 3.871353 2.141837 3.395699 47 H 2.144271 3.872659 1.082703 3.409024 2.159718 48 H 3.872732 2.146164 3.409224 1.082849 2.157927 31 32 33 34 35 31 C 0.000000 32 H 9.816373 0.000000 33 H 8.432284 3.253610 0.000000 34 H 10.057224 2.632146 1.772305 0.000000 35 H 8.356160 3.059459 4.297229 4.778422 0.000000 36 H 10.067835 2.486570 4.741203 4.552580 1.773568 37 H 9.065502 2.470391 4.858955 4.899589 1.770809 38 H 8.817291 4.054970 2.621101 3.477037 3.515534 39 H 10.689160 4.328506 4.566256 4.595434 3.560753 40 H 14.021819 4.507925 6.167364 4.668935 6.441101 41 H 13.149427 5.807919 6.629993 6.127531 5.548841 42 H 11.834696 4.988736 3.551697 2.549972 6.918902 43 H 6.632484 5.139735 4.709476 5.435693 5.970545 44 H 11.090317 7.044779 4.769028 5.203432 7.220626 45 H 4.579375 6.842525 5.929490 7.100362 6.786298 46 H 4.592892 5.613930 4.609296 6.122239 3.889488 47 H 2.678388 8.958578 7.743333 9.156890 8.285548 48 H 2.677611 8.078300 6.803722 8.440621 6.156101 36 37 38 39 40 36 H 0.000000 37 H 1.768102 0.000000 38 H 4.040536 4.841001 0.000000 39 H 3.207626 4.734774 2.460340 0.000000 40 H 4.937031 6.150050 6.102659 4.947440 0.000000 41 H 4.538326 6.299661 4.812566 2.486382 4.298410 42 H 6.529258 7.260412 4.556031 5.459997 4.872277 43 H 6.819025 5.574377 6.720570 8.407191 9.362503 44 H 7.412977 8.430461 3.729416 4.828238 7.311910 45 H 8.044473 6.756429 7.506019 9.394962 11.200567 46 H 5.595388 4.922670 4.515182 6.170182 9.592529 47 H 9.789461 8.548826 8.889181 10.863505 13.319659 48 H 7.917025 7.203579 6.576932 8.249528 12.018647 41 42 43 44 45 41 H 0.000000 42 H 6.392584 0.000000 43 H 10.519934 7.597388 0.000000 44 H 6.030126 4.172252 9.318922 0.000000 45 H 11.715923 9.146534 2.245974 10.058642 0.000000 46 H 8.613180 8.088898 4.808020 7.568930 4.299086 47 H 13.294018 11.050284 4.690819 11.246832 2.446039 48 H 10.675387 10.211091 6.345954 9.101436 4.955151 46 47 48 46 H 0.000000 47 H 4.954055 0.000000 48 H 2.469714 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2681948 0.0616627 0.0587515 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 3072.3453622759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000404 -0.000166 0.000233 Rot= 1.000000 0.000004 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2535 2106. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3508 3138. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82406997 A.U. after 12 cycles NFock= 12 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 -0.000057264 -0.000032415 -0.000021532 2 9 0.000002231 -0.000006326 -0.000004255 3 9 -0.000014237 0.000049157 0.000011442 4 8 0.000296971 0.000057915 0.000180318 5 7 0.000798095 0.000543259 0.000509837 6 7 0.000015183 -0.000019371 0.000013323 7 7 0.000059642 0.000047285 0.000046773 8 7 -0.000047092 -0.000026631 -0.000029458 9 7 0.037808146 0.011866548 -0.016748449 10 6 -0.000361380 -0.000142109 0.000202650 11 6 0.000001394 0.000207010 -0.000219612 12 6 -0.000286018 -0.000213227 -0.000257027 13 6 0.000019955 -0.000022611 -0.000036525 14 6 0.000027008 -0.000066153 0.000059571 15 6 -0.000045243 -0.000115996 0.000089486 16 6 0.000004312 -0.000014753 0.000003088 17 6 -0.000008078 0.000051727 0.000018852 18 6 -0.000044464 0.000025641 0.000080119 19 6 -0.000016429 0.000068798 0.000017783 20 6 0.000028254 -0.000125119 -0.000030873 21 6 -0.000549212 -0.000381967 -0.000353946 22 6 -0.000013104 0.000181979 -0.000008758 23 6 0.000005752 -0.000013466 -0.000004345 24 6 0.000190394 -0.000161611 -0.000126810 25 6 -0.000044326 -0.000026135 -0.000020816 26 6 -0.000246858 -0.000036052 0.000009377 27 6 -0.000193012 0.000094937 0.000211906 28 6 0.000073198 0.000128827 -0.000582547 29 6 0.000519050 0.000003776 0.000318184 30 6 -0.001135079 -0.000360561 0.000488364 31 6 -0.036877384 -0.011554492 0.016339659 32 1 0.000079206 -0.000089771 0.000015348 33 1 0.000032196 -0.000056274 -0.000162704 34 1 0.000126531 0.000106913 0.000105732 35 1 -0.000001084 -0.000001908 -0.000005378 36 1 0.000004662 0.000049522 -0.000045911 37 1 -0.000036144 -0.000009823 0.000010326 38 1 -0.000223936 -0.000053205 -0.000154746 39 1 -0.000017737 0.000060111 0.000010654 40 1 0.000006636 -0.000031885 -0.000008507 41 1 -0.000004690 0.000018930 0.000004474 42 1 0.000110846 0.000069520 0.000076964 43 1 0.000014904 -0.000072232 -0.000023278 44 1 0.000010759 0.000007698 0.000010956 45 1 -0.000031822 0.000032871 0.000022861 46 1 -0.000005963 -0.000062639 -0.000003468 47 1 0.000019115 0.000018973 0.000015325 48 1 0.000006118 0.000005336 -0.000024427 ------------------------------------------------------------------- Cartesian Forces: Max 0.037808146 RMS 0.005011470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020203 RMS 0.002669651 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 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)= 0.00316020 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33064 -0.00004 0.00000 -0.00004 -0.00004 3.33060 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57929 -0.00000 0.00000 -0.00000 -0.00000 2.57929 R4 2.56433 0.00000 0.00000 0.00000 0.00000 2.56433 R5 2.68095 0.00002 0.00000 0.00002 0.00002 2.68097 R6 1.84206 -0.00000 0.00000 -0.00000 -0.00000 1.84206 R7 2.57201 0.00000 0.00000 0.00000 0.00000 2.57201 R8 2.75973 0.00000 0.00000 0.00000 0.00000 2.75974 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50148 0.00000 0.00000 0.00000 0.00000 2.50148 R13 2.50624 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56648 -0.00000 0.00000 -0.00000 -0.00000 2.56648 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97185 -0.00002 0.00000 -0.00002 -0.00002 2.97183 R17 2.93557 0.00000 0.00000 0.00000 0.00000 2.93557 R18 2.91843 -0.00001 0.00000 -0.00001 -0.00001 2.91842 R19 2.90866 -0.00000 0.00000 -0.00000 -0.00000 2.90866 R20 2.85798 0.00001 0.00000 0.00001 0.00001 2.85799 R21 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R22 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R23 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R24 2.63741 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R28 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R29 2.61752 0.00000 0.00000 0.00000 0.00000 2.61752 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88731 0.00000 0.00000 0.00001 0.00001 1.88732 A3 2.10642 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0.00000 -0.00000 -0.00000 0.00401 D103 0.00197 -0.00003 0.00000 -0.00003 -0.00003 0.00194 D104 -3.13609 -0.00004 0.00000 -0.00005 -0.00005 -3.13614 D105 3.14134 -0.00001 0.00000 -0.00001 -0.00001 3.14133 D106 0.00159 -0.00005 0.00000 -0.00006 -0.00006 0.00153 D107 -0.00171 0.00003 0.00000 0.00004 0.00004 -0.00167 D108 -3.14146 -0.00001 0.00000 -0.00001 -0.00001 -3.14147 D109 -0.00107 0.00001 0.00000 0.00001 0.00001 -0.00106 D110 -3.14057 -0.00001 0.00000 -0.00001 -0.00001 -3.14058 D111 3.13706 0.00002 0.00000 0.00003 0.00003 3.13709 D112 -0.00244 0.00001 0.00000 0.00001 0.00001 -0.00243 D113 0.00054 -0.00002 0.00000 -0.00002 -0.00002 0.00052 D114 -3.14044 -0.00002 0.00000 -0.00002 -0.00002 -3.14047 D115 3.14028 0.00002 0.00000 0.00003 0.00003 3.14031 D116 -0.00070 0.00002 0.00000 0.00003 0.00003 -0.00068 D117 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D118 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D119 3.13937 0.00002 0.00000 0.00002 0.00002 3.13939 D120 -0.00243 0.00001 0.00000 0.00002 0.00002 -0.00241 D121 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D122 -3.14099 0.00001 0.00000 0.00001 0.00001 -3.14098 D123 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D124 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044886 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.107066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748259 -1.720938 2.548576 2 9 0 -3.589432 -1.145596 1.744249 3 9 0 -7.060132 -1.214985 -1.412325 4 8 0 -0.923514 0.299019 -1.308050 5 7 0 -2.148005 2.078103 0.709163 6 7 0 1.556593 -1.009703 0.216792 7 7 0 -1.849247 2.794112 -0.409109 8 7 0 -3.396559 3.877585 0.820578 9 7 0 8.717138 0.921177 -1.620087 10 6 0 -1.592567 -0.203747 -0.162484 11 6 0 -0.892493 -1.555613 0.231861 12 6 0 -1.459840 0.822407 0.996202 13 6 0 -3.078249 -0.474187 -0.485990 14 6 0 -0.815864 -2.525852 -0.960568 15 6 0 0.479069 -1.371954 0.842098 16 6 0 -3.998020 -0.928986 0.460080 17 6 0 -3.576615 -0.282497 -1.779232 18 6 0 2.664066 -0.969740 1.044523 19 6 0 -5.331335 -1.184943 0.185591 20 6 0 -4.908328 -0.523699 -2.109257 21 6 0 -3.068382 2.745426 1.428403 22 6 0 2.411536 -1.325685 2.346150 23 6 0 -5.758895 -0.971695 -1.113998 24 6 0 3.968054 -0.567445 0.487081 25 6 0 -2.627641 3.859090 -0.298759 26 6 0 5.132890 -0.556565 1.273862 27 6 0 4.067374 -0.184581 -0.860779 28 6 0 6.352948 -0.175851 0.738745 29 6 0 5.283532 0.198180 -1.407494 30 6 0 6.437593 0.205657 -0.610233 31 6 0 7.692641 0.599324 -1.166551 32 1 0 -1.520201 -2.009570 1.000397 33 1 0 -0.403360 1.042597 1.152014 34 1 0 -1.878573 0.430537 1.920238 35 1 0 -0.188754 -2.117560 -1.752022 36 1 0 -1.810777 -2.721123 -1.364404 37 1 0 -0.388601 -3.476172 -0.633974 38 1 0 -1.098895 1.256124 -1.366181 39 1 0 -2.894208 0.057260 -2.545984 40 1 0 -6.002929 -1.534937 0.958007 41 1 0 -5.276197 -0.371381 -3.115606 42 1 0 -3.463626 2.378322 2.362815 43 1 0 3.090095 -1.376479 3.182357 44 1 0 -2.636065 4.638768 -1.045000 45 1 0 5.094109 -0.850410 2.315073 46 1 0 3.177920 -0.188915 -1.475845 47 1 0 7.241149 -0.173781 1.357916 48 1 0 5.343940 0.491719 -2.448061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448992 0.000000 3 F 8.770160 4.691964 0.000000 4 O 4.663542 4.302390 6.321484 0.000000 5 N 5.119033 3.679858 6.282844 2.955278 0.000000 6 N 2.568360 5.369653 8.771780 3.191995 4.847786 7 N 5.990044 4.815236 6.650762 2.809015 1.361051 8 N 7.176975 5.111039 6.658971 4.842845 2.193043 9 N 9.373449 12.924472 15.922582 9.665745 11.172074 10 C 3.889882 2.917221 5.699033 1.418707 2.505019 11 C 2.843689 3.119120 6.392116 2.410799 3.874019 12 C 3.708661 2.994624 6.427694 2.423047 1.460389 13 C 5.040351 2.384547 4.154789 2.432388 2.967816 14 C 3.925361 4.112642 6.396354 2.848198 5.075333 15 C 1.762476 4.173466 7.870617 3.063091 4.338443 16 C 5.245586 1.364900 3.600587 3.753248 3.539376 17 C 6.285187 3.627675 3.624782 2.756650 3.715572 18 C 2.548880 6.294981 10.032760 4.473822 5.705948 19 C 6.544651 2.337774 2.354353 4.884874 4.588593 20 C 7.424673 4.120164 2.365133 4.146991 4.725701 21 C 5.980798 3.938439 6.299894 4.251298 1.345258 22 C 1.721537 6.033766 10.190725 5.207245 5.920719 23 C 7.504590 3.592545 1.356985 5.003327 5.065937 24 C 3.993418 7.683120 11.209280 5.282111 6.667416 25 C 7.116231 5.490520 6.828854 4.073920 2.101874 26 C 4.712287 8.754834 12.502756 6.639151 7.763491 27 C 5.000062 8.144716 11.188715 5.034172 6.798191 28 C 6.088951 10.040038 13.624156 7.573756 8.794736 29 C 6.316819 9.511504 12.424295 6.208661 7.952489 30 C 6.786631 10.388008 13.595962 7.394699 8.885908 31 C 8.210373 11.781455 14.865949 8.622548 10.126372 32 H 2.761535 2.362516 6.094541 3.318818 4.145844 33 H 3.303595 3.910241 7.482321 2.622096 2.076578 34 H 3.453101 2.332854 6.376698 3.369166 2.062467 35 H 4.419326 4.973251 6.938723 2.564535 5.244014 36 H 4.781260 3.912751 5.461363 3.148281 5.238891 37 H 3.808139 4.618750 7.087181 3.872025 5.979088 38 H 5.253589 4.652505 6.453283 0.974775 2.466442 39 H 6.510306 4.509578 4.500969 2.339778 3.903410 40 H 6.938519 2.568020 2.615056 5.856523 5.289274 41 H 8.378445 5.202189 2.606772 4.760519 5.514927 42 H 5.880342 3.580007 6.332329 4.924522 2.134374 43 H 2.450413 6.836486 11.142903 6.251409 6.744517 44 H 8.050671 6.492125 7.346681 4.672841 3.142021 45 H 4.438328 8.707288 12.718176 7.117584 7.975171 46 H 4.944321 7.555216 10.289537 4.133763 6.187011 47 H 6.780043 10.880954 14.604280 8.601898 9.677194 48 H 7.140204 10.003070 12.563702 6.373205 8.283352 6 7 8 9 10 6 N 0.000000 7 N 5.143978 0.000000 8 N 6.984545 2.253934 0.000000 9 N 7.640407 10.799206 12.705859 0.000000 10 C 3.272709 3.018919 4.569253 10.472826 0.000000 11 C 2.509237 4.499593 6.011371 10.095010 1.572626 12 C 3.614274 2.452379 3.621580 10.508359 1.553436 13 C 4.718309 3.492583 4.554818 11.931654 1.544359 14 C 3.051793 5.447385 7.129970 10.158499 2.575340 15 C 1.297418 4.933830 6.525230 8.898685 2.581776 16 C 5.560525 4.385679 4.857452 13.016353 2.588390 17 C 5.555428 3.785045 4.908943 12.353564 2.560571 18 C 1.383196 6.053893 7.763884 6.878619 4.490271 19 C 6.890228 5.320854 5.456717 14.319770 3.881016 20 C 6.887809 4.822484 5.499153 13.710590 3.858311 21 C 6.079424 2.205700 1.326249 12.309332 3.661499 22 C 2.316234 6.535935 7.945776 7.780749 4.856421 23 C 7.435645 5.473895 5.730509 14.608033 4.342052 24 C 2.466534 6.778217 8.608545 5.404623 5.610233 25 C 6.440401 1.323727 1.358121 11.793272 4.194830 26 C 3.756677 7.925255 9.623859 4.837923 6.886170 27 C 2.854121 6.639505 8.662474 4.839376 5.702887 28 C 4.896199 8.798537 10.558879 3.515246 7.996512 29 C 4.241150 7.655858 9.687430 3.515334 6.999452 30 C 5.097571 8.684024 10.594377 2.593858 8.053047 31 C 6.492587 9.820307 11.733117 1.165709 9.373802 32 H 3.328729 5.017005 6.181557 10.966282 2.149075 33 H 2.987975 2.755993 4.135970 9.533246 2.166908 34 H 4.095900 3.318615 3.923732 11.182296 2.195871 35 H 2.854788 5.355854 7.269804 9.410964 2.856571 36 H 4.094914 5.597490 7.129643 11.143102 2.798108 37 H 3.254389 6.442089 8.077208 10.159900 3.518608 38 H 3.832935 1.960720 4.115001 9.825028 1.955460 39 H 5.346117 3.626091 5.116735 11.680197 2.728271 40 H 7.613911 6.153271 6.008947 15.144617 4.741187 41 H 7.628850 5.393465 6.089360 14.132258 4.724210 42 H 6.425475 3.234604 2.151925 12.897976 4.067564 43 H 3.358679 7.395239 8.675245 7.746374 5.872868 44 H 7.146728 2.103852 2.153632 11.960202 5.031667 45 H 4.116087 8.301440 9.832543 5.634744 7.160174 46 H 2.483427 5.942119 8.064351 5.651199 4.947998 47 H 5.857909 9.724509 11.395751 3.499426 8.963652 48 H 4.868234 7.823061 9.926954 3.499778 7.336393 11 12 13 14 15 11 C 0.000000 12 C 2.561460 0.000000 13 C 2.542110 2.548980 0.000000 14 C 1.539196 3.931220 3.090783 0.000000 15 C 1.512383 2.932292 3.901834 2.501586 0.000000 16 C 3.176325 3.130042 1.395661 3.833320 4.515139 17 C 3.587455 3.661228 1.399139 3.650287 4.950441 18 C 3.694967 4.496746 5.963407 4.307178 2.230911 19 C 4.454532 4.435653 2.456133 4.847803 5.850364 20 C 4.761576 4.831971 2.446760 4.698549 6.201135 21 C 4.966401 2.544053 3.745785 6.210265 5.466350 22 C 3.929337 4.628629 6.235688 4.773981 2.449233 23 C 5.082732 5.114061 2.797816 5.183869 6.549711 24 C 4.966542 5.626094 7.113786 5.368139 3.598096 25 C 5.710631 3.501733 4.360664 6.669933 6.190075 26 C 6.195894 6.741123 8.398015 6.652702 4.744400 27 C 5.260596 5.917136 7.161303 5.416412 4.145549 28 C 7.393044 7.880511 9.515065 7.733178 5.995315 29 C 6.626203 7.186131 8.439231 6.694977 5.532526 30 C 7.585602 8.082726 9.540906 7.758642 6.332625 31 C 8.961241 9.407187 10.845628 9.066632 7.743141 32 H 1.091211 2.832623 2.644666 2.146631 2.104446 33 H 2.799398 1.090371 3.484067 4.167372 2.589361 34 H 2.787071 1.087539 2.836843 4.262468 3.157505 35 H 2.178721 4.220403 3.557062 1.089205 2.780534 36 H 2.179386 4.272262 2.725219 1.091360 3.454316 37 H 2.166131 4.720467 4.033363 1.091937 2.712816 38 H 3.240711 2.428836 2.772464 3.814180 3.777996 39 H 3.784791 3.897428 2.135388 3.674986 4.990064 40 H 5.161808 5.118416 3.429879 5.618584 6.485082 41 H 5.641348 5.735563 3.428765 5.401898 7.056036 42 H 5.160187 2.881607 4.049816 6.488947 5.649955 43 H 4.959689 5.506022 7.233212 5.808735 3.506322 44 H 6.560547 4.484933 5.162395 7.392701 7.028085 45 H 6.377812 6.891443 8.647250 6.961660 4.872398 46 H 4.620864 5.351878 6.340413 4.655867 3.749165 47 H 8.326680 8.765297 10.487145 8.707644 6.886757 48 H 7.089898 7.633068 8.701492 7.018658 6.161607 16 17 18 19 20 16 C 0.000000 17 C 2.368555 0.000000 18 C 6.687797 6.884185 0.000000 19 C 1.385131 2.784597 8.044284 0.000000 20 C 2.755796 1.393037 8.215012 2.425388 0.000000 21 C 3.911928 4.440219 6.841840 4.702482 5.156319 22 C 6.693059 7.346086 1.372845 8.039892 8.606639 23 C 2.362250 2.383249 8.695142 1.384634 1.383730 24 C 7.974320 7.882856 1.474099 9.324743 9.248408 25 C 5.037802 4.499456 7.288633 5.743416 5.261965 26 C 9.174664 9.233200 2.513643 10.539411 10.595877 27 C 8.206667 7.699592 2.493175 9.509540 9.068457 28 C 10.382071 10.244404 3.785711 11.740814 11.621034 29 C 9.534440 8.880960 3.773330 10.822492 10.241464 30 C 10.551541 10.094020 4.284773 11.877490 11.467735 31 C 11.901816 11.320297 5.712913 13.214985 12.685988 32 H 2.756663 3.864966 4.311761 3.983549 4.832925 33 H 4.157823 4.518587 3.670172 5.493709 5.777881 34 H 2.910742 4.132535 4.833552 4.188119 5.130966 35 H 4.562522 3.853025 4.156529 5.574070 4.994235 36 H 3.365194 3.039270 5.375359 4.142060 3.870181 37 H 4.551156 4.655600 4.291658 5.509269 5.596560 38 H 4.063848 2.945686 4.992578 5.126436 4.269861 39 H 3.350747 1.081213 6.696333 3.865767 2.141243 40 H 2.152851 3.866275 8.685835 1.081740 3.410112 41 H 3.837993 2.163879 8.984013 3.400415 1.082251 42 H 3.852825 4.924356 7.106055 4.574439 5.523433 43 H 7.606077 8.382075 2.217493 8.940792 9.628249 44 H 5.926219 5.063851 7.994551 6.534098 5.739938 45 H 9.279762 9.605588 2.744749 10.645961 10.942128 46 H 7.469245 6.761993 2.688119 8.726961 8.117924 47 H 11.300237 11.263993 4.656335 12.667444 12.639364 48 H 9.886754 8.979034 4.638505 11.122446 10.307999 21 22 23 24 25 21 C 0.000000 22 C 6.888084 0.000000 23 C 5.245918 8.879970 0.000000 24 C 7.834069 2.540437 9.866125 0.000000 25 C 2.101806 7.698749 5.814280 7.982165 0.000000 26 C 8.842391 3.024420 11.158189 1.405697 9.066256 27 C 8.046385 3.785276 9.860996 1.404698 7.841580 28 C 9.887919 4.409150 12.278549 2.429897 9.899906 29 C 9.180699 4.965921 11.108103 2.430242 8.787389 30 C 10.048384 5.224400 12.263534 2.810766 9.778705 31 C 11.275600 6.628334 13.543068 4.238914 10.857594 32 H 5.018968 4.211568 4.849163 5.697733 6.111907 33 H 3.174642 3.867604 6.154180 4.705703 3.871021 34 H 2.648821 4.655186 5.121498 6.101882 4.152111 35 H 6.485059 4.917681 5.722460 4.969456 6.616683 36 H 6.266139 5.791665 4.325603 6.439038 6.715808 37 H 7.081165 4.620227 5.944989 5.357042 7.676701 38 H 3.729155 5.724532 5.171303 5.695082 3.201857 39 H 4.801284 7.348226 3.363892 7.528637 4.424363 40 H 5.210983 8.530764 2.161017 10.028874 6.485951 41 H 5.936073 9.478540 2.144717 9.923406 5.731175 42 H 1.078938 6.945320 5.345942 8.211321 3.158405 43 H 7.615332 1.078083 9.845158 2.947857 8.498344 44 H 3.144736 8.517797 6.421381 8.547884 1.079279 45 H 8.963396 2.724528 11.382484 2.165554 9.414719 46 H 7.487409 4.060448 8.978326 2.149575 7.174706 47 H 10.715090 5.062475 13.257005 3.409761 10.788959 48 H 9.532750 5.906473 11.278043 3.410271 8.916546 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789696 0.000000 29 C 2.789624 1.387243 2.426910 0.000000 30 C 2.415170 2.415160 1.404441 1.402690 0.000000 31 C 3.720756 3.721635 2.454756 2.454135 1.428149 32 H 6.815396 6.165676 8.088106 7.547376 8.415928 33 H 5.763873 5.054184 6.877726 6.293240 7.113693 34 H 7.110048 6.592930 8.337960 7.900857 8.695544 35 H 6.317640 4.758713 7.264160 5.952081 7.114036 36 H 7.736941 6.421864 8.806137 7.671597 8.784670 37 H 6.530758 5.544521 7.630528 6.802373 7.755859 38 H 7.006483 5.387151 7.874721 6.469646 7.646803 39 H 8.910796 7.166730 9.815990 8.257811 9.531614 40 H 11.183176 10.321940 12.432332 11.661195 12.659211 41 H 11.298266 9.613608 12.252807 10.712139 11.992613 42 H 9.148741 8.583472 10.272610 9.771439 10.563788 43 H 2.913353 4.326968 4.249584 5.325171 5.300249 44 H 9.629396 8.260431 10.352036 9.086816 10.108054 45 H 1.082575 3.403461 2.127091 3.872070 3.387867 46 H 3.393812 1.081412 3.871095 2.141989 3.395650 47 H 2.144375 3.872412 1.082718 3.408535 2.159464 48 H 3.872487 2.146268 3.408736 1.082864 2.157666 31 32 33 34 35 31 C 0.000000 32 H 9.817253 0.000000 33 H 8.433118 3.253620 0.000000 34 H 10.058076 2.632235 1.772297 0.000000 35 H 8.357070 3.059448 4.297217 4.778471 0.000000 36 H 10.068737 2.486569 4.741178 4.552629 1.773554 37 H 9.066409 2.470346 4.858935 4.899632 1.770817 38 H 8.818296 4.054990 2.621196 3.477074 3.515533 39 H 10.690090 4.328567 4.566224 4.595431 3.560856 40 H 14.022747 4.507984 6.167373 4.668971 6.441143 41 H 13.150355 5.807982 6.629967 6.127532 5.548926 42 H 11.835689 4.988655 3.551820 2.549927 6.918787 43 H 6.633267 5.139706 4.709400 5.435615 5.970607 44 H 11.091169 7.044799 4.769097 5.203425 7.220608 45 H 4.579935 6.842596 5.929448 7.100354 6.786426 46 H 4.593440 5.614169 4.609537 6.122518 3.889787 47 H 2.678521 8.958750 7.743416 9.157005 8.285738 48 H 2.677731 8.078660 6.804078 8.441000 6.156583 36 37 38 39 40 36 H 0.000000 37 H 1.768110 0.000000 38 H 4.040455 4.840998 0.000000 39 H 3.207704 4.734869 2.460154 0.000000 40 H 4.937081 6.150079 6.102575 4.947442 0.000000 41 H 4.538406 6.299748 4.812392 2.486378 4.298409 42 H 6.529043 7.260277 4.555951 5.459658 4.871872 43 H 6.819065 5.574443 6.720672 8.407221 9.362474 44 H 7.412902 8.430438 3.729387 4.828023 7.311802 45 H 8.044599 6.756597 7.506158 9.395049 11.200645 46 H 5.595676 4.922893 4.515673 6.170618 9.592882 47 H 9.789655 8.549064 8.889413 10.863667 13.319845 48 H 7.917490 7.203964 6.577606 8.250177 12.019154 41 42 43 44 45 41 H 0.000000 42 H 6.392134 0.000000 43 H 10.519952 7.597462 0.000000 44 H 6.029868 4.172250 9.318940 0.000000 45 H 11.716014 9.146684 2.246109 10.058666 0.000000 46 H 8.613606 8.089261 4.808000 7.569317 4.298885 47 H 13.294187 11.050577 4.691089 11.246954 2.446172 48 H 10.676042 10.211612 6.345991 9.102037 4.954914 46 47 48 46 H 0.000000 47 H 4.953813 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2680893 0.0616128 0.0587051 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 3071.4555042394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000438 0.000154 -0.000200 Rot= 1.000000 -0.000006 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1646 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3317 2890. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82461966 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000030093 -0.000015700 0.000000118 2 9 0.000004229 -0.000006567 -0.000004781 3 9 -0.000009355 0.000048281 0.000012087 4 8 0.000294876 0.000048918 0.000183815 5 7 0.000795229 0.000537212 0.000507601 6 7 -0.000001063 -0.000013772 -0.000010725 7 7 0.000061895 0.000046278 0.000043702 8 7 -0.000044879 -0.000030500 -0.000026706 9 7 -0.016955773 -0.005338857 0.007502267 10 6 -0.000354242 -0.000127948 0.000191797 11 6 -0.000004304 0.000197844 -0.000212146 12 6 -0.000290075 -0.000210257 -0.000252894 13 6 0.000018053 -0.000026491 -0.000032984 14 6 0.000033359 -0.000066158 0.000054827 15 6 0.000014578 -0.000089297 0.000027868 16 6 0.000001839 -0.000014863 0.000003603 17 6 -0.000007364 0.000051327 0.000017149 18 6 0.000007654 0.000057862 -0.000019355 19 6 -0.000014819 0.000067311 0.000017523 20 6 0.000028998 -0.000120666 -0.000030069 21 6 -0.000549326 -0.000376347 -0.000349991 22 6 -0.000044262 0.000151970 0.000057676 23 6 0.000002135 -0.000013162 -0.000004313 24 6 -0.000026954 -0.000223944 -0.000022902 25 6 -0.000043257 -0.000028015 -0.000021646 26 6 0.000106614 0.000037030 -0.000000012 27 6 0.000040503 0.000198792 -0.000031115 28 6 -0.000022231 -0.000112690 0.000244928 29 6 -0.000229689 -0.000014956 -0.000148039 30 6 0.000510884 0.000152344 -0.000223032 31 6 0.016534317 0.005225332 -0.007313056 32 1 0.000077252 -0.000087275 0.000014512 33 1 0.000032928 -0.000051380 -0.000163259 34 1 0.000124966 0.000106181 0.000105703 35 1 0.000000136 -0.000002037 -0.000004340 36 1 0.000006487 0.000050846 -0.000040632 37 1 -0.000036563 -0.000010231 0.000009081 38 1 -0.000220643 -0.000048719 -0.000151971 39 1 -0.000017688 0.000057892 0.000009915 40 1 0.000006840 -0.000031212 -0.000008274 41 1 -0.000004114 0.000018490 0.000004559 42 1 0.000109676 0.000069159 0.000076608 43 1 0.000015878 -0.000073017 -0.000015297 44 1 0.000010666 0.000007301 0.000010753 45 1 0.000003501 0.000043632 0.000004636 46 1 0.000018246 -0.000051792 -0.000021146 47 1 -0.000013119 0.000016734 -0.000001211 48 1 -0.000002113 -0.000004884 0.000009168 ------------------------------------------------------------------- Cartesian Forces: Max 0.016955773 RMS 0.002251022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295200 RMS 0.001198081 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 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)= 0.00315602 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33060 0.00002 0.00000 0.00004 0.00004 3.33064 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57929 -0.00000 0.00000 -0.00001 -0.00001 2.57928 R4 2.56433 -0.00000 0.00000 -0.00001 -0.00001 2.56432 R5 2.68097 0.00001 0.00000 0.00003 0.00003 2.68099 R6 1.84206 0.00000 0.00000 0.00000 0.00000 1.84206 R7 2.57201 0.00000 0.00000 0.00000 0.00000 2.57202 R8 2.75974 -0.00001 0.00000 -0.00002 -0.00002 2.75972 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00003 -0.00003 2.61384 R12 2.50148 0.00000 0.00000 0.00000 0.00000 2.50148 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50624 R14 2.56648 -0.00000 0.00000 -0.00000 -0.00000 2.56648 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97183 -0.00002 0.00000 -0.00004 -0.00004 2.97179 R17 2.93557 0.00000 0.00000 0.00001 0.00001 2.93558 R18 2.91842 -0.00001 0.00000 -0.00003 -0.00003 2.91839 R19 2.90866 -0.00000 0.00000 -0.00000 -0.00000 2.90866 R20 2.85799 -0.00000 0.00000 -0.00000 -0.00000 2.85799 R21 2.06209 0.00000 0.00000 0.00001 0.00001 2.06210 R22 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R23 2.05515 0.00000 0.00000 0.00001 0.00001 2.05516 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R28 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R29 2.61752 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88732 0.00000 0.00000 0.00001 0.00001 1.88733 A3 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A4 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27029 -0.00000 0.00000 -0.00001 -0.00001 2.27028 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79843 -0.00000 0.00000 -0.00001 -0.00001 1.79842 A8 1.79877 -0.00000 0.00000 -0.00000 -0.00000 1.79877 A9 1.87253 -0.00003 0.00000 -0.00007 -0.00007 1.87246 A10 1.90487 -0.00003 0.00000 -0.00008 -0.00008 1.90479 A11 1.92473 0.00001 0.00000 0.00002 0.00002 1.92475 A12 1.92066 0.00002 0.00000 0.00006 0.00006 1.92072 A13 1.90736 0.00002 0.00000 0.00004 0.00004 1.90740 A14 1.93276 0.00001 0.00000 0.00003 0.00003 1.93279 A15 1.94955 0.00002 0.00000 0.00005 0.00005 1.94961 A16 1.98286 0.00001 0.00000 0.00003 0.00003 1.98289 A17 1.85266 0.00001 0.00000 0.00004 0.00004 1.85270 A18 1.92196 0.00001 0.00000 0.00002 0.00002 1.92198 A19 1.88812 -0.00002 0.00000 -0.00006 -0.00006 1.88806 A20 1.86295 -0.00004 0.00000 -0.00009 -0.00009 1.86286 A21 1.96180 -0.00000 0.00000 -0.00001 -0.00001 1.96179 A22 1.88707 0.00001 0.00000 0.00004 0.00004 1.88710 A23 1.87066 -0.00001 0.00000 -0.00002 -0.00002 1.87064 A24 1.89945 -0.00001 0.00000 -0.00002 -0.00002 1.89943 A25 1.94210 0.00001 0.00000 0.00003 0.00003 1.94213 A26 1.90119 -0.00001 0.00000 -0.00002 -0.00002 1.90116 A27 2.15202 -0.00001 0.00000 -0.00003 -0.00003 2.15199 A28 2.10865 0.00001 0.00000 0.00003 0.00003 2.10867 A29 2.02246 0.00000 0.00000 0.00001 0.00001 2.02247 A30 1.93404 0.00000 0.00000 0.00001 0.00001 1.93405 A31 1.93271 -0.00001 0.00000 -0.00002 -0.00002 1.93269 A32 1.91386 0.00000 0.00000 0.00001 0.00001 1.91386 A33 1.89976 -0.00002 0.00000 -0.00005 -0.00005 1.89971 A34 1.89472 0.00001 0.00000 0.00003 0.00003 1.89474 A35 1.88774 0.00001 0.00000 0.00002 0.00002 1.88776 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A38 2.20511 -0.00000 0.00000 -0.00001 -0.00001 2.20510 A39 2.08542 -0.00000 0.00000 -0.00001 -0.00001 2.08541 A40 2.03228 0.00000 0.00000 0.00001 0.00001 2.03229 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13622 -0.00000 0.00000 -0.00001 -0.00001 2.13621 A43 2.06431 0.00001 0.00000 0.00002 0.00002 2.06433 A44 2.08262 -0.00000 0.00000 -0.00001 -0.00001 2.08261 A45 1.99611 0.00002 0.00000 0.00005 0.00005 1.99616 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20436 -0.00001 0.00000 -0.00002 -0.00002 2.20434 A48 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A49 2.11286 0.00000 0.00000 0.00000 0.00000 2.11287 A50 2.12741 -0.00000 0.00000 -0.00000 -0.00000 2.12741 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10144 0.00001 0.00000 0.00001 0.00001 2.10146 A59 2.25472 0.00001 0.00000 0.00002 0.00002 2.25474 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13546 0.00000 0.00000 0.00000 0.00000 2.13546 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99609 0.00000 0.00000 0.00001 0.00001 1.99609 A67 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06869 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09296 -0.00005 0.00000 -0.00013 -0.00013 2.09283 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09670 -0.00002 0.00000 -0.00004 -0.00004 2.09666 A83 2.09797 -0.00002 0.00000 -0.00005 -0.00005 2.09792 A84 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 A85 3.14092 0.00003 0.00000 0.00007 0.00007 3.14099 D1 0.00891 0.00003 0.00000 0.00007 0.00007 0.00898 D2 3.11072 0.00005 0.00000 0.00013 0.00013 3.11085 D3 -0.00431 -0.00004 0.00000 -0.00009 -0.00009 -0.00440 D4 3.13533 0.00004 0.00000 0.00010 0.00010 3.13543 D5 -2.77343 -0.00015 0.00000 -0.00040 -0.00040 -2.77383 D6 -0.69281 -0.00016 0.00000 -0.00042 -0.00042 -0.69323 D7 1.43405 -0.00016 0.00000 -0.00042 -0.00042 1.43364 D8 -3.10819 -0.00016 0.00000 -0.00040 -0.00040 -3.10860 D9 -0.00885 0.00003 0.00000 0.00008 0.00008 -0.00878 D10 -0.98266 -0.00007 0.00000 -0.00017 -0.00017 -0.98283 D11 1.11432 -0.00007 0.00000 -0.00017 -0.00017 1.11415 D12 -3.12180 -0.00007 0.00000 -0.00019 -0.00019 -3.12199 D13 2.21109 -0.00029 0.00000 -0.00076 -0.00076 2.21033 D14 -1.97511 -0.00030 0.00000 -0.00077 -0.00077 -1.97587 D15 0.07196 -0.00030 0.00000 -0.00079 -0.00079 0.07117 D16 0.00636 -0.00003 0.00000 -0.00009 -0.00009 0.00627 D17 -3.13864 0.00001 0.00000 0.00003 0.00003 -3.13861 D18 3.10046 0.00018 0.00000 0.00046 0.00046 3.10091 D19 -0.04454 0.00022 0.00000 0.00057 0.00057 -0.04397 D20 -0.01091 -0.00001 0.00000 -0.00003 -0.00003 -0.01093 D21 -3.10987 -0.00003 0.00000 -0.00009 -0.00009 -3.10996 D22 0.00762 -0.00002 0.00000 -0.00005 -0.00005 0.00758 D23 -3.13493 -0.00003 0.00000 -0.00007 -0.00007 -3.13500 D24 0.00875 -0.00002 0.00000 -0.00005 -0.00005 0.00870 D25 -3.13471 -0.00002 0.00000 -0.00006 -0.00006 -3.13477 D26 -0.00094 0.00002 0.00000 0.00005 0.00005 -0.00088 D27 -3.13897 -0.00003 0.00000 -0.00007 -0.00007 -3.13904 D28 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D29 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D30 -0.92271 -0.00002 0.00000 -0.00004 -0.00004 -0.92276 D31 1.26436 0.00002 0.00000 0.00005 0.00005 1.26441 D32 -2.97700 -0.00001 0.00000 -0.00002 -0.00002 -2.97702 D33 -2.99316 0.00002 0.00000 0.00006 0.00006 -2.99310 D34 -0.80609 0.00006 0.00000 0.00016 0.00016 -0.80593 D35 1.23574 0.00003 0.00000 0.00008 0.00008 1.23582 D36 1.16414 -0.00002 0.00000 -0.00004 -0.00004 1.16410 D37 -2.93197 0.00002 0.00000 0.00006 0.00006 -2.93192 D38 -0.89014 -0.00001 0.00000 -0.00002 -0.00002 -0.89016 D39 1.13820 0.00001 0.00000 0.00002 0.00002 1.13822 D40 -0.95160 -0.00000 0.00000 -0.00000 -0.00000 -0.95161 D41 -3.04669 0.00001 0.00000 0.00001 0.00001 -3.04668 D42 -3.09451 -0.00003 0.00000 -0.00008 -0.00008 -3.09459 D43 1.09888 -0.00004 0.00000 -0.00011 -0.00011 1.09877 D44 -0.99621 -0.00003 0.00000 -0.00009 -0.00009 -0.99630 D45 -0.98380 0.00001 0.00000 0.00003 0.00003 -0.98377 D46 -3.07360 0.00000 0.00000 0.00000 0.00000 -3.07360 D47 1.11449 0.00001 0.00000 0.00002 0.00002 1.11452 D48 -3.10089 -0.00001 0.00000 -0.00003 -0.00003 -3.10092 D49 0.05218 -0.00004 0.00000 -0.00010 -0.00010 0.05208 D50 1.12796 0.00001 0.00000 0.00002 0.00002 1.12798 D51 -2.00216 -0.00002 0.00000 -0.00005 -0.00005 -2.00221 D52 -0.99061 -0.00004 0.00000 -0.00009 -0.00009 -0.99071 D53 2.16245 -0.00006 0.00000 -0.00016 -0.00016 2.16229 D54 1.11856 0.00002 0.00000 0.00004 0.00004 1.11860 D55 -0.99145 0.00004 0.00000 0.00011 0.00011 -0.99134 D56 -3.07330 0.00003 0.00000 0.00009 0.00009 -3.07322 D57 -1.10183 -0.00002 0.00000 -0.00006 -0.00006 -1.10189 D58 3.07135 0.00000 0.00000 0.00001 0.00001 3.07136 D59 0.98949 -0.00000 0.00000 -0.00001 -0.00001 0.98948 D60 -3.13177 0.00003 0.00000 0.00008 0.00008 -3.13169 D61 1.04141 0.00006 0.00000 0.00014 0.00014 1.04156 D62 -1.04044 0.00005 0.00000 0.00012 0.00012 -1.04032 D63 1.93094 -0.00005 0.00000 -0.00014 -0.00014 1.93080 D64 -1.25603 -0.00003 0.00000 -0.00007 -0.00007 -1.25610 D65 -2.15052 -0.00001 0.00000 -0.00003 -0.00003 -2.15055 D66 0.94570 0.00002 0.00000 0.00004 0.00004 0.94574 D67 -0.10488 -0.00005 0.00000 -0.00014 -0.00014 -0.10502 D68 2.99134 -0.00003 0.00000 -0.00007 -0.00007 2.99126 D69 0.00687 -0.00002 0.00000 -0.00006 -0.00006 0.00681 D70 -3.13394 -0.00004 0.00000 -0.00009 -0.00009 -3.13404 D71 3.13751 0.00000 0.00000 0.00001 0.00001 3.13752 D72 -0.00330 -0.00001 0.00000 -0.00003 -0.00003 -0.00333 D73 3.13487 0.00001 0.00000 0.00002 0.00002 3.13489 D74 0.00265 -0.00001 0.00000 -0.00003 -0.00003 0.00262 D75 0.00394 -0.00002 0.00000 -0.00004 -0.00004 0.00389 D76 -3.12829 -0.00004 0.00000 -0.00009 -0.00009 -3.12838 D77 -3.13964 0.00000 0.00000 0.00001 0.00001 -3.13963 D78 0.00289 -0.00001 0.00000 -0.00002 -0.00002 0.00287 D79 0.00120 0.00002 0.00000 0.00004 0.00004 0.00124 D80 -3.13946 0.00001 0.00000 0.00001 0.00001 -3.13945 D81 -0.00251 0.00004 0.00000 0.00009 0.00009 -0.00242 D82 -3.13990 -0.00002 0.00000 -0.00004 -0.00004 -3.13994 D83 3.12962 0.00006 0.00000 0.00014 0.00014 3.12976 D84 -0.00777 0.00000 0.00000 0.00001 0.00001 -0.00776 D85 -0.00069 0.00004 0.00000 0.00010 0.00010 -0.00059 D86 -3.14011 -0.00005 0.00000 -0.00012 -0.00012 -3.14023 D87 -3.14125 0.00005 0.00000 0.00013 0.00013 -3.14112 D88 0.00252 -0.00004 0.00000 -0.00009 -0.00009 0.00242 D89 -3.10126 -0.00004 0.00000 -0.00009 -0.00009 -3.10136 D90 0.03887 0.00001 0.00000 0.00002 0.00002 0.03889 D91 0.03924 -0.00005 0.00000 -0.00012 -0.00012 0.03912 D92 -3.10381 -0.00000 0.00000 -0.00001 -0.00001 -3.10382 D93 3.14087 0.00003 0.00000 0.00007 0.00007 3.14094 D94 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D95 -0.00166 0.00004 0.00000 0.00010 0.00010 -0.00157 D96 3.14111 0.00001 0.00000 0.00004 0.00004 3.14115 D97 -3.14022 -0.00005 0.00000 -0.00013 -0.00013 -3.14035 D98 0.00018 -0.00003 0.00000 -0.00007 -0.00007 0.00011 D99 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D100 3.13762 0.00002 0.00000 0.00006 0.00006 3.13768 D101 -3.14108 0.00002 0.00000 0.00004 0.00004 -3.14104 D102 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D103 0.00194 -0.00003 0.00000 -0.00007 -0.00007 0.00188 D104 -3.13614 -0.00004 0.00000 -0.00011 -0.00011 -3.13625 D105 3.14133 -0.00001 0.00000 -0.00003 -0.00003 3.14131 D106 0.00153 -0.00005 0.00000 -0.00013 -0.00013 0.00140 D107 -0.00167 0.00003 0.00000 0.00008 0.00008 -0.00159 D108 -3.14147 -0.00001 0.00000 -0.00003 -0.00003 -3.14150 D109 -0.00106 0.00001 0.00000 0.00002 0.00002 -0.00104 D110 -3.14058 -0.00001 0.00000 -0.00002 -0.00002 -3.14060 D111 3.13709 0.00002 0.00000 0.00006 0.00006 3.13716 D112 -0.00243 0.00001 0.00000 0.00002 0.00002 -0.00241 D113 0.00052 -0.00002 0.00000 -0.00005 -0.00005 0.00047 D114 -3.14047 -0.00002 0.00000 -0.00005 -0.00005 -3.14052 D115 3.14031 0.00002 0.00000 0.00006 0.00006 3.14037 D116 -0.00068 0.00002 0.00000 0.00006 0.00006 -0.00062 D117 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D118 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13939 0.00002 0.00000 0.00005 0.00005 3.13944 D120 -0.00241 0.00001 0.00000 0.00004 0.00004 -0.00238 D121 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D122 -3.14098 0.00001 0.00000 0.00002 0.00002 -3.14096 D123 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D124 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044471 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-7.224265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749104 -1.720802 2.548191 2 9 0 -3.588499 -1.145780 1.744261 3 9 0 -7.059712 -1.214696 -1.411759 4 8 0 -0.923022 0.299187 -1.308206 5 7 0 -2.147349 2.078171 0.709088 6 7 0 1.557276 -1.009485 0.216366 7 7 0 -1.848636 2.794294 -0.409125 8 7 0 -3.396699 3.877118 0.820197 9 7 0 8.693605 0.914168 -1.610230 10 6 0 -1.591978 -0.203663 -0.162603 11 6 0 -0.891758 -1.555488 0.231534 12 6 0 -1.459121 0.822505 0.996062 13 6 0 -3.077669 -0.474129 -0.485975 14 6 0 -0.815199 -2.525687 -0.960930 15 6 0 0.479830 -1.371812 0.841706 16 6 0 -3.997295 -0.929035 0.460186 17 6 0 -3.576226 -0.282284 -1.779120 18 6 0 2.664736 -0.969432 1.044086 19 6 0 -5.330657 -1.184928 0.185878 20 6 0 -4.907977 -0.523493 -2.108978 21 6 0 -3.068225 2.745077 1.428078 22 6 0 2.412286 -1.325326 2.345759 23 6 0 -5.758407 -0.971548 -1.113627 24 6 0 3.968623 -0.567146 0.486611 25 6 0 -2.627488 3.858956 -0.298943 26 6 0 5.133500 -0.556082 1.273504 27 6 0 4.067778 -0.184347 -0.861378 28 6 0 6.353436 -0.175363 0.738481 29 6 0 5.283713 0.198436 -1.408210 30 6 0 6.437970 0.206073 -0.610783 31 6 0 7.692393 0.599627 -1.166913 32 1 0 -1.519308 -2.009589 1.000119 33 1 0 -0.402622 1.042684 1.151741 34 1 0 -1.877728 0.430669 1.920173 35 1 0 -0.188194 -2.117349 -1.752444 36 1 0 -1.810144 -2.720936 -1.364696 37 1 0 -0.387894 -3.476010 -0.634405 38 1 0 -1.098740 1.256220 -1.366494 39 1 0 -2.893965 0.057646 -2.545925 40 1 0 -6.002139 -1.535000 0.958356 41 1 0 -5.276009 -0.371022 -3.115244 42 1 0 -3.463519 2.377820 2.362408 43 1 0 3.090894 -1.376137 3.181929 44 1 0 -2.636026 4.638653 -1.045163 45 1 0 5.094708 -0.849773 2.314748 46 1 0 3.178291 -0.188887 -1.476388 47 1 0 7.241617 -0.173120 1.357654 48 1 0 5.344044 0.491862 -2.448798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448791 0.000000 3 F 8.770117 4.691965 0.000000 4 O 4.663492 4.302355 6.321513 0.000000 5 N 5.118977 3.679994 6.282697 2.955205 0.000000 6 N 2.568370 5.369547 8.771851 3.191993 4.847746 7 N 5.989997 4.815432 6.650759 2.809033 1.361053 8 N 7.177071 5.110792 6.657768 4.842600 2.193042 9 N 9.346156 12.897522 15.897750 9.641003 11.147216 10 C 3.889829 2.917158 5.699009 1.418721 2.505005 11 C 2.843705 3.119072 6.392199 2.410725 3.874021 12 C 3.708607 2.994695 6.427629 2.422997 1.460380 13 C 5.040292 2.384537 4.154778 2.432403 2.967811 14 C 3.925406 4.112590 6.396553 2.848182 5.075342 15 C 1.762496 4.173367 7.870672 3.063063 4.338437 16 C 5.245470 1.364897 3.600580 3.753251 3.539426 17 C 6.285175 3.627670 3.624779 2.756693 3.715456 18 C 2.548830 6.294782 10.032757 4.473777 5.705810 19 C 6.544552 2.337778 2.354350 4.884888 4.588574 20 C 7.424644 4.120160 2.365130 4.147036 4.725593 21 C 5.980863 3.938201 6.298924 4.251062 1.345259 22 C 1.721498 6.033528 10.190679 5.207186 5.920537 23 C 7.504531 3.592546 1.356981 5.003357 5.065848 24 C 3.993287 7.682876 11.209251 5.282054 6.667257 25 C 7.116266 5.490502 6.828244 4.073791 2.101870 26 C 4.712147 8.754577 12.502753 6.639140 7.763286 27 C 4.999945 8.144463 11.188635 5.034038 6.798026 28 C 6.088676 10.039690 13.624107 7.573703 8.794466 29 C 6.316586 9.511105 12.424053 6.208358 7.952172 30 C 6.786395 10.387676 13.595866 7.394543 8.885635 31 C 8.209486 11.780488 14.865272 8.621810 10.125512 32 H 2.761452 2.362512 6.094677 3.318790 4.145952 33 H 3.303543 3.910277 7.482256 2.622011 2.076595 34 H 3.453039 2.332997 6.376673 3.369152 2.062446 35 H 4.419416 4.973225 6.938920 2.564559 5.244026 36 H 4.781287 3.912707 5.461587 3.148225 5.238866 37 H 3.808206 4.618646 7.087381 3.872013 5.979095 38 H 5.253755 4.652452 6.452958 0.974775 2.466420 39 H 6.510364 4.509580 4.500960 2.339851 3.903212 40 H 6.938398 2.568034 2.615053 5.856533 5.289286 41 H 8.378448 5.202186 2.606768 4.760574 5.514760 42 H 5.880425 3.579592 6.331123 4.924251 2.134375 43 H 2.450388 6.836245 11.142838 6.251364 6.744358 44 H 8.050712 6.492130 7.346093 4.672744 3.142017 45 H 4.438183 8.706960 12.718096 7.117513 7.974860 46 H 4.944184 7.554977 10.289469 4.133675 6.186946 47 H 6.779780 10.880576 14.604196 8.601814 9.676860 48 H 7.139976 10.002696 12.563477 6.372926 8.283091 6 7 8 9 10 6 N 0.000000 7 N 5.143949 0.000000 8 N 6.984652 2.253939 0.000000 9 N 7.613415 10.775731 12.683119 0.000000 10 C 3.272730 3.019006 4.568992 10.446932 0.000000 11 C 2.509206 4.499629 6.011195 10.068291 1.572603 12 C 3.614244 2.452392 3.621574 10.482318 1.553440 13 C 4.718326 3.492709 4.554252 11.906058 1.544345 14 C 3.051808 5.447448 7.129690 10.132697 2.575366 15 C 1.297390 4.933839 6.525274 8.871516 2.581781 16 C 5.560501 4.385843 4.856896 12.990110 2.588355 17 C 5.555504 3.785074 4.908086 12.329184 2.560576 18 C 1.383183 6.053758 7.764030 6.851322 4.490224 19 C 6.890234 5.320969 5.455902 14.293780 3.880985 20 C 6.887881 4.822529 5.498128 13.686441 3.858306 21 C 6.079493 2.205705 1.326247 12.285121 3.661235 22 C 2.316272 6.535757 7.945884 7.753719 4.856350 23 C 7.435693 5.473956 5.729477 14.582976 4.342031 24 C 2.466433 6.778062 8.608759 5.377406 5.610159 25 C 6.440459 1.323728 1.358120 11.771083 4.194729 26 C 3.756660 7.925054 9.624086 4.811643 6.886120 27 C 2.853945 6.639336 8.662656 4.813086 5.702762 28 C 4.896072 8.798287 10.559091 3.489973 7.996396 29 C 4.240832 7.655524 9.687520 3.490050 6.999167 30 C 5.097346 8.683743 10.594573 2.566746 8.052876 31 C 6.491715 9.819472 11.732796 1.139251 9.373017 32 H 3.328640 5.017143 6.181447 10.939190 2.149086 33 H 2.987896 2.755975 4.136235 9.507173 2.166898 34 H 4.095883 3.318614 3.923675 11.155743 2.195902 35 H 2.854862 5.355913 7.269568 9.385983 2.856641 36 H 4.094916 5.597531 7.129182 11.117689 2.798086 37 H 3.254419 6.442145 8.076959 10.134078 3.518617 38 H 3.833182 1.960758 4.114771 9.801348 1.955479 39 H 5.346266 3.625999 5.115847 11.656798 2.728311 40 H 7.613899 6.153404 6.008197 15.118232 4.741153 41 H 7.628961 5.393440 6.088202 14.109108 4.724213 42 H 6.425551 3.234609 2.151924 12.873220 4.067235 43 H 3.358718 7.395074 8.675444 7.720146 5.872808 44 H 7.146796 2.103850 2.153631 11.939499 5.031598 45 H 4.116084 8.301129 9.832659 5.609724 7.160062 46 H 2.483241 5.942089 8.064564 5.626129 4.947900 47 H 5.857796 9.724184 11.395922 3.478333 8.963509 48 H 4.867931 7.822794 9.927078 3.478664 7.336132 11 12 13 14 15 11 C 0.000000 12 C 2.561494 0.000000 13 C 2.542118 2.548998 0.000000 14 C 1.539194 3.931265 3.090833 0.000000 15 C 1.512382 2.932299 3.901842 2.501604 0.000000 16 C 3.176331 3.130077 1.395662 3.833354 4.515114 17 C 3.587498 3.661192 1.399138 3.650420 4.950493 18 C 3.694909 4.496614 5.963357 4.307199 2.230848 19 C 4.454573 4.435649 2.456131 4.847904 5.850367 20 C 4.761620 4.831935 2.446754 4.698684 6.201181 21 C 4.966244 2.544039 3.745260 6.210028 5.466379 22 C 3.929330 4.628461 6.235613 4.774068 2.449230 23 C 5.082786 5.114027 2.797808 5.184012 6.549743 24 C 4.966406 5.625929 7.113706 5.368073 3.597952 25 C 5.710549 3.501736 4.360421 6.669805 6.190108 26 C 6.195825 6.740929 8.397963 6.652748 4.744314 27 C 5.260369 5.916962 7.161167 5.416202 4.145352 28 C 7.392874 7.880237 9.514951 7.733133 5.995115 29 C 6.625817 7.185804 8.438931 6.694597 5.532187 30 C 7.585348 8.082449 9.540735 7.758452 6.332368 31 C 8.960347 9.406292 10.844854 9.065822 7.742234 32 H 1.091215 2.832737 2.644731 2.146588 2.104378 33 H 2.799381 1.090369 3.484065 4.167358 2.589330 34 H 2.787196 1.087543 2.836911 4.262601 3.157548 35 H 2.178729 4.220459 3.557131 1.089206 2.780592 36 H 2.179370 4.272279 2.725236 1.091359 3.454320 37 H 2.166133 4.720506 4.033387 1.091934 2.712839 38 H 3.240716 2.428921 2.772288 3.814145 3.778172 39 H 3.784879 3.897366 2.135398 3.675199 4.990179 40 H 5.161848 5.118424 3.429878 5.618672 6.485072 41 H 5.641413 5.735502 3.428759 5.402082 7.056112 42 H 5.159989 2.881583 4.049170 6.488649 5.649980 43 H 4.959689 5.505876 7.233140 5.808813 3.506326 44 H 6.560473 4.484940 5.162196 7.392583 7.028123 45 H 6.377742 6.891162 8.647133 6.961735 4.872318 46 H 4.620595 5.351777 6.340293 4.655566 3.748942 47 H 8.326516 8.764978 10.487003 8.707622 6.886569 48 H 7.089503 7.632787 8.701210 7.018235 6.161272 16 17 18 19 20 16 C 0.000000 17 C 2.368560 0.000000 18 C 6.687692 6.884204 0.000000 19 C 1.385128 2.784603 8.044207 0.000000 20 C 2.755796 1.393037 8.215027 2.425391 0.000000 21 C 3.911404 4.439493 6.841920 4.701765 5.155483 22 C 6.692919 7.346077 1.372860 8.039774 8.606619 23 C 2.362247 2.383250 8.695118 1.384635 1.383730 24 C 7.974178 7.882857 1.474020 9.324629 9.248407 25 C 5.037609 4.498988 7.288669 5.743078 5.261437 26 C 9.174530 9.233244 2.513620 10.539305 10.595920 27 C 8.206490 7.699521 2.493127 9.509389 9.068390 28 C 10.381864 10.244410 3.785558 11.740640 11.621043 29 C 9.534107 8.880719 3.773157 10.822184 10.241231 30 C 10.551312 10.093940 4.284589 11.877295 11.467667 31 C 11.900969 11.319643 5.712075 13.214178 12.685354 32 H 2.756727 3.865056 4.311622 3.983645 4.833016 33 H 4.157836 4.518545 3.669998 5.493694 5.777840 34 H 2.910828 4.132549 4.833404 4.188156 5.130974 35 H 4.562572 3.853172 4.156622 5.574175 4.994381 36 H 3.365223 3.039377 5.375365 4.142175 3.870307 37 H 4.551151 4.655719 4.291715 5.509339 5.596684 38 H 4.063708 2.945368 4.992813 5.126226 4.269538 39 H 3.350758 1.081213 6.696434 3.865774 2.141236 40 H 2.152851 3.866281 8.685732 1.081740 3.410114 41 H 3.837993 2.163878 8.984073 3.400418 1.082250 42 H 3.852098 4.923526 7.106164 4.573474 5.522443 43 H 7.605933 8.382065 2.217519 8.940660 9.628221 44 H 5.926067 5.063426 7.994602 6.533804 5.739444 45 H 9.279558 9.605566 2.744752 10.645781 10.942099 46 H 7.469081 6.761943 2.688081 8.726822 8.117874 47 H 11.299999 11.263968 4.656208 12.667236 12.639341 48 H 9.886442 8.978807 4.638353 11.122157 10.307782 21 22 23 24 25 21 C 0.000000 22 C 6.888129 0.000000 23 C 5.245059 8.879907 0.000000 24 C 7.834182 2.540365 9.866074 0.000000 25 C 2.101804 7.698738 5.813788 7.982240 0.000000 26 C 8.842501 3.024313 11.158165 1.405795 9.066316 27 C 8.046469 3.785263 9.860894 1.404793 7.841633 28 C 9.887983 4.408903 12.278475 2.429869 9.899948 29 C 9.180674 4.965806 11.107837 2.430211 8.787319 30 C 10.048444 5.224218 12.263411 2.810661 9.778718 31 C 11.275098 6.627506 13.542358 4.238156 10.857096 32 H 5.018878 4.211461 4.849269 5.697519 6.111910 33 H 3.174893 3.867410 6.154142 4.705500 3.871163 34 H 2.648758 4.654983 5.121506 6.101685 4.152080 35 H 6.484865 4.917832 5.722606 4.969469 6.616573 36 H 6.265752 5.791729 4.325757 6.438967 6.715568 37 H 7.080955 4.620371 5.945115 5.356996 7.676590 38 H 3.728968 5.724728 5.171015 5.695334 3.201714 39 H 4.800557 7.348298 3.363889 7.528729 4.423787 40 H 5.210331 8.530616 2.161018 10.028728 6.485664 41 H 5.935163 9.478563 2.144717 9.923460 5.730526 42 H 1.078938 6.945405 5.344866 8.211466 3.158402 43 H 7.615454 1.078086 9.845081 2.947814 8.498386 44 H 3.144734 8.517797 6.420927 8.547986 1.079279 45 H 8.963404 2.724426 11.382385 2.165648 9.414660 46 H 7.487525 4.060427 8.978237 2.149668 7.174851 47 H 10.715114 5.062249 13.256898 3.409759 10.788938 48 H 9.532755 5.906366 11.277795 3.410265 8.916531 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789958 0.000000 29 C 2.789884 1.387100 2.427409 0.000000 30 C 2.415173 2.415168 1.404689 1.402946 0.000000 31 C 3.720112 3.720995 2.454372 2.453756 1.427495 32 H 6.815224 6.165404 8.087827 7.546954 8.415607 33 H 5.763638 5.053981 6.877408 6.292893 7.113375 34 H 7.109794 6.592747 8.337610 7.900525 8.695229 35 H 6.317780 4.758549 7.264223 5.951732 7.113911 36 H 7.736982 6.421649 8.806096 7.671208 8.784483 37 H 6.530842 5.544328 7.630506 6.802018 7.755689 38 H 7.006771 5.387326 7.874978 6.469648 7.646954 39 H 8.910942 7.166737 9.816111 8.257640 9.531622 40 H 11.183025 10.321769 12.432103 11.660870 12.658982 41 H 11.298374 9.613590 12.252897 10.711955 11.992609 42 H 9.148892 8.583584 10.272706 9.771455 10.563893 43 H 2.913213 4.327008 4.249291 5.325139 5.300091 44 H 9.629487 8.260514 10.352129 9.086781 10.108109 45 H 1.082566 3.403698 2.126933 3.872323 3.387904 46 H 3.394051 1.081408 3.871353 2.141837 3.395699 47 H 2.144271 3.872659 1.082703 3.409025 2.159718 48 H 3.872732 2.146163 3.409224 1.082849 2.157927 31 32 33 34 35 31 C 0.000000 32 H 9.816286 0.000000 33 H 8.432183 3.253667 0.000000 34 H 10.057130 2.632456 1.772284 0.000000 35 H 8.356342 3.059425 4.297217 4.778602 0.000000 36 H 10.067942 2.486554 4.741140 4.552752 1.773524 37 H 9.065618 2.470254 4.858922 4.899757 1.770834 38 H 8.817877 4.055027 2.621390 3.477145 3.515539 39 H 10.689545 4.328691 4.566161 4.595423 3.561097 40 H 14.021897 4.508076 6.167369 4.669016 6.441236 41 H 13.149814 5.808091 6.629904 6.127516 5.549121 42 H 11.835220 4.988501 3.552097 2.549843 6.918548 43 H 6.632485 5.139604 4.709247 5.435419 5.970750 44 H 11.090753 7.044811 4.769222 5.203399 7.220504 45 H 4.579377 6.842415 5.929133 7.100006 6.786594 46 H 4.592890 5.613865 4.609421 6.122402 3.889524 47 H 2.678391 8.958474 7.743058 9.156606 8.285821 48 H 2.677608 8.078236 6.803782 8.440714 6.156179 36 37 38 39 40 36 H 0.000000 37 H 1.768122 0.000000 38 H 4.040281 4.840998 0.000000 39 H 3.207879 4.735084 2.459770 0.000000 40 H 4.937189 6.150134 6.102390 4.947449 0.000000 41 H 4.538583 6.299935 4.812029 2.486366 4.298410 42 H 6.528573 7.260005 4.555752 5.458877 4.870946 43 H 6.819125 5.574571 6.720900 8.407293 9.362305 44 H 7.412673 8.430336 3.729256 4.827467 7.311552 45 H 8.044659 6.756741 7.506368 9.395129 11.200417 46 H 5.595376 4.922580 4.515906 6.170655 9.592721 47 H 9.789634 8.549083 8.889631 10.863756 13.319580 48 H 7.917054 7.203551 6.577620 8.250016 12.018849 41 42 43 44 45 41 H 0.000000 42 H 6.391082 0.000000 43 H 10.519968 7.597640 0.000000 44 H 6.029227 4.172248 9.318992 0.000000 45 H 11.716049 9.146741 2.245959 10.058632 0.000000 46 H 8.613607 8.089375 4.808026 7.569504 4.299086 47 H 13.294245 11.050644 4.690813 11.246978 2.446039 48 H 10.675872 10.211645 6.345958 9.102065 4.955152 46 47 48 46 H 0.000000 47 H 4.954055 0.000000 48 H 2.469714 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2682354 0.0616613 0.0587499 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 3072.3617617346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000405 -0.000164 0.000232 Rot= 1.000000 0.000005 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1639 718. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1639 718. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82407203 A.U. after 12 cycles NFock= 12 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 -0.000059328 -0.000021973 -0.000018960 2 9 0.000001916 -0.000006449 -0.000003868 3 9 -0.000012992 0.000043934 0.000010175 4 8 0.000281108 0.000053972 0.000172101 5 7 0.000781764 0.000533451 0.000502186 6 7 0.000014674 -0.000017399 0.000013549 7 7 0.000060250 0.000047072 0.000046935 8 7 -0.000044717 -0.000025086 -0.000027970 9 7 0.037808754 0.011866645 -0.016746882 10 6 -0.000336012 -0.000128637 0.000178281 11 6 0.000000045 0.000177432 -0.000186331 12 6 -0.000288601 -0.000217168 -0.000242820 13 6 0.000017476 -0.000021413 -0.000029526 14 6 0.000023490 -0.000051659 0.000047521 15 6 -0.000042475 -0.000109126 0.000079003 16 6 0.000004222 -0.000014212 0.000002256 17 6 -0.000007961 0.000049781 0.000018161 18 6 -0.000044136 0.000023306 0.000079518 19 6 -0.000015191 0.000063095 0.000016096 20 6 0.000025553 -0.000113386 -0.000028217 21 6 -0.000538385 -0.000374785 -0.000347995 22 6 -0.000009203 0.000164526 -0.000013012 23 6 0.000004845 -0.000010287 -0.000003423 24 6 0.000186589 -0.000142264 -0.000121692 25 6 -0.000045204 -0.000026745 -0.000021570 26 6 -0.000246809 -0.000036201 0.000009337 27 6 -0.000189946 0.000078784 0.000207530 28 6 0.000072754 0.000131659 -0.000581705 29 6 0.000518860 0.000004614 0.000318545 30 6 -0.001135711 -0.000357048 0.000489388 31 6 -0.036877334 -0.011558546 0.016336805 32 1 0.000069504 -0.000082243 0.000011010 33 1 0.000031409 -0.000050359 -0.000165011 34 1 0.000125571 0.000103388 0.000103473 35 1 0.000003378 -0.000003945 -0.000002631 36 1 0.000004269 0.000045489 -0.000042537 37 1 -0.000035659 -0.000010181 0.000009743 38 1 -0.000212312 -0.000050676 -0.000146727 39 1 -0.000015998 0.000053756 0.000009346 40 1 0.000006368 -0.000030067 -0.000007914 41 1 -0.000004251 0.000017163 0.000004043 42 1 0.000108065 0.000067862 0.000075167 43 1 0.000014131 -0.000069066 -0.000022456 44 1 0.000010007 0.000007248 0.000010483 45 1 -0.000031233 0.000029796 0.000022008 46 1 -0.000006814 -0.000058114 -0.000002242 47 1 0.000019344 0.000017742 0.000014992 48 1 0.000005927 0.000006320 -0.000024160 ------------------------------------------------------------------- Cartesian Forces: Max 0.037808754 RMS 0.005011335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020159 RMS 0.002669620 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 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)= 0.00315995 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33064 -0.00004 0.00000 -0.00004 -0.00004 3.33059 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R4 2.56432 0.00000 0.00000 0.00000 0.00000 2.56433 R5 2.68099 0.00001 0.00000 0.00002 0.00002 2.68101 R6 1.84206 -0.00000 0.00000 -0.00000 -0.00000 1.84205 R7 2.57202 0.00000 0.00000 0.00000 0.00000 2.57202 R8 2.75972 0.00000 0.00000 0.00000 0.00000 2.75972 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45176 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50148 0.00000 0.00000 0.00000 0.00000 2.50149 R13 2.50624 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56648 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97179 -0.00001 0.00000 -0.00002 -0.00002 2.97177 R17 2.93558 0.00000 0.00000 0.00000 0.00000 2.93558 R18 2.91839 -0.00001 0.00000 -0.00001 -0.00001 2.91838 R19 2.90866 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85799 0.00001 0.00000 0.00001 0.00001 2.85800 R21 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R22 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R23 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 R28 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88733 0.00000 0.00000 0.00001 0.00001 1.88734 A3 2.10646 0.00002 0.00000 0.00002 0.00002 2.10648 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27028 -0.00001 0.00000 -0.00001 -0.00001 2.27028 A6 1.96555 0.00004 0.00000 0.00004 0.00004 1.96559 A7 1.79842 0.00000 0.00000 0.00000 0.00000 1.79842 A8 1.79877 -0.00000 0.00000 -0.00000 -0.00000 1.79877 A9 1.87246 -0.00002 0.00000 -0.00003 -0.00003 1.87243 A10 1.90479 -0.00003 0.00000 -0.00003 -0.00003 1.90476 A11 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A12 1.92072 0.00001 0.00000 0.00002 0.00002 1.92073 A13 1.90740 0.00002 0.00000 0.00002 0.00002 1.90742 A14 1.93279 0.00001 0.00000 0.00001 0.00001 1.93281 A15 1.94961 0.00001 0.00000 0.00001 0.00001 1.94962 A16 1.98289 0.00001 0.00000 0.00002 0.00002 1.98290 A17 1.85270 0.00001 0.00000 0.00001 0.00001 1.85271 A18 1.92198 0.00001 0.00000 0.00002 0.00002 1.92200 A19 1.88806 -0.00002 0.00000 -0.00002 -0.00002 1.88804 A20 1.86286 -0.00003 0.00000 -0.00004 -0.00004 1.86282 A21 1.96179 0.00000 0.00000 0.00000 0.00000 1.96179 A22 1.88710 0.00001 0.00000 0.00002 0.00002 1.88712 A23 1.87064 -0.00001 0.00000 -0.00001 -0.00001 1.87063 A24 1.89943 -0.00001 0.00000 -0.00001 -0.00001 1.89942 A25 1.94213 0.00001 0.00000 0.00001 0.00001 1.94215 A26 1.90116 -0.00001 0.00000 -0.00001 -0.00001 1.90115 A27 2.15199 -0.00001 0.00000 -0.00001 -0.00001 2.15198 A28 2.10867 0.00001 0.00000 0.00001 0.00001 2.10868 A29 2.02247 -0.00000 0.00000 -0.00000 -0.00000 2.02247 A30 1.93405 0.00000 0.00000 0.00000 0.00000 1.93405 A31 1.93269 -0.00000 0.00000 -0.00000 -0.00000 1.93269 A32 1.91386 -0.00000 0.00000 -0.00000 -0.00000 1.91386 A33 1.89971 -0.00002 0.00000 -0.00002 -0.00002 1.89969 A34 1.89474 0.00001 0.00000 0.00001 0.00001 1.89476 A35 1.88776 0.00001 0.00000 0.00001 0.00001 1.88777 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20511 A39 2.08541 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A40 2.03229 0.00000 0.00000 0.00000 0.00000 2.03229 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13621 -0.00000 0.00000 -0.00000 -0.00000 2.13621 A43 2.06433 0.00001 0.00000 0.00001 0.00001 2.06433 A44 2.08261 -0.00000 0.00000 -0.00001 -0.00001 2.08260 A45 1.99616 -0.00004 0.00000 -0.00005 -0.00005 1.99611 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20434 0.00002 0.00000 0.00002 0.00002 2.20436 A48 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A49 2.11287 0.00000 0.00000 0.00000 0.00000 2.11287 A50 2.12741 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10146 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25474 -0.00002 0.00000 -0.00002 -0.00002 2.25472 A60 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13546 0.00000 0.00000 0.00000 0.00000 2.13546 A63 2.12167 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99609 0.00000 0.00000 0.00000 0.00000 1.99609 A67 2.12721 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09283 0.00011 0.00000 0.00013 0.00013 2.09296 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09666 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09792 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14122 0.00001 0.00000 0.00001 0.00001 3.14123 A85 3.14099 0.00003 0.00000 0.00003 0.00003 3.14102 D1 0.00898 0.00002 0.00000 0.00003 0.00003 0.00901 D2 3.11085 0.00005 0.00000 0.00005 0.00005 3.11091 D3 -0.00440 -0.00003 0.00000 -0.00004 -0.00004 -0.00444 D4 3.13543 0.00004 0.00000 0.00005 0.00005 3.13548 D5 -2.77383 -0.00015 0.00000 -0.00017 -0.00017 -2.77400 D6 -0.69323 -0.00016 0.00000 -0.00018 -0.00018 -0.69341 D7 1.43364 -0.00016 0.00000 -0.00018 -0.00018 1.43345 D8 -3.10860 -0.00015 0.00000 -0.00018 -0.00018 -3.10877 D9 -0.00878 0.00003 0.00000 0.00003 0.00003 -0.00874 D10 -0.98283 -0.00006 0.00000 -0.00007 -0.00007 -0.98291 D11 1.11415 -0.00007 0.00000 -0.00008 -0.00008 1.11407 D12 -3.12199 -0.00007 0.00000 -0.00008 -0.00008 -3.12208 D13 2.21033 -0.00029 0.00000 -0.00034 -0.00034 2.20999 D14 -1.97587 -0.00029 0.00000 -0.00034 -0.00034 -1.97621 D15 0.07117 -0.00030 0.00000 -0.00035 -0.00035 0.07082 D16 0.00627 -0.00003 0.00000 -0.00004 -0.00004 0.00623 D17 -3.13861 0.00001 0.00000 0.00001 0.00001 -3.13860 D18 3.10091 0.00017 0.00000 0.00020 0.00020 3.10111 D19 -0.04397 0.00022 0.00000 0.00025 0.00025 -0.04372 D20 -0.01093 -0.00001 0.00000 -0.00001 -0.00001 -0.01094 D21 -3.10996 -0.00003 0.00000 -0.00004 -0.00004 -3.11000 D22 0.00758 -0.00002 0.00000 -0.00002 -0.00002 0.00755 D23 -3.13500 -0.00003 0.00000 -0.00003 -0.00003 -3.13503 D24 0.00870 -0.00002 0.00000 -0.00002 -0.00002 0.00868 D25 -3.13477 -0.00002 0.00000 -0.00003 -0.00003 -3.13480 D26 -0.00088 0.00002 0.00000 0.00002 0.00002 -0.00086 D27 -3.13904 -0.00002 0.00000 -0.00003 -0.00003 -3.13907 D28 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D29 3.13838 0.00000 0.00000 0.00000 0.00000 3.13839 D30 -0.92276 -0.00002 0.00000 -0.00002 -0.00002 -0.92278 D31 1.26441 0.00002 0.00000 0.00003 0.00003 1.26443 D32 -2.97702 -0.00001 0.00000 -0.00001 -0.00001 -2.97703 D33 -2.99310 0.00002 0.00000 0.00002 0.00002 -2.99308 D34 -0.80593 0.00006 0.00000 0.00007 0.00007 -0.80587 D35 1.23582 0.00003 0.00000 0.00004 0.00004 1.23586 D36 1.16410 -0.00002 0.00000 -0.00002 -0.00002 1.16408 D37 -2.93192 0.00002 0.00000 0.00003 0.00003 -2.93189 D38 -0.89016 -0.00000 0.00000 -0.00001 -0.00001 -0.89017 D39 1.13822 0.00001 0.00000 0.00001 0.00001 1.13823 D40 -0.95161 -0.00000 0.00000 -0.00000 -0.00000 -0.95161 D41 -3.04668 0.00000 0.00000 0.00001 0.00001 -3.04667 D42 -3.09459 -0.00003 0.00000 -0.00003 -0.00003 -3.09462 D43 1.09877 -0.00004 0.00000 -0.00004 -0.00004 1.09873 D44 -0.99630 -0.00003 0.00000 -0.00003 -0.00003 -0.99633 D45 -0.98377 0.00001 0.00000 0.00002 0.00002 -0.98375 D46 -3.07360 0.00000 0.00000 0.00000 0.00000 -3.07360 D47 1.11452 0.00001 0.00000 0.00001 0.00001 1.11453 D48 -3.10092 -0.00001 0.00000 -0.00001 -0.00001 -3.10093 D49 0.05208 -0.00004 0.00000 -0.00004 -0.00004 0.05204 D50 1.12798 0.00000 0.00000 0.00001 0.00001 1.12798 D51 -2.00221 -0.00002 0.00000 -0.00003 -0.00003 -2.00224 D52 -0.99071 -0.00003 0.00000 -0.00004 -0.00004 -0.99074 D53 2.16229 -0.00006 0.00000 -0.00007 -0.00007 2.16222 D54 1.11860 0.00002 0.00000 0.00002 0.00002 1.11862 D55 -0.99134 0.00004 0.00000 0.00005 0.00005 -0.99130 D56 -3.07322 0.00003 0.00000 0.00004 0.00004 -3.07318 D57 -1.10189 -0.00002 0.00000 -0.00002 -0.00002 -1.10191 D58 3.07136 0.00000 0.00000 0.00001 0.00001 3.07136 D59 0.98948 -0.00000 0.00000 -0.00000 -0.00000 0.98948 D60 -3.13169 0.00003 0.00000 0.00003 0.00003 -3.13165 D61 1.04156 0.00005 0.00000 0.00006 0.00006 1.04162 D62 -1.04032 0.00004 0.00000 0.00005 0.00005 -1.04027 D63 1.93080 -0.00005 0.00000 -0.00006 -0.00006 1.93074 D64 -1.25610 -0.00003 0.00000 -0.00003 -0.00003 -1.25613 D65 -2.15055 -0.00002 0.00000 -0.00002 -0.00002 -2.15056 D66 0.94574 0.00001 0.00000 0.00001 0.00001 0.94575 D67 -0.10502 -0.00005 0.00000 -0.00006 -0.00006 -0.10508 D68 2.99126 -0.00003 0.00000 -0.00003 -0.00003 2.99123 D69 0.00681 -0.00002 0.00000 -0.00002 -0.00002 0.00679 D70 -3.13404 -0.00003 0.00000 -0.00004 -0.00004 -3.13408 D71 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D72 -0.00333 -0.00001 0.00000 -0.00001 -0.00001 -0.00334 D73 3.13489 0.00001 0.00000 0.00001 0.00001 3.13490 D74 0.00262 -0.00001 0.00000 -0.00001 -0.00001 0.00261 D75 0.00389 -0.00002 0.00000 -0.00002 -0.00002 0.00387 D76 -3.12838 -0.00003 0.00000 -0.00004 -0.00004 -3.12842 D77 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D78 0.00287 -0.00001 0.00000 -0.00001 -0.00001 0.00286 D79 0.00124 0.00002 0.00000 0.00002 0.00002 0.00126 D80 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D81 -0.00242 0.00003 0.00000 0.00004 0.00004 -0.00238 D82 -3.13994 -0.00001 0.00000 -0.00002 -0.00002 -3.13996 D83 3.12976 0.00005 0.00000 0.00006 0.00006 3.12982 D84 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D85 -0.00059 0.00003 0.00000 0.00004 0.00004 -0.00055 D86 -3.14023 -0.00004 0.00000 -0.00005 -0.00005 -3.14028 D87 -3.14112 0.00005 0.00000 0.00005 0.00005 -3.14107 D88 0.00242 -0.00003 0.00000 -0.00004 -0.00004 0.00239 D89 -3.10136 -0.00003 0.00000 -0.00004 -0.00004 -3.10140 D90 0.03889 0.00001 0.00000 0.00001 0.00001 0.03889 D91 0.03912 -0.00004 0.00000 -0.00005 -0.00005 0.03907 D92 -3.10382 -0.00000 0.00000 -0.00001 -0.00001 -3.10382 D93 3.14094 0.00002 0.00000 0.00003 0.00003 3.14097 D94 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D95 -0.00157 0.00003 0.00000 0.00004 0.00004 -0.00153 D96 3.14115 0.00001 0.00000 0.00002 0.00002 3.14117 D97 -3.14035 -0.00005 0.00000 -0.00006 -0.00006 -3.14040 D98 0.00011 -0.00003 0.00000 -0.00003 -0.00003 0.00008 D99 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D100 3.13768 0.00002 0.00000 0.00002 0.00002 3.13770 D101 -3.14104 0.00001 0.00000 0.00002 0.00002 -3.14102 D102 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D103 0.00188 -0.00002 0.00000 -0.00003 -0.00003 0.00185 D104 -3.13625 -0.00004 0.00000 -0.00005 -0.00005 -3.13630 D105 3.14131 -0.00001 0.00000 -0.00001 -0.00001 3.14129 D106 0.00140 -0.00005 0.00000 -0.00006 -0.00006 0.00134 D107 -0.00159 0.00003 0.00000 0.00003 0.00003 -0.00156 D108 -3.14150 -0.00001 0.00000 -0.00001 -0.00001 -3.14151 D109 -0.00104 0.00001 0.00000 0.00001 0.00001 -0.00103 D110 -3.14060 -0.00001 0.00000 -0.00001 -0.00001 -3.14061 D111 3.13716 0.00002 0.00000 0.00003 0.00003 3.13718 D112 -0.00241 0.00001 0.00000 0.00001 0.00001 -0.00239 D113 0.00047 -0.00002 0.00000 -0.00002 -0.00002 0.00045 D114 -3.14052 -0.00002 0.00000 -0.00002 -0.00002 -3.14054 D115 3.14037 0.00002 0.00000 0.00002 0.00002 3.14039 D116 -0.00062 0.00002 0.00000 0.00002 0.00002 -0.00060 D117 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13944 0.00002 0.00000 0.00002 0.00002 3.13946 D120 -0.00238 0.00001 0.00000 0.00002 0.00002 -0.00236 D121 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D122 -3.14096 0.00001 0.00000 0.00001 0.00001 -3.14096 D123 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D124 0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044880 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.086817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748289 -1.721004 2.548448 2 9 0 -3.589176 -1.145837 1.744289 3 9 0 -7.060307 -1.214335 -1.411834 4 8 0 -0.923485 0.299053 -1.308024 5 7 0 -2.147798 2.078110 0.709186 6 7 0 1.556715 -1.009749 0.216704 7 7 0 -1.848956 2.794261 -0.408976 8 7 0 -3.397382 3.876914 0.820041 9 7 0 8.717355 0.921003 -1.619931 10 6 0 -1.592538 -0.203772 -0.162456 11 6 0 -0.892389 -1.555623 0.231683 12 6 0 -1.459658 0.822404 0.996200 13 6 0 -3.078225 -0.474144 -0.485907 14 6 0 -0.815823 -2.525824 -0.960779 15 6 0 0.479170 -1.372029 0.841959 16 6 0 -3.997915 -0.929018 0.460209 17 6 0 -3.576726 -0.282213 -1.779060 18 6 0 2.664139 -0.969711 1.044495 19 6 0 -5.331291 -1.184790 0.185852 20 6 0 -4.908482 -0.523332 -2.108974 21 6 0 -3.068910 2.744900 1.427979 22 6 0 2.411531 -1.325546 2.346139 23 6 0 -5.758982 -0.971337 -1.113661 24 6 0 3.968168 -0.567504 0.487086 25 6 0 -2.627944 3.858840 -0.298943 26 6 0 5.132928 -0.556405 1.273976 27 6 0 4.067570 -0.184770 -0.860805 28 6 0 6.353012 -0.175707 0.738905 29 6 0 5.283759 0.197949 -1.407480 30 6 0 6.437754 0.205595 -0.610124 31 6 0 7.692827 0.599248 -1.166396 32 1 0 -1.519979 -2.009727 1.000235 33 1 0 -0.403149 1.042501 1.151914 34 1 0 -1.878323 0.430620 1.920308 35 1 0 -0.188758 -2.117523 -1.752264 36 1 0 -1.810760 -2.720997 -1.364611 37 1 0 -0.388604 -3.476176 -0.634230 38 1 0 -1.099275 1.256065 -1.366410 39 1 0 -2.894429 0.057730 -2.545826 40 1 0 -6.002826 -1.534836 0.958296 41 1 0 -5.276475 -0.370780 -3.115242 42 1 0 -3.464335 2.377607 2.362239 43 1 0 3.090068 -1.376403 3.182359 44 1 0 -2.636411 4.638543 -1.045158 45 1 0 5.094057 -0.850007 2.315252 46 1 0 3.178181 -0.189307 -1.475963 47 1 0 7.241149 -0.173444 1.358167 48 1 0 5.344243 0.491322 -2.448089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448718 0.000000 3 F 8.770104 4.691967 0.000000 4 O 4.663457 4.302352 6.321527 0.000000 5 N 5.118932 3.680060 6.282648 2.955186 0.000000 6 N 2.568359 5.369565 8.771948 3.192045 4.847765 7 N 5.989963 4.815525 6.650770 2.809065 1.361053 8 N 7.177093 5.110680 6.657260 4.842512 2.193045 9 N 9.373451 12.924415 15.922864 9.665914 11.172074 10 C 3.889789 2.917143 5.699007 1.418729 2.505006 11 C 2.843691 3.119064 6.392248 2.410702 3.874025 12 C 3.708561 2.994738 6.427613 2.422980 1.460380 13 C 5.040255 2.384536 4.154781 2.432409 2.967818 14 C 3.925412 4.112571 6.396642 2.848175 5.075347 15 C 1.762473 4.173344 7.870716 3.063068 4.338438 16 C 5.245421 1.364896 3.600582 3.753256 3.539455 17 C 6.285157 3.627669 3.624781 2.756707 3.715418 18 C 2.548881 6.294813 10.032858 4.473830 5.705819 19 C 6.544516 2.337779 2.354351 4.884897 4.588575 20 C 7.424625 4.120159 2.365130 4.147052 4.725558 21 C 5.980866 3.938091 6.298519 4.250969 1.345258 22 C 1.721536 6.033490 10.190704 5.207164 5.920470 23 C 7.504507 3.592546 1.356983 5.003369 5.065822 24 C 3.993419 7.682999 11.209441 5.282198 6.667356 25 C 7.116266 5.490497 6.827992 4.073759 2.101872 26 C 4.712284 8.754640 12.502857 6.639177 7.763287 27 C 5.000064 8.144687 11.188981 5.034354 6.798257 28 C 6.088949 10.039873 13.624300 7.573818 8.794564 29 C 6.316821 9.511487 12.424594 6.208864 7.952567 30 C 6.786632 10.387924 13.596198 7.394839 8.885865 31 C 8.210374 11.781383 14.866213 8.622702 10.126339 32 H 2.761406 2.362519 6.094749 3.318785 4.145995 33 H 3.303495 3.910307 7.482237 2.621976 2.076606 34 H 3.452990 2.333070 6.376677 3.369148 2.062439 35 H 4.419435 4.973218 6.939008 2.564568 5.244035 36 H 4.781291 3.912691 5.461686 3.148199 5.238860 37 H 3.808227 4.618603 7.087469 3.872008 5.979098 38 H 5.253812 4.652438 6.452816 0.974773 2.466426 39 H 6.510370 4.509583 4.500959 2.339874 3.903140 40 H 6.938357 2.568037 2.615053 5.856540 5.289298 41 H 8.378441 5.202185 2.606768 4.760592 5.514701 42 H 5.880433 3.579399 6.330615 4.924138 2.134374 43 H 2.450412 6.836191 11.142845 6.251344 6.744292 44 H 8.050716 6.492135 7.345849 4.672728 3.142019 45 H 4.438323 8.707012 12.718195 7.117533 7.974822 46 H 4.944325 7.555269 10.289870 4.134049 6.187254 47 H 6.780040 10.880744 14.604384 8.601923 9.676931 48 H 7.140207 10.003114 12.564074 6.373470 8.283535 6 7 8 9 10 6 N 0.000000 7 N 5.143983 0.000000 8 N 6.984738 2.253940 0.000000 9 N 7.640406 10.799187 12.706602 0.000000 10 C 3.272790 3.019060 4.568891 10.472977 0.000000 11 C 2.509246 4.499661 6.011124 10.095015 1.572594 12 C 3.614264 2.452405 3.621579 10.508352 1.553441 13 C 4.718390 3.492777 4.554017 11.931813 1.544340 14 C 3.051866 5.447490 7.129574 10.158572 2.575370 15 C 1.297418 4.933860 6.525300 8.898685 2.581792 16 C 5.560551 4.385922 4.856656 13.016438 2.588346 17 C 5.555592 3.785104 4.907732 12.353845 2.560579 18 C 1.383195 6.053766 7.764160 6.878619 4.490288 19 C 6.890299 5.321027 5.455552 14.319905 3.880978 20 C 6.887971 4.822563 5.497701 13.710897 3.858307 21 C 6.079555 2.205704 1.326249 12.309850 3.661124 22 C 2.316232 6.535688 7.945944 7.780753 4.856335 23 C 7.435776 5.473994 5.729040 14.608272 4.342028 24 C 2.466535 6.778150 8.609009 5.404623 5.610317 25 C 6.440530 1.323730 1.358119 11.793715 4.194701 26 C 3.756680 7.925023 9.624269 4.837928 6.886187 27 C 2.854121 6.639582 8.663026 4.839370 5.703058 28 C 4.896201 8.798331 10.559380 3.515253 7.996562 29 C 4.241151 7.655943 9.688077 3.515327 6.999637 30 C 5.097573 8.683963 10.594992 2.593858 8.053172 31 C 6.492588 9.820254 11.733787 1.165709 9.373939 32 H 3.328652 5.017210 6.181395 10.966196 2.149090 33 H 2.987878 2.755975 4.136359 9.533178 2.166890 34 H 4.095903 3.318618 3.923655 11.182225 2.195913 35 H 2.854938 5.355959 7.269477 9.411110 2.856664 36 H 4.094973 5.597567 7.128990 11.143184 2.798074 37 H 3.254476 6.442184 8.076854 10.159984 3.518615 38 H 3.833333 1.960802 4.114695 9.825618 1.955489 39 H 5.346379 3.625981 5.115486 11.680584 2.728325 40 H 7.613957 6.153467 6.007870 15.144707 4.741145 41 H 7.629064 5.393444 6.087722 14.132655 4.724217 42 H 6.425609 3.234607 2.151925 12.898564 4.067090 43 H 3.358678 7.395004 8.675534 7.746381 5.872789 44 H 7.146874 2.103851 2.153630 11.960705 5.031585 45 H 4.116092 8.301056 9.832801 5.634752 7.160112 46 H 2.483424 5.942410 8.064974 5.651191 4.948259 47 H 5.857913 9.724201 11.396198 3.499438 8.963663 48 H 4.868234 7.823274 9.927684 3.499765 7.336634 11 12 13 14 15 11 C 0.000000 12 C 2.561502 0.000000 13 C 2.542126 2.549007 0.000000 14 C 1.539194 3.931275 3.090850 0.000000 15 C 1.512389 2.932300 3.901856 2.501623 0.000000 16 C 3.176342 3.130099 1.395663 3.833367 4.515118 17 C 3.587523 3.661179 1.399138 3.650474 4.950529 18 C 3.694976 4.496633 5.963426 4.307290 2.230912 19 C 4.454601 4.435656 2.456132 4.847947 5.850384 20 C 4.761648 4.831925 2.446755 4.698742 6.201216 21 C 4.966172 2.544035 3.745036 6.209920 5.466388 22 C 3.929345 4.628404 6.235606 4.774116 2.449232 23 C 5.082820 5.114021 2.797809 5.184074 6.549775 24 C 4.966551 5.626041 7.113866 5.368231 3.598097 25 C 5.710527 3.501747 4.360329 6.669764 6.190138 26 C 6.195907 6.740954 8.398034 6.652848 4.744401 27 C 5.260605 5.917188 7.161471 5.416462 4.145552 28 C 7.393056 7.880371 9.515117 7.733316 5.995317 29 C 6.626211 7.186188 8.439418 6.695027 5.532529 30 C 7.585613 8.082688 9.541034 7.758737 6.332627 31 C 8.961251 9.407157 10.845773 9.066724 7.743143 32 H 1.091216 2.832776 2.644761 2.146572 2.104355 33 H 2.799362 1.090367 3.484064 4.167339 2.589308 34 H 2.787236 1.087543 2.836941 4.262644 3.157556 35 H 2.178732 4.220476 3.557158 1.089206 2.780626 36 H 2.179370 4.272282 2.725240 1.091362 3.454336 37 H 2.166132 4.720514 4.033392 1.091933 2.712858 38 H 3.240723 2.428963 2.772210 3.814127 3.778261 39 H 3.784921 3.897339 2.135402 3.675286 4.990237 40 H 5.161876 5.118437 3.429881 5.618710 6.485084 41 H 5.641450 5.735481 3.428759 5.402160 7.056159 42 H 5.159890 2.881570 4.048888 6.488505 5.649978 43 H 4.959696 5.505819 7.233124 5.808851 3.506320 44 H 6.560459 4.484953 5.162125 7.392552 7.028160 45 H 6.377828 6.891156 8.647193 6.961855 4.872400 46 H 4.620867 5.352074 6.340659 4.655835 3.749167 47 H 8.326694 8.765089 10.487159 8.707814 6.886758 48 H 7.089904 7.633205 8.701738 7.018667 6.161609 16 17 18 19 20 16 C 0.000000 17 C 2.368561 0.000000 18 C 6.687751 6.884295 0.000000 19 C 1.385129 2.784604 8.044279 0.000000 20 C 2.755796 1.393038 8.215120 2.425391 0.000000 21 C 3.911178 4.439188 6.842020 4.701459 5.155134 22 C 6.692904 7.346089 1.372846 8.039773 8.606635 23 C 2.362247 2.383251 8.695206 1.384636 1.383729 24 C 7.974328 7.883035 1.474099 9.324791 9.248589 25 C 5.037531 4.498806 7.288750 5.742936 5.261226 26 C 9.174604 9.233324 2.513643 10.539391 10.596006 27 C 8.206768 7.699867 2.493175 9.509686 9.068741 28 C 10.382045 10.244569 3.785712 11.740829 11.621209 29 C 9.534558 8.881263 3.773330 10.822660 10.241783 30 C 10.551595 10.094265 4.284773 11.877592 11.467997 31 C 11.901886 11.320563 5.712913 13.215106 12.686277 32 H 2.756760 3.865099 4.311663 3.983697 4.833063 33 H 4.157847 4.518525 3.669985 5.493696 5.777824 34 H 2.910873 4.132557 4.833418 4.188183 5.130985 35 H 4.562594 3.853234 4.156724 5.574221 4.994445 36 H 3.365234 3.039419 5.375454 4.142223 3.870360 37 H 4.551147 4.655766 4.291820 5.509369 5.596736 38 H 4.063648 2.945224 4.992978 5.126134 4.269392 39 H 3.350761 1.081214 6.696545 3.865776 2.141234 40 H 2.152852 3.866282 8.685797 1.081740 3.410113 41 H 3.837993 2.163879 8.984179 3.400417 1.082251 42 H 3.851778 4.923172 7.106277 4.573057 5.522024 43 H 7.605903 8.382069 2.217493 8.940641 9.628226 44 H 5.926007 5.063265 7.994685 6.533680 5.739248 45 H 9.279622 9.605637 2.744750 10.645859 10.942179 46 H 7.469424 6.762342 2.688118 8.727184 8.118275 47 H 11.300168 11.264123 4.656335 12.667415 12.639503 48 H 9.886935 8.979401 4.638505 11.122681 10.308389 21 22 23 24 25 21 C 0.000000 22 C 6.888163 0.000000 23 C 5.244697 8.879919 0.000000 24 C 7.834397 2.540438 9.866252 0.000000 25 C 2.101802 7.698742 5.813586 7.982422 0.000000 26 C 8.842651 3.024419 11.158256 1.405697 9.066399 27 C 8.046791 3.785277 9.861225 1.404698 7.841963 28 C 9.888245 4.409150 12.278658 2.429897 9.900115 29 C 9.181169 4.965922 11.108361 2.430242 8.787834 30 C 10.048811 5.224400 12.263731 2.810766 9.779055 31 C 11.276063 6.628335 13.543289 4.238914 10.857980 32 H 5.018827 4.211452 4.849325 5.697639 6.111917 33 H 3.175005 3.867330 6.154131 4.705584 3.871236 34 H 2.648731 4.654922 5.121520 6.101790 4.152072 35 H 6.484781 4.917889 5.722670 4.969636 6.616546 36 H 6.265583 5.791777 4.325823 6.439124 6.715482 37 H 7.080857 4.620450 5.945169 5.357162 7.676557 38 H 3.728901 5.724813 5.170887 5.695598 3.201680 39 H 4.800256 7.348332 3.363888 7.528925 4.423566 40 H 5.210049 8.530610 2.161017 10.028883 6.485540 41 H 5.934784 9.478591 2.144716 9.923653 5.730266 42 H 1.078938 6.945459 5.344409 8.211698 3.158400 43 H 7.615510 1.078083 9.845078 2.947859 8.498405 44 H 3.144732 8.517803 6.420740 8.548167 1.079279 45 H 8.963518 2.724525 11.382470 2.165554 9.414699 46 H 7.487897 4.060450 8.978626 2.149575 7.175232 47 H 10.715360 5.062474 13.257073 3.409761 10.789084 48 H 9.533292 5.906474 11.278372 3.410271 8.917106 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789695 0.000000 29 C 2.789624 1.387243 2.426910 0.000000 30 C 2.415171 2.415160 1.404440 1.402690 0.000000 31 C 3.720757 3.721633 2.454757 2.454133 1.428149 32 H 6.815295 6.165602 8.088011 7.547303 8.415844 33 H 5.763640 5.054163 6.877523 6.293225 7.113589 34 H 7.109824 6.592946 8.337759 7.900869 8.695451 35 H 6.317876 4.758840 7.264387 5.952203 7.114212 36 H 7.737079 6.421918 8.806273 7.671654 8.784769 37 H 6.530974 5.544562 7.630726 6.802412 7.755977 38 H 7.006928 5.387758 7.875209 6.470272 7.647370 39 H 8.911033 7.167114 9.816268 8.258223 9.531970 40 H 11.183112 10.322049 12.432301 11.661322 12.659269 41 H 11.298467 9.613962 12.253060 10.712537 11.992956 42 H 9.149080 8.583902 10.273020 9.771941 10.564277 43 H 2.913348 4.326971 4.249581 5.325174 5.300250 44 H 9.629563 8.260853 10.352276 9.087312 10.108450 45 H 1.082575 3.403462 2.127091 3.872070 3.387867 46 H 3.393812 1.081412 3.871095 2.141989 3.395650 47 H 2.144375 3.872412 1.082718 3.408535 2.159464 48 H 3.872487 2.146268 3.408736 1.082864 2.157666 31 32 33 34 35 31 C 0.000000 32 H 9.817170 0.000000 33 H 8.433022 3.253677 0.000000 34 H 10.057986 2.632535 1.772277 0.000000 35 H 8.357240 3.059416 4.297204 4.778646 0.000000 36 H 10.068836 2.486555 4.741116 4.552796 1.773512 37 H 9.066520 2.470215 4.858905 4.899794 1.770841 38 H 8.818870 4.055045 2.621479 3.477181 3.515539 39 H 10.690465 4.328746 4.566129 4.595419 3.561197 40 H 14.022822 4.508125 6.167377 4.669049 6.441277 41 H 13.150731 5.808146 6.629878 6.127515 5.549206 42 H 11.836219 4.988413 3.552218 2.549802 6.918434 43 H 6.633269 5.139582 4.709179 5.435349 5.970801 44 H 11.091607 7.044824 4.769287 5.203393 7.220487 45 H 4.579936 6.842492 5.929099 7.100005 6.786708 46 H 4.593438 5.614107 4.609665 6.122679 3.889811 47 H 2.678523 8.958651 7.743149 9.156728 8.285997 48 H 2.677729 8.078597 6.804141 8.441092 6.156650 36 37 38 39 40 36 H 0.000000 37 H 1.768129 0.000000 38 H 4.040202 4.840996 0.000000 39 H 3.207948 4.735172 2.459594 0.000000 40 H 4.937235 6.150157 6.102311 4.947451 0.000000 41 H 4.538657 6.300015 4.811864 2.486363 4.298409 42 H 6.528359 7.259870 4.555676 5.458546 4.870544 43 H 6.819163 5.574635 6.720995 8.407321 9.362280 44 H 7.412596 8.430312 3.729229 4.827259 7.311442 45 H 8.044780 6.756905 7.506500 9.395210 11.200497 46 H 5.595657 4.922801 4.516385 6.171080 9.593068 47 H 9.789821 8.549317 8.889854 10.863911 13.319766 48 H 7.917511 7.203933 6.578282 8.250652 12.019349 41 42 43 44 45 41 H 0.000000 42 H 6.390640 0.000000 43 H 10.519985 7.597722 0.000000 44 H 6.028972 4.172247 9.319014 0.000000 45 H 11.716136 9.146900 2.246094 10.058662 0.000000 46 H 8.614022 8.089738 4.808006 7.569888 4.298885 47 H 13.294407 11.050946 4.691083 11.247106 2.446171 48 H 10.676514 10.212168 6.345995 9.102664 4.954914 46 47 48 46 H 0.000000 47 H 4.953813 0.000000 48 H 2.469840 4.304388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2681296 0.0616114 0.0587036 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 3071.4720460312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000437 0.000154 -0.000201 Rot= 1.000000 -0.000006 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 718. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2477 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3379 1648. Error on total polarization charges = 0.02180 SCF Done: E(RB3LYP) = -1795.82462167 A.U. after 12 cycles NFock= 12 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 0.000028154 -0.000005894 0.000002537 2 9 0.000003926 -0.000006647 -0.000004407 3 9 -0.000008155 0.000043240 0.000010863 4 8 0.000279337 0.000045071 0.000175652 5 7 0.000779040 0.000527454 0.000499977 6 7 -0.000001523 -0.000011991 -0.000010525 7 7 0.000062369 0.000046005 0.000043790 8 7 -0.000042647 -0.000029051 -0.000025308 9 7 -0.016956792 -0.005333850 0.007503639 10 6 -0.000329927 -0.000115241 0.000168832 11 6 -0.000005771 0.000169799 -0.000180485 12 6 -0.000292379 -0.000213746 -0.000239290 13 6 0.000015712 -0.000025213 -0.000026497 14 6 0.000030048 -0.000052434 0.000043400 15 6 0.000017182 -0.000082475 0.000017935 16 6 0.000001759 -0.000014373 0.000002811 17 6 -0.000007252 0.000049452 0.000016472 18 6 0.000008003 0.000055469 -0.000019962 19 6 -0.000013611 0.000061770 0.000015900 20 6 0.000026372 -0.000109277 -0.000027478 21 6 -0.000538553 -0.000369205 -0.000344051 22 6 -0.000040525 0.000135207 0.000053597 23 6 0.000001280 -0.000010152 -0.000003442 24 6 -0.000030645 -0.000205180 -0.000017951 25 6 -0.000043973 -0.000028520 -0.000022292 26 6 0.000106653 0.000036925 -0.000000025 27 6 0.000043493 0.000183087 -0.000035355 28 6 -0.000022725 -0.000109818 0.000245769 29 6 -0.000229834 -0.000014246 -0.000147754 30 6 0.000510347 0.000155415 -0.000222094 31 6 0.016535910 0.005216810 -0.007315602 32 1 0.000068119 -0.000080165 0.000010439 33 1 0.000032152 -0.000045670 -0.000165376 34 1 0.000124066 0.000102716 0.000103512 35 1 0.000004362 -0.000003963 -0.000001734 36 1 0.000006114 0.000047023 -0.000037435 37 1 -0.000036076 -0.000010560 0.000008524 38 1 -0.000209181 -0.000046226 -0.000144066 39 1 -0.000015998 0.000051726 0.000008650 40 1 0.000006567 -0.000029430 -0.000007702 41 1 -0.000003689 0.000016778 0.000004141 42 1 0.000106935 0.000067528 0.000074838 43 1 0.000015116 -0.000069856 -0.000014486 44 1 0.000009942 0.000006867 0.000010297 45 1 0.000004072 0.000040645 0.000003810 46 1 0.000017415 -0.000047380 -0.000019950 47 1 -0.000012891 0.000015522 -0.000001540 48 1 -0.000002296 -0.000003944 0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.016956792 RMS 0.002250754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295244 RMS 0.001198024 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 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)= 0.00315580 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33059 0.00002 0.00000 0.00004 0.00004 3.33063 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R4 2.56433 -0.00000 0.00000 -0.00001 -0.00001 2.56432 R5 2.68101 0.00001 0.00000 0.00002 0.00002 2.68103 R6 1.84205 0.00000 0.00000 0.00000 0.00000 1.84205 R7 2.57202 0.00000 0.00000 0.00000 0.00000 2.57202 R8 2.75972 -0.00001 0.00000 -0.00002 -0.00002 2.75970 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45176 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61384 R12 2.50149 0.00000 0.00000 0.00000 0.00000 2.50149 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50624 R14 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97177 -0.00001 0.00000 -0.00004 -0.00004 2.97174 R17 2.93558 0.00000 0.00000 0.00001 0.00001 2.93559 R18 2.91838 -0.00001 0.00000 -0.00002 -0.00002 2.91836 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85800 -0.00000 0.00000 -0.00000 -0.00000 2.85800 R21 2.06210 0.00000 0.00000 0.00001 0.00001 2.06211 R22 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R23 2.05516 0.00000 0.00000 0.00001 0.00001 2.05516 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64399 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 R28 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88734 0.00000 0.00000 0.00001 0.00001 1.88735 A3 2.10648 0.00001 0.00000 0.00003 0.00003 2.10651 A4 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A5 2.27028 -0.00000 0.00000 -0.00001 -0.00001 2.27027 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79842 -0.00000 0.00000 -0.00001 -0.00001 1.79841 A8 1.79877 -0.00000 0.00000 -0.00000 -0.00000 1.79877 A9 1.87243 -0.00003 0.00000 -0.00007 -0.00007 1.87237 A10 1.90476 -0.00003 0.00000 -0.00007 -0.00007 1.90470 A11 1.92475 0.00001 0.00000 0.00002 0.00002 1.92477 A12 1.92073 0.00002 0.00000 0.00005 0.00005 1.92078 A13 1.90742 0.00001 0.00000 0.00004 0.00004 1.90746 A14 1.93281 0.00001 0.00000 0.00002 0.00002 1.93283 A15 1.94962 0.00002 0.00000 0.00005 0.00005 1.94967 A16 1.98290 0.00001 0.00000 0.00002 0.00002 1.98293 A17 1.85271 0.00001 0.00000 0.00003 0.00003 1.85274 A18 1.92200 0.00001 0.00000 0.00002 0.00002 1.92201 A19 1.88804 -0.00002 0.00000 -0.00005 -0.00005 1.88799 A20 1.86282 -0.00003 0.00000 -0.00008 -0.00008 1.86274 A21 1.96179 -0.00001 0.00000 -0.00001 -0.00001 1.96178 A22 1.88712 0.00001 0.00000 0.00003 0.00003 1.88715 A23 1.87063 -0.00001 0.00000 -0.00002 -0.00002 1.87061 A24 1.89942 -0.00001 0.00000 -0.00002 -0.00002 1.89940 A25 1.94215 0.00001 0.00000 0.00003 0.00003 1.94218 A26 1.90115 -0.00001 0.00000 -0.00002 -0.00002 1.90114 A27 2.15198 -0.00001 0.00000 -0.00003 -0.00003 2.15195 A28 2.10868 0.00001 0.00000 0.00002 0.00002 2.10870 A29 2.02247 0.00000 0.00000 0.00001 0.00001 2.02248 A30 1.93405 0.00000 0.00000 0.00001 0.00001 1.93406 A31 1.93269 -0.00001 0.00000 -0.00002 -0.00002 1.93267 A32 1.91386 0.00000 0.00000 0.00001 0.00001 1.91387 A33 1.89969 -0.00002 0.00000 -0.00004 -0.00004 1.89965 A34 1.89476 0.00001 0.00000 0.00002 0.00002 1.89478 A35 1.88777 0.00001 0.00000 0.00002 0.00002 1.88779 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A38 2.20511 -0.00000 0.00000 -0.00001 -0.00001 2.20510 A39 2.08541 -0.00000 0.00000 -0.00001 -0.00001 2.08540 A40 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-0.00000 0.00000 -0.00000 -0.00000 0.00401 D103 0.00185 -0.00002 0.00000 -0.00006 -0.00006 0.00179 D104 -3.13630 -0.00004 0.00000 -0.00010 -0.00010 -3.13640 D105 3.14129 -0.00001 0.00000 -0.00002 -0.00002 3.14127 D106 0.00134 -0.00005 0.00000 -0.00012 -0.00012 0.00122 D107 -0.00156 0.00003 0.00000 0.00007 0.00007 -0.00149 D108 -3.14151 -0.00001 0.00000 -0.00003 -0.00003 -3.14154 D109 -0.00103 0.00001 0.00000 0.00002 0.00002 -0.00101 D110 -3.14061 -0.00001 0.00000 -0.00002 -0.00002 -3.14063 D111 3.13718 0.00002 0.00000 0.00006 0.00006 3.13724 D112 -0.00239 0.00001 0.00000 0.00002 0.00002 -0.00237 D113 0.00045 -0.00002 0.00000 -0.00004 -0.00004 0.00041 D114 -3.14054 -0.00002 0.00000 -0.00005 -0.00005 -3.14059 D115 3.14039 0.00002 0.00000 0.00005 0.00005 3.14045 D116 -0.00060 0.00002 0.00000 0.00005 0.00005 -0.00055 D117 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13946 0.00002 0.00000 0.00005 0.00005 3.13951 D120 -0.00236 0.00001 0.00000 0.00003 0.00003 -0.00233 D121 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14096 0.00001 0.00000 0.00002 0.00002 -3.14094 D123 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D124 0.00004 0.00001 0.00000 0.00002 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044487 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-7.201008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749133 -1.720849 2.548076 2 9 0 -3.588250 -1.146012 1.744301 3 9 0 -7.059872 -1.214070 -1.411292 4 8 0 -0.922987 0.299227 -1.308177 5 7 0 -2.147152 2.078179 0.709118 6 7 0 1.557393 -1.009529 0.216284 7 7 0 -1.848353 2.794444 -0.408985 8 7 0 -3.397525 3.876452 0.819669 9 7 0 8.693814 0.913996 -1.610086 10 6 0 -1.591943 -0.203680 -0.162574 11 6 0 -0.891657 -1.555494 0.231369 12 6 0 -1.458945 0.822506 0.996066 13 6 0 -3.077640 -0.474082 -0.485892 14 6 0 -0.815155 -2.525653 -0.961130 15 6 0 0.479928 -1.371880 0.841579 16 6 0 -3.997190 -0.929063 0.460309 17 6 0 -3.576326 -0.282003 -1.778951 18 6 0 2.664808 -0.969405 1.044062 19 6 0 -5.330610 -1.184779 0.186128 20 6 0 -4.908119 -0.523130 -2.108705 21 6 0 -3.068760 2.744555 1.427662 22 6 0 2.412286 -1.325194 2.345750 23 6 0 -5.758485 -0.971197 -1.113305 24 6 0 3.968734 -0.567204 0.486616 25 6 0 -2.627797 3.858709 -0.299121 26 6 0 5.133539 -0.555928 1.273612 27 6 0 4.067967 -0.184537 -0.861405 28 6 0 6.353500 -0.175230 0.738630 29 6 0 5.283932 0.198203 -1.408202 30 6 0 6.438126 0.206003 -0.610685 31 6 0 7.692573 0.599539 -1.166773 32 1 0 -1.519104 -2.009731 0.999964 33 1 0 -0.402418 1.042600 1.151650 34 1 0 -1.877487 0.430748 1.920245 35 1 0 -0.188182 -2.117305 -1.752667 36 1 0 -1.810121 -2.720802 -1.364899 37 1 0 -0.387900 -3.476009 -0.634649 38 1 0 -1.099100 1.256171 -1.366709 39 1 0 -2.894169 0.058104 -2.545771 40 1 0 -6.002035 -1.534905 0.958631 41 1 0 -5.276268 -0.370433 -3.114894 42 1 0 -3.464237 2.377108 2.361839 43 1 0 3.090874 -1.376065 3.181932 44 1 0 -2.636378 4.638430 -1.045315 45 1 0 5.094662 -0.849384 2.314919 46 1 0 3.178542 -0.189274 -1.476503 47 1 0 7.241620 -0.172799 1.357890 48 1 0 5.344335 0.491466 -2.448831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448526 0.000000 3 F 8.770062 4.691968 0.000000 4 O 4.663409 4.302321 6.321556 0.000000 5 N 5.118872 3.680186 6.282504 2.955119 0.000000 6 N 2.568368 5.369460 8.772007 3.192038 4.847730 7 N 5.989909 4.815711 6.650770 2.809084 1.361055 8 N 7.177182 5.110428 6.656080 4.842273 2.193044 9 N 9.346158 12.897466 15.898013 9.641158 11.147223 10 C 3.889739 2.917088 5.698985 1.418740 2.504992 11 C 2.843707 3.119015 6.392323 2.410637 3.874028 12 C 3.708503 2.994805 6.427551 2.422934 1.460371 13 C 5.040197 2.384528 4.154771 2.432425 2.967809 14 C 3.925461 4.112520 6.396826 2.848160 5.075353 15 C 1.762494 4.173248 7.870764 3.063040 4.338433 16 C 5.245310 1.364893 3.600576 3.753260 3.539498 17 C 6.285145 3.627666 3.624778 2.756750 3.715304 18 C 2.548830 6.294621 10.032848 4.473782 5.705691 19 C 6.544421 2.337782 2.354348 4.884912 4.588552 20 C 7.424598 4.120157 2.365127 4.147095 4.725449 21 C 5.980926 3.937848 6.297567 4.250740 1.345259 22 C 1.721498 6.033264 10.190657 5.207107 5.920303 23 C 7.504451 3.592546 1.356980 5.003398 5.065732 24 C 3.993287 7.682760 11.209400 5.282132 6.667205 25 C 7.116295 5.490471 6.827394 4.073633 2.101869 26 C 4.712145 8.754390 12.502845 6.639158 7.763094 27 C 4.999948 8.144433 11.188884 5.034208 6.798098 28 C 6.088675 10.039531 13.624240 7.573756 8.794306 29 C 6.316588 9.511088 12.424332 6.208546 7.952255 30 C 6.786396 10.387594 13.596085 7.394671 8.885602 31 C 8.209486 11.780419 14.865518 8.621952 10.125490 32 H 2.761341 2.362501 6.094863 3.318758 4.146087 33 H 3.303442 3.910343 7.482174 2.621896 2.076621 34 H 3.452922 2.333204 6.376652 3.369135 2.062420 35 H 4.419517 4.973193 6.939200 2.564592 5.244047 36 H 4.781325 3.912650 5.461894 3.148142 5.238831 37 H 3.808304 4.618498 7.087648 3.871997 5.979103 38 H 5.253966 4.652390 6.452510 0.974773 2.466409 39 H 6.510423 4.509585 4.500950 2.339945 3.902952 40 H 6.938241 2.568048 2.615050 5.856551 5.289305 41 H 8.378444 5.202182 2.606765 4.760644 5.514538 42 H 5.880512 3.578982 6.329429 4.923877 2.134375 43 H 2.450388 6.835964 11.142783 6.251300 6.744148 44 H 8.050750 6.492133 7.345270 4.672632 3.142016 45 H 4.438179 8.706696 12.718111 7.117459 7.974528 46 H 4.944188 7.555025 10.289781 4.133945 6.187189 47 H 6.779778 10.880374 14.604291 8.601832 9.676614 48 H 7.139979 10.002737 12.563825 6.373175 8.283277 6 7 8 9 10 6 N 0.000000 7 N 5.143955 0.000000 8 N 6.984848 2.253945 0.000000 9 N 7.613414 10.775713 12.683860 0.000000 10 C 3.272804 3.019141 4.568633 10.447071 0.000000 11 C 2.509213 4.499698 6.010949 10.068296 1.572575 12 C 3.614236 2.452417 3.621574 10.482314 1.553446 13 C 4.718399 3.492896 4.553456 11.906204 1.544327 14 C 3.051872 5.447549 7.129293 10.132760 2.575393 15 C 1.297391 4.933868 6.525344 8.871517 2.581795 16 C 5.560523 4.386077 4.856101 12.990187 2.588315 17 C 5.555658 3.785132 4.906887 12.329447 2.560583 18 C 1.383182 6.053637 7.764313 6.851322 4.490238 19 C 6.890298 5.321136 5.454746 14.293904 3.880951 20 C 6.888034 4.822604 5.496689 13.686728 3.858302 21 C 6.079628 2.205709 1.326247 12.285642 3.660865 22 C 2.316271 6.535520 7.946065 7.753722 4.856267 23 C 7.435815 5.474052 5.728021 14.583198 4.342009 24 C 2.466434 6.778000 8.609226 5.377405 5.610234 25 C 6.440590 1.323731 1.358118 11.771526 4.194597 26 C 3.756663 7.924830 9.624505 4.811647 6.886132 27 C 2.853946 6.639416 8.663210 4.813082 5.702921 28 C 4.896074 8.798089 10.559601 3.489978 7.996440 29 C 4.240832 7.655611 9.688168 3.490045 6.999339 30 C 5.097347 8.683688 10.595194 2.566746 8.052990 31 C 6.491716 9.819425 11.733472 1.139251 9.373143 32 H 3.328572 5.017333 6.181272 10.939114 2.149097 33 H 2.987809 2.755951 4.136616 9.507111 2.166880 34 H 4.095885 3.318617 3.923603 11.155678 2.195944 35 H 2.854990 5.356017 7.269244 9.386105 2.856729 36 H 4.094966 5.597603 7.128530 11.117757 2.798050 37 H 3.254501 6.442237 8.076606 10.134157 3.518623 38 H 3.833565 1.960842 4.114472 9.801911 1.955505 39 H 5.346513 3.625898 5.114619 11.657161 2.728360 40 H 7.613938 6.153593 6.007126 15.118313 4.741115 41 H 7.629163 5.393421 6.086583 14.109479 4.724219 42 H 6.425690 3.234613 2.151923 12.873814 4.066770 43 H 3.358717 7.394849 8.675745 7.720152 5.872732 44 H 7.146943 2.103850 2.153629 11.940001 5.031511 45 H 4.116088 8.300758 9.832931 5.609730 7.159999 46 H 2.483238 5.942377 8.065184 5.626124 4.948146 47 H 5.857800 9.723887 11.396382 3.478343 8.963515 48 H 4.867931 7.823007 9.927806 3.478654 7.336358 11 12 13 14 15 11 C 0.000000 12 C 2.561535 0.000000 13 C 2.542133 2.549022 0.000000 14 C 1.539193 3.931316 3.090895 0.000000 15 C 1.512387 2.932307 3.901860 2.501638 0.000000 16 C 3.176344 3.130130 1.395663 3.833397 4.515090 17 C 3.587564 3.661143 1.399137 3.650597 4.950576 18 C 3.694917 4.496508 5.963373 4.307301 2.230849 19 C 4.454636 4.435649 2.456130 4.848038 5.850382 20 C 4.761690 4.831888 2.446749 4.698870 6.201258 21 C 4.966016 2.544023 3.744515 6.209682 5.466418 22 C 3.929336 4.628248 6.235533 4.774195 2.449228 23 C 5.082870 5.113987 2.797802 5.184207 6.549802 24 C 4.966414 5.625881 7.113778 5.368155 3.597954 25 C 5.710446 3.501750 4.360082 6.669632 6.190170 26 C 6.195836 6.740768 8.397977 6.652883 4.744315 27 C 5.260375 5.917017 7.161323 5.416239 4.145354 28 C 7.392885 7.880104 9.514997 7.733259 5.995116 29 C 6.625823 7.185864 8.439106 6.694634 5.532189 30 C 7.585357 8.082416 9.540854 7.758534 6.332370 31 C 8.960356 9.406267 10.844987 9.065901 7.742236 32 H 1.091219 2.832878 2.644811 2.146535 2.104297 33 H 2.799351 1.090365 3.484061 4.167327 2.589284 34 H 2.787350 1.087546 2.837002 4.262766 3.157593 35 H 2.178739 4.220528 3.557227 1.089207 2.780672 36 H 2.179355 4.272295 2.725254 1.091361 3.454339 37 H 2.166134 4.720550 4.033410 1.091931 2.712883 38 H 3.240732 2.429046 2.772045 3.814093 3.778428 39 H 3.785005 3.897280 2.135412 3.675484 4.990343 40 H 5.161908 5.118442 3.429880 5.618789 6.485069 41 H 5.641512 5.735421 3.428754 5.402333 7.056229 42 H 5.159693 2.881549 4.048249 6.488207 5.650004 43 H 4.959695 5.505686 7.233054 5.808922 3.506324 44 H 6.560386 4.484960 5.161922 7.392430 7.028197 45 H 6.377757 6.890888 8.647075 6.961919 4.872320 46 H 4.620596 5.351970 6.340524 4.655523 3.748944 47 H 8.326529 8.764780 10.487013 8.707778 6.886571 48 H 7.089507 7.632923 8.701441 7.018231 6.161275 16 17 18 19 20 16 C 0.000000 17 C 2.368565 0.000000 18 C 6.687646 6.884307 0.000000 19 C 1.385127 2.784610 8.044199 0.000000 20 C 2.755795 1.393037 8.215128 2.425394 0.000000 21 C 3.910655 4.438473 6.842109 4.700749 5.154308 22 C 6.692771 7.346079 1.372860 8.039659 8.606614 23 C 2.362244 2.383252 8.695176 1.384637 1.383730 24 C 7.974182 7.883024 1.474020 9.324671 9.248576 25 C 5.037334 4.498344 7.288792 5.742598 5.260701 26 C 9.174470 9.233359 2.513621 10.539283 10.596039 27 C 8.206583 7.699780 2.493126 9.509524 9.068656 28 C 10.381835 10.244563 3.785559 11.740651 11.621206 29 C 9.534216 8.881003 3.773157 10.822339 10.241530 30 C 10.551361 10.094169 4.284589 11.877387 11.467911 31 C 11.901032 11.319893 5.712075 13.214289 12.685625 32 H 2.756806 3.865175 4.311535 3.983774 4.833139 33 H 4.157859 4.518483 3.669825 5.493680 5.777782 34 H 2.910951 4.132568 4.833276 4.188216 5.130989 35 H 4.562644 3.853381 4.156792 5.574324 4.994594 36 H 3.365261 3.039516 5.375451 4.142329 3.870478 37 H 4.551136 4.655874 4.291871 5.509427 5.596849 38 H 4.063517 2.944923 4.993196 5.125936 4.269086 39 H 3.350771 1.081214 6.696634 3.865782 2.141227 40 H 2.152852 3.866288 8.685692 1.081740 3.410115 41 H 3.837992 2.163877 8.984229 3.400420 1.082250 42 H 3.851055 4.922355 7.106397 4.572101 5.521045 43 H 7.605767 8.382058 2.217519 8.940516 9.628200 44 H 5.925849 5.062843 7.994741 6.533383 5.738755 45 H 9.279423 9.605609 2.744754 10.645681 10.942144 46 H 7.469247 6.762272 2.688080 8.727030 8.118204 47 H 11.299931 11.264087 4.656209 12.667206 12.639469 48 H 9.886611 8.979153 4.638352 11.122376 10.308147 21 22 23 24 25 21 C 0.000000 22 C 6.888222 0.000000 23 C 5.243848 8.879857 0.000000 24 C 7.834516 2.540366 9.866192 0.000000 25 C 2.101800 7.698741 5.813097 7.982500 0.000000 26 C 8.842773 3.024313 11.158226 1.405795 9.066468 27 C 8.046880 3.785264 9.861107 1.404793 7.842018 28 C 9.888321 4.408903 12.278575 2.429869 9.900166 29 C 9.181149 4.965807 11.108079 2.430211 8.787765 30 C 10.048880 5.224218 12.263594 2.810661 9.779074 31 C 11.275570 6.627507 13.542564 4.238156 10.857488 32 H 5.018724 4.211360 4.849413 5.697436 6.111907 33 H 3.175250 3.867154 6.154092 4.705392 3.871371 34 H 2.648674 4.654732 5.121525 6.101598 4.152043 35 H 6.484589 4.918017 5.722816 4.969623 6.616438 36 H 6.265197 5.791835 4.325967 6.439041 6.715239 37 H 7.080647 4.620587 5.945282 5.357111 7.676445 38 H 3.728721 5.725000 5.170614 5.695827 3.201541 39 H 4.799548 7.348398 3.363885 7.528999 4.423006 40 H 5.209402 8.530467 2.161018 10.028733 6.485251 41 H 5.933890 9.478611 2.144716 9.923692 5.729626 42 H 1.078938 6.945561 5.343346 8.211851 3.158398 43 H 7.615646 1.078086 9.845005 2.947816 8.498458 44 H 3.144730 8.517813 6.420287 8.548272 1.079279 45 H 8.963542 2.724424 11.382370 2.165648 9.414654 46 H 7.488011 4.060429 8.978517 2.149668 7.175372 47 H 10.715398 5.062248 13.256959 3.409759 10.789074 48 H 9.533298 5.906367 11.278103 3.410265 8.917088 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789958 0.000000 29 C 2.789884 1.387100 2.427409 0.000000 30 C 2.415173 2.415168 1.404689 1.402946 0.000000 31 C 3.720113 3.720994 2.454373 2.453755 1.427495 32 H 6.815136 6.165338 8.087743 7.546888 8.415531 33 H 5.763418 5.053969 6.877218 6.292886 7.113281 34 H 7.109581 6.592766 8.337419 7.900540 8.695144 35 H 6.317988 4.758649 7.264422 5.951828 7.114059 36 H 7.737107 6.421687 8.806218 7.671248 8.784566 37 H 6.531051 5.544362 7.630696 6.802050 7.755799 38 H 7.007195 5.387907 7.875443 6.470248 7.647496 39 H 8.911163 7.167099 9.816370 8.258028 9.531955 40 H 11.182961 10.321868 12.432070 11.660986 12.659033 41 H 11.298561 9.613922 12.253133 10.712328 11.992930 42 H 9.149245 8.584022 10.273130 9.771964 10.564392 43 H 2.913209 4.327011 4.249289 5.325142 5.300091 44 H 9.629662 8.260937 10.352376 9.087277 10.108508 45 H 1.082566 3.403698 2.126933 3.872323 3.387904 46 H 3.394051 1.081408 3.871353 2.141837 3.395699 47 H 2.144271 3.872659 1.082703 3.409025 2.159717 48 H 3.872732 2.146163 3.409224 1.082849 2.157928 31 32 33 34 35 31 C 0.000000 32 H 9.816213 0.000000 33 H 8.432098 3.253724 0.000000 34 H 10.057048 2.632734 1.772266 0.000000 35 H 8.356483 3.059396 4.297202 4.778765 0.000000 36 H 10.068024 2.486542 4.741080 4.552908 1.773487 37 H 9.065721 2.470133 4.858899 4.899908 1.770855 38 H 8.818426 4.055078 2.621662 3.477251 3.515547 39 H 10.689897 4.328855 4.566068 4.595411 3.561430 40 H 14.021964 4.508197 6.167373 4.669089 6.441367 41 H 13.150166 5.808239 6.629817 6.127498 5.549400 42 H 11.835762 4.988246 3.552493 2.549726 6.918196 43 H 6.632487 5.139495 4.709042 5.435167 5.970922 44 H 11.091196 7.044821 4.769405 5.203369 7.220385 45 H 4.579378 6.842324 5.928801 7.099673 6.786849 46 H 4.592889 5.613807 4.609553 6.122561 3.889525 47 H 2.678393 8.958388 7.742806 9.156343 8.286050 48 H 2.677607 8.078178 6.803850 8.440806 6.156222 36 37 38 39 40 36 H 0.000000 37 H 1.768139 0.000000 38 H 4.040032 4.840996 0.000000 39 H 3.208105 4.735370 2.459233 0.000000 40 H 4.937336 6.150198 6.102138 4.947457 0.000000 41 H 4.538820 6.300187 4.811520 2.486351 4.298410 42 H 6.527891 7.259599 4.555486 5.457783 4.869626 43 H 6.819219 5.574758 6.721211 8.407387 9.362120 44 H 7.412363 8.430209 3.729101 4.826718 7.311190 45 H 8.044830 6.757040 7.506692 9.395279 11.200274 46 H 5.595342 4.922485 4.516590 6.171090 9.592893 47 H 9.789786 8.549327 8.890051 10.863982 13.319502 48 H 7.917058 7.203515 6.578268 8.250463 12.019030 41 42 43 44 45 41 H 0.000000 42 H 6.389604 0.000000 43 H 10.519999 7.597917 0.000000 44 H 6.028340 4.172244 9.319076 0.000000 45 H 11.716162 9.146977 2.245945 10.058640 0.000000 46 H 8.613998 8.089852 4.808032 7.570069 4.299086 47 H 13.294449 11.051032 4.690807 11.247140 2.446038 48 H 10.676316 10.212205 6.345963 9.102689 4.955152 46 47 48 46 H 0.000000 47 H 4.954055 0.000000 48 H 2.469713 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2682749 0.0616600 0.0587484 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 3072.3785899858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000406 -0.000163 0.000232 Rot= 1.000000 0.000005 0.000010 0.000012 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3461 3163. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2238 2215. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82407396 A.U. after 12 cycles NFock= 12 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 -0.000060993 -0.000013535 -0.000016876 2 9 0.000001640 -0.000006436 -0.000003522 3 9 -0.000011890 0.000039287 0.000009045 4 8 0.000266267 0.000050324 0.000164070 5 7 0.000765874 0.000523794 0.000494618 6 7 0.000014294 -0.000015969 0.000013705 7 7 0.000060458 0.000046678 0.000046874 8 7 -0.000042782 -0.000023838 -0.000026759 9 7 0.037809366 0.011866450 -0.016745534 10 6 -0.000313933 -0.000117519 0.000158245 11 6 -0.000001635 0.000152618 -0.000158097 12 6 -0.000290308 -0.000219711 -0.000230485 13 6 0.000015424 -0.000019978 -0.000024105 14 6 0.000020610 -0.000039558 0.000037413 15 6 -0.000040232 -0.000102461 0.000070220 16 6 0.000004163 -0.000013834 0.000001548 17 6 -0.000007859 0.000048055 0.000017515 18 6 -0.000043752 0.000020831 0.000078884 19 6 -0.000014049 0.000057907 0.000014607 20 6 0.000023087 -0.000102741 -0.000025767 21 6 -0.000527734 -0.000367727 -0.000342079 22 6 -0.000005828 0.000149295 -0.000016694 23 6 0.000004102 -0.000007640 -0.000002659 24 6 0.000183154 -0.000124797 -0.000117067 25 6 -0.000045596 -0.000027040 -0.000021997 26 6 -0.000246778 -0.000036268 0.000009321 27 6 -0.000187151 0.000064089 0.000203551 28 6 0.000072337 0.000134201 -0.000580958 29 6 0.000518695 0.000005348 0.000318844 30 6 -0.001136201 -0.000354355 0.000490156 31 6 -0.036877430 -0.011561394 0.016334492 32 1 0.000061570 -0.000076009 0.000007499 33 1 0.000030659 -0.000045091 -0.000166723 34 1 0.000124795 0.000100052 0.000101427 35 1 0.000007107 -0.000005635 -0.000000325 36 1 0.000003939 0.000042111 -0.000039712 37 1 -0.000035171 -0.000010447 0.000009241 38 1 -0.000201208 -0.000048255 -0.000139074 39 1 -0.000014416 0.000047999 0.000008173 40 1 0.000006088 -0.000028365 -0.000007386 41 1 -0.000003858 0.000015570 0.000003654 42 1 0.000105412 0.000066287 0.000073457 43 1 0.000013400 -0.000065950 -0.000021673 44 1 0.000009341 0.000006848 0.000010063 45 1 -0.000030700 0.000027005 0.000021235 46 1 -0.000007599 -0.000053943 -0.000001112 47 1 0.000019561 0.000016585 0.000014680 48 1 0.000005763 0.000007166 -0.000023930 ------------------------------------------------------------------- Cartesian Forces: Max 0.037809366 RMS 0.005011219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020121 RMS 0.002669593 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 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)= 0.00315972 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33063 -0.00004 0.00000 -0.00004 -0.00004 3.33059 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R4 2.56432 0.00000 0.00000 0.00000 0.00000 2.56432 R5 2.68103 0.00001 0.00000 0.00001 0.00001 2.68104 R6 1.84205 -0.00000 0.00000 -0.00000 -0.00000 1.84205 R7 2.57202 0.00000 0.00000 0.00000 0.00000 2.57202 R8 2.75970 0.00000 0.00000 0.00000 0.00000 2.75970 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61384 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50149 0.00000 0.00000 0.00000 0.00000 2.50149 R13 2.50624 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97174 -0.00001 0.00000 -0.00001 -0.00001 2.97172 R17 2.93559 0.00000 0.00000 0.00000 0.00000 2.93559 R18 2.91836 -0.00001 0.00000 -0.00001 -0.00001 2.91835 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85800 0.00001 0.00000 0.00001 0.00001 2.85801 R21 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R22 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R23 2.05516 0.00000 0.00000 0.00000 0.00000 2.05517 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.64399 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06237 0.00000 0.00000 0.00000 0.00000 2.06238 R28 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88735 0.00000 0.00000 0.00000 0.00000 1.88735 A3 2.10651 0.00001 0.00000 0.00002 0.00002 2.10652 A4 1.90551 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27027 -0.00000 0.00000 -0.00001 -0.00001 2.27026 A6 1.96555 0.00004 0.00000 0.00004 0.00004 1.96559 A7 1.79841 0.00000 0.00000 0.00000 0.00000 1.79841 A8 1.79877 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87237 -0.00002 0.00000 -0.00002 -0.00002 1.87235 A10 1.90470 -0.00002 0.00000 -0.00003 -0.00003 1.90467 A11 1.92477 0.00000 0.00000 0.00000 0.00000 1.92477 A12 1.92078 0.00001 0.00000 0.00001 0.00001 1.92080 A13 1.90746 0.00002 0.00000 0.00002 0.00002 1.90748 A14 1.93283 0.00001 0.00000 0.00001 0.00001 1.93284 A15 1.94967 0.00001 0.00000 0.00001 0.00001 1.94968 A16 1.98293 0.00001 0.00000 0.00001 0.00001 1.98294 A17 1.85274 0.00001 0.00000 0.00001 0.00001 1.85275 A18 1.92201 0.00001 0.00000 0.00001 0.00001 1.92203 A19 1.88799 -0.00002 0.00000 -0.00002 -0.00002 1.88797 A20 1.86274 -0.00003 0.00000 -0.00003 -0.00003 1.86271 A21 1.96178 0.00000 0.00000 0.00000 0.00000 1.96178 A22 1.88715 0.00001 0.00000 0.00001 0.00001 1.88717 A23 1.87061 -0.00001 0.00000 -0.00001 -0.00001 1.87060 A24 1.89940 -0.00001 0.00000 -0.00001 -0.00001 1.89939 A25 1.94218 0.00001 0.00000 0.00001 0.00001 1.94219 A26 1.90114 -0.00001 0.00000 -0.00001 -0.00001 1.90113 A27 2.15195 -0.00001 0.00000 -0.00001 -0.00001 2.15195 A28 2.10870 0.00001 0.00000 0.00001 0.00001 2.10871 A29 2.02248 -0.00000 0.00000 -0.00000 -0.00000 2.02248 A30 1.93406 0.00000 0.00000 0.00000 0.00000 1.93407 A31 1.93267 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A32 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A33 1.89965 -0.00002 0.00000 -0.00002 -0.00002 1.89963 A34 1.89478 0.00001 0.00000 0.00001 0.00001 1.89479 A35 1.88779 0.00001 0.00000 0.00001 0.00001 1.88780 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20511 A39 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A40 2.03230 0.00000 0.00000 0.00000 0.00000 2.03230 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16549 A42 2.13620 -0.00000 0.00000 -0.00000 -0.00000 2.13620 A43 2.06435 0.00000 0.00000 0.00001 0.00001 2.06436 A44 2.08259 -0.00000 0.00000 -0.00001 -0.00001 2.08259 A45 1.99616 -0.00004 0.00000 -0.00005 -0.00005 1.99610 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20434 0.00002 0.00000 0.00002 0.00002 2.20436 A48 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A49 2.11287 0.00000 0.00000 0.00000 0.00000 2.11287 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10146 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25474 -0.00002 0.00000 -0.00002 -0.00002 2.25472 A60 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13547 -0.00000 0.00000 -0.00000 -0.00000 2.13547 A63 2.12167 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99610 0.00000 0.00000 0.00000 0.00000 1.99610 A67 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09666 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09792 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14123 0.00001 0.00000 0.00001 0.00001 3.14123 A85 3.14108 0.00002 0.00000 0.00002 0.00002 3.14110 D1 0.00907 0.00002 0.00000 0.00002 0.00002 0.00909 D2 3.11102 0.00004 0.00000 0.00005 0.00005 3.11107 D3 -0.00452 -0.00003 0.00000 -0.00003 -0.00003 -0.00455 D4 3.13558 0.00004 0.00000 0.00004 0.00004 3.13562 D5 -2.77438 -0.00014 0.00000 -0.00016 -0.00016 -2.77454 D6 -0.69381 -0.00015 0.00000 -0.00017 -0.00017 -0.69398 D7 1.43306 -0.00015 0.00000 -0.00017 -0.00017 1.43288 D8 -3.10917 -0.00015 0.00000 -0.00018 -0.00018 -3.10935 D9 -0.00867 0.00003 0.00000 0.00003 0.00003 -0.00863 D10 -0.98307 -0.00006 0.00000 -0.00007 -0.00007 -0.98314 D11 1.11390 -0.00007 0.00000 -0.00008 -0.00008 1.11382 D12 -3.12226 -0.00007 0.00000 -0.00008 -0.00008 -3.12234 D13 2.20924 -0.00029 0.00000 -0.00033 -0.00033 2.20891 D14 -1.97697 -0.00029 0.00000 -0.00034 -0.00034 -1.97731 D15 0.07005 -0.00029 0.00000 -0.00034 -0.00034 0.06971 D16 0.00615 -0.00003 0.00000 -0.00004 -0.00004 0.00611 D17 -3.13857 0.00001 0.00000 0.00001 0.00001 -3.13856 D18 3.10156 0.00017 0.00000 0.00020 0.00020 3.10176 D19 -0.04316 0.00021 0.00000 0.00025 0.00025 -0.04291 D20 -0.01096 -0.00001 0.00000 -0.00001 -0.00001 -0.01097 D21 -3.11008 -0.00003 0.00000 -0.00003 -0.00003 -3.11012 D22 0.00751 -0.00002 0.00000 -0.00002 -0.00002 0.00749 D23 -3.13510 -0.00003 0.00000 -0.00003 -0.00003 -3.13513 D24 0.00863 -0.00002 0.00000 -0.00002 -0.00002 0.00862 D25 -3.13485 -0.00002 0.00000 -0.00002 -0.00002 -3.13488 D26 -0.00080 0.00002 0.00000 0.00002 0.00002 -0.00078 D27 -3.13913 -0.00002 0.00000 -0.00003 -0.00003 -3.13916 D28 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D29 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D30 -0.92281 -0.00001 0.00000 -0.00002 -0.00002 -0.92283 D31 1.26448 0.00002 0.00000 0.00002 0.00002 1.26450 D32 -2.97704 -0.00000 0.00000 -0.00000 -0.00000 -2.97705 D33 -2.99302 0.00002 0.00000 0.00002 0.00002 -2.99300 D34 -0.80573 0.00005 0.00000 0.00006 0.00006 -0.80567 D35 1.23593 0.00003 0.00000 0.00003 0.00003 1.23597 D36 1.16405 -0.00001 0.00000 -0.00001 -0.00001 1.16404 D37 -2.93184 0.00002 0.00000 0.00003 0.00003 -2.93181 D38 -0.89018 -0.00000 0.00000 -0.00000 -0.00000 -0.89018 D39 1.13826 0.00001 0.00000 0.00001 0.00001 1.13827 D40 -0.95161 -0.00000 0.00000 -0.00000 -0.00000 -0.95161 D41 -3.04666 0.00001 0.00000 0.00001 0.00001 -3.04665 D42 -3.09468 -0.00002 0.00000 -0.00002 -0.00002 -3.09471 D43 1.09864 -0.00003 0.00000 -0.00004 -0.00004 1.09860 D44 -0.99641 -0.00002 0.00000 -0.00003 -0.00003 -0.99644 D45 -0.98373 0.00001 0.00000 0.00001 0.00001 -0.98371 D46 -3.07359 0.00000 0.00000 0.00000 0.00000 -3.07359 D47 1.11455 0.00001 0.00000 0.00001 0.00001 1.11456 D48 -3.10096 -0.00001 0.00000 -0.00001 -0.00001 -3.10097 D49 0.05194 -0.00003 0.00000 -0.00004 -0.00004 0.05190 D50 1.12800 0.00000 0.00000 0.00000 0.00000 1.12800 D51 -2.00229 -0.00002 0.00000 -0.00003 -0.00003 -2.00231 D52 -0.99083 -0.00003 0.00000 -0.00003 -0.00003 -0.99086 D53 2.16207 -0.00005 0.00000 -0.00006 -0.00006 2.16201 D54 1.11866 0.00002 0.00000 0.00002 0.00002 1.11869 D55 -0.99120 0.00004 0.00000 0.00005 0.00005 -0.99115 D56 -3.07309 0.00003 0.00000 0.00004 0.00004 -3.07306 D57 -1.10195 -0.00001 0.00000 -0.00001 -0.00001 -1.10196 D58 3.07138 0.00001 0.00000 0.00001 0.00001 3.07139 D59 0.98948 0.00000 0.00000 0.00000 0.00000 0.98948 D60 -3.13158 0.00003 0.00000 0.00003 0.00003 -3.13155 D61 1.04175 0.00005 0.00000 0.00005 0.00005 1.04180 D62 -1.04015 0.00004 0.00000 0.00005 0.00005 -1.04011 D63 1.93061 -0.00005 0.00000 -0.00006 -0.00006 1.93055 D64 -1.25620 -0.00003 0.00000 -0.00003 -0.00003 -1.25623 D65 -2.15060 -0.00002 0.00000 -0.00002 -0.00002 -2.15063 D66 0.94578 0.00001 0.00000 0.00001 0.00001 0.94579 D67 -0.10522 -0.00005 0.00000 -0.00006 -0.00006 -0.10527 D68 2.99117 -0.00002 0.00000 -0.00003 -0.00003 2.99114 D69 0.00673 -0.00002 0.00000 -0.00002 -0.00002 0.00671 D70 -3.13416 -0.00003 0.00000 -0.00004 -0.00004 -3.13420 D71 3.13753 0.00000 0.00000 0.00000 0.00000 3.13754 D72 -0.00336 -0.00001 0.00000 -0.00001 -0.00001 -0.00337 D73 3.13492 0.00001 0.00000 0.00001 0.00001 3.13493 D74 0.00258 -0.00001 0.00000 -0.00001 -0.00001 0.00258 D75 0.00383 -0.00001 0.00000 -0.00002 -0.00002 0.00382 D76 -3.12851 -0.00003 0.00000 -0.00004 -0.00004 -3.12854 D77 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D78 0.00284 -0.00001 0.00000 -0.00001 -0.00001 0.00283 D79 0.00130 0.00001 0.00000 0.00002 0.00002 0.00131 D80 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D81 -0.00230 0.00003 0.00000 0.00004 0.00004 -0.00226 D82 -3.13999 -0.00001 0.00000 -0.00001 -0.00001 -3.14001 D83 3.12995 0.00005 0.00000 0.00005 0.00005 3.13000 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00774 D85 -0.00047 0.00003 0.00000 0.00003 0.00003 -0.00044 D86 -3.14040 -0.00004 0.00000 -0.00005 -0.00005 -3.14045 D87 -3.14096 0.00004 0.00000 0.00005 0.00005 -3.14091 D88 0.00230 -0.00003 0.00000 -0.00004 -0.00004 0.00226 D89 -3.10149 -0.00003 0.00000 -0.00004 -0.00004 -3.10152 D90 0.03890 0.00000 0.00000 0.00001 0.00001 0.03891 D91 0.03895 -0.00004 0.00000 -0.00005 -0.00005 0.03890 D92 -3.10384 -0.00001 0.00000 -0.00001 -0.00001 -3.10385 D93 3.14102 0.00002 0.00000 0.00002 0.00002 3.14105 D94 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D95 -0.00144 0.00003 0.00000 0.00004 0.00004 -0.00140 D96 3.14120 0.00001 0.00000 0.00002 0.00002 3.14122 D97 -3.14052 -0.00004 0.00000 -0.00005 -0.00005 -3.14057 D98 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 D99 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D100 3.13775 0.00002 0.00000 0.00002 0.00002 3.13777 D101 -3.14099 0.00001 0.00000 0.00002 0.00002 -3.14097 D102 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D103 0.00179 -0.00002 0.00000 -0.00003 -0.00003 0.00176 D104 -3.13640 -0.00004 0.00000 -0.00004 -0.00004 -3.13644 D105 3.14127 -0.00001 0.00000 -0.00001 -0.00001 3.14126 D106 0.00122 -0.00004 0.00000 -0.00005 -0.00005 0.00117 D107 -0.00149 0.00003 0.00000 0.00003 0.00003 -0.00146 D108 -3.14154 -0.00001 0.00000 -0.00001 -0.00001 -3.14155 D109 -0.00101 0.00001 0.00000 0.00001 0.00001 -0.00100 D110 -3.14063 -0.00001 0.00000 -0.00001 -0.00001 -3.14063 D111 3.13724 0.00002 0.00000 0.00002 0.00002 3.13727 D112 -0.00237 0.00001 0.00000 0.00001 0.00001 -0.00236 D113 0.00041 -0.00002 0.00000 -0.00002 -0.00002 0.00039 D114 -3.14059 -0.00002 0.00000 -0.00002 -0.00002 -3.14061 D115 3.14045 0.00002 0.00000 0.00002 0.00002 3.14047 D116 -0.00055 0.00002 0.00000 0.00002 0.00002 -0.00053 D117 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13951 0.00002 0.00000 0.00002 0.00002 3.13953 D120 -0.00233 0.00001 0.00000 0.00002 0.00002 -0.00231 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14094 0.00000 0.00000 0.00001 0.00001 -3.14094 D123 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D124 0.00006 0.00001 0.00000 0.00001 0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044875 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.067905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748319 -1.721044 2.548339 2 9 0 -3.588931 -1.146065 1.744328 3 9 0 -7.060462 -1.213719 -1.411377 4 8 0 -0.923447 0.299095 -1.307993 5 7 0 -2.147606 2.078118 0.709219 6 7 0 1.556831 -1.009793 0.216625 7 7 0 -1.848676 2.794410 -0.408833 8 7 0 -3.398209 3.876251 0.819517 9 7 0 8.717561 0.920830 -1.619792 10 6 0 -1.592502 -0.203786 -0.162427 11 6 0 -0.892289 -1.555628 0.231523 12 6 0 -1.459485 0.822406 0.996207 13 6 0 -3.078194 -0.474096 -0.485824 14 6 0 -0.815779 -2.525787 -0.960975 15 6 0 0.479267 -1.372095 0.841836 16 6 0 -3.997810 -0.929044 0.460330 17 6 0 -3.576823 -0.281934 -1.778893 18 6 0 2.664210 -0.969684 1.044472 19 6 0 -5.331243 -1.184642 0.186096 20 6 0 -4.908619 -0.522970 -2.108705 21 6 0 -3.069448 2.744381 1.427566 22 6 0 2.411532 -1.325416 2.346131 23 6 0 -5.759056 -0.970989 -1.113345 24 6 0 3.968278 -0.567562 0.487090 25 6 0 -2.628255 3.858594 -0.299117 26 6 0 5.132967 -0.556253 1.274081 27 6 0 4.067756 -0.184960 -0.860833 28 6 0 6.353076 -0.175577 0.739050 29 6 0 5.283974 0.197715 -1.407473 30 6 0 6.437908 0.205523 -0.610030 31 6 0 7.693004 0.599157 -1.166262 32 1 0 -1.519782 -2.009862 1.000084 33 1 0 -0.402949 1.042422 1.151826 34 1 0 -1.878085 0.430697 1.920381 35 1 0 -0.188740 -2.117476 -1.752479 36 1 0 -1.810734 -2.720860 -1.364812 37 1 0 -0.388610 -3.476173 -0.634470 38 1 0 -1.099626 1.256019 -1.366619 39 1 0 -2.894627 0.058183 -2.545673 40 1 0 -6.002722 -1.534743 0.958564 41 1 0 -5.276726 -0.370197 -3.114897 42 1 0 -3.465056 2.376897 2.361673 43 1 0 3.090051 -1.376333 3.182362 44 1 0 -2.636765 4.638321 -1.045306 45 1 0 5.094013 -0.849623 2.315419 46 1 0 3.178428 -0.189691 -1.476077 47 1 0 7.241154 -0.173129 1.358396 48 1 0 5.344528 0.490927 -2.448124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448457 0.000000 3 F 8.770051 4.691970 0.000000 4 O 4.663374 4.302320 6.321570 0.000000 5 N 5.118825 3.680248 6.282458 2.955103 0.000000 6 N 2.568357 5.369479 8.772099 3.192088 4.847751 7 N 5.989873 4.815801 6.650782 2.809117 1.361056 8 N 7.177202 5.110314 6.655582 4.842188 2.193047 9 N 9.373453 12.924360 15.923119 9.666064 11.172083 10 C 3.889700 2.917076 5.698985 1.418748 2.504994 11 C 2.843694 3.119005 6.392369 2.410617 3.874032 12 C 3.708456 2.994846 6.427536 2.422918 1.460372 13 C 5.040161 2.384527 4.154774 2.432431 2.967814 14 C 3.925467 4.112501 6.396909 2.848152 5.075357 15 C 1.762471 4.173226 7.870805 3.063046 4.338435 16 C 5.245263 1.364892 3.600578 3.753266 3.539524 17 C 6.285127 3.627665 3.624781 2.756763 3.715266 18 C 2.548881 6.294655 10.032946 4.473833 5.705704 19 C 6.544386 2.337782 2.354350 4.884920 4.588552 20 C 7.424580 4.120156 2.365127 4.147111 4.725415 21 C 5.980927 3.937737 6.297170 4.250650 1.345259 22 C 1.721536 6.033231 10.190682 5.207086 5.920241 23 C 7.504428 3.592547 1.356981 5.003411 5.065705 24 C 3.993420 7.682884 11.209585 5.282271 6.667308 25 C 7.116292 5.490463 6.827147 4.073602 2.101871 26 C 4.712282 8.754456 12.502946 6.639192 7.763100 27 C 5.000067 8.144657 11.189222 5.034518 6.798332 28 C 6.088948 10.039717 13.624429 7.573869 8.794408 29 C 6.316823 9.511469 12.424865 6.209046 7.952652 30 C 6.786632 10.387843 13.596411 7.394962 8.885836 31 C 8.210374 11.781315 14.866451 8.622839 10.126320 32 H 2.761302 2.362503 6.094926 3.318753 4.146124 33 H 3.303394 3.910373 7.482156 2.621863 2.076631 34 H 3.452871 2.333274 6.376656 3.369132 2.062414 35 H 4.419532 4.973187 6.939286 2.564601 5.244056 36 H 4.781332 3.912635 5.461985 3.148116 5.238824 37 H 3.808327 4.618455 7.087728 3.871993 5.979106 38 H 5.254017 4.652379 6.452377 0.974771 2.466416 39 H 6.510427 4.509588 4.500949 2.339966 3.902884 40 H 6.938202 2.568051 2.615051 5.856559 5.289316 41 H 8.378436 5.202181 2.606765 4.760661 5.514481 42 H 5.880518 3.578788 6.328931 4.923768 2.134373 43 H 2.450412 6.835917 11.142791 6.251281 6.744087 44 H 8.050751 6.492134 7.345031 4.672616 3.142018 45 H 4.438319 8.706752 12.718209 7.117478 7.974496 46 H 4.944329 7.555316 10.290174 4.134312 6.187496 47 H 6.780037 10.880546 14.604475 8.601938 9.676691 48 H 7.140210 10.003154 12.564412 6.373713 8.283723 6 7 8 9 10 6 N 0.000000 7 N 5.143990 0.000000 8 N 6.984935 2.253946 0.000000 9 N 7.640404 10.799171 12.707344 0.000000 10 C 3.272861 3.019192 4.568533 10.473111 0.000000 11 C 2.509252 4.499729 6.010879 10.095020 1.572568 12 C 3.614258 2.452429 3.621579 10.508349 1.553447 13 C 4.718460 3.492961 4.553223 11.931954 1.544324 14 C 3.051927 5.447590 7.129178 10.158630 2.575396 15 C 1.297419 4.933889 6.525369 8.898685 2.581805 16 C 5.560571 4.386153 4.855862 13.016513 2.588308 17 C 5.555742 3.785162 4.906540 12.354101 2.560586 18 C 1.383195 6.053647 7.764445 6.878619 4.490301 19 C 6.890361 5.321191 5.454400 14.320026 3.880945 20 C 6.888120 4.822637 5.496268 13.711177 3.858304 21 C 6.079692 2.205708 1.326249 12.310373 3.660756 22 C 2.316231 6.535454 7.946129 7.780756 4.856253 23 C 7.435895 5.474089 5.727590 14.608487 4.342007 24 C 2.466535 6.778089 8.609477 5.404623 5.610390 25 C 6.440662 1.323733 1.358117 11.794159 4.194568 26 C 3.756682 7.924802 9.624691 4.837932 6.886197 27 C 2.854122 6.639663 8.663581 4.839367 5.703214 28 C 4.896203 8.798136 10.559893 3.515258 7.996603 29 C 4.241152 7.656031 9.688726 3.515322 6.999804 30 C 5.097574 8.683910 10.595614 2.593858 8.053283 31 C 6.492589 9.820209 11.734465 1.165709 9.374061 32 H 3.328587 5.017395 6.181215 10.966124 2.149100 33 H 2.987796 2.755948 4.136737 9.533118 2.166872 34 H 4.095905 3.318621 3.923585 11.182162 2.195954 35 H 2.855057 5.356062 7.269155 9.411222 2.856750 36 H 4.095020 5.597637 7.128340 11.143245 2.798038 37 H 3.254556 6.442276 8.076502 10.160061 3.518621 38 H 3.833709 1.960887 4.114399 9.826170 1.955514 39 H 5.346619 3.625885 5.114268 11.680938 2.728373 40 H 7.613993 6.153653 6.006803 15.144784 4.741109 41 H 7.629261 5.393427 6.086112 14.133016 4.724223 42 H 6.425749 3.234611 2.151924 12.899161 4.066629 43 H 3.358677 7.394782 8.675839 7.746387 5.872715 44 H 7.147021 2.103851 2.153627 11.961207 5.031497 45 H 4.116096 8.300690 9.833078 5.634757 7.160049 46 H 2.483421 5.942696 8.065592 5.651186 4.948499 47 H 5.857916 9.723909 11.396662 3.499447 8.963666 48 H 4.868234 7.823486 9.928411 3.499757 7.336854 11 12 13 14 15 11 C 0.000000 12 C 2.561542 0.000000 13 C 2.542140 2.549030 0.000000 14 C 1.539192 3.931325 3.090910 0.000000 15 C 1.512393 2.932307 3.901873 2.501655 0.000000 16 C 3.176353 3.130150 1.395665 3.833408 4.515093 17 C 3.587588 3.661129 1.399137 3.650648 4.950610 18 C 3.694984 4.496529 5.963441 4.307389 2.230913 19 C 4.454661 4.435655 2.456132 4.848078 5.850399 20 C 4.761717 4.831878 2.446750 4.698925 6.201292 21 C 4.965945 2.544020 3.744293 6.209574 5.466427 22 C 3.929351 4.628196 6.235528 4.774240 2.449230 23 C 5.082902 5.113980 2.797804 5.184265 6.549832 24 C 4.966558 5.625995 7.113935 5.368309 3.598099 25 C 5.710425 3.501761 4.359989 6.669591 6.190200 26 C 6.195917 6.740796 8.398046 6.652978 4.744402 27 C 5.260610 5.917244 7.161623 5.416495 4.145555 28 C 7.393067 7.880241 9.515161 7.733437 5.995319 29 C 6.626217 7.186248 8.439587 6.695059 5.532531 30 C 7.585621 8.082658 9.541148 7.758814 6.332629 31 C 8.961259 9.407134 10.845902 9.066797 7.743145 32 H 1.091221 2.832912 2.644835 2.146521 2.104278 33 H 2.799335 1.090363 3.484059 4.167310 2.589265 34 H 2.787386 1.087547 2.837029 4.262804 3.157598 35 H 2.178742 4.220542 3.557255 1.089208 2.780701 36 H 2.179356 4.272297 2.725256 1.091363 3.454355 37 H 2.166132 4.720557 4.033413 1.091931 2.712902 38 H 3.240741 2.429087 2.771972 3.814075 3.778513 39 H 3.785044 3.897254 2.135415 3.675565 4.990398 40 H 5.161933 5.118454 3.429882 5.618823 6.485080 41 H 5.641548 5.735400 3.428755 5.402407 7.056274 42 H 5.159595 2.881537 4.047970 6.488063 5.650003 43 H 4.959701 5.505633 7.233040 5.808958 3.506318 44 H 6.560373 4.484972 5.161849 7.392397 7.028233 45 H 6.377843 6.890887 8.647136 6.962034 4.872402 46 H 4.620867 5.352266 6.340884 4.655788 3.749169 47 H 8.326707 8.764895 10.487167 8.707965 6.886760 48 H 7.089907 7.633341 8.701962 7.018658 6.161611 16 17 18 19 20 16 C 0.000000 17 C 2.368565 0.000000 18 C 6.687704 6.884394 0.000000 19 C 1.385127 2.784610 8.044271 0.000000 20 C 2.755796 1.393038 8.215219 2.425393 0.000000 21 C 3.910429 4.438174 6.842212 4.700446 5.153964 22 C 6.692759 7.346092 1.372846 8.039660 8.606630 23 C 2.362245 2.383253 8.695263 1.384637 1.383729 24 C 7.974330 7.883198 1.474100 9.324831 9.248753 25 C 5.037254 4.498165 7.288874 5.742457 5.260491 26 C 9.174544 9.233436 2.513644 10.539368 10.596122 27 C 8.206857 7.700119 2.493175 9.509817 9.068999 28 C 10.382015 10.244717 3.785712 11.740838 11.621367 29 C 9.534663 8.881539 3.773330 10.822810 10.242073 30 C 10.551641 10.094488 4.284774 11.877681 11.468235 31 C 11.901947 11.320805 5.712913 13.215212 12.686539 32 H 2.756833 3.865212 4.311581 3.983818 4.833181 33 H 4.157869 4.518463 3.669818 5.493682 5.777766 34 H 2.910993 4.132575 4.833293 4.188241 5.130999 35 H 4.562665 3.853443 4.156884 5.574369 4.994658 36 H 3.365271 3.039554 5.375537 4.142374 3.870528 37 H 4.551129 4.655917 4.291974 5.509452 5.596897 38 H 4.063461 2.944787 4.993353 5.125849 4.268948 39 H 3.350775 1.081214 6.696740 3.865783 2.141225 40 H 2.152854 3.866288 8.685758 1.081740 3.410115 41 H 3.837993 2.163878 8.984331 3.400419 1.082250 42 H 3.850738 4.922007 7.106513 4.571690 5.520632 43 H 7.605741 8.382062 2.217493 8.940500 9.628205 44 H 5.925786 5.062684 7.994825 6.533259 5.738560 45 H 9.279489 9.605678 2.744752 10.645761 10.942222 46 H 7.469585 6.762663 2.688117 8.727385 8.118597 47 H 11.300100 11.264237 4.656336 12.667384 12.639627 48 H 9.887098 8.979737 4.638504 11.122893 10.308745 21 22 23 24 25 21 C 0.000000 22 C 6.888261 0.000000 23 C 5.243491 8.879870 0.000000 24 C 7.834733 2.540439 9.866366 0.000000 25 C 2.101798 7.698750 5.812896 7.982683 0.000000 26 C 8.842926 3.024419 11.158314 1.405697 9.066554 27 C 8.047204 3.785279 9.861433 1.404698 7.842348 28 C 9.888587 4.409150 12.278754 2.429896 9.900335 29 C 9.181645 4.965923 11.108596 2.430242 8.788280 30 C 10.049249 5.224401 12.263908 2.810766 9.779413 31 C 11.276538 6.628336 13.543489 4.238914 10.858373 32 H 5.018668 4.211358 4.849463 5.697560 6.111908 33 H 3.175360 3.867082 6.154081 4.705480 3.871440 34 H 2.648650 4.654676 5.121538 6.101705 4.152036 35 H 6.484506 4.918066 5.722880 4.969779 6.616412 36 H 6.265029 5.791881 4.326029 6.439194 6.715151 37 H 7.080548 4.620663 5.945331 5.357274 7.676410 38 H 3.728657 5.725080 5.170493 5.696081 3.201509 39 H 4.799255 7.348429 3.363884 7.529188 4.422792 40 H 5.209123 8.530465 2.161018 10.028887 6.485127 41 H 5.933519 9.478638 2.144716 9.923878 5.729371 42 H 1.078938 6.945621 5.342895 8.212086 3.158396 43 H 7.615708 1.078083 9.845004 2.947861 8.498481 44 H 3.144729 8.517822 6.420101 8.548453 1.079280 45 H 8.963662 2.724523 11.382454 2.165554 9.414698 46 H 7.488382 4.060452 8.978899 2.149575 7.175751 47 H 10.715650 5.062473 13.257132 3.409761 10.789225 48 H 9.533836 5.906475 11.278671 3.410271 8.917662 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789695 0.000000 29 C 2.789625 1.387243 2.426909 0.000000 30 C 2.415171 2.415160 1.404440 1.402690 0.000000 31 C 3.720758 3.721633 2.454758 2.454132 1.428149 32 H 6.815212 6.165538 8.087931 7.547239 8.415772 33 H 5.763425 5.054154 6.877338 6.293222 7.113499 34 H 7.109615 6.592967 8.337572 7.900885 8.695368 35 H 6.318073 4.758929 7.264574 5.952288 7.114350 36 H 7.737200 6.421949 8.806389 7.671687 8.784845 37 H 6.531180 5.544594 7.630912 6.802441 7.756083 38 H 7.007342 5.388329 7.875664 6.470860 7.647901 39 H 8.911247 7.167467 9.816519 8.258600 9.532294 40 H 11.183048 10.322144 12.432267 11.661434 12.659316 41 H 11.298648 9.614285 12.253288 10.712899 11.993267 42 H 9.149439 8.584342 10.273449 9.772453 10.564781 43 H 2.913344 4.326974 4.249579 5.325178 5.300250 44 H 9.629740 8.261276 10.352525 9.087808 10.108850 45 H 1.082575 3.403462 2.127091 3.872071 3.387867 46 H 3.393812 1.081412 3.871095 2.141989 3.395651 47 H 2.144375 3.872412 1.082718 3.408535 2.159464 48 H 3.872487 2.146268 3.408736 1.082864 2.157667 31 32 33 34 35 31 C 0.000000 32 H 9.817100 0.000000 33 H 8.432940 3.253733 0.000000 34 H 10.057907 2.632804 1.772261 0.000000 35 H 8.357370 3.059388 4.297189 4.778804 0.000000 36 H 10.068911 2.486545 4.741057 4.552948 1.773478 37 H 9.066620 2.470098 4.858885 4.899941 1.770861 38 H 8.819408 4.055095 2.621745 3.477286 3.515547 39 H 10.690807 4.328904 4.566037 4.595407 3.561527 40 H 14.022886 4.508239 6.167381 4.669120 6.441406 41 H 13.151073 5.808288 6.629791 6.127497 5.549484 42 H 11.836765 4.988153 3.552612 2.549689 6.918084 43 H 6.633270 5.139479 4.708981 5.435101 5.970964 44 H 11.092051 7.044829 4.769467 5.203364 7.220368 45 H 4.579937 6.842407 5.928775 7.099678 6.786952 46 H 4.593437 5.614051 4.609798 6.122836 3.889804 47 H 2.678525 8.958570 7.742903 9.156470 8.286215 48 H 2.677727 8.078542 6.804211 8.441185 6.156683 36 37 38 39 40 36 H 0.000000 37 H 1.768144 0.000000 38 H 4.039955 4.840994 0.000000 39 H 3.208167 4.735450 2.459066 0.000000 40 H 4.937379 6.150216 6.102063 4.947459 0.000000 41 H 4.538889 6.300260 4.811363 2.486347 4.298409 42 H 6.527679 7.259464 4.555413 5.457461 4.869229 43 H 6.819255 5.574820 6.721302 8.407413 9.362098 44 H 7.412284 8.430184 3.729076 4.826516 7.311080 45 H 8.044946 6.757201 7.506817 9.395355 11.200356 46 H 5.595617 4.922705 4.517057 6.171504 9.593234 47 H 9.789968 8.549556 8.890264 10.864130 13.319689 48 H 7.917507 7.203895 6.578917 8.251088 12.019524 41 42 43 44 45 41 H 0.000000 42 H 6.389170 0.000000 43 H 10.520016 7.598006 0.000000 44 H 6.028089 4.172243 9.319102 0.000000 45 H 11.716246 9.147144 2.246080 10.058674 0.000000 46 H 8.614403 8.090215 4.808012 7.570451 4.298886 47 H 13.294605 11.051341 4.691078 11.247271 2.446171 48 H 10.676945 10.212728 6.345999 9.103286 4.954915 46 47 48 46 H 0.000000 47 H 4.953812 0.000000 48 H 2.469840 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2681687 0.0616101 0.0587021 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 3071.4889831467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000437 0.000155 -0.000201 Rot= 1.000000 -0.000006 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3412 3230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3510 3139. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82462356 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000026590 0.000002025 0.000004497 2 9 0.000003659 -0.000006601 -0.000004072 3 9 -0.000007092 0.000038754 0.000009771 4 8 0.000264792 0.000041506 0.000167686 5 7 0.000763273 0.000517841 0.000492433 6 7 -0.000001864 -0.000010709 -0.000010389 7 7 0.000062481 0.000045572 0.000043678 8 7 -0.000040819 -0.000027875 -0.000024164 9 7 -0.016957658 -0.005329902 0.007504588 10 6 -0.000308735 -0.000104738 0.000149939 11 6 -0.000007518 0.000146257 -0.000153621 12 6 -0.000293849 -0.000215917 -0.000227456 13 6 0.000013772 -0.000023727 -0.000021480 14 6 0.000027336 -0.000040975 0.000033815 15 6 0.000019285 -0.000075876 0.000009618 16 6 0.000001707 -0.000014037 0.000002137 17 6 -0.000007154 0.000047784 0.000015840 18 6 0.000008401 0.000052959 -0.000020600 19 6 -0.000012498 0.000056729 0.000014464 20 6 0.000023975 -0.000098944 -0.000025089 21 6 -0.000527965 -0.000362191 -0.000338154 22 6 -0.000037287 0.000120559 0.000050061 23 6 0.000000581 -0.000007650 -0.000002720 24 6 -0.000033978 -0.000188235 -0.000013476 25 6 -0.000044247 -0.000028739 -0.000022639 26 6 0.000106676 0.000036894 -0.000000019 27 6 0.000046220 0.000168792 -0.000039212 28 6 -0.000023187 -0.000107227 0.000246519 29 6 -0.000229958 -0.000013630 -0.000147522 30 6 0.000509938 0.000157756 -0.000221382 31 6 0.016537221 0.005210167 -0.007317436 32 1 0.000060651 -0.000074271 0.000007148 33 1 0.000031412 -0.000040582 -0.000166925 34 1 0.000123336 0.000099433 0.000101523 35 1 0.000007892 -0.000005561 0.000000454 36 1 0.000005801 0.000043819 -0.000034757 37 1 -0.000035591 -0.000010801 0.000008044 38 1 -0.000198236 -0.000043841 -0.000136524 39 1 -0.000014462 0.000046141 0.000007515 40 1 0.000006286 -0.000027762 -0.000007191 41 1 -0.000003309 0.000015234 0.000003764 42 1 0.000104319 0.000065974 0.000073152 43 1 0.000014395 -0.000066754 -0.000013714 44 1 0.000009301 0.000006481 0.000009892 45 1 0.000004591 0.000037931 0.000003060 46 1 0.000016647 -0.000043312 -0.000018848 47 1 -0.000012676 0.000014384 -0.000001847 48 1 -0.000002453 -0.000003135 0.000009641 ------------------------------------------------------------------- Cartesian Forces: Max 0.016957658 RMS 0.002250523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295281 RMS 0.001197975 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 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)= 0.00315563 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33059 0.00002 0.00000 0.00004 0.00004 3.33063 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R4 2.56432 -0.00000 0.00000 -0.00001 -0.00001 2.56432 R5 2.68104 0.00001 0.00000 0.00002 0.00002 2.68106 R6 1.84205 0.00000 0.00000 0.00000 0.00000 1.84205 R7 2.57202 0.00000 0.00000 0.00000 0.00000 2.57203 R8 2.75970 -0.00001 0.00000 -0.00002 -0.00002 2.75969 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50149 0.00000 0.00000 0.00000 0.00000 2.50149 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50624 R14 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97172 -0.00001 0.00000 -0.00003 -0.00003 2.97169 R17 2.93559 0.00000 0.00000 0.00001 0.00001 2.93560 R18 2.91835 -0.00001 0.00000 -0.00002 -0.00002 2.91833 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85801 -0.00000 0.00000 -0.00000 -0.00000 2.85801 R21 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R22 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R23 2.05517 0.00000 0.00000 0.00001 0.00001 2.05517 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R28 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78549 R34 2.61658 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88735 0.00000 0.00000 0.00001 0.00001 1.88736 A3 2.10652 0.00001 0.00000 0.00002 0.00002 2.10654 A4 1.90551 0.00000 0.00000 0.00000 0.00000 1.90552 A5 2.27026 -0.00000 0.00000 -0.00001 -0.00001 2.27026 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79841 -0.00000 0.00000 -0.00001 -0.00001 1.79841 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87235 -0.00002 0.00000 -0.00006 -0.00006 1.87229 A10 1.90467 -0.00002 0.00000 -0.00006 -0.00006 1.90461 A11 1.92477 0.00001 0.00000 0.00002 0.00002 1.92480 A12 1.92080 0.00002 0.00000 0.00005 0.00005 1.92084 A13 1.90748 0.00001 0.00000 0.00003 0.00003 1.90751 A14 1.93284 0.00001 0.00000 0.00002 0.00002 1.93286 A15 1.94968 0.00001 0.00000 0.00004 0.00004 1.94972 A16 1.98294 0.00001 0.00000 0.00002 0.00002 1.98296 A17 1.85275 0.00001 0.00000 0.00002 0.00002 1.85277 A18 1.92203 0.00001 0.00000 0.00002 0.00002 1.92205 A19 1.88797 -0.00002 0.00000 -0.00004 -0.00004 1.88793 A20 1.86271 -0.00002 0.00000 -0.00006 -0.00006 1.86264 A21 1.96178 -0.00001 0.00000 -0.00001 -0.00001 1.96176 A22 1.88717 0.00001 0.00000 0.00003 0.00003 1.88720 A23 1.87060 -0.00001 0.00000 -0.00002 -0.00002 1.87058 A24 1.89939 -0.00001 0.00000 -0.00002 -0.00002 1.89938 A25 1.94219 0.00001 0.00000 0.00003 0.00003 1.94223 A26 1.90113 -0.00001 0.00000 -0.00001 -0.00001 1.90111 A27 2.15195 -0.00001 0.00000 -0.00002 -0.00002 2.15192 A28 2.10871 0.00001 0.00000 0.00002 0.00002 2.10873 A29 2.02248 0.00000 0.00000 0.00001 0.00001 2.02248 A30 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A31 1.93267 -0.00001 0.00000 -0.00002 -0.00002 1.93265 A32 1.91387 0.00000 0.00000 0.00001 0.00001 1.91387 A33 1.89963 -0.00001 0.00000 -0.00003 -0.00003 1.89960 A34 1.89479 0.00001 0.00000 0.00002 0.00002 1.89481 A35 1.88780 0.00001 0.00000 0.00002 0.00002 1.88781 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A38 2.20511 -0.00000 0.00000 -0.00001 -0.00001 2.20510 A39 2.08540 -0.00000 0.00000 -0.00001 -0.00001 2.08539 A40 2.03230 0.00000 0.00000 0.00001 0.00001 2.03231 A41 2.16549 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13620 -0.00000 0.00000 -0.00001 -0.00001 2.13620 A43 2.06436 0.00001 0.00000 0.00002 0.00002 2.06437 A44 2.08259 -0.00000 0.00000 -0.00001 -0.00001 2.08258 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99616 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20436 -0.00001 0.00000 -0.00002 -0.00002 2.20434 A48 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A49 2.11287 0.00000 0.00000 0.00000 0.00000 2.11287 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92698 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10146 A59 2.25472 0.00001 0.00000 0.00002 0.00002 2.25474 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13547 0.00000 0.00000 0.00000 0.00000 2.13547 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12167 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99610 0.00000 0.00000 0.00001 0.00001 1.99611 A67 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00004 -0.00004 2.09666 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09792 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 A85 3.14110 0.00002 0.00000 0.00004 0.00004 3.14114 D1 0.00909 0.00002 0.00000 0.00005 0.00005 0.00913 D2 3.11107 0.00004 0.00000 0.00010 0.00010 3.11117 D3 -0.00455 -0.00002 0.00000 -0.00006 -0.00006 -0.00461 D4 3.13562 0.00004 0.00000 0.00010 0.00010 3.13572 D5 -2.77454 -0.00014 0.00000 -0.00036 -0.00036 -2.77491 D6 -0.69398 -0.00014 0.00000 -0.00037 -0.00037 -0.69435 D7 1.43288 -0.00015 0.00000 -0.00038 -0.00038 1.43251 D8 -3.10935 -0.00015 0.00000 -0.00039 -0.00039 -3.10974 D9 -0.00863 0.00003 0.00000 0.00007 0.00007 -0.00856 D10 -0.98314 -0.00006 0.00000 -0.00016 -0.00016 -0.98330 D11 1.11382 -0.00007 0.00000 -0.00017 -0.00017 1.11365 D12 -3.12234 -0.00007 0.00000 -0.00018 -0.00018 -3.12252 D13 2.20891 -0.00028 0.00000 -0.00073 -0.00073 2.20818 D14 -1.97731 -0.00029 0.00000 -0.00074 -0.00074 -1.97805 D15 0.06971 -0.00029 0.00000 -0.00076 -0.00076 0.06896 D16 0.00611 -0.00003 0.00000 -0.00008 -0.00008 0.00603 D17 -3.13856 0.00001 0.00000 0.00003 0.00003 -3.13853 D18 3.10176 0.00017 0.00000 0.00044 0.00044 3.10220 D19 -0.04291 0.00021 0.00000 0.00055 0.00055 -0.04236 D20 -0.01097 -0.00001 0.00000 -0.00001 -0.00001 -0.01098 D21 -3.11012 -0.00003 0.00000 -0.00008 -0.00008 -3.11019 D22 0.00749 -0.00001 0.00000 -0.00004 -0.00004 0.00746 D23 -3.13513 -0.00002 0.00000 -0.00006 -0.00006 -3.13519 D24 0.00862 -0.00002 0.00000 -0.00004 -0.00004 0.00858 D25 -3.13488 -0.00002 0.00000 -0.00005 -0.00005 -3.13493 D26 -0.00078 0.00002 0.00000 0.00005 0.00005 -0.00073 D27 -3.13916 -0.00002 0.00000 -0.00006 -0.00006 -3.13922 D28 -0.00514 -0.00000 0.00000 -0.00001 -0.00001 -0.00514 D29 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D30 -0.92283 -0.00001 0.00000 -0.00003 -0.00003 -0.92286 D31 1.26450 0.00002 0.00000 0.00004 0.00004 1.26454 D32 -2.97705 -0.00001 0.00000 -0.00001 -0.00001 -2.97706 D33 -2.99300 0.00002 0.00000 0.00005 0.00005 -2.99295 D34 -0.80567 0.00005 0.00000 0.00012 0.00012 -0.80555 D35 1.23597 0.00003 0.00000 0.00007 0.00007 1.23604 D36 1.16404 -0.00001 0.00000 -0.00002 -0.00002 1.16402 D37 -2.93181 0.00002 0.00000 0.00005 0.00005 -2.93177 D38 -0.89018 -0.00000 0.00000 -0.00000 -0.00000 -0.89018 D39 1.13827 0.00001 0.00000 0.00002 0.00002 1.13829 D40 -0.95161 0.00000 0.00000 0.00001 0.00001 -0.95160 D41 -3.04665 0.00001 0.00000 0.00002 0.00002 -3.04663 D42 -3.09471 -0.00002 0.00000 -0.00006 -0.00006 -3.09476 D43 1.09860 -0.00003 0.00000 -0.00007 -0.00007 1.09853 D44 -0.99644 -0.00002 0.00000 -0.00006 -0.00006 -0.99650 D45 -0.98371 0.00001 0.00000 0.00003 0.00003 -0.98369 D46 -3.07359 0.00000 0.00000 0.00001 0.00001 -3.07358 D47 1.11456 0.00001 0.00000 0.00002 0.00002 1.11458 D48 -3.10097 -0.00001 0.00000 -0.00003 -0.00003 -3.10100 D49 0.05190 -0.00004 0.00000 -0.00009 -0.00009 0.05181 D50 1.12800 0.00000 0.00000 0.00001 0.00001 1.12801 D51 -2.00231 -0.00002 0.00000 -0.00005 -0.00005 -2.00237 D52 -0.99086 -0.00003 0.00000 -0.00008 -0.00008 -0.99094 D53 2.16201 -0.00005 0.00000 -0.00014 -0.00014 2.16187 D54 1.11869 0.00002 0.00000 0.00005 0.00005 1.11873 D55 -0.99115 0.00004 0.00000 0.00009 0.00009 -0.99106 D56 -3.07306 0.00003 0.00000 0.00008 0.00008 -3.07298 D57 -1.10196 -0.00001 0.00000 -0.00002 -0.00002 -1.10198 D58 3.07139 0.00001 0.00000 0.00002 0.00002 3.07141 D59 0.98948 0.00000 0.00000 0.00001 0.00001 0.98949 D60 -3.13155 0.00003 0.00000 0.00007 0.00007 -3.13148 D61 1.04180 0.00004 0.00000 0.00012 0.00012 1.04191 D62 -1.04011 0.00004 0.00000 0.00010 0.00010 -1.04001 D63 1.93055 -0.00005 0.00000 -0.00013 -0.00013 1.93042 D64 -1.25623 -0.00002 0.00000 -0.00006 -0.00006 -1.25629 D65 -2.15063 -0.00002 0.00000 -0.00005 -0.00005 -2.15067 D66 0.94579 0.00001 0.00000 0.00002 0.00002 0.94580 D67 -0.10527 -0.00005 0.00000 -0.00013 -0.00013 -0.10540 D68 2.99114 -0.00002 0.00000 -0.00006 -0.00006 2.99108 D69 0.00671 -0.00002 0.00000 -0.00005 -0.00005 0.00665 D70 -3.13420 -0.00003 0.00000 -0.00008 -0.00008 -3.13428 D71 3.13754 0.00000 0.00000 0.00001 0.00001 3.13754 D72 -0.00337 -0.00001 0.00000 -0.00002 -0.00002 -0.00339 D73 3.13493 0.00001 0.00000 0.00002 0.00002 3.13496 D74 0.00258 -0.00001 0.00000 -0.00002 -0.00002 0.00256 D75 0.00382 -0.00001 0.00000 -0.00004 -0.00004 0.00378 D76 -3.12854 -0.00003 0.00000 -0.00008 -0.00008 -3.12862 D77 -3.13961 0.00000 0.00000 0.00001 0.00001 -3.13961 D78 0.00283 -0.00001 0.00000 -0.00002 -0.00002 0.00281 D79 0.00131 0.00001 0.00000 0.00003 0.00003 0.00135 D80 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13942 D81 -0.00226 0.00003 0.00000 0.00008 0.00008 -0.00218 D82 -3.14001 -0.00001 0.00000 -0.00003 -0.00003 -3.14004 D83 3.13000 0.00004 0.00000 0.00012 0.00012 3.13012 D84 -0.00774 0.00000 0.00000 0.00001 0.00001 -0.00773 D85 -0.00044 0.00003 0.00000 0.00007 0.00007 -0.00036 D86 -3.14045 -0.00004 0.00000 -0.00011 -0.00011 -3.14055 D87 -3.14091 0.00004 0.00000 0.00010 0.00010 -3.14082 D88 0.00226 -0.00003 0.00000 -0.00008 -0.00008 0.00218 D89 -3.10152 -0.00003 0.00000 -0.00009 -0.00009 -3.10161 D90 0.03891 0.00000 0.00000 0.00000 0.00000 0.03891 D91 0.03890 -0.00004 0.00000 -0.00011 -0.00011 0.03879 D92 -3.10385 -0.00001 0.00000 -0.00002 -0.00002 -3.10387 D93 3.14105 0.00002 0.00000 0.00005 0.00005 3.14110 D94 0.00049 0.00000 0.00000 0.00001 0.00001 0.00049 D95 -0.00140 0.00003 0.00000 0.00008 0.00008 -0.00132 D96 3.14122 0.00001 0.00000 0.00003 0.00003 3.14125 D97 -3.14057 -0.00004 0.00000 -0.00011 -0.00011 -3.14068 D98 -0.00002 -0.00002 0.00000 -0.00006 -0.00006 -0.00008 D99 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D100 3.13777 0.00002 0.00000 0.00004 0.00004 3.13782 D101 -3.14097 0.00001 0.00000 0.00003 0.00003 -3.14094 D102 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D103 0.00176 -0.00002 0.00000 -0.00006 -0.00006 0.00171 D104 -3.13644 -0.00004 0.00000 -0.00009 -0.00009 -3.13653 D105 3.14126 -0.00001 0.00000 -0.00002 -0.00002 3.14124 D106 0.00117 -0.00004 0.00000 -0.00011 -0.00011 0.00106 D107 -0.00146 0.00003 0.00000 0.00007 0.00007 -0.00139 D108 -3.14155 -0.00001 0.00000 -0.00002 -0.00002 -3.14157 D109 -0.00100 0.00001 0.00000 0.00002 0.00002 -0.00098 D110 -3.14063 -0.00001 0.00000 -0.00002 -0.00002 -3.14065 D111 3.13727 0.00002 0.00000 0.00005 0.00005 3.13732 D112 -0.00236 0.00001 0.00000 0.00002 0.00002 -0.00234 D113 0.00039 -0.00002 0.00000 -0.00004 -0.00004 0.00035 D114 -3.14061 -0.00002 0.00000 -0.00004 -0.00004 -3.14065 D115 3.14047 0.00002 0.00000 0.00005 0.00005 3.14052 D116 -0.00053 0.00002 0.00000 0.00005 0.00005 -0.00048 D117 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13953 0.00002 0.00000 0.00004 0.00004 3.13957 D120 -0.00231 0.00001 0.00000 0.00003 0.00003 -0.00228 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14094 0.00001 0.00000 0.00001 0.00001 -3.14092 D123 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D124 0.00006 0.00001 0.00000 0.00001 0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044502 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-7.179326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749163 -1.720874 2.547979 2 9 0 -3.588012 -1.146233 1.744339 3 9 0 -7.060015 -1.213475 -1.410856 4 8 0 -0.922944 0.299274 -1.308142 5 7 0 -2.146969 2.078188 0.709157 6 7 0 1.557505 -1.009571 0.216212 7 7 0 -1.848080 2.794594 -0.408836 8 7 0 -3.398352 3.875794 0.819153 9 7 0 8.694011 0.913826 -1.609958 10 6 0 -1.591902 -0.203688 -0.162545 11 6 0 -0.891559 -1.555497 0.231221 12 6 0 -1.458777 0.822510 0.996078 13 6 0 -3.077606 -0.474030 -0.485810 14 6 0 -0.815108 -2.525609 -0.961317 15 6 0 0.480022 -1.371940 0.841466 16 6 0 -3.997085 -0.929085 0.460427 17 6 0 -3.576413 -0.281726 -1.778788 18 6 0 2.664879 -0.969380 1.044041 19 6 0 -5.330559 -1.184634 0.186361 20 6 0 -4.908246 -0.522771 -2.108445 21 6 0 -3.069302 2.744040 1.427256 22 6 0 2.412290 -1.325069 2.345744 23 6 0 -5.758551 -0.970856 -1.113002 24 6 0 3.968841 -0.567262 0.486619 25 6 0 -2.628112 3.858465 -0.299288 26 6 0 5.133579 -0.555782 1.273711 27 6 0 4.068147 -0.184729 -0.861435 28 6 0 6.353563 -0.175107 0.738766 29 6 0 5.284139 0.197967 -1.408200 30 6 0 6.438275 0.205926 -0.610600 31 6 0 7.692745 0.599440 -1.166652 32 1 0 -1.518920 -2.009853 0.999821 33 1 0 -0.402225 1.042531 1.151570 34 1 0 -1.877255 0.430820 1.920318 35 1 0 -0.188152 -2.117254 -1.752864 36 1 0 -1.810091 -2.720659 -1.365097 37 1 0 -0.387908 -3.476002 -0.634880 38 1 0 -1.099431 1.256133 -1.366906 39 1 0 -2.894353 0.058545 -2.545621 40 1 0 -6.001930 -1.534816 0.958885 41 1 0 -5.276503 -0.369861 -3.114562 42 1 0 -3.464963 2.376403 2.361281 43 1 0 3.090862 -1.375999 3.181935 44 1 0 -2.636735 4.638210 -1.045457 45 1 0 5.094622 -0.849011 2.315080 46 1 0 3.178780 -0.189652 -1.476614 47 1 0 7.241627 -0.172497 1.358105 48 1 0 5.344609 0.491071 -2.448871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448273 0.000000 3 F 8.770011 4.691970 0.000000 4 O 4.663326 4.302292 6.321598 0.000000 5 N 5.118761 3.680366 6.282318 2.955041 0.000000 6 N 2.568367 5.369376 8.772148 3.192078 4.847719 7 N 5.989814 4.815977 6.650784 2.809138 1.361058 8 N 7.177285 5.110058 6.654425 4.841955 2.193045 9 N 9.346159 12.897412 15.898251 9.641296 11.147237 10 C 3.889650 2.917027 5.698965 1.418756 2.504979 11 C 2.843710 3.118955 6.392436 2.410560 3.874034 12 C 3.708395 2.994909 6.427475 2.422876 1.460363 13 C 5.040105 2.384520 4.154765 2.432447 2.967801 14 C 3.925519 4.112450 6.397080 2.848136 5.075360 15 C 1.762492 4.173132 7.870847 3.063019 4.338430 16 C 5.245157 1.364890 3.600572 3.753271 3.539560 17 C 6.285115 3.627662 3.624777 2.756804 3.715155 18 C 2.548831 6.294468 10.032928 4.473781 5.705584 19 C 6.544296 2.337786 2.354347 4.884936 4.588526 20 C 7.424554 4.120154 2.365124 4.147153 4.725306 21 C 5.980982 3.937489 6.296237 4.250428 1.345260 22 C 1.721497 6.033017 10.190636 5.207030 5.920086 23 C 7.504375 3.592547 1.356978 5.003440 5.065615 24 C 3.993288 7.682649 11.209535 5.282198 6.667163 25 C 7.116315 5.490430 6.826560 4.073478 2.101867 26 C 4.712144 8.754214 12.502927 6.639168 7.762918 27 C 4.999950 8.144404 11.189109 5.034361 6.798177 28 C 6.088674 10.039381 13.624359 7.573799 8.794161 29 C 6.316590 9.511069 12.424585 6.208716 7.952345 30 C 6.786396 10.387516 13.596284 7.394783 8.885580 31 C 8.209487 11.780353 14.865740 8.622077 10.125479 32 H 2.761251 2.362475 6.095023 3.318727 4.146204 33 H 3.303341 3.910409 7.482095 2.621786 2.076643 34 H 3.452799 2.333399 6.376631 3.369121 2.062396 35 H 4.419607 4.973164 6.939473 2.564625 5.244067 36 H 4.781371 3.912596 5.462179 3.148058 5.238792 37 H 3.808411 4.618351 7.087889 3.871983 5.979110 38 H 5.254159 4.652336 6.452089 0.974772 2.466403 39 H 6.510476 4.509590 4.500941 2.340033 3.902706 40 H 6.938090 2.568061 2.615048 5.856569 5.289318 41 H 8.378440 5.202179 2.606762 4.760711 5.514322 42 H 5.880595 3.578369 6.327768 4.923515 2.134375 43 H 2.450387 6.835703 11.142731 6.251238 6.743954 44 H 8.050779 6.492123 7.344463 4.672521 3.142014 45 H 4.438175 8.706447 12.718122 7.117401 7.974216 46 H 4.944191 7.555068 10.290066 4.134195 6.187430 47 H 6.779776 10.880185 14.604374 8.601841 9.676386 48 H 7.139981 10.002774 12.564141 6.373403 8.283466 6 7 8 9 10 6 N 0.000000 7 N 5.143965 0.000000 8 N 6.985045 2.253950 0.000000 9 N 7.613413 10.775698 12.684600 0.000000 10 C 3.272869 3.019269 4.568279 10.447194 0.000000 11 C 2.509218 4.499766 6.010707 10.068299 1.572552 12 C 3.614231 2.452439 3.621575 10.482312 1.553452 13 C 4.718464 3.493073 4.552667 11.906335 1.544312 14 C 3.051924 5.447644 7.128898 10.132808 2.575415 15 C 1.297391 4.933896 6.525412 8.871517 2.581806 16 C 5.560539 4.386299 4.855309 12.990255 2.588280 17 C 5.555799 3.785189 4.905709 12.329686 2.560589 18 C 1.383182 6.053524 7.764603 6.851322 4.490247 19 C 6.890354 5.321295 5.453603 14.294015 3.880921 20 C 6.888174 4.822676 5.495269 13.686990 3.858299 21 C 6.079767 2.205713 1.326247 12.286166 3.660503 22 C 2.316270 6.535296 7.946259 7.753725 4.856189 23 C 7.435926 5.474144 5.726585 14.583400 4.341990 24 C 2.466434 6.777941 8.609696 5.377405 5.610300 25 C 6.440723 1.323734 1.358116 11.771968 4.194463 26 C 3.756665 7.924616 9.624933 4.811650 6.886138 27 C 2.853946 6.639500 8.663765 4.813079 5.703066 28 C 4.896076 8.797901 10.560119 3.489982 7.996474 29 C 4.240833 7.655701 9.688817 3.490041 6.999495 30 C 5.097348 8.683639 10.595818 2.566746 8.053092 31 C 6.491717 9.819386 11.734153 1.139251 9.373256 32 H 3.328514 5.017507 6.181080 10.939050 2.149105 33 H 2.987736 2.755918 4.136986 9.507056 2.166862 34 H 4.095887 3.318620 3.923538 11.155618 2.195984 35 H 2.855090 5.356120 7.268926 9.386196 2.856810 36 H 4.095004 5.597669 7.127883 11.117805 2.798013 37 H 3.254577 6.442327 8.076255 10.134231 3.518628 38 H 3.833926 1.960928 4.114184 9.802437 1.955528 39 H 5.346740 3.625811 5.113424 11.657493 2.728405 40 H 7.613968 6.153773 6.006067 15.118383 4.741081 41 H 7.629348 5.393405 6.084994 14.109818 4.724224 42 H 6.425834 3.234616 2.151922 12.874414 4.066316 43 H 3.358716 7.394636 8.676058 7.720157 5.872661 44 H 7.147090 2.103849 2.153627 11.940499 5.031420 45 H 4.116093 8.300403 9.833219 5.609734 7.159935 46 H 2.483235 5.942660 8.065796 5.626119 4.948372 47 H 5.857803 9.723605 11.396855 3.478350 8.963515 48 H 4.867930 7.823218 9.928529 3.478648 7.336563 11 12 13 14 15 11 C 0.000000 12 C 2.561573 0.000000 13 C 2.542146 2.549042 0.000000 14 C 1.539191 3.931362 3.090951 0.000000 15 C 1.512391 2.932313 3.901875 2.501668 0.000000 16 C 3.176353 3.130178 1.395665 3.833434 4.515064 17 C 3.587627 3.661094 1.399136 3.650763 4.950653 18 C 3.694923 4.496410 5.963384 4.307391 2.230849 19 C 4.454691 4.435648 2.456129 4.848162 5.850394 20 C 4.761757 4.831841 2.446745 4.699046 6.201330 21 C 4.965791 2.544010 3.743777 6.209337 5.466457 22 C 3.929342 4.628050 6.235458 4.774312 2.449226 23 C 5.082947 5.113946 2.797798 5.184389 6.549856 24 C 4.966420 5.625837 7.113840 5.368223 3.597955 25 C 5.710345 3.501763 4.359742 6.669458 6.190231 26 C 6.195846 6.740617 8.397985 6.653003 4.744316 27 C 5.260379 5.917074 7.161465 5.416261 4.145356 28 C 7.392893 7.879981 9.515035 7.733369 5.995118 29 C 6.625827 7.185925 8.439263 6.694654 5.532192 30 C 7.585363 8.082389 9.540959 7.758599 6.332371 31 C 8.960362 9.406249 10.845107 9.065962 7.742238 32 H 1.091223 2.833004 2.644873 2.146489 2.104230 33 H 2.799329 1.090361 3.484054 4.167300 2.589247 34 H 2.787490 1.087550 2.837085 4.262916 3.157630 35 H 2.178748 4.220590 3.557324 1.089208 2.780736 36 H 2.179342 4.272307 2.725267 1.091363 3.454356 37 H 2.166134 4.720592 4.033427 1.091929 2.712927 38 H 3.240753 2.429167 2.771817 3.814042 3.778670 39 H 3.785124 3.897198 2.135424 3.675749 4.990496 40 H 5.161958 5.118458 3.429881 5.618894 6.485062 41 H 5.641607 5.735342 3.428751 5.402569 7.056338 42 H 5.159400 2.881519 4.047338 6.487766 5.650029 43 H 4.959699 5.505509 7.232974 5.809023 3.506323 44 H 6.560301 4.484978 5.161644 7.392273 7.028269 45 H 6.377770 6.890630 8.647017 6.962088 4.872322 46 H 4.620594 5.352159 6.340736 4.655467 3.748945 47 H 8.326540 8.764595 10.487017 8.707918 6.886572 48 H 7.089508 7.633058 8.701651 7.018212 6.161276 16 17 18 19 20 16 C 0.000000 17 C 2.368569 0.000000 18 C 6.687599 6.884399 0.000000 19 C 1.385125 2.784615 8.044189 0.000000 20 C 2.755795 1.393038 8.215220 2.425396 0.000000 21 C 3.909909 4.437471 6.842307 4.699744 5.153150 22 C 6.692631 7.346081 1.372861 8.039551 8.606610 23 C 2.362242 2.383253 8.695229 1.384638 1.383729 24 C 7.974182 7.883176 1.474020 9.324706 9.248730 25 C 5.037051 4.497708 7.288921 5.742119 5.259971 26 C 9.174410 9.233462 2.513621 10.539258 10.596146 27 C 8.206665 7.700016 2.493126 9.509646 9.068899 28 C 10.381804 10.244700 3.785559 11.740656 11.621352 29 C 9.534313 8.881263 3.773157 10.822478 10.241802 30 C 10.551401 10.094377 4.284589 11.877469 11.468133 31 C 11.901088 11.320119 5.712075 13.214387 12.685870 32 H 2.756865 3.865277 4.311463 3.983879 4.833245 33 H 4.157880 4.518421 3.669670 5.493666 5.777724 34 H 2.911065 4.132584 4.833156 4.188271 5.131001 35 H 4.562715 3.853589 4.156931 5.574471 4.994807 36 H 3.365296 3.039643 5.375525 4.142474 3.870638 37 H 4.551114 4.656016 4.292020 5.509501 5.597001 38 H 4.063338 2.944503 4.993556 5.125663 4.268659 39 H 3.350784 1.081214 6.696817 3.865788 2.141218 40 H 2.152853 3.866293 8.685651 1.081739 3.410117 41 H 3.837992 2.163877 8.984372 3.400421 1.082250 42 H 3.850020 4.921204 7.106641 4.570746 5.519668 43 H 7.605612 8.382051 2.217520 8.940382 9.628180 44 H 5.925623 5.062266 7.994884 6.532961 5.738068 45 H 9.279293 9.605645 2.744755 10.645585 10.942183 46 H 7.469399 6.762575 2.688080 8.727218 8.118507 47 H 11.299862 11.264192 4.656209 12.667173 12.639584 48 H 9.886763 8.979469 4.638352 11.122574 10.308482 21 22 23 24 25 21 C 0.000000 22 C 6.888332 0.000000 23 C 5.242655 8.879811 0.000000 24 C 7.834856 2.540367 9.866298 0.000000 25 C 2.101796 7.698758 5.812411 7.982762 0.000000 26 C 8.843056 3.024313 11.158278 1.405795 9.066628 27 C 8.047295 3.785265 9.861302 1.404793 7.842404 28 C 9.888671 4.408903 12.278663 2.429869 9.900391 29 C 9.181627 4.965808 11.108299 2.430211 8.788211 30 C 10.049323 5.224219 12.263759 2.810661 9.779434 31 C 11.276051 6.627508 13.542750 4.238156 10.857884 32 H 5.018554 4.211278 4.849536 5.697365 6.111886 33 H 3.175599 3.866922 6.154043 4.705296 3.871568 34 H 2.648598 4.654496 5.121541 6.101516 4.152010 35 H 6.484317 4.918175 5.723024 4.969743 6.616306 36 H 6.264645 5.791935 4.326165 6.439101 6.714907 37 H 7.080339 4.620795 5.945432 5.357219 7.676297 38 H 3.728485 5.725256 5.170236 5.696289 3.201375 39 H 4.798567 7.348490 3.363881 7.529246 4.422249 40 H 5.208482 8.530327 2.161018 10.028732 6.484838 41 H 5.932641 9.478655 2.144716 9.923903 5.728742 42 H 1.078938 6.945736 5.341847 8.212245 3.158394 43 H 7.615855 1.078086 9.844935 2.947818 8.498541 44 H 3.144727 8.517840 6.419651 8.548557 1.079280 45 H 8.963699 2.724422 11.382353 2.165648 9.414662 46 H 7.488494 4.060431 8.978774 2.149668 7.175886 47 H 10.715700 5.062247 13.257012 3.409759 10.789224 48 H 9.533841 5.906368 11.278384 3.410265 8.917641 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789957 0.000000 29 C 2.789884 1.387100 2.427409 0.000000 30 C 2.415173 2.415168 1.404689 1.402947 0.000000 31 C 3.720114 3.720993 2.454374 2.453754 1.427495 32 H 6.815063 6.165280 8.087672 7.546831 8.415467 33 H 5.763215 5.053967 6.877044 6.292889 7.113198 34 H 7.109380 6.592788 8.337241 7.900559 8.695066 35 H 6.318162 4.758716 7.264584 5.951891 7.114173 36 H 7.737218 6.421705 8.806323 7.671267 8.784629 37 H 6.531250 5.544388 7.630875 6.802073 7.755899 38 H 7.007589 5.388455 7.875876 6.470811 7.648003 39 H 8.911362 7.167431 9.816605 8.258383 9.532259 40 H 11.182897 10.321955 12.432034 11.661089 12.659074 41 H 11.298730 9.614226 12.253347 10.712668 11.993222 42 H 9.149614 8.584465 10.273569 9.772480 10.564903 43 H 2.913205 4.327014 4.249286 5.325146 5.300093 44 H 9.629843 8.261359 10.352630 9.087771 10.108909 45 H 1.082566 3.403699 2.126933 3.872324 3.387904 46 H 3.394051 1.081408 3.871352 2.141837 3.395699 47 H 2.144271 3.872658 1.082703 3.409025 2.159717 48 H 3.872732 2.146163 3.409224 1.082849 2.157928 31 32 33 34 35 31 C 0.000000 32 H 9.816150 0.000000 33 H 8.432024 3.253781 0.000000 34 H 10.056974 2.632985 1.772252 0.000000 35 H 8.356590 3.059371 4.297185 4.778914 0.000000 36 H 10.068085 2.486536 4.741023 4.553052 1.773456 37 H 9.065814 2.470025 4.858884 4.900046 1.770872 38 H 8.818940 4.055124 2.621915 3.477354 3.515556 39 H 10.690218 4.329000 4.565977 4.595399 3.561754 40 H 14.022021 4.508294 6.167377 4.669156 6.441493 41 H 13.150486 5.808368 6.629729 6.127478 5.549678 42 H 11.836315 4.987976 3.552883 2.549619 6.917849 43 H 6.632488 5.139406 4.708857 5.434930 5.971066 44 H 11.091641 7.044815 4.769577 5.203341 7.220268 45 H 4.579379 6.842251 5.928492 7.099357 6.787069 46 H 4.592888 5.613755 4.609688 6.122714 3.889497 47 H 2.678394 8.958317 7.742573 9.156096 8.286243 48 H 2.677605 8.078127 6.803924 8.440898 6.156235 36 37 38 39 40 36 H 0.000000 37 H 1.768153 0.000000 38 H 4.039791 4.840995 0.000000 39 H 3.208307 4.735633 2.458725 0.000000 40 H 4.937472 6.150246 6.101901 4.947464 0.000000 41 H 4.539041 6.300420 4.811038 2.486336 4.298410 42 H 6.527215 7.259194 4.555230 5.456716 4.868321 43 H 6.819307 5.574938 6.721505 8.407474 9.361947 44 H 7.412048 8.430079 3.728951 4.825991 7.310826 45 H 8.044987 6.757328 7.506993 9.395413 11.200137 46 H 5.595289 4.922385 4.517236 6.171492 9.593047 47 H 9.789921 8.549558 8.890440 10.864186 13.319425 48 H 7.917039 7.203471 6.578877 8.250874 12.019192 41 42 43 44 45 41 H 0.000000 42 H 6.388153 0.000000 43 H 10.520028 7.598213 0.000000 44 H 6.027466 4.172241 9.319170 0.000000 45 H 11.716263 9.147236 2.245932 10.058662 0.000000 46 H 8.614358 8.090328 4.808038 7.570625 4.299087 47 H 13.294634 11.051440 4.690802 11.247313 2.446038 48 H 10.676721 10.212766 6.345968 9.103306 4.955152 46 47 48 46 H 0.000000 47 H 4.954054 0.000000 48 H 2.469713 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683132 0.0616587 0.0587470 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 3072.3957424753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000407 -0.000162 0.000231 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3551 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1645 998. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82407576 A.U. after 12 cycles NFock= 12 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 -0.000062333 -0.000006736 -0.000015192 2 9 0.000001394 -0.000006317 -0.000003209 3 9 -0.000010912 0.000035150 0.000008037 4 8 0.000252358 0.000046928 0.000156260 5 7 0.000750370 0.000514269 0.000487123 6 7 0.000014015 -0.000014952 0.000013810 7 7 0.000060379 0.000046164 0.000046658 8 7 -0.000041175 -0.000022812 -0.000025753 9 7 0.037809969 0.011866034 -0.016744374 10 6 -0.000294624 -0.000108296 0.000141739 11 6 -0.000003494 0.000131761 -0.000134128 12 6 -0.000291269 -0.000221101 -0.000219710 13 6 0.000013719 -0.000018391 -0.000019929 14 6 0.000018248 -0.000029454 0.000028938 15 6 -0.000038433 -0.000096051 0.000062875 16 6 0.000004128 -0.000013588 0.000000943 17 6 -0.000007767 0.000046510 0.000016911 18 6 -0.000043334 0.000018286 0.000078232 19 6 -0.000012998 0.000053182 0.000013285 20 6 0.000020838 -0.000093082 -0.000023511 21 6 -0.000517287 -0.000360801 -0.000336224 22 6 -0.000002892 0.000135947 -0.000019899 23 6 0.000003495 -0.000005447 -0.000002029 24 6 0.000180051 -0.000109016 -0.000112885 25 6 -0.000045634 -0.000027106 -0.000022186 26 6 -0.000246762 -0.000036275 0.000009321 27 6 -0.000184602 0.000050707 0.000199930 28 6 0.000071948 0.000136496 -0.000580291 29 6 0.000518548 0.000006003 0.000319098 30 6 -0.001136578 -0.000352296 0.000490731 31 6 -0.036877631 -0.011563320 0.016332610 32 1 0.000055082 -0.000070828 0.000004670 33 1 0.000029943 -0.000040391 -0.000167922 34 1 0.000124160 0.000096887 0.000099558 35 1 0.000010219 -0.000007037 0.000001609 36 1 0.000003661 0.000039275 -0.000037343 37 1 -0.000034691 -0.000010639 0.000008806 38 1 -0.000190613 -0.000045940 -0.000131776 39 1 -0.000012979 0.000042788 0.000007120 40 1 0.000005804 -0.000026770 -0.000006911 41 1 -0.000003505 0.000014133 0.000003303 42 1 0.000102877 0.000064781 0.000071823 43 1 0.000012707 -0.000062906 -0.000020926 44 1 0.000008753 0.000006493 0.000009691 45 1 -0.000030216 0.000024466 0.000020533 46 1 -0.000008325 -0.000050098 -0.000000072 47 1 0.000019764 0.000015502 0.000014389 48 1 0.000005623 0.000007892 -0.000023732 ------------------------------------------------------------------- Cartesian Forces: Max 0.037809969 RMS 0.005011119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020089 RMS 0.002669570 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 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)= 0.00315950 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33063 -0.00004 0.00000 -0.00004 -0.00004 3.33058 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R4 2.56432 0.00000 0.00000 0.00000 0.00000 2.56432 R5 2.68106 0.00001 0.00000 0.00001 0.00001 2.68107 R6 1.84205 -0.00000 0.00000 -0.00000 -0.00000 1.84205 R7 2.57203 0.00000 0.00000 0.00000 0.00000 2.57203 R8 2.75969 0.00000 0.00000 0.00000 0.00000 2.75969 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50149 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50624 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56647 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97169 -0.00001 0.00000 -0.00001 -0.00001 2.97168 R17 2.93560 0.00000 0.00000 0.00000 0.00000 2.93560 R18 2.91833 -0.00000 0.00000 -0.00001 -0.00001 2.91832 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85801 0.00001 0.00000 0.00001 0.00001 2.85802 R21 2.06211 0.00000 0.00000 0.00000 0.00000 2.06212 R22 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R23 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R28 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78549 0.00013 0.00000 0.00015 0.00015 2.78564 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88736 0.00000 0.00000 0.00000 0.00000 1.88736 A3 2.10654 0.00001 0.00000 0.00002 0.00002 2.10656 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90551 A5 2.27026 -0.00000 0.00000 -0.00000 -0.00000 2.27025 A6 1.96555 0.00004 0.00000 0.00004 0.00004 1.96559 A7 1.79841 0.00000 0.00000 0.00000 0.00000 1.79841 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87229 -0.00002 0.00000 -0.00002 -0.00002 1.87227 A10 1.90461 -0.00002 0.00000 -0.00002 -0.00002 1.90458 A11 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A12 1.92084 0.00001 0.00000 0.00001 0.00001 1.92085 A13 1.90751 0.00001 0.00000 0.00002 0.00002 1.90752 A14 1.93286 0.00001 0.00000 0.00001 0.00001 1.93287 A15 1.94972 0.00001 0.00000 0.00001 0.00001 1.94972 A16 1.98296 0.00001 0.00000 0.00001 0.00001 1.98297 A17 1.85277 0.00001 0.00000 0.00001 0.00001 1.85278 A18 1.92205 0.00001 0.00000 0.00001 0.00001 1.92206 A19 1.88793 -0.00001 0.00000 -0.00002 -0.00002 1.88791 A20 1.86264 -0.00002 0.00000 -0.00003 -0.00003 1.86261 A21 1.96176 -0.00000 0.00000 -0.00000 -0.00000 1.96176 A22 1.88720 0.00001 0.00000 0.00001 0.00001 1.88721 A23 1.87058 -0.00001 0.00000 -0.00001 -0.00001 1.87057 A24 1.89938 -0.00001 0.00000 -0.00001 -0.00001 1.89937 A25 1.94223 0.00001 0.00000 0.00001 0.00001 1.94224 A26 1.90111 -0.00000 0.00000 -0.00001 -0.00001 1.90111 A27 2.15192 -0.00001 0.00000 -0.00001 -0.00001 2.15192 A28 2.10873 0.00001 0.00000 0.00001 0.00001 2.10874 A29 2.02248 -0.00000 0.00000 -0.00000 -0.00000 2.02248 A30 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A31 1.93265 -0.00000 0.00000 -0.00000 -0.00000 1.93265 A32 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A33 1.89960 -0.00001 0.00000 -0.00002 -0.00002 1.89958 A34 1.89481 0.00001 0.00000 0.00001 0.00001 1.89482 A35 1.88781 0.00000 0.00000 0.00001 0.00001 1.88782 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20512 A39 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A40 2.03231 0.00000 0.00000 0.00000 0.00000 2.03231 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13620 0.00000 0.00000 0.00000 0.00000 2.13620 A43 2.06437 0.00000 0.00000 0.00000 0.00000 2.06438 A44 2.08258 -0.00000 0.00000 -0.00001 -0.00001 2.08257 A45 1.99616 -0.00004 0.00000 -0.00005 -0.00005 1.99610 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20434 0.00002 0.00000 0.00002 0.00002 2.20436 A48 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A49 2.11287 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92698 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10146 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25474 -0.00002 0.00000 -0.00002 -0.00002 2.25472 A60 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13547 -0.00000 0.00000 -0.00000 -0.00000 2.13547 A63 2.12167 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99611 0.00000 0.00000 0.00000 0.00000 1.99611 A67 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 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-0.00000 0.00401 D103 0.00171 -0.00002 0.00000 -0.00002 -0.00002 0.00169 D104 -3.13653 -0.00003 0.00000 -0.00004 -0.00004 -3.13657 D105 3.14124 -0.00001 0.00000 -0.00001 -0.00001 3.14123 D106 0.00106 -0.00004 0.00000 -0.00005 -0.00005 0.00101 D107 -0.00139 0.00002 0.00000 0.00003 0.00003 -0.00136 D108 -3.14157 -0.00001 0.00000 -0.00001 -0.00001 -3.14158 D109 -0.00098 0.00001 0.00000 0.00001 0.00001 -0.00098 D110 -3.14065 -0.00001 0.00000 -0.00001 -0.00001 -3.14065 D111 3.13732 0.00002 0.00000 0.00002 0.00002 3.13734 D112 -0.00234 0.00001 0.00000 0.00001 0.00001 -0.00233 D113 0.00035 -0.00001 0.00000 -0.00002 -0.00002 0.00033 D114 -3.14065 -0.00002 0.00000 -0.00002 -0.00002 -3.14067 D115 3.14052 0.00002 0.00000 0.00002 0.00002 3.14054 D116 -0.00048 0.00002 0.00000 0.00002 0.00002 -0.00046 D117 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13957 0.00002 0.00000 0.00002 0.00002 3.13959 D120 -0.00228 0.00001 0.00000 0.00001 0.00001 -0.00226 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D123 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D124 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044870 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.050150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748349 -1.721063 2.548245 2 9 0 -3.588696 -1.146282 1.744365 3 9 0 -7.060599 -1.213133 -1.410950 4 8 0 -0.923402 0.299144 -1.307958 5 7 0 -2.147426 2.078128 0.709260 6 7 0 1.556942 -1.009834 0.216555 7 7 0 -1.848406 2.794561 -0.408681 8 7 0 -3.399036 3.875595 0.819004 9 7 0 8.717755 0.920658 -1.619669 10 6 0 -1.592459 -0.203791 -0.162398 11 6 0 -0.892192 -1.555629 0.231380 12 6 0 -1.459319 0.822411 0.996222 13 6 0 -3.078159 -0.474042 -0.485742 14 6 0 -0.815731 -2.525741 -0.961158 15 6 0 0.479361 -1.372153 0.841727 16 6 0 -3.997705 -0.929064 0.460446 17 6 0 -3.576906 -0.281658 -1.778731 18 6 0 2.664280 -0.969660 1.044452 19 6 0 -5.331192 -1.184499 0.186325 20 6 0 -4.908741 -0.522613 -2.108449 21 6 0 -3.069990 2.743868 1.427164 22 6 0 2.411538 -1.325294 2.346125 23 6 0 -5.759119 -0.970651 -1.113048 24 6 0 3.968383 -0.567619 0.487094 25 6 0 -2.628572 3.858352 -0.299282 26 6 0 5.133007 -0.556109 1.274178 27 6 0 4.067934 -0.185152 -0.860863 28 6 0 6.353138 -0.175458 0.739182 29 6 0 5.284178 0.197479 -1.407474 30 6 0 6.438055 0.205444 -0.609949 31 6 0 7.693174 0.599055 -1.166146 32 1 0 -1.519604 -2.009980 0.999943 33 1 0 -0.402759 1.042358 1.151749 34 1 0 -1.877856 0.430768 1.920455 35 1 0 -0.188704 -2.117423 -1.752669 36 1 0 -1.810702 -2.720714 -1.365008 37 1 0 -0.388619 -3.476164 -0.634696 38 1 0 -1.099950 1.255984 -1.366809 39 1 0 -2.894804 0.058619 -2.545525 40 1 0 -6.002617 -1.534656 0.958813 41 1 0 -5.276954 -0.369630 -3.114571 42 1 0 -3.465784 2.376195 2.361118 43 1 0 3.090041 -1.376269 3.182366 44 1 0 -2.637123 4.638102 -1.045446 45 1 0 5.093975 -0.849255 2.315577 46 1 0 3.178661 -0.190067 -1.476186 47 1 0 7.241162 -0.172833 1.358606 48 1 0 5.344798 0.490533 -2.448165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448208 0.000000 3 F 8.769999 4.691971 0.000000 4 O 4.663292 4.302292 6.321612 0.000000 5 N 5.118714 3.680424 6.282273 2.955026 0.000000 6 N 2.568356 5.369395 8.772235 3.192126 4.847742 7 N 5.989776 4.816063 6.650798 2.809170 1.361059 8 N 7.177302 5.109943 6.653938 4.841873 2.193048 9 N 9.373454 12.924307 15.923351 9.666197 11.172100 10 C 3.889612 2.917018 5.698966 1.418763 2.504981 11 C 2.843697 3.118945 6.392480 2.410543 3.874038 12 C 3.708346 2.994949 6.427461 2.422861 1.460364 13 C 5.040070 2.384520 4.154768 2.432454 2.967805 14 C 3.925527 4.112431 6.397158 2.848129 5.075363 15 C 1.762469 4.173111 7.870885 3.063025 4.338432 16 C 5.245112 1.364889 3.600574 3.753277 3.539583 17 C 6.285097 3.627661 3.624780 2.756817 3.715118 18 C 2.548882 6.294504 10.033024 4.473831 5.705601 19 C 6.544263 2.337786 2.354349 4.884944 4.588524 20 C 7.424537 4.120153 2.365125 4.147167 4.725272 21 C 5.980982 3.937377 6.295848 4.250342 1.345259 22 C 1.721536 6.032990 10.190661 5.207009 5.920030 23 C 7.504354 3.592547 1.356979 5.003452 5.065588 24 C 3.993420 7.682775 11.209715 5.282334 6.667267 25 C 7.116310 5.490418 6.826319 4.073449 2.101869 26 C 4.712281 8.754283 12.503025 6.639200 7.762927 27 C 5.000069 8.144628 11.189441 5.034667 6.798413 28 C 6.088947 10.039570 13.624544 7.573908 8.794267 29 C 6.316825 9.511450 12.425111 6.209211 7.952744 30 C 6.786632 10.387766 13.596604 7.395069 8.885817 31 C 8.210375 11.781250 14.866667 8.622960 10.126313 32 H 2.761217 2.362473 6.095080 3.318722 4.146237 33 H 3.303293 3.910439 7.482079 2.621754 2.076651 34 H 3.452745 2.333466 6.376636 3.369118 2.062391 35 H 4.419619 4.973158 6.939557 2.564634 5.244075 36 H 4.781380 3.912582 5.462265 3.148031 5.238784 37 H 3.808437 4.618308 7.087962 3.871980 5.979112 38 H 5.254205 4.652327 6.451963 0.974770 2.466412 39 H 6.510478 4.509593 4.500940 2.340053 3.902642 40 H 6.938053 2.568062 2.615049 5.856577 5.289327 41 H 8.378432 5.202178 2.606762 4.760727 5.514267 42 H 5.880600 3.578175 6.327279 4.923409 2.134373 43 H 2.450411 6.835661 11.142740 6.251219 6.743898 44 H 8.050778 6.492121 7.344228 4.672505 3.142016 45 H 4.438316 8.706508 12.718218 7.117419 7.974190 46 H 4.944332 7.555357 10.290451 4.134556 6.187737 47 H 6.780036 10.880360 14.604555 8.601944 9.676469 48 H 7.140212 10.003189 12.564719 6.373934 8.283913 6 7 8 9 10 6 N 0.000000 7 N 5.144000 0.000000 8 N 6.985133 2.253951 0.000000 9 N 7.640404 10.799157 12.708084 0.000000 10 C 3.272925 3.019318 4.568180 10.473230 0.000000 11 C 2.509257 4.499798 6.010638 10.095022 1.572546 12 C 3.614253 2.452451 3.621580 10.508348 1.553453 13 C 4.718522 3.493136 4.552436 11.932082 1.544309 14 C 3.051976 5.447684 7.128783 10.158675 2.575417 15 C 1.297419 4.933916 6.525438 8.898685 2.581816 16 C 5.560585 4.386372 4.855072 13.016578 2.588275 17 C 5.555880 3.785218 4.905367 12.354334 2.560591 18 C 1.383195 6.053536 7.764736 6.878619 4.490309 19 C 6.890414 5.321348 5.453262 14.320133 3.880917 20 C 6.888257 4.822707 5.494855 13.711431 3.858301 21 C 6.079832 2.205712 1.326249 12.310899 3.660396 22 C 2.316230 6.535234 7.946327 7.780758 4.856176 23 C 7.436002 5.474179 5.726162 14.608683 4.341989 24 C 2.466536 6.778031 8.609947 5.404623 5.610453 25 C 6.440795 1.323735 1.358115 11.794600 4.194433 26 C 3.756684 7.924591 9.625120 4.837935 6.886201 27 C 2.854122 6.639747 8.664136 4.839364 5.703354 28 C 4.896205 8.797951 10.560412 3.515261 7.996635 29 C 4.241152 7.656121 9.689373 3.515319 6.999955 30 C 5.097576 8.683863 10.596238 2.593858 8.053380 31 C 6.492591 9.820171 11.735146 1.165709 9.374169 32 H 3.328532 5.017564 6.181019 10.966063 2.149107 33 H 2.987726 2.755913 4.137104 9.533066 2.166854 34 H 4.095906 3.318623 3.923521 11.182104 2.195995 35 H 2.855149 5.356165 7.268838 9.411305 2.856830 36 H 4.095055 5.597700 7.127694 11.143288 2.798000 37 H 3.254631 6.442365 8.076152 10.160132 3.518625 38 H 3.834064 1.960973 4.114115 9.826684 1.955535 39 H 5.346842 3.625801 5.113083 11.681261 2.728416 40 H 7.614021 6.153830 6.005748 15.144851 4.741077 41 H 7.629442 5.393411 6.084532 14.133346 4.724228 42 H 6.425894 3.234614 2.151923 12.899763 4.066179 43 H 3.358676 7.394572 8.676155 7.746392 5.872645 44 H 7.147168 2.103850 2.153625 11.961705 5.031404 45 H 4.116100 8.300339 9.833370 5.634761 7.159985 46 H 2.483418 5.942978 8.066202 5.651182 4.948719 47 H 5.857919 9.723630 11.397138 3.499453 8.963664 48 H 4.868233 7.823697 9.929132 3.499751 7.337054 11 12 13 14 15 11 C 0.000000 12 C 2.561580 0.000000 13 C 2.542153 2.549049 0.000000 14 C 1.539191 3.931368 3.090965 0.000000 15 C 1.512397 2.932312 3.901887 2.501684 0.000000 16 C 3.176361 3.130196 1.395666 3.833444 4.515066 17 C 3.587650 3.661080 1.399136 3.650810 4.950685 18 C 3.694989 4.496433 5.963450 4.307475 2.230913 19 C 4.454715 4.435653 2.456131 4.848198 5.850409 20 C 4.761784 4.831830 2.446746 4.699098 6.201362 21 C 4.965720 2.544007 3.743558 6.209230 5.466466 22 C 3.929356 4.628002 6.235453 4.774354 2.449228 23 C 5.082978 5.113940 2.797800 5.184444 6.549884 24 C 4.966563 5.625952 7.113995 5.368373 3.598100 25 C 5.710324 3.501774 4.359648 6.669415 6.190260 26 C 6.195926 6.740648 8.398053 6.653094 4.744403 27 C 5.260613 5.917302 7.161760 5.416512 4.145557 28 C 7.393075 7.880120 9.515196 7.733543 5.995320 29 C 6.626220 7.186309 8.439740 6.695075 5.532533 30 C 7.585627 8.082632 9.541250 7.758874 6.332631 31 C 8.961264 9.407116 10.846017 9.066854 7.743146 32 H 1.091224 2.833035 2.644893 2.146477 2.104214 33 H 2.799315 1.090360 3.484051 4.167283 2.589230 34 H 2.787523 1.087550 2.837110 4.262950 3.157633 35 H 2.178751 4.220602 3.557351 1.089209 2.780760 36 H 2.179343 4.272308 2.725269 1.091365 3.454372 37 H 2.166132 4.720597 4.033429 1.091928 2.712947 38 H 3.240763 2.429207 2.771747 3.814024 3.778751 39 H 3.785162 3.897174 2.135428 3.675823 4.990548 40 H 5.161980 5.118469 3.429883 5.618925 6.485071 41 H 5.641641 5.735322 3.428752 5.402639 7.056380 42 H 5.159302 2.881508 4.047063 6.487624 5.650029 43 H 4.959705 5.505460 7.232960 5.809056 3.506317 44 H 6.560288 4.484989 5.161570 7.392240 7.028304 45 H 6.377855 6.890633 8.647077 6.962199 4.872404 46 H 4.620865 5.352455 6.341090 4.655727 3.749170 47 H 8.326717 8.764713 10.487170 8.708100 6.886762 48 H 7.089908 7.633475 8.702167 7.018634 6.161613 16 17 18 19 20 16 C 0.000000 17 C 2.368570 0.000000 18 C 6.687658 6.884484 0.000000 19 C 1.385126 2.784616 8.044260 0.000000 20 C 2.755796 1.393039 8.215308 2.425395 0.000000 21 C 3.909684 4.437177 6.842413 4.699444 5.152811 22 C 6.692622 7.346093 1.372846 8.039554 8.606626 23 C 2.362243 2.383254 8.695313 1.384638 1.383729 24 C 7.974329 7.883345 1.474100 9.324865 9.248903 25 C 5.036970 4.497532 7.289005 5.741978 5.259763 26 C 9.174484 9.233535 2.513644 10.539343 10.596225 27 C 8.206936 7.700349 2.493175 9.509934 9.069236 28 C 10.381984 10.244850 3.785713 11.740843 11.621508 29 C 9.534757 8.881792 3.773330 10.822945 10.242339 30 C 10.551680 10.094690 4.284774 11.877759 11.468450 31 C 11.902000 11.321025 5.712913 13.215307 12.686778 32 H 2.756886 3.865310 4.311512 3.983917 4.833282 33 H 4.157890 4.518401 3.669667 5.493668 5.777707 34 H 2.911105 4.132590 4.833175 4.188295 5.131010 35 H 4.562736 3.853650 4.157015 5.574515 4.994872 36 H 3.365305 3.039677 5.375608 4.142516 3.870685 37 H 4.551105 4.656056 4.292121 5.509521 5.597045 38 H 4.063285 2.944374 4.993706 5.125582 4.268528 39 H 3.350787 1.081214 6.696918 3.865789 2.141217 40 H 2.152854 3.866294 8.685716 1.081740 3.410116 41 H 3.837992 2.163878 8.984471 3.400421 1.082250 42 H 3.849706 4.920862 7.106760 4.570340 5.519261 43 H 7.605589 8.382055 2.217494 8.940369 9.628186 44 H 5.925558 5.062108 7.994970 6.532836 5.737875 45 H 9.279360 9.605712 2.744753 10.645666 10.942259 46 H 7.469732 6.762959 2.688117 8.727568 8.118893 47 H 11.300032 11.264338 4.656336 12.667351 12.639737 48 H 9.887247 8.980046 4.638504 11.123085 10.309070 21 22 23 24 25 21 C 0.000000 22 C 6.888375 0.000000 23 C 5.242303 8.879825 0.000000 24 C 7.835074 2.540441 9.866468 0.000000 25 C 2.101795 7.698770 5.812212 7.982945 0.000000 26 C 8.843213 3.024419 11.158365 1.405696 9.066716 27 C 8.047620 3.785280 9.861622 1.404698 7.842734 28 C 9.888940 4.409150 12.278839 2.429896 9.900563 29 C 9.182124 4.965925 11.108809 2.430242 8.788725 30 C 10.049694 5.224402 12.264068 2.810766 9.779773 31 C 11.277020 6.628337 13.543670 4.238914 10.858770 32 H 5.018494 4.211280 4.849580 5.697493 6.111883 33 H 3.175707 3.866856 6.154032 4.705388 3.871635 34 H 2.648575 4.654444 5.121554 6.101624 4.152004 35 H 6.484234 4.918215 5.723087 4.969890 6.616280 36 H 6.264479 5.791979 4.326223 6.439249 6.714819 37 H 7.080241 4.620868 5.945476 5.357380 7.676263 38 H 3.728424 5.725332 5.170122 5.696533 3.201346 39 H 4.798282 7.348518 3.363880 7.529428 4.422042 40 H 5.208207 8.530327 2.161018 10.028885 6.484714 41 H 5.932277 9.478681 2.144715 9.924084 5.728491 42 H 1.078938 6.945801 5.341404 8.212481 3.158392 43 H 7.615920 1.078083 9.844935 2.947863 8.498567 44 H 3.144726 8.517853 6.419466 8.548738 1.079280 45 H 8.963824 2.724521 11.382436 2.165554 9.414710 46 H 7.488863 4.060454 8.979148 2.149575 7.176263 47 H 10.715955 5.062472 13.257183 3.409761 10.789378 48 H 9.534378 5.906477 11.278944 3.410271 8.918213 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789695 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415160 1.404440 1.402690 0.000000 31 C 3.720759 3.721632 2.454759 2.454131 1.428149 32 H 6.815143 6.165483 8.087864 7.547184 8.415711 33 H 5.763227 5.054155 6.877168 6.293226 7.113419 34 H 7.109416 6.592989 8.337397 7.900903 8.695291 35 H 6.318237 4.758987 7.264727 5.952342 7.114454 36 H 7.737307 6.421962 8.806489 7.671701 8.784902 37 H 6.531377 5.544617 7.631088 6.802461 7.756181 38 H 7.007728 5.388866 7.876087 6.471413 7.648398 39 H 8.911440 7.167791 9.816748 8.258947 9.532590 40 H 11.182984 10.322227 12.432230 11.661533 12.659356 41 H 11.298813 9.614581 12.253496 10.713231 11.993551 42 H 9.149811 8.584787 10.273892 9.772969 10.565293 43 H 2.913341 4.326977 4.249577 5.325181 5.300252 44 H 9.629922 8.261697 10.352780 9.088301 10.109252 45 H 1.082575 3.403463 2.127091 3.872071 3.387867 46 H 3.393812 1.081412 3.871095 2.141989 3.395651 47 H 2.144375 3.872411 1.082718 3.408535 2.159464 48 H 3.872487 2.146267 3.408736 1.082864 2.157667 31 32 33 34 35 31 C 0.000000 32 H 9.817041 0.000000 33 H 8.432869 3.253791 0.000000 34 H 10.057835 2.633047 1.772248 0.000000 35 H 8.357468 3.059365 4.297171 4.778949 0.000000 36 H 10.068966 2.486539 4.741000 4.553089 1.773448 37 H 9.066710 2.469994 4.858871 4.900076 1.770878 38 H 8.819912 4.055139 2.621993 3.477388 3.515556 39 H 10.691119 4.329044 4.565947 4.595395 3.561847 40 H 14.022941 4.508329 6.167385 4.669186 6.441532 41 H 13.151385 5.808412 6.629704 6.127478 5.549760 42 H 11.837321 4.987879 3.553001 2.549585 6.917738 43 H 6.633272 5.139395 4.708801 5.434869 5.971101 44 H 11.092498 7.044818 4.769636 5.203337 7.220252 45 H 4.579938 6.842339 5.928471 7.099367 6.787162 46 H 4.593437 5.614000 4.609934 6.122988 3.889768 47 H 2.678526 8.958503 7.742674 9.156227 8.286397 48 H 2.677726 8.078492 6.804286 8.441277 6.156687 36 37 38 39 40 36 H 0.000000 37 H 1.768157 0.000000 38 H 4.039716 4.840993 0.000000 39 H 3.208363 4.735707 2.458568 0.000000 40 H 4.937512 6.150260 6.101831 4.947465 0.000000 41 H 4.539104 6.300488 4.810889 2.486332 4.298409 42 H 6.527005 7.259060 4.555160 5.456402 4.867929 43 H 6.819342 5.574998 6.721590 8.407497 9.361928 44 H 7.411968 8.430054 3.728927 4.825795 7.310715 45 H 8.045100 6.757485 7.507110 9.395485 11.200220 46 H 5.595559 4.922604 4.517692 6.171897 9.593384 47 H 9.790098 8.549785 8.890644 10.864328 13.319612 48 H 7.917482 7.203849 6.579515 8.251489 12.019681 41 42 43 44 45 41 H 0.000000 42 H 6.387727 0.000000 43 H 10.520044 7.598307 0.000000 44 H 6.027219 4.172240 9.319198 0.000000 45 H 11.716343 9.147408 2.246068 10.058700 0.000000 46 H 8.614753 8.090690 4.808018 7.571004 4.298886 47 H 13.294783 11.051754 4.691073 11.247447 2.446171 48 H 10.677340 10.213290 6.346004 9.103901 4.954915 46 47 48 46 H 0.000000 47 H 4.953812 0.000000 48 H 2.469840 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2682066 0.0616089 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 3071.5062152858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000437 0.000155 -0.000201 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2276 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 590. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82462533 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000025333 0.000008399 0.000006079 2 9 0.000003420 -0.000006456 -0.000003769 3 9 -0.000006150 0.000034760 0.000008797 4 8 0.000251153 0.000038183 0.000159949 5 7 0.000747879 0.000508356 0.000484959 6 7 -0.000002113 -0.000009806 -0.000010299 7 7 0.000062335 0.000045034 0.000043427 8 7 -0.000039292 -0.000026904 -0.000023208 9 7 -0.016958397 -0.005326766 0.007505234 10 6 -0.000290174 -0.000096010 0.000134367 11 6 -0.000009407 0.000126459 -0.000130811 12 6 -0.000294606 -0.000217002 -0.000217100 13 6 0.000012157 -0.000022108 -0.000017623 14 6 0.000025110 -0.000031408 0.000025780 15 6 0.000020968 -0.000069543 0.000002668 16 6 0.000001679 -0.000013825 0.000001559 17 6 -0.000007064 0.000046287 0.000015248 18 6 0.000008829 0.000050398 -0.000021249 19 6 -0.000011474 0.000052136 0.000013187 20 6 0.000021789 -0.000089568 -0.000022891 21 6 -0.000517588 -0.000355312 -0.000332323 22 6 -0.000034466 0.000107707 0.000046979 23 6 0.000000011 -0.000005580 -0.000002126 24 6 -0.000036990 -0.000172923 -0.000009429 25 6 -0.000044199 -0.000028750 -0.000022769 26 6 0.000106686 0.000036915 -0.000000000 27 6 0.000048708 0.000155770 -0.000042725 28 6 -0.000023619 -0.000104876 0.000247193 29 6 -0.000230066 -0.000013087 -0.000147328 30 6 0.000509628 0.000159530 -0.000220845 31 6 0.016538303 0.005204968 -0.007318751 32 1 0.000054544 -0.000069367 0.000004499 33 1 0.000030705 -0.000036039 -0.000167984 34 1 0.000122736 0.000096316 0.000099702 35 1 0.000010838 -0.000006885 0.000002287 36 1 0.000005537 0.000041128 -0.000032510 37 1 -0.000035114 -0.000010975 0.000007628 38 1 -0.000187796 -0.000041561 -0.000129334 39 1 -0.000013067 0.000041086 0.000006496 40 1 0.000006002 -0.000026198 -0.000006731 41 1 -0.000002968 0.000013842 0.000003423 42 1 0.000101819 0.000064488 0.000071540 43 1 0.000013710 -0.000063731 -0.000012976 44 1 0.000008734 0.000006139 0.000009534 45 1 0.000005061 0.000035462 0.000002380 46 1 0.000015939 -0.000039563 -0.000017832 47 1 -0.000012475 0.000013320 -0.000002133 48 1 -0.000002588 -0.000002440 0.000009830 ------------------------------------------------------------------- Cartesian Forces: Max 0.016958397 RMS 0.002250321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295314 RMS 0.001197932 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00315550 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33058 0.00002 0.00000 0.00004 0.00004 3.33062 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R4 2.56432 -0.00000 0.00000 -0.00001 -0.00001 2.56431 R5 2.68107 0.00000 0.00000 0.00001 0.00001 2.68109 R6 1.84205 0.00000 0.00000 0.00000 0.00000 1.84205 R7 2.57203 0.00000 0.00000 0.00000 0.00000 2.57203 R8 2.75969 -0.00001 0.00000 -0.00002 -0.00002 2.75967 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45171 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50624 R14 2.56647 -0.00000 0.00000 -0.00000 -0.00000 2.56646 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97168 -0.00001 0.00000 -0.00003 -0.00003 2.97165 R17 2.93560 0.00000 0.00000 0.00001 0.00001 2.93561 R18 2.91832 -0.00001 0.00000 -0.00002 -0.00002 2.91830 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85802 -0.00000 0.00000 -0.00001 -0.00001 2.85801 R21 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R22 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R23 2.05517 0.00000 0.00000 0.00000 0.00000 2.05518 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R28 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78564 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88736 0.00000 0.00000 0.00001 0.00001 1.88737 A3 2.10656 0.00001 0.00000 0.00002 0.00002 2.10658 A4 1.90551 0.00000 0.00000 0.00000 0.00000 1.90552 A5 2.27025 -0.00000 0.00000 -0.00000 -0.00000 2.27025 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79841 -0.00000 0.00000 -0.00001 -0.00001 1.79840 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87227 -0.00002 0.00000 -0.00005 -0.00005 1.87222 A10 1.90458 -0.00002 0.00000 -0.00006 -0.00006 1.90453 A11 1.92480 0.00001 0.00000 0.00002 0.00002 1.92482 A12 1.92085 0.00002 0.00000 0.00004 0.00004 1.92089 A13 1.90752 0.00001 0.00000 0.00003 0.00003 1.90755 A14 1.93287 0.00001 0.00000 0.00002 0.00002 1.93289 A15 1.94972 0.00001 0.00000 0.00003 0.00003 1.94976 A16 1.98297 0.00001 0.00000 0.00002 0.00002 1.98299 A17 1.85278 0.00001 0.00000 0.00002 0.00002 1.85280 A18 1.92206 0.00001 0.00000 0.00002 0.00002 1.92208 A19 1.88791 -0.00001 0.00000 -0.00004 -0.00004 1.88787 A20 1.86261 -0.00002 0.00000 -0.00005 -0.00005 1.86256 A21 1.96176 -0.00001 0.00000 -0.00001 -0.00001 1.96175 A22 1.88721 0.00001 0.00000 0.00002 0.00002 1.88723 A23 1.87057 -0.00001 0.00000 -0.00001 -0.00001 1.87056 A24 1.89937 -0.00001 0.00000 -0.00002 -0.00002 1.89935 A25 1.94224 0.00001 0.00000 0.00003 0.00003 1.94227 A26 1.90111 -0.00000 0.00000 -0.00001 -0.00001 1.90110 A27 2.15192 -0.00001 0.00000 -0.00002 -0.00002 2.15189 A28 2.10874 0.00001 0.00000 0.00002 0.00002 2.10876 A29 2.02248 0.00000 0.00000 0.00001 0.00001 2.02249 A30 1.93408 0.00000 0.00000 0.00001 0.00001 1.93409 A31 1.93265 -0.00001 0.00000 -0.00002 -0.00002 1.93264 A32 1.91387 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89958 -0.00001 0.00000 -0.00003 -0.00003 1.89955 A34 1.89482 0.00001 0.00000 0.00002 0.00002 1.89483 A35 1.88782 0.00001 0.00000 0.00001 0.00001 1.88783 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A38 2.20512 -0.00001 0.00000 -0.00001 -0.00001 2.20510 A39 2.08539 -0.00000 0.00000 -0.00001 -0.00001 2.08538 A40 2.03231 0.00000 0.00000 0.00001 0.00001 2.03232 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13620 -0.00000 0.00000 -0.00000 -0.00000 2.13619 A43 2.06438 0.00001 0.00000 0.00001 0.00001 2.06439 A44 2.08257 -0.00000 0.00000 -0.00001 -0.00001 2.08256 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20436 -0.00001 0.00000 -0.00002 -0.00002 2.20434 A48 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06382 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25472 0.00001 0.00000 0.00002 0.00002 2.25474 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13547 0.00000 0.00000 0.00000 0.00000 2.13547 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99611 0.00000 0.00000 0.00001 0.00001 1.99611 A67 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09666 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09792 A84 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14116 0.00001 0.00000 0.00003 0.00003 3.14119 D1 0.00915 0.00001 0.00000 0.00004 0.00004 0.00919 D2 3.11121 0.00004 0.00000 0.00009 0.00009 3.11131 D3 -0.00464 -0.00002 0.00000 -0.00005 -0.00005 -0.00469 D4 3.13576 0.00004 0.00000 0.00009 0.00009 3.13586 D5 -2.77506 -0.00013 0.00000 -0.00034 -0.00034 -2.77540 D6 -0.69452 -0.00014 0.00000 -0.00035 -0.00035 -0.69487 D7 1.43234 -0.00014 0.00000 -0.00036 -0.00036 1.43199 D8 -3.10991 -0.00015 0.00000 -0.00039 -0.00039 -3.11030 D9 -0.00853 0.00003 0.00000 0.00007 0.00007 -0.00846 D10 -0.98337 -0.00006 0.00000 -0.00016 -0.00016 -0.98353 D11 1.11358 -0.00006 0.00000 -0.00017 -0.00017 1.11341 D12 -3.12260 -0.00007 0.00000 -0.00018 -0.00018 -3.12278 D13 2.20785 -0.00028 0.00000 -0.00072 -0.00072 2.20713 D14 -1.97838 -0.00028 0.00000 -0.00073 -0.00073 -1.97911 D15 0.06862 -0.00029 0.00000 -0.00074 -0.00074 0.06788 D16 0.00599 -0.00003 0.00000 -0.00008 -0.00008 0.00591 D17 -3.13852 0.00001 0.00000 0.00002 0.00002 -3.13850 D18 3.10240 0.00017 0.00000 0.00043 0.00043 3.10283 D19 -0.04212 0.00021 0.00000 0.00054 0.00054 -0.04158 D20 -0.01099 -0.00000 0.00000 -0.00001 -0.00001 -0.01099 D21 -3.11022 -0.00003 0.00000 -0.00007 -0.00007 -3.11029 D22 0.00744 -0.00001 0.00000 -0.00003 -0.00003 0.00741 D23 -3.13522 -0.00002 0.00000 -0.00006 -0.00006 -3.13527 D24 0.00856 -0.00001 0.00000 -0.00004 -0.00004 0.00852 D25 -3.13496 -0.00002 0.00000 -0.00005 -0.00005 -3.13501 D26 -0.00070 0.00002 0.00000 0.00005 0.00005 -0.00065 D27 -3.13924 -0.00002 0.00000 -0.00006 -0.00006 -3.13930 D28 -0.00515 -0.00000 0.00000 -0.00001 -0.00001 -0.00516 D29 3.13841 0.00000 0.00000 0.00001 0.00001 3.13841 D30 -0.92288 -0.00001 0.00000 -0.00003 -0.00003 -0.92290 D31 1.26456 0.00001 0.00000 0.00003 0.00003 1.26460 D32 -2.97707 -0.00000 0.00000 -0.00001 -0.00001 -2.97708 D33 -2.99293 0.00002 0.00000 0.00005 0.00005 -2.99288 D34 -0.80549 0.00004 0.00000 0.00011 0.00011 -0.80538 D35 1.23607 0.00003 0.00000 0.00007 0.00007 1.23613 D36 1.16401 -0.00001 0.00000 -0.00001 -0.00001 1.16399 D37 -2.93174 0.00002 0.00000 0.00005 0.00005 -2.93169 D38 -0.89018 0.00000 0.00000 0.00000 0.00000 -0.89018 D39 1.13830 0.00001 0.00000 0.00002 0.00002 1.13833 D40 -0.95160 0.00001 0.00000 0.00001 0.00001 -0.95159 D41 -3.04663 0.00001 0.00000 0.00002 0.00002 -3.04661 D42 -3.09478 -0.00002 0.00000 -0.00005 -0.00005 -3.09483 D43 1.09850 -0.00002 0.00000 -0.00006 -0.00006 1.09844 D44 -0.99653 -0.00002 0.00000 -0.00005 -0.00005 -0.99658 D45 -0.98367 0.00001 0.00000 0.00002 0.00002 -0.98365 D46 -3.07357 0.00000 0.00000 0.00001 0.00001 -3.07356 D47 1.11459 0.00001 0.00000 0.00002 0.00002 1.11460 D48 -3.10101 -0.00001 0.00000 -0.00003 -0.00003 -3.10104 D49 0.05177 -0.00003 0.00000 -0.00009 -0.00009 0.05168 D50 1.12801 0.00000 0.00000 0.00001 0.00001 1.12802 D51 -2.00239 -0.00002 0.00000 -0.00005 -0.00005 -2.00245 D52 -0.99097 -0.00003 0.00000 -0.00007 -0.00007 -0.99105 D53 2.16181 -0.00005 0.00000 -0.00013 -0.00013 2.16167 D54 1.11876 0.00002 0.00000 0.00005 0.00005 1.11881 D55 -0.99101 0.00003 0.00000 0.00009 0.00009 -0.99093 D56 -3.07294 0.00003 0.00000 0.00008 0.00008 -3.07286 D57 -1.10199 -0.00000 0.00000 -0.00001 -0.00001 -1.10200 D58 3.07142 0.00001 0.00000 0.00003 0.00003 3.07145 D59 0.98950 0.00001 0.00000 0.00002 0.00002 0.98952 D60 -3.13145 0.00003 0.00000 0.00007 0.00007 -3.13138 D61 1.04196 0.00004 0.00000 0.00011 0.00011 1.04207 D62 -1.03996 0.00004 0.00000 0.00010 0.00010 -1.03987 D63 1.93036 -0.00005 0.00000 -0.00012 -0.00012 1.93024 D64 -1.25632 -0.00002 0.00000 -0.00006 -0.00006 -1.25638 D65 -2.15070 -0.00002 0.00000 -0.00006 -0.00006 -2.15076 D66 0.94581 0.00000 0.00000 0.00001 0.00001 0.94582 D67 -0.10546 -0.00005 0.00000 -0.00012 -0.00012 -0.10558 D68 2.99105 -0.00002 0.00000 -0.00006 -0.00006 2.99099 D69 0.00663 -0.00002 0.00000 -0.00005 -0.00005 0.00658 D70 -3.13432 -0.00003 0.00000 -0.00008 -0.00008 -3.13439 D71 3.13755 0.00000 0.00000 0.00001 0.00001 3.13755 D72 -0.00340 -0.00001 0.00000 -0.00002 -0.00002 -0.00342 D73 3.13497 0.00001 0.00000 0.00002 0.00002 3.13499 D74 0.00255 -0.00001 0.00000 -0.00001 -0.00001 0.00254 D75 0.00377 -0.00001 0.00000 -0.00003 -0.00003 0.00373 D76 -3.12865 -0.00003 0.00000 -0.00007 -0.00007 -3.12872 D77 -3.13960 0.00000 0.00000 0.00001 0.00001 -3.13960 D78 0.00280 -0.00001 0.00000 -0.00002 -0.00002 0.00279 D79 0.00136 0.00001 0.00000 0.00003 0.00003 0.00139 D80 -3.13942 0.00000 0.00000 0.00001 0.00001 -3.13941 D81 -0.00215 0.00003 0.00000 0.00007 0.00007 -0.00208 D82 -3.14005 -0.00001 0.00000 -0.00003 -0.00003 -3.14008 D83 3.13017 0.00004 0.00000 0.00011 0.00011 3.13028 D84 -0.00773 0.00000 0.00000 0.00001 0.00001 -0.00772 D85 -0.00034 0.00002 0.00000 0.00006 0.00006 -0.00028 D86 -3.14060 -0.00004 0.00000 -0.00010 -0.00010 -3.14070 D87 -3.14077 0.00003 0.00000 0.00008 0.00008 -3.14069 D88 0.00214 -0.00003 0.00000 -0.00008 -0.00008 0.00207 D89 -3.10165 -0.00003 0.00000 -0.00009 -0.00009 -3.10173 D90 0.03891 -0.00000 0.00000 -0.00000 -0.00000 0.03891 D91 0.03874 -0.00004 0.00000 -0.00011 -0.00011 0.03863 D92 -3.10388 -0.00001 0.00000 -0.00003 -0.00003 -3.10391 D93 3.14112 0.00002 0.00000 0.00005 0.00005 3.14117 D94 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D95 -0.00129 0.00003 0.00000 0.00007 0.00007 -0.00122 D96 3.14127 0.00001 0.00000 0.00003 0.00003 3.14130 D97 -3.14072 -0.00004 0.00000 -0.00010 -0.00010 -3.14082 D98 -0.00010 -0.00002 0.00000 -0.00006 -0.00006 -0.00016 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13784 0.00002 0.00000 0.00004 0.00004 3.13788 D101 -3.14092 0.00001 0.00000 0.00003 0.00003 -3.14089 D102 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D103 0.00169 -0.00002 0.00000 -0.00005 -0.00005 0.00164 D104 -3.13657 -0.00003 0.00000 -0.00008 -0.00008 -3.13666 D105 3.14123 -0.00001 0.00000 -0.00002 -0.00002 3.14121 D106 0.00101 -0.00004 0.00000 -0.00010 -0.00010 0.00091 D107 -0.00136 0.00002 0.00000 0.00006 0.00006 -0.00130 D108 -3.14158 -0.00001 0.00000 -0.00002 -0.00002 3.14158 D109 -0.00098 0.00001 0.00000 0.00002 0.00002 -0.00096 D110 -3.14065 -0.00001 0.00000 -0.00001 -0.00001 -3.14067 D111 3.13734 0.00002 0.00000 0.00005 0.00005 3.13740 D112 -0.00233 0.00001 0.00000 0.00002 0.00002 -0.00231 D113 0.00033 -0.00001 0.00000 -0.00004 -0.00004 0.00029 D114 -3.14067 -0.00001 0.00000 -0.00004 -0.00004 -3.14071 D115 3.14054 0.00002 0.00000 0.00005 0.00005 3.14059 D116 -0.00046 0.00002 0.00000 0.00004 0.00004 -0.00041 D117 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13959 0.00002 0.00000 0.00004 0.00004 3.13963 D120 -0.00226 0.00001 0.00000 0.00003 0.00003 -0.00224 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D123 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D124 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044516 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.159023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749192 -1.720882 2.547895 2 9 0 -3.587784 -1.146442 1.744375 3 9 0 -7.060141 -1.212908 -1.410448 4 8 0 -0.922895 0.299327 -1.308104 5 7 0 -2.146797 2.078198 0.709203 6 7 0 1.557613 -1.009612 0.216146 7 7 0 -1.847817 2.794745 -0.408678 8 7 0 -3.399178 3.875145 0.818649 9 7 0 8.694199 0.913656 -1.609845 10 6 0 -1.591857 -0.203689 -0.162515 11 6 0 -0.891465 -1.555497 0.231088 12 6 0 -1.458615 0.822516 0.996097 13 6 0 -3.077568 -0.473973 -0.485729 14 6 0 -0.815059 -2.525558 -0.961492 15 6 0 0.480113 -1.371994 0.841365 16 6 0 -3.996980 -0.929101 0.460538 17 6 0 -3.576489 -0.281454 -1.778631 18 6 0 2.664948 -0.969357 1.044023 19 6 0 -5.330506 -1.184493 0.186579 20 6 0 -4.908358 -0.522418 -2.108198 21 6 0 -3.069846 2.743532 1.426862 22 6 0 2.412299 -1.324952 2.345741 23 6 0 -5.758608 -0.970524 -1.112717 24 6 0 3.968944 -0.567318 0.486622 25 6 0 -2.628431 3.858225 -0.299447 26 6 0 5.133619 -0.555642 1.273804 27 6 0 4.068319 -0.184922 -0.861466 28 6 0 6.353625 -0.174993 0.738890 29 6 0 5.284336 0.197731 -1.408205 30 6 0 6.438417 0.205844 -0.610526 31 6 0 7.692909 0.599333 -1.166547 32 1 0 -1.518755 -2.009961 0.999686 33 1 0 -0.402041 1.042475 1.151499 34 1 0 -1.877032 0.430887 1.920394 35 1 0 -0.188106 -2.117196 -1.753039 36 1 0 -1.810055 -2.720509 -1.365290 37 1 0 -0.387920 -3.475991 -0.635097 38 1 0 -1.099737 1.256105 -1.367084 39 1 0 -2.894517 0.058970 -2.545475 40 1 0 -6.001825 -1.534732 0.959122 41 1 0 -5.276716 -0.369305 -3.114246 42 1 0 -3.465693 2.375707 2.360734 43 1 0 3.090857 -1.375938 3.181940 44 1 0 -2.637096 4.637993 -1.045592 45 1 0 5.094588 -0.848653 2.315231 46 1 0 3.179006 -0.190025 -1.476722 47 1 0 7.241636 -0.172212 1.358303 48 1 0 5.344869 0.490679 -2.448915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448032 0.000000 3 F 8.769961 4.691971 0.000000 4 O 4.663244 4.302268 6.321639 0.000000 5 N 5.118647 3.680534 6.282138 2.954969 0.000000 6 N 2.568366 5.369294 8.772276 3.192112 4.847713 7 N 5.989714 4.816231 6.650801 2.809192 1.361061 8 N 7.177380 5.109684 6.652805 4.841645 2.193047 9 N 9.346161 12.897360 15.898467 9.641418 11.147256 10 C 3.889564 2.916975 5.698947 1.418769 2.504967 11 C 2.843713 3.118894 6.392541 2.410492 3.874040 12 C 3.708283 2.995009 6.427403 2.422822 1.460356 13 C 5.040015 2.384513 4.154759 2.432469 2.967789 14 C 3.925581 4.112382 6.397317 2.848112 5.075364 15 C 1.762490 4.173019 7.870922 3.062999 4.338427 16 C 5.245010 1.364887 3.600569 3.753282 3.539613 17 C 6.285085 3.627658 3.624776 2.756857 3.715009 18 C 2.548831 6.294324 10.033001 4.473777 5.705487 19 C 6.544177 2.337788 2.354346 4.884959 4.588496 20 C 7.424513 4.120151 2.365122 4.147208 4.725164 21 C 5.981033 3.937127 6.294935 4.250127 1.345260 22 C 1.721497 6.032786 10.190615 5.206955 5.919885 23 C 7.504304 3.592547 1.356976 5.003480 5.065498 24 C 3.993289 7.682543 11.209656 5.282254 6.667127 25 C 7.116328 5.490379 6.825744 4.073328 2.101866 26 C 4.712143 8.754048 12.502999 6.639170 7.762753 27 C 4.999952 8.144375 11.189315 5.034501 6.798262 28 C 6.088673 10.039239 13.624465 7.573831 8.794028 29 C 6.316592 9.511051 12.424816 6.208870 7.952441 30 C 6.786397 10.387442 13.596463 7.394882 8.885567 31 C 8.209488 11.780290 14.865941 8.622188 10.125478 32 H 2.761178 2.362437 6.095162 3.318698 4.146307 33 H 3.303241 3.910476 7.482020 2.621680 2.076661 34 H 3.452669 2.333585 6.376613 3.369107 2.062375 35 H 4.419687 4.973136 6.939739 2.564657 5.244086 36 H 4.781424 3.912547 5.462445 3.147972 5.238750 37 H 3.808526 4.618205 7.088107 3.871971 5.979114 38 H 5.254337 4.652289 6.451692 0.974770 2.466402 39 H 6.510523 4.509596 4.500932 2.340118 3.902473 40 H 6.937946 2.568071 2.615046 5.856588 5.289326 41 H 8.378436 5.202176 2.606760 4.760775 5.514112 42 H 5.880674 3.577755 6.326139 4.923164 2.134374 43 H 2.450386 6.835459 11.142682 6.251177 6.743775 44 H 8.050800 6.492103 7.343670 4.672410 3.142013 45 H 4.438173 8.706212 12.718129 7.117339 7.973922 46 H 4.944194 7.555107 10.290326 4.134427 6.187671 47 H 6.779774 10.880006 14.604447 8.601840 9.676175 48 H 7.139983 10.002806 12.564430 6.373612 8.283657 6 7 8 9 10 6 N 0.000000 7 N 5.143976 0.000000 8 N 6.985244 2.253956 0.000000 9 N 7.613413 10.775685 12.685336 0.000000 10 C 3.272927 3.019390 4.567929 10.447303 0.000000 11 C 2.509222 4.499835 6.010468 10.068301 1.572532 12 C 3.614228 2.452460 3.621576 10.482312 1.553458 13 C 4.718521 3.493242 4.551886 11.906453 1.544299 14 C 3.051966 5.447735 7.128504 10.132845 2.575433 15 C 1.297392 4.933922 6.525480 8.871518 2.581816 16 C 5.560550 4.386510 4.854523 12.990314 2.588250 17 C 5.555929 3.785244 4.904550 12.329904 2.560594 18 C 1.383182 6.053417 7.764897 6.851322 4.490253 19 C 6.890401 5.321446 5.452475 14.294114 3.880894 20 C 6.888303 4.822743 5.493871 13.687228 3.858297 21 C 6.079909 2.205717 1.326248 12.286691 3.660148 22 C 2.316268 6.535084 7.946464 7.753727 4.856114 23 C 7.436026 5.474231 5.725172 14.583582 4.341973 24 C 2.466434 6.777886 8.610165 5.377405 5.610357 25 C 6.440856 1.323737 1.358115 11.772407 4.194327 26 C 3.756667 7.924411 9.625366 4.811652 6.886138 27 C 2.853946 6.639585 8.664320 4.813077 5.703198 28 C 4.896078 8.797722 10.560642 3.489985 7.996501 29 C 4.240833 7.655792 9.689462 3.490038 6.999636 30 C 5.097350 8.683595 10.596442 2.566746 8.053181 31 C 6.491718 9.819351 11.734835 1.139251 9.373356 32 H 3.328464 5.017666 6.180877 10.938995 2.149111 33 H 2.987673 2.755879 4.137347 9.507007 2.166845 34 H 4.095886 3.318622 3.923478 11.155562 2.196024 35 H 2.855166 5.356222 7.268612 9.386262 2.856885 36 H 4.095033 5.597728 7.127240 11.117837 2.797974 37 H 3.254649 6.442414 8.075906 10.134298 3.518630 38 H 3.834266 1.961015 4.113907 9.802927 1.955547 39 H 5.346951 3.625734 5.112260 11.657797 2.728445 40 H 7.613992 6.153945 6.005021 15.118443 4.741052 41 H 7.629519 5.393391 6.083434 14.110127 4.724229 42 H 6.425981 3.234619 2.151922 12.875016 4.065874 43 H 3.358715 7.394433 8.676380 7.720161 5.872594 44 H 7.147237 2.103849 2.153624 11.940992 5.031325 45 H 4.116097 8.300061 9.833518 5.609737 7.159870 46 H 2.483232 5.942938 8.066401 5.626116 4.948581 47 H 5.857805 9.723334 11.397336 3.478355 8.963508 48 H 4.867929 7.823427 9.929246 3.478643 7.336752 11 12 13 14 15 11 C 0.000000 12 C 2.561610 0.000000 13 C 2.542158 2.549059 0.000000 14 C 1.539189 3.931402 3.091002 0.000000 15 C 1.512394 2.932317 3.901886 2.501694 0.000000 16 C 3.176357 3.130221 1.395666 3.833467 4.515036 17 C 3.587688 3.661045 1.399135 3.650919 4.950724 18 C 3.694928 4.496318 5.963391 4.307470 2.230850 19 C 4.454740 4.435645 2.456129 4.848276 5.850401 20 C 4.761822 4.831793 2.446742 4.699213 6.201397 21 C 4.965568 2.543998 3.743047 6.208994 5.466495 22 C 3.929346 4.627865 6.235385 4.774420 2.449225 23 C 5.083019 5.113905 2.797794 5.184561 6.549904 24 C 4.966424 5.625798 7.113895 5.368279 3.597956 25 C 5.710245 3.501775 4.359400 6.669281 6.190290 26 C 6.195853 6.740474 8.397988 6.653111 4.744317 27 C 5.260380 5.917133 7.161593 5.416269 4.145358 28 C 7.392900 7.879865 9.515066 7.733465 5.995119 29 C 6.625829 7.185988 8.439407 6.694661 5.532193 30 C 7.585368 8.082366 9.541053 7.758650 6.332373 31 C 8.960366 9.406234 10.845214 9.066009 7.742239 32 H 1.091226 2.833118 2.644922 2.146450 2.104173 33 H 2.799312 1.090358 3.484046 4.167275 2.589216 34 H 2.787619 1.087553 2.837162 4.263053 3.157660 35 H 2.178757 4.220646 3.557421 1.089209 2.780787 36 H 2.179331 4.272316 2.725278 1.091364 3.454372 37 H 2.166133 4.720630 4.033439 1.091927 2.712973 38 H 3.240777 2.429284 2.771601 3.813991 3.778899 39 H 3.785238 3.897121 2.135436 3.675995 4.990639 40 H 5.162001 5.118471 3.429882 5.618989 6.485050 41 H 5.641697 5.735265 3.428748 5.402792 7.056439 42 H 5.159109 2.881492 4.046439 6.487329 5.650056 43 H 4.959703 5.505343 7.232897 5.809116 3.506321 44 H 6.560217 4.484994 5.161362 7.392114 7.028338 45 H 6.377782 6.890383 8.646958 6.962245 4.872324 46 H 4.620590 5.352345 6.340931 4.655398 3.748946 47 H 8.326549 8.764420 10.487015 8.708044 6.886574 48 H 7.089507 7.633192 8.701844 7.018179 6.161278 16 17 18 19 20 16 C 0.000000 17 C 2.368573 0.000000 18 C 6.687553 6.884484 0.000000 19 C 1.385124 2.784619 8.044176 0.000000 20 C 2.755795 1.393038 8.215304 2.425398 0.000000 21 C 3.909167 4.436486 6.842512 4.698752 5.152010 22 C 6.692500 7.346081 1.372861 8.039449 8.606606 23 C 2.362240 2.383255 8.695275 1.384638 1.383729 24 C 7.974178 7.883314 1.474021 9.324735 9.248870 25 C 5.036764 4.497081 7.289055 5.741641 5.259248 26 C 9.174351 9.233553 2.513622 10.539232 10.596242 27 C 8.206738 7.700233 2.493126 9.509755 9.069122 28 C 10.381772 10.244823 3.785559 11.740658 11.621484 29 C 9.534400 8.881501 3.773157 10.822604 10.242052 30 C 10.551436 10.094566 4.284589 11.877540 11.468335 31 C 11.901136 11.320325 5.712075 13.214474 12.686094 32 H 2.756907 3.865365 4.311403 3.983965 4.833336 33 H 4.157899 4.518358 3.669529 5.493653 5.777665 34 H 2.911172 4.132598 4.833042 4.188322 5.131012 35 H 4.562786 3.853795 4.157043 5.574614 4.995021 36 H 3.365328 3.039758 5.375590 4.142609 3.870788 37 H 4.551086 4.656147 4.292162 5.509562 5.597141 38 H 4.063170 2.944106 4.993893 5.125407 4.268254 39 H 3.350795 1.081214 6.696985 3.865794 2.141210 40 H 2.152854 3.866297 8.685610 1.081739 3.410118 41 H 3.837992 2.163877 8.984503 3.400423 1.082250 42 H 3.848995 4.920073 7.106894 4.569409 5.518311 43 H 7.605467 8.382043 2.217520 8.940256 9.628162 44 H 5.925390 5.061695 7.995032 6.532537 5.737386 45 H 9.279168 9.605674 2.744756 10.645493 10.942216 46 H 7.469537 6.762855 2.688079 8.727389 8.118787 47 H 11.299795 11.264285 4.656210 12.667139 12.639686 48 H 9.886902 8.979760 4.638351 11.122754 10.308789 21 22 23 24 25 21 C 0.000000 22 C 6.888455 0.000000 23 C 5.241480 8.879767 0.000000 24 C 7.835199 2.540369 9.866393 0.000000 25 C 2.101793 7.698785 5.811733 7.983025 0.000000 26 C 8.843348 3.024312 11.158324 1.405795 9.066794 27 C 8.047713 3.785266 9.861479 1.404793 7.842790 28 C 9.889029 4.408903 12.278741 2.429869 9.900622 29 C 9.182106 4.965809 11.108499 2.430211 8.788654 30 C 10.049770 5.224220 12.263908 2.810660 9.779795 31 C 11.276536 6.627509 13.542919 4.238155 10.858283 32 H 5.018372 4.211210 4.849641 5.697306 6.111852 33 H 3.175941 3.866709 6.153994 4.705210 3.871757 34 H 2.648528 4.654273 5.121556 6.101439 4.151980 35 H 6.484048 4.918308 5.723229 4.969836 6.616175 36 H 6.264098 5.792029 4.326350 6.439149 6.714574 37 H 7.080033 4.620994 5.945568 5.357321 7.676150 38 H 3.728258 5.725497 5.169880 5.696720 3.201216 39 H 4.797612 7.348574 3.363877 7.529472 4.421514 40 H 5.207574 8.530194 2.161019 10.028728 6.484426 41 H 5.931417 9.478696 2.144715 9.924097 5.727873 42 H 1.078938 6.945926 5.340372 8.212644 3.158391 43 H 7.616074 1.078086 9.844869 2.947820 8.498633 44 H 3.144723 8.517877 6.419019 8.548842 1.079280 45 H 8.963870 2.724420 11.382334 2.165648 9.414682 46 H 7.488972 4.060433 8.979009 2.149668 7.176393 47 H 10.716013 5.062246 13.257058 3.409759 10.789383 48 H 9.534381 5.906370 11.278640 3.410265 8.918188 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789957 0.000000 29 C 2.789885 1.387100 2.427409 0.000000 30 C 2.415173 2.415168 1.404688 1.402947 0.000000 31 C 3.720114 3.720993 2.454374 2.453753 1.427495 32 H 6.815003 6.165229 8.087614 7.546781 8.415413 33 H 5.763026 5.053973 6.876882 6.292898 7.113125 34 H 7.109188 6.592812 8.337072 7.900578 8.694993 35 H 6.318306 4.758754 7.264717 5.951926 7.114258 36 H 7.737316 6.421707 8.806412 7.671268 8.784674 37 H 6.531441 5.544406 7.631045 6.802089 7.755990 38 H 7.007955 5.388971 7.876279 6.471340 7.648477 39 H 8.911543 7.167737 9.816819 8.258710 9.532537 40 H 11.182833 10.322031 12.431997 11.661180 12.659109 41 H 11.298884 9.614505 12.253541 10.712980 11.993489 42 H 9.149994 8.584912 10.274019 9.772998 10.565419 43 H 2.913202 4.327018 4.249285 5.325149 5.300094 44 H 9.630028 8.261779 10.352887 9.088262 10.109311 45 H 1.082566 3.403699 2.126933 3.872324 3.387904 46 H 3.394050 1.081408 3.871352 2.141837 3.395699 47 H 2.144271 3.872658 1.082703 3.409024 2.159717 48 H 3.872732 2.146162 3.409224 1.082849 2.157928 31 32 33 34 35 31 C 0.000000 32 H 9.816096 0.000000 33 H 8.431959 3.253839 0.000000 34 H 10.056906 2.633212 1.772241 0.000000 35 H 8.356668 3.059350 4.297166 4.779049 0.000000 36 H 10.068127 2.486532 4.740968 4.553186 1.773430 37 H 9.065897 2.469929 4.858875 4.900172 1.770888 38 H 8.819421 4.055166 2.622151 3.477454 3.515564 39 H 10.690511 4.329130 4.565888 4.595387 3.562066 40 H 14.022070 4.508371 6.167381 4.669221 6.441616 41 H 13.150779 5.808482 6.629643 6.127460 5.549952 42 H 11.836876 4.987695 3.553269 2.549522 6.917505 43 H 6.632490 5.139333 4.708689 5.434707 5.971188 44 H 11.092088 7.044795 4.769740 5.203316 7.220153 45 H 4.579379 6.842193 5.928201 7.099057 6.787258 46 H 4.592888 5.613708 4.609826 6.122863 3.889445 47 H 2.678395 8.958258 7.742354 9.155861 8.286404 48 H 2.677605 8.078081 6.804001 8.440989 6.156222 36 37 38 39 40 36 H 0.000000 37 H 1.768164 0.000000 38 H 4.039556 4.840994 0.000000 39 H 3.208489 4.735877 2.458246 0.000000 40 H 4.937600 6.150281 6.101679 4.947469 0.000000 41 H 4.539246 6.300636 4.810581 2.486321 4.298411 42 H 6.526546 7.258792 4.554985 5.455676 4.867033 43 H 6.819392 5.575112 6.721782 8.407553 9.361784 44 H 7.411731 8.429949 3.728806 4.825284 7.310459 45 H 8.045133 6.757605 7.507270 9.395533 11.200005 46 H 5.595221 4.922282 4.517848 6.171865 9.593187 47 H 9.790041 8.549779 8.890801 10.864370 13.319350 48 H 7.917001 7.203421 6.579451 8.251253 12.019338 41 42 43 44 45 41 H 0.000000 42 H 6.386729 0.000000 43 H 10.520055 7.598524 0.000000 44 H 6.026605 4.172238 9.319272 0.000000 45 H 11.716354 9.147511 2.245919 10.058694 0.000000 46 H 8.614689 8.090801 4.808044 7.571173 4.299087 47 H 13.294800 11.051862 4.690797 11.247495 2.446038 48 H 10.677093 10.213327 6.345972 9.103916 4.955153 46 47 48 46 H 0.000000 47 H 4.954054 0.000000 48 H 2.469713 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683505 0.0616575 0.0587457 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 3072.4131280246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000408 -0.000161 0.000231 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1638 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1681. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1638 718. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82407747 A.U. after 12 cycles NFock= 12 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 -0.000063407 -0.000001278 -0.000013835 2 9 0.000001173 -0.000006115 -0.000002926 3 9 -0.000010046 0.000031466 0.000007137 4 8 0.000239301 0.000043754 0.000148693 5 7 0.000735213 0.000504867 0.000479694 6 7 0.000013812 -0.000014246 0.000013877 7 7 0.000060101 0.000045576 0.000046338 8 7 -0.000039815 -0.000021954 -0.000024901 9 7 0.037810558 0.011865451 -0.016743377 10 6 -0.000277654 -0.000100601 0.000128115 11 6 -0.000005422 0.000114197 -0.000113765 12 6 -0.000291593 -0.000221547 -0.000210237 13 6 0.000012295 -0.000016714 -0.000016735 14 6 0.000016305 -0.000021021 0.000021836 15 6 -0.000037006 -0.000089928 0.000056746 16 6 0.000004113 -0.000013448 0.000000422 17 6 -0.000007681 0.000045113 0.000016346 18 6 -0.000042896 0.000015727 0.000077578 19 6 -0.000012032 0.000048875 0.000012105 20 6 0.000018788 -0.000084318 -0.000021438 21 6 -0.000507062 -0.000354015 -0.000330446 22 6 -0.000000324 0.000124200 -0.000022703 23 6 0.000003004 -0.000003641 -0.000001511 24 6 0.000177245 -0.000094748 -0.000109103 25 6 -0.000045416 -0.000027008 -0.000022200 26 6 -0.000246756 -0.000036239 0.000009334 27 6 -0.000182275 0.000038511 0.000196631 28 6 0.000071586 0.000138578 -0.000579692 29 6 0.000518417 0.000006594 0.000319317 30 6 -0.001136868 -0.000350731 0.000491158 31 6 -0.036877905 -0.011564538 0.016331074 32 1 0.000049774 -0.000066505 0.000002400 33 1 0.000029258 -0.000036188 -0.000168680 34 1 0.000123632 0.000093877 0.000097838 35 1 0.000012813 -0.000008198 0.000003229 36 1 0.000003428 0.000036889 -0.000035353 37 1 -0.000034223 -0.000010772 0.000008428 38 1 -0.000180513 -0.000043727 -0.000124822 39 1 -0.000011673 0.000038074 0.000006175 40 1 0.000005521 -0.000025275 -0.000006481 41 1 -0.000003189 0.000012838 0.000002986 42 1 0.000100450 0.000063338 0.000070259 43 1 0.000012049 -0.000059953 -0.000020212 44 1 0.000008232 0.000006179 0.000009363 45 1 -0.000029775 0.000022155 0.000019894 46 1 -0.000008994 -0.000046555 0.000000887 47 1 0.000019955 0.000014489 0.000014118 48 1 0.000005504 0.000008515 -0.000023561 ------------------------------------------------------------------- Cartesian Forces: Max 0.037810558 RMS 0.005011030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020060 RMS 0.002669550 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 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)= 0.00315929 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33062 -0.00004 0.00000 -0.00004 -0.00004 3.33058 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R4 2.56431 0.00000 0.00000 0.00000 0.00000 2.56432 R5 2.68109 0.00001 0.00000 0.00001 0.00001 2.68110 R6 1.84205 -0.00000 0.00000 -0.00000 -0.00000 1.84204 R7 2.57203 0.00000 0.00000 0.00000 0.00000 2.57203 R8 2.75967 0.00000 0.00000 0.00000 0.00000 2.75967 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45171 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50624 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56646 -0.00000 0.00000 -0.00000 -0.00000 2.56646 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97165 -0.00001 0.00000 -0.00001 -0.00001 2.97165 R17 2.93561 0.00000 0.00000 0.00000 0.00000 2.93561 R18 2.91830 -0.00000 0.00000 -0.00000 -0.00000 2.91830 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90865 R20 2.85801 0.00001 0.00000 0.00001 0.00001 2.85802 R21 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R22 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R23 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R28 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R29 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88737 0.00000 0.00000 0.00000 0.00000 1.88738 A3 2.10658 0.00001 0.00000 0.00001 0.00001 2.10659 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27025 -0.00000 0.00000 -0.00000 -0.00000 2.27024 A6 1.96555 0.00004 0.00000 0.00004 0.00004 1.96559 A7 1.79840 0.00000 0.00000 0.00000 0.00000 1.79840 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87222 -0.00001 0.00000 -0.00002 -0.00002 1.87220 A10 1.90453 -0.00002 0.00000 -0.00002 -0.00002 1.90450 A11 1.92482 0.00000 0.00000 0.00000 0.00000 1.92483 A12 1.92089 0.00001 0.00000 0.00001 0.00001 1.92090 A13 1.90755 0.00001 0.00000 0.00001 0.00001 1.90757 A14 1.93289 0.00001 0.00000 0.00001 0.00001 1.93290 A15 1.94976 0.00001 0.00000 0.00001 0.00001 1.94976 A16 1.98299 0.00001 0.00000 0.00001 0.00001 1.98300 A17 1.85280 0.00001 0.00000 0.00001 0.00001 1.85280 A18 1.92208 0.00001 0.00000 0.00001 0.00001 1.92209 A19 1.88787 -0.00001 0.00000 -0.00001 -0.00001 1.88786 A20 1.86256 -0.00002 0.00000 -0.00002 -0.00002 1.86254 A21 1.96175 -0.00000 0.00000 -0.00000 -0.00000 1.96175 A22 1.88723 0.00001 0.00000 0.00001 0.00001 1.88725 A23 1.87056 -0.00001 0.00000 -0.00001 -0.00001 1.87055 A24 1.89935 -0.00001 0.00000 -0.00001 -0.00001 1.89934 A25 1.94227 0.00001 0.00000 0.00001 0.00001 1.94228 A26 1.90110 -0.00000 0.00000 -0.00000 -0.00000 1.90109 A27 2.15189 -0.00000 0.00000 -0.00000 -0.00000 2.15189 A28 2.10876 0.00001 0.00000 0.00001 0.00001 2.10876 A29 2.02249 -0.00000 0.00000 -0.00000 -0.00000 2.02248 A30 1.93409 0.00000 0.00000 0.00000 0.00000 1.93409 A31 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A33 1.89955 -0.00001 0.00000 -0.00001 -0.00001 1.89954 A34 1.89483 0.00001 0.00000 0.00001 0.00001 1.89484 A35 1.88783 0.00000 0.00000 0.00000 0.00000 1.88784 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10034 0.00000 0.00000 0.00000 0.00000 2.10035 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20512 A39 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A40 2.03232 0.00000 0.00000 0.00000 0.00000 2.03232 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13619 0.00000 0.00000 0.00000 0.00000 2.13619 A43 2.06439 0.00000 0.00000 0.00000 0.00000 2.06440 A44 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A45 1.99615 -0.00004 0.00000 -0.00005 -0.00005 1.99610 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20434 0.00002 0.00000 0.00002 0.00002 2.20436 A48 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11867 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25474 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13547 -0.00000 0.00000 -0.00000 -0.00000 2.13547 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09415 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99611 0.00000 0.00000 0.00000 0.00000 1.99611 A67 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10198 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09666 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09792 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14124 0.00000 0.00000 0.00000 0.00000 3.14125 A85 3.14119 0.00001 0.00000 0.00001 0.00001 3.14120 D1 0.00919 0.00001 0.00000 0.00001 0.00001 0.00920 D2 3.11131 0.00003 0.00000 0.00004 0.00004 3.11134 D3 -0.00469 -0.00002 0.00000 -0.00002 -0.00002 -0.00471 D4 3.13586 0.00004 0.00000 0.00004 0.00004 3.13590 D5 -2.77540 -0.00013 0.00000 -0.00015 -0.00015 -2.77555 D6 -0.69487 -0.00013 0.00000 -0.00015 -0.00015 -0.69503 D7 1.43199 -0.00013 0.00000 -0.00016 -0.00016 1.43183 D8 -3.11030 -0.00015 0.00000 -0.00017 -0.00017 -3.11047 D9 -0.00846 0.00003 0.00000 0.00003 0.00003 -0.00843 D10 -0.98353 -0.00006 0.00000 -0.00007 -0.00007 -0.98360 D11 1.11341 -0.00006 0.00000 -0.00008 -0.00008 1.11333 D12 -3.12278 -0.00007 0.00000 -0.00008 -0.00008 -3.12286 D13 2.20713 -0.00027 0.00000 -0.00032 -0.00032 2.20682 D14 -1.97911 -0.00028 0.00000 -0.00032 -0.00032 -1.97944 D15 0.06788 -0.00028 0.00000 -0.00033 -0.00033 0.06755 D16 0.00591 -0.00003 0.00000 -0.00004 -0.00004 0.00587 D17 -3.13850 0.00001 0.00000 0.00001 0.00001 -3.13849 D18 3.10283 0.00017 0.00000 0.00019 0.00019 3.10302 D19 -0.04158 0.00021 0.00000 0.00024 0.00024 -0.04134 D20 -0.01099 -0.00000 0.00000 -0.00000 -0.00000 -0.01100 D21 -3.11029 -0.00003 0.00000 -0.00003 -0.00003 -3.11032 D22 0.00741 -0.00001 0.00000 -0.00001 -0.00001 0.00739 D23 -3.13527 -0.00002 0.00000 -0.00002 -0.00002 -3.13530 D24 0.00852 -0.00001 0.00000 -0.00002 -0.00002 0.00850 D25 -3.13501 -0.00002 0.00000 -0.00002 -0.00002 -3.13503 D26 -0.00065 0.00002 0.00000 0.00002 0.00002 -0.00062 D27 -3.13930 -0.00002 0.00000 -0.00002 -0.00002 -3.13932 D28 -0.00516 -0.00000 0.00000 -0.00000 -0.00000 -0.00516 D29 3.13841 0.00000 0.00000 0.00000 0.00000 3.13842 D30 -0.92290 -0.00001 0.00000 -0.00001 -0.00001 -0.92291 D31 1.26460 0.00002 0.00000 0.00002 0.00002 1.26461 D32 -2.97708 -0.00000 0.00000 -0.00000 -0.00000 -2.97708 D33 -2.99288 0.00002 0.00000 0.00002 0.00002 -2.99286 D34 -0.80538 0.00004 0.00000 0.00005 0.00005 -0.80533 D35 1.23613 0.00002 0.00000 0.00003 0.00003 1.23616 D36 1.16399 -0.00001 0.00000 -0.00001 -0.00001 1.16399 D37 -2.93169 0.00002 0.00000 0.00002 0.00002 -2.93167 D38 -0.89018 0.00000 0.00000 0.00000 0.00000 -0.89018 D39 1.13833 0.00001 0.00000 0.00001 0.00001 1.13834 D40 -0.95159 0.00000 0.00000 0.00000 0.00000 -0.95158 D41 -3.04661 0.00001 0.00000 0.00001 0.00001 -3.04660 D42 -3.09483 -0.00001 0.00000 -0.00002 -0.00002 -3.09485 D43 1.09844 -0.00002 0.00000 -0.00002 -0.00002 1.09842 D44 -0.99658 -0.00002 0.00000 -0.00002 -0.00002 -0.99660 D45 -0.98365 0.00001 0.00000 0.00001 0.00001 -0.98363 D46 -3.07356 0.00001 0.00000 0.00001 0.00001 -3.07355 D47 1.11460 0.00001 0.00000 0.00001 0.00001 1.11462 D48 -3.10104 -0.00001 0.00000 -0.00001 -0.00001 -3.10105 D49 0.05168 -0.00003 0.00000 -0.00004 -0.00004 0.05165 D50 1.12802 -0.00000 0.00000 -0.00000 -0.00000 1.12802 D51 -2.00245 -0.00002 0.00000 -0.00003 -0.00003 -2.00247 D52 -0.99105 -0.00003 0.00000 -0.00003 -0.00003 -0.99108 D53 2.16167 -0.00005 0.00000 -0.00005 -0.00005 2.16162 D54 1.11881 0.00002 0.00000 0.00003 0.00003 1.11883 D55 -0.99093 0.00003 0.00000 0.00004 0.00004 -0.99089 D56 -3.07286 0.00003 0.00000 0.00004 0.00004 -3.07283 D57 -1.10200 -0.00000 0.00000 -0.00000 -0.00000 -1.10200 D58 3.07145 0.00001 0.00000 0.00001 0.00001 3.07146 D59 0.98952 0.00001 0.00000 0.00001 0.00001 0.98953 D60 -3.13138 0.00002 0.00000 0.00003 0.00003 -3.13136 D61 1.04207 0.00004 0.00000 0.00004 0.00004 1.04211 D62 -1.03987 0.00003 0.00000 0.00004 0.00004 -1.03983 D63 1.93024 -0.00005 0.00000 -0.00005 -0.00005 1.93018 D64 -1.25638 -0.00002 0.00000 -0.00003 -0.00003 -1.25640 D65 -2.15076 -0.00002 0.00000 -0.00003 -0.00003 -2.15078 D66 0.94582 -0.00000 0.00000 -0.00000 -0.00000 0.94582 D67 -0.10558 -0.00005 0.00000 -0.00005 -0.00005 -0.10563 D68 2.99099 -0.00002 0.00000 -0.00002 -0.00002 2.99097 D69 0.00658 -0.00002 0.00000 -0.00002 -0.00002 0.00656 D70 -3.13439 -0.00003 0.00000 -0.00003 -0.00003 -3.13442 D71 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D72 -0.00342 -0.00001 0.00000 -0.00001 -0.00001 -0.00343 D73 3.13499 0.00001 0.00000 0.00001 0.00001 3.13500 D74 0.00254 -0.00000 0.00000 -0.00001 -0.00001 0.00253 D75 0.00373 -0.00001 0.00000 -0.00001 -0.00001 0.00372 D76 -3.12872 -0.00002 0.00000 -0.00003 -0.00003 -3.12875 D77 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13959 D78 0.00279 -0.00001 0.00000 -0.00001 -0.00001 0.00278 D79 0.00139 0.00001 0.00000 0.00001 0.00001 0.00141 D80 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D81 -0.00208 0.00002 0.00000 0.00003 0.00003 -0.00206 D82 -3.14008 -0.00001 0.00000 -0.00001 -0.00001 -3.14009 D83 3.13028 0.00004 0.00000 0.00004 0.00004 3.13032 D84 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D85 -0.00028 0.00002 0.00000 0.00002 0.00002 -0.00025 D86 -3.14070 -0.00004 0.00000 -0.00004 -0.00004 -3.14075 D87 -3.14069 0.00003 0.00000 0.00004 0.00004 -3.14065 D88 0.00207 -0.00003 0.00000 -0.00003 -0.00003 0.00203 D89 -3.10173 -0.00003 0.00000 -0.00003 -0.00003 -3.10177 D90 0.03891 0.00000 0.00000 0.00000 0.00000 0.03891 D91 0.03863 -0.00004 0.00000 -0.00005 -0.00005 0.03858 D92 -3.10391 -0.00001 0.00000 -0.00001 -0.00001 -3.10392 D93 3.14117 0.00002 0.00000 0.00002 0.00002 3.14119 D94 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D95 -0.00122 0.00003 0.00000 0.00003 0.00003 -0.00119 D96 3.14130 0.00001 0.00000 0.00001 0.00001 3.14131 D97 -3.14082 -0.00003 0.00000 -0.00004 -0.00004 -3.14086 D98 -0.00016 -0.00002 0.00000 -0.00002 -0.00002 -0.00018 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13788 0.00001 0.00000 0.00002 0.00002 3.13789 D101 -3.14089 0.00001 0.00000 0.00001 0.00001 -3.14088 D102 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D103 0.00164 -0.00002 0.00000 -0.00002 -0.00002 0.00161 D104 -3.13666 -0.00003 0.00000 -0.00004 -0.00004 -3.13669 D105 3.14121 -0.00001 0.00000 -0.00001 -0.00001 3.14120 D106 0.00091 -0.00004 0.00000 -0.00004 -0.00004 0.00086 D107 -0.00130 0.00002 0.00000 0.00003 0.00003 -0.00127 D108 3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14157 D109 -0.00096 0.00001 0.00000 0.00001 0.00001 -0.00095 D110 -3.14067 -0.00001 0.00000 -0.00001 -0.00001 -3.14068 D111 3.13740 0.00002 0.00000 0.00002 0.00002 3.13742 D112 -0.00231 0.00001 0.00000 0.00001 0.00001 -0.00231 D113 0.00029 -0.00001 0.00000 -0.00002 -0.00002 0.00028 D114 -3.14071 -0.00001 0.00000 -0.00002 -0.00002 -3.14072 D115 3.14059 0.00002 0.00000 0.00002 0.00002 3.14061 D116 -0.00041 0.00002 0.00000 0.00002 0.00002 -0.00039 D117 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13963 0.00001 0.00000 0.00002 0.00002 3.13965 D120 -0.00224 0.00001 0.00000 0.00001 0.00001 -0.00222 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14090 D123 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044865 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-2.033414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748378 -1.721067 2.548166 2 9 0 -3.588471 -1.146488 1.744401 3 9 0 -7.060722 -1.212574 -1.410550 4 8 0 -0.923352 0.299198 -1.307918 5 7 0 -2.147257 2.078138 0.709308 6 7 0 1.557047 -1.009875 0.216492 7 7 0 -1.848146 2.794712 -0.408522 8 7 0 -3.399860 3.874949 0.818504 9 7 0 8.717940 0.920488 -1.619559 10 6 0 -1.592412 -0.203790 -0.162368 11 6 0 -0.892099 -1.555628 0.231251 12 6 0 -1.459159 0.822418 0.996242 13 6 0 -3.078119 -0.473985 -0.485662 14 6 0 -0.815682 -2.525688 -0.961329 15 6 0 0.479450 -1.372205 0.841630 16 6 0 -3.997602 -0.929079 0.460556 17 6 0 -3.576978 -0.281387 -1.778576 18 6 0 2.664349 -0.969638 1.044435 19 6 0 -5.331137 -1.184359 0.186539 20 6 0 -4.908850 -0.522261 -2.108205 21 6 0 -3.070535 2.743362 1.426774 22 6 0 2.411548 -1.325178 2.346123 23 6 0 -5.759173 -0.970322 -1.112768 24 6 0 3.968485 -0.567675 0.487096 25 6 0 -2.628891 3.858113 -0.299438 26 6 0 5.133047 -0.555971 1.274269 27 6 0 4.068103 -0.185345 -0.860894 28 6 0 6.353200 -0.175346 0.739302 29 6 0 5.284373 0.197242 -1.407480 30 6 0 6.438195 0.205361 -0.609878 31 6 0 7.693336 0.598945 -1.166046 32 1 0 -1.519444 -2.010084 0.999812 33 1 0 -0.402577 1.042305 1.151681 34 1 0 -1.877636 0.430833 1.920531 35 1 0 -0.188655 -2.117364 -1.752838 36 1 0 -1.810665 -2.720563 -1.365199 37 1 0 -0.388631 -3.476152 -0.634910 38 1 0 -1.100248 1.255959 -1.366983 39 1 0 -2.894963 0.059039 -2.545381 40 1 0 -6.002513 -1.534574 0.959045 41 1 0 -5.277161 -0.369079 -3.114260 42 1 0 -3.466514 2.375500 2.360575 43 1 0 3.090037 -1.376209 3.182371 44 1 0 -2.637484 4.637886 -1.045578 45 1 0 5.093942 -0.848900 2.315725 46 1 0 3.178884 -0.190438 -1.476293 47 1 0 7.241172 -0.172552 1.358800 48 1 0 5.345053 0.490142 -2.448212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447970 0.000000 3 F 8.769950 4.691973 0.000000 4 O 4.663211 4.302269 6.321652 0.000000 5 N 5.118599 3.680588 6.282095 2.954957 0.000000 6 N 2.568355 5.369314 8.772360 3.192159 4.847738 7 N 5.989674 4.816312 6.650815 2.809225 1.361061 8 N 7.177395 5.109568 6.652328 4.841565 2.193050 9 N 9.373456 12.924256 15.923561 9.666315 11.172121 10 C 3.889527 2.916968 5.698948 1.418775 2.504969 11 C 2.843700 3.118885 6.392582 2.410477 3.874044 12 C 3.708234 2.995047 6.427390 2.422809 1.460357 13 C 5.039981 2.384513 4.154763 2.432476 2.967792 14 C 3.925589 4.112363 6.397390 2.848105 5.075366 15 C 1.762467 4.173000 7.870958 3.063005 4.338429 16 C 5.244967 1.364886 3.600571 3.753288 3.539634 17 C 6.285067 3.627657 3.624779 2.756869 3.714973 18 C 2.548882 6.294362 10.033094 4.473825 5.705506 19 C 6.544146 2.337789 2.354347 4.884968 4.588493 20 C 7.424497 4.120150 2.365123 4.147222 4.725130 21 C 5.981031 3.937013 6.294555 4.250043 1.345259 22 C 1.721535 6.032763 10.190641 5.206935 5.919833 23 C 7.504283 3.592547 1.356978 5.003492 5.065472 24 C 3.993421 7.682671 11.209833 5.282387 6.667233 25 C 7.116322 5.490364 6.825507 4.073299 2.101868 26 C 4.712280 8.754119 12.503094 6.639200 7.762766 27 C 5.000071 8.144599 11.189641 5.034803 6.798499 28 C 6.088946 10.039430 13.624647 7.573937 8.794138 29 C 6.316826 9.511431 12.425335 6.209361 7.952841 30 C 6.786633 10.387693 13.596778 7.395164 8.885805 31 C 8.210375 11.781189 14.866862 8.623067 10.126313 32 H 2.761150 2.362432 6.095213 3.318693 4.146336 33 H 3.303194 3.910505 7.482005 2.621648 2.076668 34 H 3.452614 2.333650 6.376619 3.369105 2.062370 35 H 4.419696 4.973131 6.939820 2.564665 5.244094 36 H 4.781435 3.912534 5.462525 3.147946 5.238741 37 H 3.808554 4.618164 7.088173 3.871968 5.979116 38 H 5.254378 4.652281 6.451574 0.974768 2.466412 39 H 6.510524 4.509598 4.500931 2.340137 3.902412 40 H 6.937911 2.568072 2.615047 5.856595 5.289334 41 H 8.378428 5.202176 2.606760 4.760790 5.514059 42 H 5.880677 3.577561 6.325661 4.923062 2.134373 43 H 2.450410 6.835422 11.142693 6.251158 6.743723 44 H 8.050797 6.492098 7.343440 4.672396 3.142015 45 H 4.438314 8.706277 12.718224 7.117356 7.973901 46 H 4.944335 7.555395 10.290704 4.134783 6.187977 47 H 6.780034 10.880184 14.604626 8.601941 9.676261 48 H 7.140214 10.003220 12.565000 6.374138 8.284104 6 7 8 9 10 6 N 0.000000 7 N 5.144012 0.000000 8 N 6.985332 2.253957 0.000000 9 N 7.640404 10.799144 12.708819 0.000000 10 C 3.272981 3.019438 4.567832 10.473336 0.000000 11 C 2.509260 4.499866 6.010400 10.095024 1.572527 12 C 3.614251 2.452471 3.621582 10.508348 1.553460 13 C 4.718577 3.493303 4.551658 11.932196 1.544296 14 C 3.052015 5.447774 7.128390 10.158708 2.575434 15 C 1.297419 4.933941 6.525504 8.898686 2.581824 16 C 5.560595 4.386579 4.854287 13.016635 2.588246 17 C 5.556006 3.785274 4.904215 12.354546 2.560596 18 C 1.383195 6.053431 7.765031 6.878619 4.490313 19 C 6.890459 5.321497 5.452138 14.320229 3.880891 20 C 6.888382 4.822774 5.493463 13.711663 3.858299 21 C 6.079974 2.205715 1.326249 12.311424 3.660044 22 C 2.316229 6.535025 7.946534 7.780761 4.856102 23 C 7.436100 5.474265 5.724755 14.608861 4.341973 24 C 2.466536 6.777977 8.610415 5.404623 5.610507 25 C 6.440929 1.323738 1.358113 11.795039 4.194297 26 C 3.756686 7.924387 9.625554 4.837937 6.886200 27 C 2.854121 6.639833 8.664690 4.839362 5.703482 28 C 4.896207 8.797774 10.560935 3.515264 7.996660 29 C 4.241152 7.656213 9.690017 3.515316 7.000093 30 C 5.097577 8.683820 10.596862 2.593858 8.053466 31 C 6.492591 9.820138 11.735827 1.165709 9.374266 32 H 3.328484 5.017720 6.180813 10.966011 2.149112 33 H 2.987666 2.755872 4.137461 9.533019 2.166837 34 H 4.095905 3.318626 3.923463 11.182050 2.196035 35 H 2.855218 5.356266 7.268525 9.411363 2.856903 36 H 4.095081 5.597758 7.127053 11.143316 2.797961 37 H 3.254700 6.442451 8.075803 10.160198 3.518627 38 H 3.834399 1.961061 4.113840 9.827164 1.955554 39 H 5.347047 3.625727 5.111928 11.681557 2.728455 40 H 7.614042 6.154000 6.004706 15.144909 4.741048 41 H 7.629609 5.393398 6.082982 14.133647 4.724232 42 H 6.426043 3.234617 2.151923 12.900367 4.065740 43 H 3.358675 7.394372 8.676479 7.746396 5.872578 44 H 7.147315 2.103850 2.153623 11.962198 5.031308 45 H 4.116105 8.300001 9.833672 5.634764 7.159919 46 H 2.483415 5.943255 8.066805 5.651180 4.948923 47 H 5.857921 9.723362 11.397620 3.499458 8.963656 48 H 4.868232 7.823906 9.929847 3.499747 7.337237 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.542165 2.549065 0.000000 14 C 1.539189 3.931407 3.091015 0.000000 15 C 1.512400 2.932316 3.901897 2.501710 0.000000 16 C 3.176364 3.130239 1.395667 3.833475 4.515038 17 C 3.587711 3.661032 1.399135 3.650964 4.950754 18 C 3.694994 4.496344 5.963457 4.307551 2.230914 19 C 4.454762 4.435650 2.456130 4.848310 5.850415 20 C 4.761848 4.831783 2.446743 4.699263 6.201428 21 C 4.965498 2.543996 3.742831 6.208888 5.466505 22 C 3.929360 4.627820 6.235381 4.774460 2.449227 23 C 5.083048 5.113899 2.797796 5.184612 6.549931 24 C 4.966567 5.625914 7.114047 5.368426 3.598101 25 C 5.710225 3.501785 4.359306 6.669239 6.190318 26 C 6.195933 6.740507 8.398055 6.653198 4.744405 27 C 5.260614 5.917361 7.161886 5.416516 4.145558 28 C 7.393081 7.880006 9.515225 7.733635 5.995321 29 C 6.626221 7.186372 8.439880 6.695078 5.532535 30 C 7.585631 8.082610 9.541341 7.758922 6.332632 31 C 8.961268 9.407103 10.846121 9.066897 7.743148 32 H 1.091227 2.833146 2.644939 2.146440 2.104160 33 H 2.799300 1.090356 3.484042 4.167258 2.589201 34 H 2.787648 1.087553 2.837185 4.263084 3.157662 35 H 2.178759 4.220657 3.557448 1.089210 2.780808 36 H 2.179333 4.272316 2.725278 1.091366 3.454388 37 H 2.166132 4.720635 4.033439 1.091926 2.712993 38 H 3.240788 2.429322 2.771535 3.813973 3.778976 39 H 3.785274 3.897098 2.135439 3.676064 4.990688 40 H 5.162020 5.118482 3.429884 5.619018 6.485059 41 H 5.641730 5.735245 3.428749 5.402858 7.056480 42 H 5.159012 2.881483 4.046168 6.487188 5.650055 43 H 4.959708 5.505298 7.232885 5.809147 3.506316 44 H 6.560204 4.485005 5.161287 7.392081 7.028373 45 H 6.377867 6.890390 8.647018 6.962352 4.872406 46 H 4.620861 5.352639 6.341280 4.655656 3.749171 47 H 8.326726 8.764540 10.487167 8.708222 6.886763 48 H 7.089906 7.633608 8.702355 7.018597 6.161614 16 17 18 19 20 16 C 0.000000 17 C 2.368573 0.000000 18 C 6.687612 6.884566 0.000000 19 C 1.385125 2.784620 8.044246 0.000000 20 C 2.755796 1.393039 8.215390 2.425397 0.000000 21 C 3.908945 4.436198 6.842620 4.698457 5.151677 22 C 6.692492 7.346093 1.372847 8.039453 8.606622 23 C 2.362241 2.383255 8.695358 1.384639 1.383728 24 C 7.974325 7.883479 1.474100 9.324892 9.249039 25 C 5.036682 4.496908 7.289140 5.741500 5.259043 26 C 9.174425 9.233622 2.513645 10.539316 10.596318 27 C 8.207007 7.700560 2.493174 9.510040 9.069453 28 C 10.381951 10.244969 3.785713 11.740843 11.621636 29 C 9.534842 8.882023 3.773330 10.823067 10.242582 30 C 10.551712 10.094873 4.284774 11.877828 11.468646 31 C 11.902046 11.321226 5.712914 13.215391 12.686995 32 H 2.756925 3.865394 4.311455 3.983998 4.833369 33 H 4.157909 4.518339 3.669531 5.493654 5.777648 34 H 2.911210 4.132604 4.833063 4.188347 5.131020 35 H 4.562807 3.853856 4.157120 5.574658 4.995086 36 H 3.365337 3.039789 5.375670 4.142649 3.870832 37 H 4.551076 4.656184 4.292261 5.509579 5.597182 38 H 4.063121 2.943983 4.994038 5.125330 4.268130 39 H 3.350798 1.081214 6.697082 3.865795 2.141208 40 H 2.152855 3.866298 8.685675 1.081740 3.410117 41 H 3.837992 2.163878 8.984599 3.400422 1.082250 42 H 3.848684 4.919738 7.107015 4.569010 5.517912 43 H 7.605447 8.382047 2.217494 8.940246 9.628168 44 H 5.925323 5.061540 7.995118 6.532412 5.737194 45 H 9.279237 9.605739 2.744754 10.645574 10.942290 46 H 7.469867 6.763232 2.688116 8.727734 8.119166 47 H 11.299964 11.264428 4.656337 12.667316 12.639836 48 H 9.887382 8.980329 4.638503 11.123260 10.309369 21 22 23 24 25 21 C 0.000000 22 C 6.888501 0.000000 23 C 5.241135 8.879782 0.000000 24 C 7.835417 2.540442 9.866561 0.000000 25 C 2.101791 7.698800 5.811536 7.983207 0.000000 26 C 8.843506 3.024418 11.158409 1.405696 9.066883 27 C 8.048037 3.785281 9.861794 1.404698 7.843119 28 C 9.889300 4.409150 12.278914 2.429896 9.900794 29 C 9.182603 4.965926 11.109004 2.430242 8.789168 30 C 10.050142 5.224402 12.264213 2.810766 9.780134 31 C 11.277506 6.628338 13.543834 4.238914 10.859169 32 H 5.018309 4.211217 4.849680 5.697437 6.111845 33 H 3.176046 3.866648 6.153984 4.705305 3.871820 34 H 2.648507 4.654224 5.121569 6.101548 4.151974 35 H 6.483966 4.918342 5.723292 4.969975 6.616151 36 H 6.263933 5.792071 4.326405 6.439294 6.714486 37 H 7.079936 4.621065 5.945608 5.357481 7.676115 38 H 3.728200 5.725568 5.169772 5.696955 3.201188 39 H 4.797335 7.348600 3.363876 7.529648 4.421313 40 H 5.207302 8.530196 2.161018 10.028880 6.484302 41 H 5.931060 9.478721 2.144715 9.924272 5.727627 42 H 1.078937 6.945995 5.339936 8.212881 3.158389 43 H 7.616143 1.078083 9.844871 2.947865 8.498662 44 H 3.144722 8.517893 6.418836 8.549022 1.079280 45 H 8.963998 2.724519 11.382417 2.165555 9.414733 46 H 7.489340 4.060456 8.979378 2.149575 7.176768 47 H 10.716271 5.062472 13.257226 3.409761 10.789539 48 H 9.534917 5.906478 11.279194 3.410271 8.918758 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789695 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415160 1.404440 1.402690 0.000000 31 C 3.720759 3.721631 2.454760 2.454131 1.428149 32 H 6.815086 6.165434 8.087809 7.547136 8.415659 33 H 5.763041 5.054163 6.877009 6.293237 7.113349 34 H 7.109227 6.593012 8.337230 7.900923 8.695220 35 H 6.318373 4.759018 7.264851 5.952370 7.114531 36 H 7.737401 6.421960 8.806574 7.671697 8.784944 37 H 6.531565 5.544633 7.631256 6.802475 7.756270 38 H 7.008086 5.389373 7.876481 6.471932 7.648862 39 H 8.911616 7.168090 9.816955 8.259265 9.532860 40 H 11.182921 10.322301 12.432193 11.661621 12.659388 41 H 11.298962 9.614852 12.253684 10.713534 11.993810 42 H 9.150193 8.585235 10.274343 9.773488 10.565811 43 H 2.913337 4.326981 4.249575 5.325185 5.300253 44 H 9.630109 8.262117 10.353038 9.088790 10.109652 45 H 1.082575 3.403463 2.127091 3.872071 3.387867 46 H 3.393812 1.081412 3.871095 2.141989 3.395650 47 H 2.144375 3.872411 1.082718 3.408535 2.159464 48 H 3.872487 2.146267 3.408736 1.082864 2.157667 31 32 33 34 35 31 C 0.000000 32 H 9.816989 0.000000 33 H 8.432807 3.253849 0.000000 34 H 10.057769 2.633268 1.772238 0.000000 35 H 8.357538 3.059345 4.297150 4.779080 0.000000 36 H 10.069003 2.486537 4.740947 4.553220 1.773423 37 H 9.066792 2.469901 4.858864 4.900199 1.770892 38 H 8.820383 4.055179 2.622224 3.477487 3.515565 39 H 10.691405 4.329170 4.565858 4.595384 3.562156 40 H 14.022987 4.508401 6.167389 4.669250 6.441653 41 H 13.151669 5.808522 6.629618 6.127459 5.550033 42 H 11.837882 4.987595 3.553385 2.549491 6.917395 43 H 6.633274 5.139327 4.708637 5.434649 5.971216 44 H 11.092944 7.044795 4.769796 5.203313 7.220137 45 H 4.579938 6.842284 5.928185 7.099070 6.787344 46 H 4.593436 5.613955 4.610072 6.123135 3.889709 47 H 2.678527 8.958447 7.742459 9.155996 8.286550 48 H 2.677726 8.078448 6.804364 8.441367 6.156668 36 37 38 39 40 36 H 0.000000 37 H 1.768168 0.000000 38 H 4.039484 4.840992 0.000000 39 H 3.208539 4.735945 2.458097 0.000000 40 H 4.937638 6.150291 6.101613 4.947470 0.000000 41 H 4.539305 6.300699 4.810440 2.486318 4.298410 42 H 6.526338 7.258659 4.554918 5.455370 4.866647 43 H 6.819425 5.575171 6.721861 8.407574 9.361769 44 H 7.411650 8.429923 3.728783 4.825095 7.310348 45 H 8.045242 6.757759 7.507380 9.395600 11.200091 46 H 5.595487 4.922500 4.518294 6.172261 9.593519 47 H 9.790213 8.550002 8.890996 10.864506 13.319538 48 H 7.917440 7.203797 6.580079 8.251858 12.019822 41 42 43 44 45 41 H 0.000000 42 H 6.386312 0.000000 43 H 10.520071 7.598621 0.000000 44 H 6.026362 4.172236 9.319302 0.000000 45 H 11.716431 9.147687 2.246055 10.058734 0.000000 46 H 8.615077 8.091162 4.808024 7.571549 4.298886 47 H 13.294944 11.052179 4.691068 11.247630 2.446170 48 H 10.677702 10.213850 6.346009 9.104508 4.954915 46 47 48 46 H 0.000000 47 H 4.953812 0.000000 48 H 2.469839 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2682435 0.0616076 0.0586995 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 3071.5236550705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000436 0.000155 -0.000201 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1638 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3084 358. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82462700 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000024327 0.000013511 0.000007354 2 9 0.000003205 -0.000006235 -0.000003493 3 9 -0.000005314 0.000031203 0.000007927 4 8 0.000238343 0.000035073 0.000152459 5 7 0.000732822 0.000498992 0.000477548 6 7 -0.000002292 -0.000009188 -0.000010244 7 7 0.000062011 0.000044432 0.000043084 8 7 -0.000037992 -0.000026086 -0.000022393 9 7 -0.016959031 -0.005324255 0.007505664 10 6 -0.000273836 -0.000088719 0.000121505 11 6 -0.000011339 0.000109775 -0.000111427 12 6 -0.000294757 -0.000217196 -0.000207978 13 6 0.000010807 -0.000020415 -0.000014680 14 6 0.000023276 -0.000023423 0.000019048 15 6 0.000022297 -0.000063506 -0.000003128 16 6 0.000001669 -0.000013710 0.000001060 17 6 -0.000006979 0.000044929 0.000014693 18 6 0.000009272 0.000047838 -0.000021899 19 6 -0.000010533 0.000047947 0.000012047 20 6 0.000019797 -0.000081061 -0.000020871 21 6 -0.000507436 -0.000348573 -0.000326574 22 6 -0.000031994 0.000096384 0.000044278 23 6 -0.000000450 -0.000003878 -0.000001637 24 6 -0.000039714 -0.000159075 -0.000005767 25 6 -0.000043920 -0.000028612 -0.000022742 26 6 0.000106686 0.000036972 0.000000029 27 6 0.000050980 0.000143897 -0.000045926 28 6 -0.000024021 -0.000102730 0.000247804 29 6 -0.000230162 -0.000012601 -0.000147164 30 6 0.000509397 0.000160866 -0.000220441 31 6 0.016539200 0.005200878 -0.007319684 32 1 0.000049547 -0.000065269 0.000002376 33 1 0.000030028 -0.000031975 -0.000168621 34 1 0.000122233 0.000093352 0.000098021 35 1 0.000013293 -0.000007980 0.000003823 36 1 0.000005315 0.000038863 -0.000030621 37 1 -0.000034650 -0.000011093 0.000007265 38 1 -0.000177845 -0.000039382 -0.000122483 39 1 -0.000011800 0.000036515 0.000005583 40 1 0.000005721 -0.000024732 -0.000006313 41 1 -0.000002662 0.000012588 0.000003116 42 1 0.000099423 0.000063061 0.000069995 43 1 0.000013060 -0.000060802 -0.000012272 44 1 0.000008232 0.000005837 0.000009218 45 1 0.000005490 0.000033214 0.000001761 46 1 0.000015285 -0.000036109 -0.000016897 47 1 -0.000012286 0.000012325 -0.000002400 48 1 -0.000002702 -0.000001845 0.000009993 ------------------------------------------------------------------- Cartesian Forces: Max 0.016959031 RMS 0.002250142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295343 RMS 0.001197894 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 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)= 0.00315539 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33058 0.00002 0.00000 0.00004 0.00004 3.33062 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R4 2.56432 -0.00000 0.00000 -0.00001 -0.00001 2.56431 R5 2.68110 0.00000 0.00000 0.00001 0.00001 2.68111 R6 1.84204 0.00000 0.00000 0.00000 0.00000 1.84205 R7 2.57203 0.00000 0.00000 0.00000 0.00000 2.57204 R8 2.75967 -0.00001 0.00000 -0.00001 -0.00001 2.75966 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56646 -0.00000 0.00000 -0.00000 -0.00000 2.56646 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97165 -0.00001 0.00000 -0.00002 -0.00002 2.97162 R17 2.93561 0.00000 0.00000 0.00001 0.00001 2.93562 R18 2.91830 -0.00001 0.00000 -0.00002 -0.00002 2.91828 R19 2.90865 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85802 -0.00000 0.00000 -0.00001 -0.00001 2.85802 R21 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R22 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R23 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R28 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R29 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88738 0.00000 0.00000 0.00001 0.00001 1.88739 A3 2.10659 0.00001 0.00000 0.00002 0.00002 2.10661 A4 1.90552 0.00000 0.00000 0.00000 0.00000 1.90552 A5 2.27024 -0.00000 0.00000 -0.00000 -0.00000 2.27024 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79840 -0.00000 0.00000 -0.00001 -0.00001 1.79839 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87220 -0.00002 0.00000 -0.00005 -0.00005 1.87216 A10 1.90450 -0.00002 0.00000 -0.00005 -0.00005 1.90445 A11 1.92483 0.00001 0.00000 0.00002 0.00002 1.92485 A12 1.92090 0.00001 0.00000 0.00004 0.00004 1.92094 A13 1.90757 0.00001 0.00000 0.00002 0.00002 1.90759 A14 1.93290 0.00001 0.00000 0.00001 0.00001 1.93291 A15 1.94976 0.00001 0.00000 0.00003 0.00003 1.94979 A16 1.98300 0.00000 0.00000 0.00001 0.00001 1.98301 A17 1.85280 0.00001 0.00000 0.00001 0.00001 1.85282 A18 1.92209 0.00001 0.00000 0.00001 0.00001 1.92210 A19 1.88786 -0.00001 0.00000 -0.00003 -0.00003 1.88783 A20 1.86254 -0.00002 0.00000 -0.00004 -0.00004 1.86249 A21 1.96175 -0.00001 0.00000 -0.00001 -0.00001 1.96173 A22 1.88725 0.00001 0.00000 0.00002 0.00002 1.88727 A23 1.87055 -0.00001 0.00000 -0.00001 -0.00001 1.87054 A24 1.89934 -0.00001 0.00000 -0.00002 -0.00002 1.89932 A25 1.94228 0.00001 0.00000 0.00003 0.00003 1.94231 A26 1.90109 -0.00000 0.00000 -0.00001 -0.00001 1.90108 A27 2.15189 -0.00001 0.00000 -0.00002 -0.00002 2.15187 A28 2.10876 0.00001 0.00000 0.00002 0.00002 2.10878 A29 2.02248 0.00000 0.00000 0.00000 0.00000 2.02249 A30 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A31 1.93264 -0.00001 0.00000 -0.00001 -0.00001 1.93263 A32 1.91387 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89954 -0.00001 0.00000 -0.00002 -0.00002 1.89952 A34 1.89484 0.00001 0.00000 0.00001 0.00001 1.89486 A35 1.88784 0.00000 0.00000 0.00001 0.00001 1.88785 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A38 2.20512 -0.00001 0.00000 -0.00001 -0.00001 2.20510 A39 2.08538 -0.00000 0.00000 -0.00001 -0.00001 2.08537 A40 2.03232 0.00000 0.00000 0.00001 0.00001 2.03233 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13619 -0.00000 0.00000 -0.00000 -0.00000 2.13619 A43 2.06440 0.00001 0.00000 0.00001 0.00001 2.06441 A44 2.08256 -0.00000 0.00000 -0.00001 -0.00001 2.08255 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20436 -0.00001 0.00000 -0.00002 -0.00002 2.20434 A48 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11867 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13547 0.00000 0.00000 0.00000 0.00000 2.13547 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99611 0.00000 0.00000 0.00000 0.00000 1.99612 A67 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10198 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09666 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09792 A84 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14124 A85 3.14120 0.00001 0.00000 0.00002 0.00002 3.14123 D1 0.00920 0.00001 0.00000 0.00003 0.00003 0.00923 D2 3.11134 0.00003 0.00000 0.00008 0.00008 3.11143 D3 -0.00471 -0.00002 0.00000 -0.00004 -0.00004 -0.00475 D4 3.13590 0.00003 0.00000 0.00009 0.00009 3.13599 D5 -2.77555 -0.00013 0.00000 -0.00032 -0.00032 -2.77587 D6 -0.69503 -0.00013 0.00000 -0.00033 -0.00033 -0.69536 D7 1.43183 -0.00013 0.00000 -0.00034 -0.00034 1.43149 D8 -3.11047 -0.00015 0.00000 -0.00038 -0.00038 -3.11085 D9 -0.00843 0.00003 0.00000 0.00007 0.00007 -0.00836 D10 -0.98360 -0.00006 0.00000 -0.00015 -0.00015 -0.98375 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0.00000 0.00002 0.00002 1.11463 D48 -3.10105 -0.00001 0.00000 -0.00003 -0.00003 -3.10107 D49 0.05165 -0.00003 0.00000 -0.00008 -0.00008 0.05157 D50 1.12802 0.00000 0.00000 0.00000 0.00000 1.12802 D51 -2.00247 -0.00002 0.00000 -0.00005 -0.00005 -2.00253 D52 -0.99108 -0.00003 0.00000 -0.00007 -0.00007 -0.99115 D53 2.16162 -0.00005 0.00000 -0.00012 -0.00012 2.16149 D54 1.11883 0.00002 0.00000 0.00005 0.00005 1.11888 D55 -0.99089 0.00003 0.00000 0.00008 0.00008 -0.99080 D56 -3.07283 0.00003 0.00000 0.00008 0.00008 -3.07275 D57 -1.10200 0.00000 0.00000 0.00000 0.00000 -1.10200 D58 3.07146 0.00001 0.00000 0.00003 0.00003 3.07150 D59 0.98953 0.00001 0.00000 0.00003 0.00003 0.98955 D60 -3.13136 0.00002 0.00000 0.00006 0.00006 -3.13129 D61 1.04211 0.00004 0.00000 0.00010 0.00010 1.04221 D62 -1.03983 0.00003 0.00000 0.00009 0.00009 -1.03974 D63 1.93018 -0.00005 0.00000 -0.00012 -0.00012 1.93006 D64 -1.25640 -0.00002 0.00000 -0.00006 -0.00006 -1.25646 D65 -2.15078 -0.00002 0.00000 -0.00006 -0.00006 -2.15085 D66 0.94582 0.00000 0.00000 0.00000 0.00000 0.94582 D67 -0.10563 -0.00005 0.00000 -0.00012 -0.00012 -0.10575 D68 2.99097 -0.00002 0.00000 -0.00005 -0.00005 2.99092 D69 0.00656 -0.00002 0.00000 -0.00005 -0.00005 0.00651 D70 -3.13442 -0.00003 0.00000 -0.00007 -0.00007 -3.13449 D71 3.13755 0.00000 0.00000 0.00000 0.00000 3.13756 D72 -0.00343 -0.00001 0.00000 -0.00002 -0.00002 -0.00345 D73 3.13500 0.00001 0.00000 0.00002 0.00002 3.13502 D74 0.00253 -0.00000 0.00000 -0.00001 -0.00001 0.00252 D75 0.00372 -0.00001 0.00000 -0.00003 -0.00003 0.00369 D76 -3.12875 -0.00002 0.00000 -0.00006 -0.00006 -3.12881 D77 -3.13959 0.00000 0.00000 0.00001 0.00001 -3.13959 D78 0.00278 -0.00001 0.00000 -0.00002 -0.00002 0.00276 D79 0.00141 0.00001 0.00000 0.00003 0.00003 0.00143 D80 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00206 0.00002 0.00000 0.00006 0.00006 -0.00199 D82 -3.14009 -0.00001 0.00000 -0.00003 -0.00003 -3.14012 D83 3.13032 0.00004 0.00000 0.00009 0.00009 3.13041 D84 -0.00772 0.00000 0.00000 0.00001 0.00001 -0.00771 D85 -0.00025 0.00002 0.00000 0.00005 0.00005 -0.00020 D86 -3.14075 -0.00004 0.00000 -0.00010 -0.00010 -3.14084 D87 -3.14065 0.00003 0.00000 0.00007 0.00007 -3.14058 D88 0.00203 -0.00003 0.00000 -0.00007 -0.00007 0.00196 D89 -3.10177 -0.00003 0.00000 -0.00008 -0.00008 -3.10185 D90 0.03891 -0.00000 0.00000 -0.00001 -0.00001 0.03890 D91 0.03858 -0.00004 0.00000 -0.00011 -0.00011 0.03848 D92 -3.10392 -0.00001 0.00000 -0.00003 -0.00003 -3.10395 D93 3.14119 0.00002 0.00000 0.00004 0.00004 3.14123 D94 0.00051 0.00000 0.00000 0.00001 0.00001 0.00052 D95 -0.00119 0.00003 0.00000 0.00007 0.00007 -0.00112 D96 3.14131 0.00001 0.00000 0.00003 0.00003 3.14135 D97 -3.14086 -0.00003 0.00000 -0.00009 -0.00009 -3.14094 D98 -0.00018 -0.00002 0.00000 -0.00005 -0.00005 -0.00023 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13789 0.00001 0.00000 0.00004 0.00004 3.13793 D101 -3.14088 0.00001 0.00000 0.00003 0.00003 -3.14085 D102 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D103 0.00161 -0.00002 0.00000 -0.00005 -0.00005 0.00157 D104 -3.13669 -0.00003 0.00000 -0.00008 -0.00008 -3.13677 D105 3.14120 -0.00001 0.00000 -0.00002 -0.00002 3.14118 D106 0.00086 -0.00004 0.00000 -0.00009 -0.00009 0.00077 D107 -0.00127 0.00002 0.00000 0.00006 0.00006 -0.00122 D108 3.14157 -0.00001 0.00000 -0.00002 -0.00002 3.14155 D109 -0.00095 0.00001 0.00000 0.00002 0.00002 -0.00094 D110 -3.14068 -0.00001 0.00000 -0.00001 -0.00001 -3.14069 D111 3.13742 0.00002 0.00000 0.00005 0.00005 3.13746 D112 -0.00231 0.00001 0.00000 0.00002 0.00002 -0.00229 D113 0.00028 -0.00001 0.00000 -0.00003 -0.00003 0.00025 D114 -3.14072 -0.00001 0.00000 -0.00003 -0.00003 -3.14076 D115 3.14061 0.00002 0.00000 0.00004 0.00004 3.14065 D116 -0.00039 0.00002 0.00000 0.00004 0.00004 -0.00035 D117 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13965 0.00001 0.00000 0.00004 0.00004 3.13968 D120 -0.00222 0.00001 0.00000 0.00003 0.00003 -0.00219 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14090 0.00000 0.00000 0.00001 0.00001 -3.14089 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044529 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.139932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749221 -1.720875 2.547824 2 9 0 -3.587566 -1.146640 1.744411 3 9 0 -7.060254 -1.212367 -1.410066 4 8 0 -0.922842 0.299384 -1.308062 5 7 0 -2.146634 2.078209 0.709255 6 7 0 1.557715 -1.009652 0.216088 7 7 0 -1.847563 2.794896 -0.408515 8 7 0 -3.399999 3.874505 0.818157 9 7 0 8.694376 0.913488 -1.609745 10 6 0 -1.591807 -0.203683 -0.162485 11 6 0 -0.891374 -1.555494 0.230969 12 6 0 -1.458459 0.822525 0.996121 13 6 0 -3.077526 -0.473913 -0.485650 14 6 0 -0.815008 -2.525502 -0.961656 15 6 0 0.480200 -1.372042 0.841275 16 6 0 -3.996877 -0.929112 0.460645 17 6 0 -3.576554 -0.281186 -1.778478 18 6 0 2.665016 -0.969337 1.044007 19 6 0 -5.330450 -1.184356 0.186784 20 6 0 -4.908459 -0.522070 -2.107962 21 6 0 -3.070391 2.743031 1.426480 22 6 0 2.412312 -1.324841 2.345739 23 6 0 -5.758655 -0.970201 -1.112447 24 6 0 3.969043 -0.567373 0.486624 25 6 0 -2.628751 3.857989 -0.299597 26 6 0 5.133659 -0.555508 1.273890 27 6 0 4.068483 -0.185116 -0.861498 28 6 0 6.353685 -0.174887 0.739003 29 6 0 5.284524 0.197493 -1.408215 30 6 0 6.438553 0.205758 -0.610462 31 6 0 7.693066 0.599218 -1.166457 32 1 0 -1.518606 -2.010056 0.999560 33 1 0 -0.401864 1.042430 1.151435 34 1 0 -1.876816 0.430950 1.920471 35 1 0 -0.188049 -2.117134 -1.753195 36 1 0 -1.810015 -2.720354 -1.365477 37 1 0 -0.387933 -3.475976 -0.635303 38 1 0 -1.100018 1.256086 -1.367247 39 1 0 -2.894665 0.059380 -2.545334 40 1 0 -6.001722 -1.534653 0.959343 41 1 0 -5.276911 -0.368765 -3.113947 42 1 0 -3.466423 2.375018 2.360199 43 1 0 3.090856 -1.375881 3.181946 44 1 0 -2.637458 4.637779 -1.045719 45 1 0 5.094558 -0.848306 2.315374 46 1 0 3.179220 -0.190391 -1.476826 47 1 0 7.241647 -0.171940 1.358487 48 1 0 5.345115 0.490289 -2.448965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447802 0.000000 3 F 8.769913 4.691972 0.000000 4 O 4.663164 4.302247 6.321679 0.000000 5 N 5.118531 3.680690 6.281964 2.954904 0.000000 6 N 2.568364 5.369214 8.772393 3.192142 4.847711 7 N 5.989609 4.816472 6.650820 2.809248 1.361063 8 N 7.177469 5.109307 6.651218 4.841344 2.193049 9 N 9.346162 12.897310 15.898664 9.641526 11.147280 10 C 3.889480 2.916929 5.698931 1.418780 2.504955 11 C 2.843716 3.118833 6.392638 2.410431 3.874047 12 C 3.708169 2.995103 6.427335 2.422772 1.460349 13 C 5.039928 2.384507 4.154754 2.432491 2.967774 14 C 3.925645 4.112315 6.397538 2.848088 5.075365 15 C 1.762488 4.172910 7.870990 3.062979 4.338424 16 C 5.244869 1.364884 3.600565 3.753294 3.539659 17 C 6.285056 3.627655 3.624775 2.756907 3.714867 18 C 2.548832 6.294186 10.033066 4.473769 5.705399 19 C 6.544063 2.337791 2.354344 4.884983 4.588463 20 C 7.424475 4.120148 2.365120 4.147261 4.725023 21 C 5.981079 3.936761 6.293661 4.249835 1.345260 22 C 1.721497 6.032569 10.190595 5.206882 5.919698 23 C 7.504236 3.592548 1.356975 5.003519 5.065383 24 C 3.993290 7.682442 11.209765 5.282301 6.667096 25 C 7.116335 5.490319 6.824944 4.073181 2.101865 26 C 4.712142 8.753890 12.503063 6.639165 7.762599 27 C 4.999953 8.144346 11.189502 5.034628 6.798352 28 C 6.088673 10.039105 13.624560 7.573854 8.793905 29 C 6.316594 9.511032 12.425026 6.209010 7.952540 30 C 6.786397 10.387371 13.596626 7.394968 8.885560 31 C 8.209488 11.780230 14.866124 8.622286 10.125483 32 H 2.761120 2.362390 6.095283 3.318670 4.146398 33 H 3.303143 3.910542 7.481948 2.621576 2.076676 34 H 3.452535 2.333763 6.376597 3.369095 2.062355 35 H 4.419758 4.973110 6.939997 2.564688 5.244104 36 H 4.781482 3.912502 5.462694 3.147887 5.238706 37 H 3.808647 4.618062 7.088304 3.871960 5.979117 38 H 5.254499 4.652246 6.451318 0.974768 2.466405 39 H 6.510566 4.509601 4.500923 2.340198 3.902252 40 H 6.937808 2.568079 2.615045 5.856606 5.289330 41 H 8.378432 5.202174 2.606758 4.760836 5.513909 42 H 5.880749 3.577142 6.324543 4.922825 2.134374 43 H 2.450385 6.835231 11.142637 6.251116 6.743608 44 H 8.050815 6.492074 7.342893 4.672302 3.142012 45 H 4.438171 8.705991 12.718132 7.117273 7.973642 46 H 4.944197 7.555142 10.290565 4.134643 6.187910 47 H 6.779773 10.879836 14.604512 8.601832 9.675976 48 H 7.139985 10.002836 12.564694 6.373805 8.283849 6 7 8 9 10 6 N 0.000000 7 N 5.143990 0.000000 8 N 6.985443 2.253961 0.000000 9 N 7.613413 10.775673 12.686065 0.000000 10 C 3.272979 3.019506 4.567586 10.447401 0.000000 11 C 2.509224 4.499903 6.010232 10.068302 1.572516 12 C 3.614227 2.452478 3.621578 10.482313 1.553465 13 C 4.718571 3.493403 4.551114 11.906559 1.544286 14 C 3.051999 5.447822 7.128114 10.132871 2.575448 15 C 1.297392 4.933946 6.525545 8.871518 2.581823 16 C 5.560557 4.386710 4.853742 12.990366 2.588224 17 C 5.556049 3.785299 4.903412 12.330103 2.560598 18 C 1.383181 6.053316 7.765193 6.851322 4.490255 19 C 6.890443 5.321591 5.451362 14.294202 3.880871 20 C 6.888422 4.822807 5.492494 13.687446 3.858294 21 C 6.080052 2.205721 1.326248 12.287214 3.659801 22 C 2.316267 6.534882 7.946677 7.753729 4.856042 23 C 7.436118 5.474315 5.723781 14.583748 4.341959 24 C 2.466434 6.777833 8.610632 5.377405 5.610406 25 C 6.440991 1.323739 1.358113 11.772841 4.194191 26 C 3.756669 7.924212 9.625800 4.811654 6.886134 27 C 2.853945 6.639673 8.664871 4.813075 5.703319 28 C 4.896080 8.797549 10.561165 3.489987 7.996521 29 C 4.240833 7.655884 9.690103 3.490036 6.999765 30 C 5.097350 8.683555 10.597065 2.566746 8.053261 31 C 6.491719 9.819321 11.735514 1.139251 9.373445 32 H 3.328422 5.017814 6.180664 10.938948 2.149114 33 H 2.987619 2.755834 4.137697 9.506963 2.166829 34 H 4.095884 3.318625 3.923424 11.155509 2.196064 35 H 2.855221 5.356322 7.268302 9.386305 2.856955 36 H 4.095053 5.597783 7.126604 11.117856 2.797935 37 H 3.254715 6.442498 8.075560 10.134361 3.518632 38 H 3.834588 1.961103 4.113639 9.803384 1.955564 39 H 5.347146 3.625668 5.111126 11.658075 2.728481 40 H 7.614010 6.154109 6.003988 15.118495 4.741026 41 H 7.629678 5.393379 6.081905 14.110410 4.724232 42 H 6.426132 3.234622 2.151921 12.875619 4.065442 43 H 3.358714 7.394239 8.676708 7.720165 5.872529 44 H 7.147384 2.103849 2.153622 11.941480 5.031227 45 H 4.116101 8.299730 9.833825 5.609739 7.159804 46 H 2.483228 5.943213 8.066998 5.626114 4.948775 47 H 5.857808 9.723073 11.397821 3.478358 8.963497 48 H 4.867928 7.823635 9.929956 3.478640 7.336925 11 12 13 14 15 11 C 0.000000 12 C 2.561644 0.000000 13 C 2.542169 2.549073 0.000000 14 C 1.539188 3.931438 3.091049 0.000000 15 C 1.512397 2.932320 3.901895 2.501718 0.000000 16 C 3.176359 3.130261 1.395667 3.833496 4.515007 17 C 3.587747 3.660998 1.399135 3.651066 4.950791 18 C 3.694932 4.496233 5.963395 4.307540 2.230850 19 C 4.454783 4.435641 2.456128 4.848381 5.850405 20 C 4.761884 4.831746 2.446739 4.699372 6.201460 21 C 4.965348 2.543987 3.742327 6.208653 5.466533 22 C 3.929350 4.627690 6.235316 4.774520 2.449223 23 C 5.083086 5.113865 2.797791 5.184723 6.549949 24 C 4.966426 5.625760 7.113943 5.368326 3.597957 25 C 5.710147 3.501787 4.359058 6.669104 6.190347 26 C 6.195859 6.740337 8.397987 6.653208 4.744318 27 C 5.260380 5.917193 7.161711 5.416265 4.145359 28 C 7.392906 7.879755 9.515090 7.733550 5.995120 29 C 6.625829 7.186051 8.439538 6.694656 5.532195 30 C 7.585370 8.082346 9.541137 7.758690 6.332374 31 C 8.960368 9.406222 10.845310 9.066044 7.742241 32 H 1.091229 2.833222 2.644961 2.146416 2.104125 33 H 2.799301 1.090354 3.484036 4.167251 2.589192 34 H 2.787737 1.087555 2.837234 4.263180 3.157684 35 H 2.178764 4.220697 3.557517 1.089210 2.780827 36 H 2.179321 4.272322 2.725285 1.091365 3.454387 37 H 2.166132 4.720666 4.033447 1.091925 2.713020 38 H 3.240803 2.429396 2.771397 3.813940 3.779116 39 H 3.785347 3.897048 2.135448 3.676224 4.990772 40 H 5.162036 5.118484 3.429882 5.619076 6.485036 41 H 5.641784 5.735190 3.428746 5.403004 7.056534 42 H 5.158820 2.881469 4.045553 6.486896 5.650082 43 H 4.959706 5.505188 7.232824 5.809203 3.506320 44 H 6.560135 4.485009 5.161078 7.391954 7.028406 45 H 6.377792 6.890148 8.646898 6.962390 4.872326 46 H 4.620585 5.352526 6.341111 4.655320 3.748947 47 H 8.326557 8.764252 10.487009 8.708158 6.886575 48 H 7.089504 7.633323 8.702021 7.018134 6.161279 16 17 18 19 20 16 C 0.000000 17 C 2.368576 0.000000 18 C 6.687507 6.884560 0.000000 19 C 1.385123 2.784623 8.044162 0.000000 20 C 2.755795 1.393039 8.215381 2.425399 0.000000 21 C 3.908432 4.435521 6.842722 4.697774 5.150889 22 C 6.692375 7.346080 1.372861 8.039352 8.606601 23 C 2.362239 2.383256 8.695317 1.384639 1.383729 24 C 7.974171 7.883439 1.474021 9.324759 9.248998 25 C 5.036474 4.496464 7.289192 5.741166 5.258533 26 C 9.174292 9.233634 2.513622 10.539204 10.596328 27 C 8.206804 7.700433 2.493126 9.509854 9.069327 28 C 10.381738 10.244933 3.785560 11.740656 11.621603 29 C 9.534479 8.881719 3.773157 10.822717 10.242282 30 C 10.551465 10.094738 4.284589 11.877603 11.468519 31 C 11.901178 11.320513 5.712076 13.214551 12.686298 32 H 2.756937 3.865442 4.311353 3.984036 4.833416 33 H 4.157918 4.518296 3.669401 5.493640 5.777606 34 H 2.911274 4.132611 4.832932 4.188373 5.131021 35 H 4.562857 3.853999 4.157133 5.574755 4.995234 36 H 3.365359 3.039864 5.375647 4.142737 3.870930 37 H 4.551055 4.656269 4.292297 5.509612 5.597271 38 H 4.063012 2.943730 4.994210 5.125165 4.267871 39 H 3.350806 1.081215 6.697140 3.865799 2.141202 40 H 2.152854 3.866301 8.685568 1.081739 3.410119 41 H 3.837992 2.163876 8.984624 3.400424 1.082250 42 H 3.847981 4.918963 7.107153 4.568093 5.516978 43 H 7.605330 8.382036 2.217521 8.940139 9.628145 44 H 5.925151 5.061131 7.995182 6.532114 5.736710 45 H 9.279048 9.605697 2.744758 10.645403 10.942243 46 H 7.469664 6.763115 2.688078 8.727546 8.119046 47 H 11.299728 11.264367 4.656210 12.667103 12.639776 48 H 9.887029 8.980028 4.638351 11.122918 10.309071 21 22 23 24 25 21 C 0.000000 22 C 6.888588 0.000000 23 C 5.240325 8.879726 0.000000 24 C 7.835542 2.540370 9.866479 0.000000 25 C 2.101789 7.698821 5.811062 7.983286 0.000000 26 C 8.843645 3.024312 11.158364 1.405795 9.066963 27 C 8.048130 3.785268 9.861642 1.404793 7.843174 28 C 9.889392 4.408903 12.278811 2.429869 9.900856 29 C 9.182585 4.965811 11.108682 2.430211 8.789095 30 C 10.050219 5.224221 12.264044 2.810660 9.780155 31 C 11.277023 6.627510 13.543072 4.238155 10.858681 32 H 5.018180 4.211155 4.849732 5.697256 6.111807 33 H 3.176275 3.866513 6.153946 4.705132 3.871936 34 H 2.648464 4.654060 5.121571 6.101363 4.151952 35 H 6.483782 4.918421 5.723432 4.969905 6.616047 36 H 6.263557 5.792118 4.326526 6.439186 6.714241 37 H 7.079730 4.621186 5.945691 5.357418 7.676002 38 H 3.728040 5.725723 5.169543 5.697124 3.201063 39 H 4.796683 7.348651 3.363873 7.529679 4.420800 40 H 5.206678 8.530069 2.161019 10.028720 6.484014 41 H 5.930217 9.478734 2.144715 9.924274 5.727020 42 H 1.078937 6.946128 5.338922 8.213045 3.158387 43 H 7.616302 1.078086 9.844808 2.947822 8.498732 44 H 3.144720 8.517922 6.418392 8.549125 1.079280 45 H 8.964051 2.724417 11.382313 2.165649 9.414711 46 H 7.489445 4.060435 8.979226 2.149667 7.176893 47 H 10.716333 5.062245 13.257096 3.409758 10.789548 48 H 9.534917 5.906371 11.278875 3.410265 8.918729 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385439 2.789957 0.000000 29 C 2.789885 1.387100 2.427409 0.000000 30 C 2.415173 2.415168 1.404688 1.402947 0.000000 31 C 3.720115 3.720992 2.454375 2.453753 1.427496 32 H 6.814953 6.165185 8.087565 7.546737 8.415366 33 H 5.762848 5.053986 6.876730 6.292912 7.113060 34 H 7.109003 6.592835 8.336910 7.900598 8.694924 35 H 6.318424 4.758768 7.264823 5.951938 7.114318 36 H 7.737404 6.421695 8.806489 7.671255 8.784706 37 H 6.531625 5.544417 7.631207 6.802098 7.756074 38 H 7.008295 5.389457 7.876653 6.471838 7.648919 39 H 8.911708 7.168020 9.817012 8.259010 9.532791 40 H 11.182770 10.322099 12.431958 11.661261 12.659137 41 H 11.299024 9.614761 12.253717 10.713267 11.993732 42 H 9.150380 8.585361 10.274474 9.773517 10.565939 43 H 2.913199 4.327022 4.249283 5.325153 5.300096 44 H 9.630216 8.262196 10.353146 9.088748 10.109710 45 H 1.082566 3.403699 2.126933 3.872324 3.387904 46 H 3.394050 1.081408 3.871352 2.141837 3.395699 47 H 2.144271 3.872658 1.082703 3.409024 2.159717 48 H 3.872732 2.146162 3.409224 1.082849 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.816050 0.000000 33 H 8.431901 3.253898 0.000000 34 H 10.056843 2.633420 1.772232 0.000000 35 H 8.356722 3.059332 4.297143 4.779173 0.000000 36 H 10.068154 2.486533 4.740916 4.553311 1.773408 37 H 9.065973 2.469842 4.858870 4.900288 1.770900 38 H 8.819871 4.055203 2.622370 3.477550 3.515573 39 H 10.690780 4.329247 4.565801 4.595378 3.562368 40 H 14.022112 4.508431 6.167386 4.669283 6.441734 41 H 13.151046 5.808583 6.629557 6.127442 5.550222 42 H 11.837439 4.987405 3.553649 2.549434 6.917166 43 H 6.632492 5.139273 4.708535 5.434494 5.971289 44 H 11.092532 7.044764 4.769894 5.203294 7.220040 45 H 4.579380 6.842146 5.927925 7.098768 6.787423 46 H 4.592888 5.613666 4.609965 6.123006 3.889372 47 H 2.678396 8.958210 7.742147 9.155637 8.286539 48 H 2.677604 8.078039 6.804081 8.441077 6.156188 36 37 38 39 40 36 H 0.000000 37 H 1.768173 0.000000 38 H 4.039328 4.840993 0.000000 39 H 3.208652 4.736102 2.457794 0.000000 40 H 4.937720 6.150306 6.101470 4.947474 0.000000 41 H 4.539437 6.300837 4.810149 2.486307 4.298411 42 H 6.525885 7.258393 4.554748 5.454662 4.865764 43 H 6.819473 5.575281 6.722041 8.407626 9.361632 44 H 7.411412 8.429817 3.728666 4.824597 7.310092 45 H 8.045269 6.757873 7.507525 9.395640 11.199880 46 H 5.595139 4.922175 4.518427 6.172210 9.593313 47 H 9.790147 8.549991 8.891134 10.864536 13.319276 48 H 7.916948 7.203365 6.579993 8.251602 12.019470 41 42 43 44 45 41 H 0.000000 42 H 6.385333 0.000000 43 H 10.520080 7.598844 0.000000 44 H 6.025758 4.172234 9.319380 0.000000 45 H 11.716435 9.147799 2.245907 10.058734 0.000000 46 H 8.614995 8.091271 4.808051 7.571712 4.299087 47 H 13.294950 11.052294 4.690793 11.247681 2.446037 48 H 10.677435 10.213886 6.345977 9.104518 4.955153 46 47 48 46 H 0.000000 47 H 4.954054 0.000000 48 H 2.469713 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683867 0.0616563 0.0587446 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 3072.4306675117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000408 -0.000160 0.000230 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3551 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3405 3188. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82407907 A.U. after 12 cycles NFock= 12 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 -0.000064261 0.000003085 -0.000012744 2 9 0.000000972 -0.000005850 -0.000002666 3 9 -0.000009276 0.000028183 0.000006333 4 8 0.000227024 0.000040777 0.000141384 5 7 0.000720374 0.000495581 0.000472323 6 7 0.000013666 -0.000013771 0.000013917 7 7 0.000059688 0.000044946 0.000045950 8 7 -0.000038641 -0.000021222 -0.000024165 9 7 0.037811128 0.011864743 -0.016742520 10 6 -0.000262661 -0.000094149 0.000116845 11 6 -0.000007341 0.000099374 -0.000096450 12 6 -0.000291372 -0.000221218 -0.000201854 13 6 0.000011100 -0.000014992 -0.000014313 14 6 0.000014699 -0.000013983 0.000015889 15 6 -0.000035891 -0.000084112 0.000051643 16 6 0.000004114 -0.000013390 -0.000000029 17 6 -0.000007599 0.000043836 0.000015814 18 6 -0.000042450 0.000013197 0.000076932 19 6 -0.000011144 0.000044943 0.000011048 20 6 0.000016920 -0.000076366 -0.000019535 21 6 -0.000497067 -0.000347370 -0.000324758 22 6 0.000001934 0.000113818 -0.000025169 23 6 0.000002608 -0.000002164 -0.000001087 24 6 0.000174707 -0.000081841 -0.000105679 25 6 -0.000045015 -0.000026793 -0.000022090 26 6 -0.000246757 -0.000036173 0.000009355 27 6 -0.000180150 0.000027389 0.000193624 28 6 0.000071249 0.000140477 -0.000579149 29 6 0.000518298 0.000007136 0.000319510 30 6 -0.001137089 -0.000349548 0.000491473 31 6 -0.036878231 -0.011565214 0.016329816 32 1 0.000045430 -0.000062880 0.000000589 33 1 0.000028601 -0.000032424 -0.000169059 34 1 0.000123180 0.000091014 0.000096242 35 1 0.000014972 -0.000009156 0.000004584 36 1 0.000003231 0.000034879 -0.000033677 37 1 -0.000033770 -0.000010860 0.000008098 38 1 -0.000170891 -0.000041614 -0.000118199 39 1 -0.000010488 0.000033812 0.000005328 40 1 0.000005244 -0.000023872 -0.000006090 41 1 -0.000002906 0.000011672 0.000002701 42 1 0.000098122 0.000061948 0.000068758 43 1 0.000011422 -0.000057102 -0.000019531 44 1 0.000007770 0.000005901 0.000009072 45 1 -0.000029374 0.000020049 0.000019314 46 1 -0.000009612 -0.000043292 0.000001771 47 1 0.000020132 0.000013544 0.000013866 48 1 0.000005403 0.000009047 -0.000023415 ------------------------------------------------------------------- Cartesian Forces: Max 0.037811128 RMS 0.005010951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020036 RMS 0.002669531 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 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)= 0.00315910 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33062 -0.00004 0.00000 -0.00004 -0.00004 3.33058 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57926 R4 2.56431 0.00000 0.00000 0.00000 0.00000 2.56431 R5 2.68111 0.00001 0.00000 0.00001 0.00001 2.68112 R6 1.84205 -0.00000 0.00000 -0.00000 -0.00000 1.84204 R7 2.57204 0.00000 0.00000 0.00000 0.00000 2.57204 R8 2.75966 0.00000 0.00000 0.00000 0.00000 2.75966 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50151 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56646 -0.00000 0.00000 -0.00000 -0.00000 2.56646 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97162 -0.00001 0.00000 -0.00001 -0.00001 2.97162 R17 2.93562 0.00000 0.00000 0.00000 0.00000 2.93563 R18 2.91828 -0.00000 0.00000 -0.00000 -0.00000 2.91827 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85802 0.00001 0.00000 0.00001 0.00001 2.85803 R21 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R22 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06047 R23 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R28 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R29 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59430 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88739 0.00000 0.00000 0.00000 0.00000 1.88739 A3 2.10661 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0.00001 0.00001 -0.00218 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044861 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-2.017589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748407 -1.721056 2.548098 2 9 0 -3.588256 -1.146682 1.744436 3 9 0 -7.060831 -1.212040 -1.410175 4 8 0 -0.923298 0.299256 -1.307875 5 7 0 -2.147097 2.078150 0.709362 6 7 0 1.557149 -1.009914 0.216435 7 7 0 -1.847894 2.794862 -0.408357 8 7 0 -3.400680 3.874312 0.818016 9 7 0 8.718116 0.920319 -1.619463 10 6 0 -1.592361 -0.203783 -0.162337 11 6 0 -0.892009 -1.555626 0.231135 12 6 0 -1.459004 0.822428 0.996268 13 6 0 -3.078077 -0.473923 -0.485583 14 6 0 -0.815630 -2.525630 -0.961490 15 6 0 0.479536 -1.372251 0.841543 16 6 0 -3.997499 -0.929088 0.460661 17 6 0 -3.577040 -0.281121 -1.778425 18 6 0 2.664417 -0.969618 1.044420 19 6 0 -5.331081 -1.184222 0.186740 20 6 0 -4.908947 -0.521915 -2.107973 21 6 0 -3.071079 2.742863 1.426394 22 6 0 2.411561 -1.325069 2.346122 23 6 0 -5.759219 -0.970001 -1.112503 24 6 0 3.968583 -0.567729 0.487098 25 6 0 -2.629212 3.857878 -0.299586 26 6 0 5.133086 -0.555838 1.274353 27 6 0 4.068265 -0.185540 -0.860927 28 6 0 6.353260 -0.175241 0.739413 29 6 0 5.284558 0.197005 -1.407492 30 6 0 6.438329 0.205274 -0.609818 31 6 0 7.693490 0.598829 -1.165959 32 1 0 -1.519299 -2.010176 0.999688 33 1 0 -0.402403 1.042263 1.151619 34 1 0 -1.877421 0.430895 1.920609 35 1 0 -0.188594 -2.117301 -1.752989 36 1 0 -1.810624 -2.720407 -1.365386 37 1 0 -0.388645 -3.476136 -0.635113 38 1 0 -1.100522 1.255942 -1.367141 39 1 0 -2.895106 0.059444 -2.545241 40 1 0 -6.002409 -1.534496 0.959261 41 1 0 -5.277350 -0.368543 -3.113965 42 1 0 -3.467244 2.374815 2.360043 43 1 0 3.090038 -1.376152 3.182377 44 1 0 -2.637847 4.637673 -1.045703 45 1 0 5.093913 -0.848557 2.315866 46 1 0 3.179095 -0.190803 -1.476397 47 1 0 7.241183 -0.172284 1.358979 48 1 0 5.345296 0.489753 -2.448262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447743 0.000000 3 F 8.769903 4.691974 0.000000 4 O 4.663130 4.302249 6.321692 0.000000 5 N 5.118482 3.680742 6.281923 2.954893 0.000000 6 N 2.568354 5.369235 8.772473 3.192188 4.847737 7 N 5.989568 4.816550 6.650835 2.809282 1.361064 8 N 7.177482 5.109190 6.650752 4.841266 2.193052 9 N 9.373457 12.924206 15.923753 9.666419 11.172146 10 C 3.889443 2.916923 5.698933 1.418785 2.504956 11 C 2.843703 3.118824 6.392676 2.410419 3.874051 12 C 3.708120 2.995140 6.427323 2.422760 1.460350 13 C 5.039894 2.384507 4.154758 2.432497 2.967776 14 C 3.925654 4.112297 6.397606 2.848080 5.075366 15 C 1.762466 4.172892 7.871025 3.062985 4.338426 16 C 5.244828 1.364883 3.600568 3.753300 3.539678 17 C 6.285038 3.627654 3.624778 2.756919 3.714832 18 C 2.548882 6.294227 10.033157 4.473816 5.705420 19 C 6.544033 2.337791 2.354346 4.884991 4.588459 20 C 7.424459 4.120148 2.365121 4.147274 4.724990 21 C 5.981075 3.936646 6.293290 4.249754 1.345259 22 C 1.721535 6.032549 10.190621 5.206862 5.919649 23 C 7.504217 3.592548 1.356976 5.003530 5.065357 24 C 3.993422 7.682571 11.209939 5.282432 6.667204 25 C 7.116327 5.490302 6.824713 4.073154 2.101867 26 C 4.712279 8.753964 12.503156 6.639193 7.762614 27 C 5.000072 8.144570 11.189823 5.034927 6.798590 28 C 6.088946 10.039298 13.624738 7.573957 8.794017 29 C 6.316828 9.511413 12.425539 6.209497 7.952941 30 C 6.786634 10.387623 13.596936 7.395247 8.885800 31 C 8.210376 11.781129 14.867040 8.623162 10.126321 32 H 2.761096 2.362383 6.095329 3.318666 4.146423 33 H 3.303097 3.910572 7.481934 2.621546 2.076683 34 H 3.452479 2.333825 6.376605 3.369093 2.062351 35 H 4.419766 4.973106 6.940076 2.564695 5.244112 36 H 4.781495 3.912490 5.462770 3.147860 5.238696 37 H 3.808677 4.618021 7.088365 3.871957 5.979118 38 H 5.254536 4.652240 6.451206 0.974766 2.466416 39 H 6.510565 4.509604 4.500923 2.340216 3.902195 40 H 6.937775 2.568080 2.615045 5.856614 5.289337 41 H 8.378425 5.202174 2.606758 4.760850 5.513857 42 H 5.880751 3.576948 6.324076 4.922726 2.134372 43 H 2.450409 6.835199 11.142648 6.251098 6.743559 44 H 8.050810 6.492066 7.342667 4.672287 3.142013 45 H 4.438312 8.706059 12.718227 7.117289 7.973625 46 H 4.944338 7.555429 10.290937 4.134995 6.188215 47 H 6.780033 10.880017 14.604687 8.601930 9.676066 48 H 7.140216 10.003249 12.565258 6.374327 8.284295 6 7 8 9 10 6 N 0.000000 7 N 5.144026 0.000000 8 N 6.985530 2.253962 0.000000 9 N 7.640404 10.799132 12.709547 0.000000 10 C 3.273031 3.019552 4.567490 10.473431 0.000000 11 C 2.509261 4.499935 6.010165 10.095025 1.572511 12 C 3.614249 2.452489 3.621584 10.508349 1.553467 13 C 4.718626 3.493461 4.550889 11.932299 1.544284 14 C 3.052046 5.447859 7.128000 10.158731 2.575448 15 C 1.297420 4.933966 6.525569 8.898687 2.581831 16 C 5.560602 4.386775 4.853508 13.016685 2.588220 17 C 5.556123 3.785328 4.903084 12.354740 2.560600 18 C 1.383194 6.053332 7.765328 6.878619 4.490315 19 C 6.890499 5.321640 5.451030 14.320314 3.880869 20 C 6.888499 4.822837 5.492093 13.711876 3.858296 21 C 6.080118 2.205719 1.326250 12.311947 3.659699 22 C 2.316228 6.534826 7.946749 7.780762 4.856032 23 C 7.436189 5.474348 5.723371 14.609022 4.341959 24 C 2.466536 6.777925 8.610881 5.404623 5.610554 25 C 6.441063 1.323741 1.358111 11.795473 4.194161 26 C 3.756688 7.924191 9.625988 4.837938 6.886194 27 C 2.854121 6.639922 8.665240 4.839361 5.703600 28 C 4.896209 8.797603 10.561458 3.515265 7.996678 29 C 4.241152 7.656305 9.690657 3.515314 7.000218 30 C 5.097577 8.683781 10.597483 2.593858 8.053543 31 C 6.492592 9.820109 11.736505 1.165709 9.374352 32 H 3.328444 5.017864 6.180598 10.965966 2.149115 33 H 2.987615 2.755826 4.137809 9.532975 2.166821 34 H 4.095902 3.318629 3.923411 11.181997 2.196074 35 H 2.855268 5.356366 7.268217 9.411400 2.856972 36 H 4.095099 5.597812 7.126419 11.143330 2.797921 37 H 3.254765 6.442534 8.075458 10.160258 3.518628 38 H 3.834714 1.961150 4.113574 9.827612 1.955570 39 H 5.347238 3.625664 5.110804 11.681827 2.728491 40 H 7.614059 6.154162 6.003677 15.144959 4.741023 41 H 7.629764 5.393387 6.081462 14.133923 4.724235 42 H 6.426194 3.234620 2.151922 12.900970 4.065311 43 H 3.358674 7.394181 8.676808 7.746400 5.872514 44 H 7.147462 2.103850 2.153621 11.962684 5.031209 45 H 4.116109 8.299674 9.833980 5.634766 7.159853 46 H 2.483411 5.943528 8.067399 5.651178 4.949113 47 H 5.857924 9.723104 11.398106 3.499461 8.963643 48 H 4.868231 7.824112 9.930555 3.499744 7.337407 11 12 13 14 15 11 C 0.000000 12 C 2.561650 0.000000 13 C 2.542175 2.549079 0.000000 14 C 1.539188 3.931443 3.091060 0.000000 15 C 1.512402 2.932319 3.901905 2.501733 0.000000 16 C 3.176366 3.130277 1.395668 3.833504 4.515009 17 C 3.587769 3.660986 1.399135 3.651108 4.950819 18 C 3.694997 4.496260 5.963460 4.307618 2.230914 19 C 4.454803 4.435647 2.456130 4.848413 5.850418 20 C 4.761909 4.831736 2.446741 4.699420 6.201489 21 C 4.965279 2.543986 3.742114 6.208548 5.466542 22 C 3.929364 4.627648 6.235313 4.774558 2.449225 23 C 5.083114 5.113860 2.797793 5.184771 6.549974 24 C 4.966569 5.625877 7.114093 5.368471 3.598101 25 C 5.710128 3.501796 4.358965 6.669061 6.190375 26 C 6.195939 6.740372 8.398052 6.653293 4.744406 27 C 5.260614 5.917422 7.162000 5.416509 4.145560 28 C 7.393087 7.879898 9.515247 7.733717 5.995323 29 C 6.626220 7.186435 8.440007 6.695069 5.532536 30 C 7.585633 8.082590 9.541422 7.758959 6.332634 31 C 8.961270 9.407092 10.846214 9.066928 7.743149 32 H 1.091229 2.833247 2.644975 2.146407 2.104115 33 H 2.799291 1.090353 3.484032 4.167235 2.589178 34 H 2.787763 1.087556 2.837257 4.263207 3.157684 35 H 2.178766 4.220706 3.557544 1.089210 2.780844 36 H 2.179323 4.272321 2.725286 1.091367 3.454402 37 H 2.166131 4.720670 4.033446 1.091925 2.713039 38 H 3.240814 2.429433 2.771336 3.813923 3.779189 39 H 3.785381 3.897026 2.135451 3.676288 4.990818 40 H 5.162054 5.118494 3.429884 5.619102 6.485044 41 H 5.641815 5.735172 3.428747 5.403066 7.056573 42 H 5.158725 2.881460 4.045287 6.486756 5.650081 43 H 4.959711 5.505144 7.232813 5.809232 3.506314 44 H 6.560123 4.485020 5.161003 7.391920 7.028439 45 H 6.377877 6.890157 8.646958 6.962495 4.872408 46 H 4.620855 5.352819 6.341456 4.655575 3.749171 47 H 8.326733 8.764375 10.487159 8.708332 6.886765 48 H 7.089903 7.633739 8.702528 7.018550 6.161615 16 17 18 19 20 16 C 0.000000 17 C 2.368576 0.000000 18 C 6.687566 6.884640 0.000000 19 C 1.385124 2.784623 8.044232 0.000000 20 C 2.755796 1.393040 8.215465 2.425399 0.000000 21 C 3.908211 4.435239 6.842831 4.697483 5.150562 22 C 6.692370 7.346091 1.372847 8.039358 8.606617 23 C 2.362240 2.383256 8.695399 1.384639 1.383728 24 C 7.974317 7.883601 1.474100 9.324914 9.249164 25 C 5.036390 4.496294 7.289278 5.741026 5.258331 26 C 9.174366 9.233701 2.513645 10.539287 10.596401 27 C 8.207071 7.700755 2.493174 9.510136 9.069653 28 C 10.381917 10.245076 3.785713 11.740840 11.621751 29 C 9.534918 8.882236 3.773330 10.823177 10.242806 30 C 10.551740 10.095041 4.284774 11.877888 11.468825 31 C 11.902086 11.321408 5.712914 13.215466 12.687194 32 H 2.756951 3.865468 4.311408 3.984064 4.833446 33 H 4.157928 4.518277 3.669406 5.493642 5.777589 34 H 2.911310 4.132617 4.832954 4.188397 5.131030 35 H 4.562878 3.854059 4.157204 5.574797 4.995298 36 H 3.365367 3.039892 5.375725 4.142775 3.870971 37 H 4.551044 4.656302 4.292394 5.509627 5.597310 38 H 4.062966 2.943613 4.994348 5.125093 4.267752 39 H 3.350808 1.081215 6.697233 3.865799 2.141200 40 H 2.152855 3.866301 8.685633 1.081739 3.410118 41 H 3.837992 2.163877 8.984716 3.400423 1.082250 42 H 3.847674 4.918635 7.107275 4.567700 5.516586 43 H 7.605313 8.382039 2.217495 8.940130 9.628151 44 H 5.925083 5.060978 7.995269 6.531990 5.736520 45 H 9.279119 9.605761 2.744755 10.645485 10.942315 46 H 7.469991 6.763486 2.688115 8.727887 8.119419 47 H 11.299898 11.264506 4.656337 12.667280 12.639923 48 H 9.887506 8.980591 4.638503 11.123420 10.309645 21 22 23 24 25 21 C 0.000000 22 C 6.888637 0.000000 23 C 5.239986 8.879741 0.000000 24 C 7.835760 2.540443 9.866644 0.000000 25 C 2.101788 7.698838 5.810869 7.983468 0.000000 26 C 8.843805 3.024418 11.158446 1.405696 9.067053 27 C 8.048454 3.785282 9.861952 1.404698 7.843502 28 C 9.889663 4.409150 12.278981 2.429896 9.901028 29 C 9.183081 4.965927 11.109182 2.430242 8.789608 30 C 10.050590 5.224403 12.264344 2.810766 9.780494 31 C 11.277993 6.628339 13.543983 4.238914 10.859566 32 H 5.018115 4.211165 4.849767 5.697389 6.111798 33 H 3.176378 3.866457 6.153937 4.705228 3.871997 34 H 2.648445 4.654014 5.121585 6.101473 4.151947 35 H 6.483702 4.918450 5.723494 4.970038 6.616023 36 H 6.263394 5.792158 4.326578 6.439328 6.714153 37 H 7.079634 4.621255 5.945728 5.357576 7.675968 38 H 3.727984 5.725790 5.169441 5.697351 3.201037 39 H 4.796414 7.348675 3.363872 7.529850 4.420607 40 H 5.206410 8.530073 2.161019 10.028871 6.483891 41 H 5.929869 9.478758 2.144715 9.924445 5.726779 42 H 1.078937 6.946199 5.338494 8.213282 3.158385 43 H 7.616372 1.078083 9.844811 2.947867 8.498762 44 H 3.144719 8.517939 6.418211 8.549304 1.079280 45 H 8.964182 2.724517 11.382396 2.165555 9.414764 46 H 7.489811 4.060458 8.979589 2.149575 7.177265 47 H 10.716593 5.062471 13.257263 3.409760 10.789705 48 H 9.535452 5.906479 11.279423 3.410271 8.919297 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789695 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415160 1.404440 1.402690 0.000000 31 C 3.720759 3.721631 2.454760 2.454130 1.428149 32 H 6.815040 6.165392 8.087763 7.547094 8.415615 33 H 5.762866 5.054177 6.876860 6.293252 7.113285 34 H 7.109044 6.593036 8.337070 7.900943 8.695152 35 H 6.318485 4.759025 7.264951 5.952375 7.114584 36 H 7.737486 6.421944 8.806647 7.671680 8.784971 37 H 6.531747 5.544643 7.631416 6.802482 7.756352 38 H 7.008417 5.389850 7.876847 6.472420 7.649296 39 H 8.911775 7.168365 9.817143 8.259558 9.533108 40 H 11.182858 10.322366 12.432154 11.661700 12.659414 41 H 11.299098 9.615103 12.253856 10.713814 11.994047 42 H 9.150581 8.585683 10.274800 9.774007 10.566331 43 H 2.913334 4.326985 4.249574 5.325189 5.300255 44 H 9.630297 8.262533 10.353297 9.089275 10.110051 45 H 1.082575 3.403463 2.127090 3.872072 3.387867 46 H 3.393811 1.081412 3.871095 2.141989 3.395650 47 H 2.144375 3.872411 1.082718 3.408535 2.159464 48 H 3.872487 2.146267 3.408736 1.082864 2.157667 31 32 33 34 35 31 C 0.000000 32 H 9.816945 0.000000 33 H 8.432750 3.253908 0.000000 34 H 10.057706 2.633471 1.772230 0.000000 35 H 8.357584 3.059328 4.297127 4.779201 0.000000 36 H 10.069026 2.486539 4.740895 4.553342 1.773402 37 H 9.066865 2.469817 4.858861 4.900312 1.770904 38 H 8.820823 4.055216 2.622438 3.477582 3.515574 39 H 10.691666 4.329283 4.565772 4.595375 3.562455 40 H 14.023027 4.508457 6.167395 4.669312 6.441771 41 H 13.151929 5.808619 6.629532 6.127443 5.550302 42 H 11.838446 4.987304 3.553764 2.549405 6.917057 43 H 6.633276 5.139270 4.708487 5.434439 5.971312 44 H 11.093387 7.044761 4.769948 5.203291 7.220025 45 H 4.579939 6.842240 5.927913 7.098784 6.787501 46 H 4.593436 5.613913 4.610211 6.123276 3.889631 47 H 2.678528 8.958402 7.742255 9.155774 8.286677 48 H 2.677726 8.078408 6.804444 8.441454 6.156628 36 37 38 39 40 36 H 0.000000 37 H 1.768177 0.000000 38 H 4.039258 4.840992 0.000000 39 H 3.208697 4.736166 2.457653 0.000000 40 H 4.937756 6.150313 6.101408 4.947475 0.000000 41 H 4.539492 6.300896 4.810015 2.486304 4.298410 42 H 6.525680 7.258261 4.554684 5.454364 4.865384 43 H 6.819505 5.575338 6.722115 8.407645 9.361619 44 H 7.411332 8.429792 3.728644 4.824414 7.309981 45 H 8.045375 6.758024 7.507629 9.395704 11.199967 46 H 5.595402 4.922392 4.518864 6.172599 9.593642 47 H 9.790316 8.550211 8.891322 10.864667 13.319464 48 H 7.917382 7.203740 6.580611 8.252200 12.019950 41 42 43 44 45 41 H 0.000000 42 H 6.384925 0.000000 43 H 10.520095 7.598943 0.000000 44 H 6.025519 4.172233 9.319411 0.000000 45 H 11.716509 9.147977 2.246044 10.058776 0.000000 46 H 8.615376 8.091631 4.808030 7.572086 4.298887 47 H 13.295090 11.052613 4.691064 11.247817 2.446170 48 H 10.678036 10.214408 6.346014 9.105108 4.954916 46 47 48 46 H 0.000000 47 H 4.953812 0.000000 48 H 2.469839 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2682794 0.0616065 0.0586983 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 3071.5412268769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000436 0.000156 -0.000201 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1320 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1676. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82462858 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000023528 0.000017590 0.000008378 2 9 0.000003009 -0.000005956 -0.000003240 3 9 -0.000004572 0.000028032 0.000007150 4 8 0.000226293 0.000032155 0.000145232 5 7 0.000718076 0.000489743 0.000470195 6 7 -0.000002419 -0.000008780 -0.000010212 7 7 0.000061567 0.000043796 0.000042683 8 7 -0.000036862 -0.000025385 -0.000021684 9 7 -0.016959578 -0.005322222 0.007505941 10 6 -0.000259379 -0.000082594 0.000110861 11 6 -0.000013242 0.000095687 -0.000094940 12 6 -0.000294388 -0.000216662 -0.000199889 13 6 0.000009672 -0.000018688 -0.000012456 14 6 0.000021759 -0.000016761 0.000013412 15 6 0.000023330 -0.000057780 -0.000007949 16 6 0.000001675 -0.000013672 0.000000627 17 6 -0.000006898 0.000043685 0.000014170 18 6 0.000009720 0.000045319 -0.000022538 19 6 -0.000009669 0.000044122 0.000011023 20 6 0.000017983 -0.000073341 -0.000019018 21 6 -0.000497515 -0.000341976 -0.000320916 22 6 -0.000029817 0.000086363 0.000041900 23 6 -0.000000820 -0.000002489 -0.000001239 24 6 -0.000042178 -0.000146545 -0.000002451 25 6 -0.000043475 -0.000028369 -0.000022601 26 6 0.000106680 0.000037056 0.000000063 27 6 0.000053055 0.000133065 -0.000048845 28 6 -0.000024396 -0.000100764 0.000248360 29 6 -0.000230248 -0.000012160 -0.000147021 30 6 0.000509226 0.000161860 -0.000220139 31 6 0.016539948 0.005197641 -0.007320340 32 1 0.000045457 -0.000061828 0.000000686 33 1 0.000029379 -0.000028332 -0.000168896 34 1 0.000121798 0.000090531 0.000096458 35 1 0.000015334 -0.000008884 0.000005106 36 1 0.000005128 0.000036952 -0.000029029 37 1 -0.000034203 -0.000011169 0.000006948 38 1 -0.000168368 -0.000037301 -0.000115959 39 1 -0.000010650 0.000032384 0.000004764 40 1 0.000005445 -0.000023357 -0.000005932 41 1 -0.000002388 0.000011458 0.000002839 42 1 0.000097124 0.000061687 0.000068511 43 1 0.000012441 -0.000057978 -0.000011599 44 1 0.000007787 0.000005570 0.000008938 45 1 0.000005880 0.000031164 0.000001198 46 1 0.000014681 -0.000032927 -0.000016035 47 1 -0.000012111 0.000011397 -0.000002647 48 1 -0.000002799 -0.000001336 0.000010132 ------------------------------------------------------------------- Cartesian Forces: Max 0.016959578 RMS 0.002249980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295368 RMS 0.001197859 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 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)= 0.00315531 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33058 0.00002 0.00000 0.00004 0.00004 3.33062 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57926 -0.00000 0.00000 -0.00000 -0.00000 2.57925 R4 2.56431 -0.00000 0.00000 -0.00001 -0.00001 2.56431 R5 2.68112 0.00000 0.00000 0.00001 0.00001 2.68112 R6 1.84204 0.00000 0.00000 0.00000 0.00000 1.84204 R7 2.57204 0.00000 0.00000 0.00000 0.00000 2.57204 R8 2.75966 -0.00001 0.00000 -0.00001 -0.00001 2.75965 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56646 -0.00000 0.00000 -0.00000 -0.00000 2.56646 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97162 -0.00001 0.00000 -0.00002 -0.00002 2.97160 R17 2.93563 0.00000 0.00000 0.00001 0.00001 2.93564 R18 2.91827 -0.00001 0.00000 -0.00002 -0.00002 2.91826 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85803 -0.00000 0.00000 -0.00001 -0.00001 2.85802 R21 2.06212 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06047 -0.00000 0.00000 -0.00000 -0.00000 2.06046 R23 2.05518 0.00000 0.00000 0.00000 0.00000 2.05519 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R28 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R29 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59430 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88739 0.00000 0.00000 0.00001 0.00001 1.88740 A3 2.10663 0.00001 0.00000 0.00002 0.00002 2.10664 A4 1.90552 0.00000 0.00000 0.00000 0.00000 1.90552 A5 2.27024 -0.00000 0.00000 -0.00000 -0.00000 2.27024 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79839 -0.00000 0.00000 -0.00001 -0.00001 1.79839 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79876 A9 1.87214 -0.00002 0.00000 -0.00004 -0.00004 1.87210 A10 1.90443 -0.00002 0.00000 -0.00005 -0.00005 1.90438 A11 1.92485 0.00001 0.00000 0.00002 0.00002 1.92488 A12 1.92095 0.00001 0.00000 0.00003 0.00003 1.92099 A13 1.90760 0.00001 0.00000 0.00002 0.00002 1.90762 A14 1.93292 0.00000 0.00000 0.00001 0.00001 1.93293 A15 1.94979 0.00001 0.00000 0.00002 0.00002 1.94982 A16 1.98302 0.00000 0.00000 0.00001 0.00001 1.98303 A17 1.85282 0.00000 0.00000 0.00001 0.00001 1.85284 A18 1.92211 0.00000 0.00000 0.00001 0.00001 1.92213 A19 1.88781 -0.00001 0.00000 -0.00003 -0.00003 1.88779 A20 1.86247 -0.00001 0.00000 -0.00004 -0.00004 1.86244 A21 1.96173 -0.00001 0.00000 -0.00001 -0.00001 1.96172 A22 1.88728 0.00001 0.00000 0.00002 0.00002 1.88729 A23 1.87053 -0.00000 0.00000 -0.00001 -0.00001 1.87052 A24 1.89931 -0.00001 0.00000 -0.00002 -0.00002 1.89929 A25 1.94233 0.00001 0.00000 0.00003 0.00003 1.94236 A26 1.90108 -0.00000 0.00000 -0.00001 -0.00001 1.90107 A27 2.15187 -0.00001 0.00000 -0.00002 -0.00002 2.15185 A28 2.10878 0.00001 0.00000 0.00001 0.00001 2.10880 A29 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A30 1.93410 0.00000 0.00000 0.00001 0.00001 1.93411 A31 1.93263 -0.00000 0.00000 -0.00001 -0.00001 1.93261 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89951 -0.00001 0.00000 -0.00002 -0.00002 1.89949 A34 1.89486 0.00000 0.00000 0.00001 0.00001 1.89487 A35 1.88785 0.00000 0.00000 0.00001 0.00001 1.88786 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A38 2.20511 -0.00001 0.00000 -0.00001 -0.00001 2.20510 A39 2.08537 -0.00000 0.00000 -0.00001 -0.00001 2.08537 A40 2.03233 0.00000 0.00000 0.00001 0.00001 2.03234 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13619 -0.00000 0.00000 -0.00000 -0.00000 2.13619 A43 2.06442 0.00001 0.00000 0.00001 0.00001 2.06443 A44 2.08254 -0.00000 0.00000 -0.00001 -0.00001 2.08253 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20436 -0.00001 0.00000 -0.00002 -0.00002 2.20434 A48 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13547 0.00000 0.00000 0.00000 0.00000 2.13547 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09415 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99612 0.00000 0.00000 0.00000 0.00000 1.99612 A67 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10196 0.00001 0.00000 0.00002 0.00002 2.10199 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09305 0.00003 0.00000 0.00007 0.00007 2.09312 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09666 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09792 A84 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 A85 3.14124 0.00001 0.00000 0.00002 0.00002 3.14125 D1 0.00924 0.00001 0.00000 0.00002 0.00002 0.00926 D2 3.11146 0.00003 0.00000 0.00008 0.00008 3.11154 D3 -0.00477 -0.00001 0.00000 -0.00004 -0.00004 -0.00481 D4 3.13603 0.00003 0.00000 0.00009 0.00009 3.13611 D5 -2.77601 -0.00012 0.00000 -0.00031 -0.00031 -2.77632 D6 -0.69551 -0.00012 0.00000 -0.00032 -0.00032 -0.69582 D7 1.43134 -0.00012 0.00000 -0.00032 -0.00032 1.43102 D8 -3.11102 -0.00014 0.00000 -0.00037 -0.00037 -3.11140 D9 -0.00833 0.00003 0.00000 0.00007 0.00007 -0.00826 D10 -0.98382 -0.00006 0.00000 -0.00015 -0.00015 -0.98396 D11 1.11309 -0.00006 0.00000 -0.00016 -0.00016 1.11293 D12 -3.12311 -0.00007 0.00000 -0.00017 -0.00017 -3.12328 D13 2.20580 -0.00027 0.00000 -0.00069 -0.00069 2.20510 D14 -1.98048 -0.00027 0.00000 -0.00071 -0.00071 -1.98119 D15 0.06651 -0.00028 0.00000 -0.00071 -0.00071 0.06579 D16 0.00576 -0.00003 0.00000 -0.00008 -0.00008 0.00568 D17 -3.13846 0.00001 0.00000 0.00002 0.00002 -3.13843 D18 3.10364 0.00016 0.00000 0.00042 0.00042 3.10405 D19 -0.04058 0.00020 0.00000 0.00052 0.00052 -0.04006 D20 -0.01100 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D21 -3.11041 -0.00002 0.00000 -0.00006 -0.00006 -3.11048 D22 0.00735 -0.00001 0.00000 -0.00003 -0.00003 0.00732 D23 -3.13537 -0.00002 0.00000 -0.00005 -0.00005 -3.13542 D24 0.00845 -0.00001 0.00000 -0.00003 -0.00003 0.00842 D25 -3.13510 -0.00002 0.00000 -0.00005 -0.00005 -3.13515 D26 -0.00055 0.00002 0.00000 0.00005 0.00005 -0.00049 D27 -3.13940 -0.00002 0.00000 -0.00005 -0.00005 -3.13945 D28 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D29 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92295 -0.00001 0.00000 -0.00002 -0.00002 -0.92296 D31 1.26466 0.00001 0.00000 0.00003 0.00003 1.26469 D32 -2.97709 -0.00000 0.00000 -0.00001 -0.00001 -2.97709 D33 -2.99280 0.00002 0.00000 0.00005 0.00005 -2.99275 D34 -0.80519 0.00003 0.00000 0.00009 0.00009 -0.80510 D35 1.23625 0.00002 0.00000 0.00006 0.00006 1.23631 D36 1.16397 -0.00000 0.00000 -0.00000 -0.00000 1.16397 D37 -2.93161 0.00002 0.00000 0.00004 0.00004 -2.93157 D38 -0.89017 0.00000 0.00000 0.00001 0.00001 -0.89016 D39 1.13837 0.00001 0.00000 0.00003 0.00003 1.13840 D40 -0.95156 0.00001 0.00000 0.00002 0.00002 -0.95154 D41 -3.04657 0.00001 0.00000 0.00002 0.00002 -3.04655 D42 -3.09490 -0.00001 0.00000 -0.00003 -0.00003 -3.09493 D43 1.09835 -0.00001 0.00000 -0.00004 -0.00004 1.09832 D44 -0.99666 -0.00001 0.00000 -0.00004 -0.00004 -0.99669 D45 -0.98360 0.00001 0.00000 0.00002 0.00002 -0.98358 D46 -3.07353 0.00001 0.00000 0.00002 0.00002 -3.07351 D47 1.11465 0.00001 0.00000 0.00002 0.00002 1.11467 D48 -3.10108 -0.00001 0.00000 -0.00003 -0.00003 -3.10111 D49 0.05153 -0.00003 0.00000 -0.00008 -0.00008 0.05145 D50 1.12801 -0.00000 0.00000 -0.00000 -0.00000 1.12801 D51 -2.00255 -0.00002 0.00000 -0.00005 -0.00005 -2.00261 D52 -0.99117 -0.00003 0.00000 -0.00007 -0.00007 -0.99124 D53 2.16144 -0.00005 0.00000 -0.00012 -0.00012 2.16133 D54 1.11891 0.00002 0.00000 0.00005 0.00005 1.11896 D55 -0.99076 0.00003 0.00000 0.00008 0.00008 -0.99069 D56 -3.07272 0.00003 0.00000 0.00007 0.00007 -3.07264 D57 -1.10200 0.00000 0.00000 0.00001 0.00001 -1.10199 D58 3.07151 0.00001 0.00000 0.00004 0.00004 3.07155 D59 0.98956 0.00001 0.00000 0.00003 0.00003 0.98959 D60 -3.13127 0.00002 0.00000 0.00006 0.00006 -3.13120 D61 1.04225 0.00003 0.00000 0.00009 0.00009 1.04234 D62 -1.03970 0.00003 0.00000 0.00008 0.00008 -1.03962 D63 1.93001 -0.00004 0.00000 -0.00012 -0.00012 1.92989 D64 -1.25649 -0.00002 0.00000 -0.00005 -0.00005 -1.25654 D65 -2.15088 -0.00003 0.00000 -0.00007 -0.00007 -2.15094 D66 0.94581 -0.00000 0.00000 -0.00000 -0.00000 0.94581 D67 -0.10580 -0.00004 0.00000 -0.00011 -0.00011 -0.10591 D68 2.99089 -0.00002 0.00000 -0.00005 -0.00005 2.99084 D69 0.00649 -0.00002 0.00000 -0.00005 -0.00005 0.00645 D70 -3.13452 -0.00003 0.00000 -0.00007 -0.00007 -3.13459 D71 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D72 -0.00345 -0.00001 0.00000 -0.00002 -0.00002 -0.00347 D73 3.13503 0.00001 0.00000 0.00002 0.00002 3.13505 D74 0.00252 -0.00000 0.00000 -0.00001 -0.00001 0.00251 D75 0.00368 -0.00001 0.00000 -0.00003 -0.00003 0.00365 D76 -3.12883 -0.00002 0.00000 -0.00005 -0.00005 -3.12889 D77 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D78 0.00275 -0.00001 0.00000 -0.00002 -0.00002 0.00274 D79 0.00144 0.00001 0.00000 0.00002 0.00002 0.00147 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00197 0.00002 0.00000 0.00006 0.00006 -0.00191 D82 -3.14013 -0.00001 0.00000 -0.00002 -0.00002 -3.14015 D83 3.13045 0.00003 0.00000 0.00009 0.00009 3.13054 D84 -0.00771 0.00000 0.00000 0.00001 0.00001 -0.00770 D85 -0.00018 0.00002 0.00000 0.00004 0.00004 -0.00014 D86 -3.14089 -0.00004 0.00000 -0.00009 -0.00009 -3.14098 D87 -3.14055 0.00002 0.00000 0.00006 0.00006 -3.14049 D88 0.00193 -0.00003 0.00000 -0.00007 -0.00007 0.00186 D89 -3.10188 -0.00003 0.00000 -0.00008 -0.00008 -3.10197 D90 0.03890 -0.00000 0.00000 -0.00001 -0.00001 0.03889 D91 0.03843 -0.00004 0.00000 -0.00010 -0.00010 0.03833 D92 -3.10397 -0.00001 0.00000 -0.00003 -0.00003 -3.10400 D93 3.14125 0.00001 0.00000 0.00004 0.00004 3.14129 D94 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D95 -0.00110 0.00002 0.00000 0.00006 0.00006 -0.00104 D96 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D97 -3.14098 -0.00003 0.00000 -0.00008 -0.00008 -3.14105 D98 -0.00026 -0.00002 0.00000 -0.00005 -0.00005 -0.00030 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13794 0.00001 0.00000 0.00003 0.00003 3.13797 D101 -3.14084 0.00001 0.00000 0.00003 0.00003 -3.14081 D102 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D103 0.00155 -0.00002 0.00000 -0.00004 -0.00004 0.00150 D104 -3.13680 -0.00003 0.00000 -0.00007 -0.00007 -3.13688 D105 3.14118 -0.00001 0.00000 -0.00002 -0.00002 3.14116 D106 0.00073 -0.00003 0.00000 -0.00009 -0.00009 0.00065 D107 -0.00120 0.00002 0.00000 0.00005 0.00005 -0.00115 D108 3.14154 -0.00001 0.00000 -0.00002 -0.00002 3.14153 D109 -0.00093 0.00001 0.00000 0.00001 0.00001 -0.00091 D110 -3.14069 -0.00000 0.00000 -0.00001 -0.00001 -3.14071 D111 3.13748 0.00002 0.00000 0.00004 0.00004 3.13753 D112 -0.00228 0.00001 0.00000 0.00002 0.00002 -0.00226 D113 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D114 -3.14077 -0.00001 0.00000 -0.00003 -0.00003 -3.14080 D115 3.14067 0.00002 0.00000 0.00004 0.00004 3.14071 D116 -0.00033 0.00001 0.00000 0.00004 0.00004 -0.00030 D117 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13970 0.00001 0.00000 0.00003 0.00003 3.13973 D120 -0.00218 0.00001 0.00000 0.00003 0.00003 -0.00215 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D122 -3.14089 0.00000 0.00000 0.00001 0.00001 -3.14088 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044542 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.121929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749250 -1.720857 2.547763 2 9 0 -3.587357 -1.146827 1.744445 3 9 0 -7.060355 -1.211849 -1.409707 4 8 0 -0.922785 0.299444 -1.308017 5 7 0 -2.146480 2.078221 0.709313 6 7 0 1.557814 -1.009691 0.216034 7 7 0 -1.847316 2.795046 -0.408346 8 7 0 -3.400815 3.873874 0.817677 9 7 0 8.694545 0.913321 -1.609657 10 6 0 -1.591754 -0.203673 -0.162454 11 6 0 -0.891286 -1.555490 0.230861 12 6 0 -1.458308 0.822536 0.996150 13 6 0 -3.077482 -0.473849 -0.485572 14 6 0 -0.814956 -2.525441 -0.961810 15 6 0 0.480284 -1.372086 0.841195 16 6 0 -3.996776 -0.929117 0.460747 17 6 0 -3.576610 -0.280923 -1.778331 18 6 0 2.665082 -0.969319 1.043994 19 6 0 -5.330393 -1.184221 0.186977 20 6 0 -4.908549 -0.521727 -2.107737 21 6 0 -3.070934 2.742537 1.426108 22 6 0 2.412327 -1.324736 2.345740 23 6 0 -5.758696 -0.969886 -1.112193 24 6 0 3.969138 -0.567427 0.486625 25 6 0 -2.629073 3.857757 -0.299739 26 6 0 5.133698 -0.555378 1.273971 27 6 0 4.068640 -0.185311 -0.861533 28 6 0 6.353744 -0.174785 0.739107 29 6 0 5.284704 0.197255 -1.408229 30 6 0 6.438683 0.205669 -0.610407 31 6 0 7.693216 0.599100 -1.166378 32 1 0 -1.518470 -2.010141 0.999442 33 1 0 -0.401694 1.042394 1.151377 34 1 0 -1.876606 0.431008 1.920550 35 1 0 -0.187981 -2.117068 -1.753335 36 1 0 -1.809971 -2.720196 -1.365660 37 1 0 -0.387948 -3.475958 -0.635499 38 1 0 -1.100277 1.256074 -1.367394 39 1 0 -2.894797 0.059775 -2.545197 40 1 0 -6.001619 -1.534577 0.959549 41 1 0 -5.277088 -0.368239 -3.113662 42 1 0 -3.467151 2.374339 2.359675 43 1 0 3.090860 -1.375826 3.181952 44 1 0 -2.637820 4.637568 -1.045838 45 1 0 5.094531 -0.847970 2.315510 46 1 0 3.179425 -0.190753 -1.476928 47 1 0 7.241659 -0.171680 1.358657 48 1 0 5.345350 0.489901 -2.449018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447582 0.000000 3 F 8.769868 4.691973 0.000000 4 O 4.663085 4.302228 6.321717 0.000000 5 N 5.118412 3.680837 6.281797 2.954844 0.000000 6 N 2.568364 5.369137 8.772499 3.192168 4.847713 7 N 5.989500 4.816701 6.650842 2.809305 1.361066 8 N 7.177552 5.108927 6.649666 4.841050 2.193050 9 N 9.346163 12.897261 15.898843 9.641622 11.147307 10 C 3.889398 2.916888 5.698917 1.418789 2.504943 11 C 2.843719 3.118772 6.392727 2.410377 3.874053 12 C 3.708054 2.995194 6.427270 2.422726 1.460343 13 C 5.039843 2.384501 4.154750 2.432512 2.967756 14 C 3.925710 4.112250 6.397745 2.848063 5.075364 15 C 1.762487 4.172806 7.871052 3.062960 4.338421 16 C 5.244735 1.364881 3.600563 3.753306 3.539699 17 C 6.285027 3.627652 3.624774 2.756956 3.714728 18 C 2.548832 6.294056 10.033125 4.473758 5.705317 19 C 6.543955 2.337793 2.354343 4.885006 4.588428 20 C 7.424438 4.120146 2.365118 4.147311 4.724884 21 C 5.981120 3.936392 6.292415 4.249552 1.345260 22 C 1.721497 6.032364 10.190575 5.206810 5.919521 23 C 7.504172 3.592548 1.356973 5.003557 5.065269 24 C 3.993291 7.682345 11.209865 5.282340 6.667070 25 C 7.116338 5.490251 6.824162 4.073038 2.101863 26 C 4.712141 8.753740 12.503120 6.639154 7.762453 27 C 4.999955 8.144318 11.189674 5.034745 6.798445 28 C 6.088672 10.038977 13.624645 7.573869 8.793789 29 C 6.316595 9.511013 12.425218 6.209139 7.952642 30 C 6.786398 10.387303 13.596774 7.395044 8.885558 31 C 8.209489 11.780173 14.866290 8.622374 10.125494 32 H 2.761074 2.362337 6.095389 3.318643 4.146478 33 H 3.303048 3.910609 7.481879 2.621475 2.076688 34 H 3.452396 2.333934 6.376586 3.369085 2.062338 35 H 4.419822 4.973087 6.940247 2.564717 5.244121 36 H 4.781545 3.912460 5.462928 3.147800 5.238660 37 H 3.808773 4.617922 7.088484 3.871949 5.979119 38 H 5.254648 4.652208 6.450966 0.974767 2.466411 39 H 6.510604 4.509607 4.500915 2.340275 3.902043 40 H 6.937676 2.568087 2.615043 5.856624 5.289331 41 H 8.378428 5.202172 2.606757 4.760894 5.513712 42 H 5.880820 3.576530 6.322982 4.922495 2.134374 43 H 2.450384 6.835017 11.142594 6.251056 6.743450 44 H 8.050825 6.492035 7.342131 4.672195 3.142010 45 H 4.438169 8.705781 12.718133 7.117205 7.973375 46 H 4.944200 7.555175 10.290785 4.134846 6.188147 47 H 6.779772 10.879676 14.604568 8.601817 9.675787 48 H 7.139987 10.002863 12.564937 6.373984 8.284041 6 7 8 9 10 6 N 0.000000 7 N 5.144005 0.000000 8 N 6.985641 2.253966 0.000000 9 N 7.613413 10.775662 12.686787 0.000000 10 C 3.273026 3.019617 4.567247 10.447489 0.000000 11 C 2.509225 4.499971 6.009999 10.068302 1.572502 12 C 3.614226 2.452495 3.621581 10.482314 1.553472 13 C 4.718617 3.493557 4.550352 11.906655 1.544275 14 C 3.052025 5.447905 7.127726 10.132888 2.575460 15 C 1.297392 4.933970 6.525609 8.871519 2.581829 16 C 5.560562 4.386900 4.852968 12.990411 2.588200 17 C 5.556159 3.785353 4.902296 12.330285 2.560602 18 C 1.383181 6.053220 7.765491 6.851323 4.490255 19 C 6.890479 5.321729 5.450265 14.294281 3.880850 20 C 6.888532 4.822868 5.491140 13.687645 3.858292 21 C 6.080197 2.205724 1.326248 12.287734 3.659460 22 C 2.316266 6.534688 7.946895 7.753730 4.855974 23 C 7.436201 5.474395 5.722413 14.583900 4.341946 24 C 2.466434 6.777783 8.611095 5.377405 5.610449 25 C 6.441125 1.323742 1.358111 11.773271 4.194054 26 C 3.756671 7.924020 9.626234 4.811655 6.886125 27 C 2.853945 6.639762 8.665419 4.813074 5.703430 28 C 4.896082 8.797382 10.561687 3.489988 7.996536 29 C 4.240832 7.655978 9.690739 3.490035 6.999884 30 C 5.097351 8.683518 10.597683 2.566746 8.053331 31 C 6.491720 9.819295 11.736189 1.139251 9.373525 32 H 3.328385 5.017951 6.180445 10.938908 2.149116 33 H 2.987573 2.755784 4.138038 9.506921 2.166812 34 H 4.095879 3.318628 3.923375 11.155457 2.196102 35 H 2.855258 5.356421 7.267998 9.386329 2.857020 36 H 4.095066 5.597833 7.125974 11.117862 2.797895 37 H 3.254777 6.442581 8.075217 10.134418 3.518632 38 H 3.834890 1.961192 4.113380 9.803812 1.955579 39 H 5.347327 3.625611 5.110022 11.658329 2.728515 40 H 7.614023 6.154267 6.002970 15.118541 4.741002 41 H 7.629825 5.393370 6.080407 14.110669 4.724236 42 H 6.426284 3.234625 2.151921 12.876220 4.065021 43 H 3.358713 7.394052 8.677039 7.720168 5.872467 44 H 7.147531 2.103849 2.153620 11.941960 5.031126 45 H 4.116105 8.299410 9.834136 5.609740 7.159737 46 H 2.483225 5.943483 8.067587 5.626113 4.948956 47 H 5.857811 9.722820 11.398308 3.478361 8.963481 48 H 4.867927 7.823840 9.930658 3.478638 7.337086 11 12 13 14 15 11 C 0.000000 12 C 2.561677 0.000000 13 C 2.542179 2.549085 0.000000 14 C 1.539187 3.931471 3.091093 0.000000 15 C 1.512399 2.932322 3.901901 2.501740 0.000000 16 C 3.176359 3.130298 1.395668 3.833523 4.514978 17 C 3.587804 3.660952 1.399134 3.651206 4.950852 18 C 3.694934 4.496152 5.963397 4.307602 2.230850 19 C 4.454822 4.435637 2.456127 4.848480 5.850407 20 C 4.761944 4.831700 2.446737 4.699524 6.201519 21 C 4.965130 2.543979 3.741617 6.208316 5.466570 22 C 3.929354 4.627525 6.235249 4.774614 2.449222 23 C 5.083149 5.113827 2.797788 5.184875 6.549989 24 C 4.966428 5.625725 7.113984 5.368365 3.597957 25 C 5.710051 3.501797 4.358717 6.668926 6.190402 26 C 6.195865 6.740206 8.397982 6.653296 4.744320 27 C 5.260379 5.917254 7.161819 5.416251 4.145361 28 C 7.392910 7.879650 9.515109 7.733626 5.995122 29 C 6.625827 7.186114 8.439658 6.694641 5.532196 30 C 7.585372 8.082328 9.541212 7.758720 6.332376 31 C 8.960369 9.406213 10.845397 9.066068 7.742242 32 H 1.091230 2.833318 2.644991 2.146387 2.104085 33 H 2.799295 1.090351 3.484025 4.167229 2.589172 34 H 2.787845 1.087558 2.837303 4.263296 3.157702 35 H 2.178771 4.220743 3.557613 1.089210 2.780856 36 H 2.179312 4.272326 2.725291 1.091366 3.454400 37 H 2.166132 4.720699 4.033451 1.091924 2.713066 38 H 3.240831 2.429503 2.771205 3.813891 3.779320 39 H 3.785450 3.896979 2.135459 3.676438 4.990896 40 H 5.162066 5.118495 3.429883 5.619155 6.485019 41 H 5.641867 5.735118 3.428744 5.403204 7.056623 42 H 5.158535 2.881448 4.044681 6.486467 5.650108 43 H 4.959709 5.505040 7.232754 5.809284 3.506319 44 H 6.560054 4.485023 5.160793 7.391792 7.028471 45 H 6.377802 6.889921 8.646839 6.962527 4.872328 46 H 4.620578 5.352704 6.341279 4.655234 3.748947 47 H 8.326563 8.764092 10.486999 8.708261 6.886577 48 H 7.089500 7.633452 8.702185 7.018080 6.161279 16 17 18 19 20 16 C 0.000000 17 C 2.368579 0.000000 18 C 6.687462 6.884630 0.000000 19 C 1.385122 2.784626 8.044146 0.000000 20 C 2.755796 1.393039 8.215452 2.425401 0.000000 21 C 3.907704 4.434574 6.842936 4.696811 5.149787 22 C 6.692257 7.346079 1.372862 8.039261 8.606597 23 C 2.362237 2.383256 8.695354 1.384640 1.383728 24 C 7.974163 7.883554 1.474021 9.324779 9.249115 25 C 5.036181 4.495857 7.289332 5.740694 5.257827 26 C 9.174234 9.233706 2.513623 10.539174 10.596406 27 C 8.206863 7.700617 2.493125 9.509943 9.069516 28 C 10.381703 10.245032 3.785560 11.740650 11.621710 29 C 9.534550 8.881920 3.773156 10.822820 10.242493 30 C 10.551489 10.094895 4.284589 11.877659 11.468687 31 C 11.901214 11.320684 5.712076 13.214621 12.686485 32 H 2.756956 3.865509 4.311311 3.984094 4.833486 33 H 4.157937 4.518235 3.669283 5.493628 5.777546 34 H 2.911372 4.132624 4.832825 4.188423 5.131032 35 H 4.562927 3.854200 4.157204 5.574892 4.995446 36 H 3.365389 3.039961 5.375696 4.142858 3.871063 37 H 4.551021 4.656381 4.292427 5.509654 5.597393 38 H 4.062864 2.943374 4.994507 5.124938 4.267507 39 H 3.350815 1.081215 6.697282 3.865803 2.141194 40 H 2.152854 3.866304 8.685526 1.081739 3.410119 41 H 3.837992 2.163876 8.984736 3.400425 1.082249 42 H 3.846980 4.917875 7.107416 4.566798 5.515669 43 H 7.605202 8.382027 2.217521 8.940028 9.628128 44 H 5.924909 5.060575 7.995333 6.531693 5.736040 45 H 9.278933 9.605715 2.744759 10.645316 10.942265 46 H 7.469781 6.763356 2.688078 8.727690 8.119286 47 H 11.299663 11.264438 4.656211 12.667066 12.639857 48 H 9.887146 8.980276 4.638350 11.123068 10.309331 21 22 23 24 25 21 C 0.000000 22 C 6.888728 0.000000 23 C 5.239191 8.879687 0.000000 24 C 7.835885 2.540371 9.866557 0.000000 25 C 2.101786 7.698863 5.810401 7.983546 0.000000 26 C 8.843945 3.024312 11.158398 1.405795 9.067134 27 C 8.048547 3.785269 9.861791 1.404793 7.843555 28 C 9.889757 4.408903 12.278872 2.429869 9.901090 29 C 9.183061 4.965812 11.108849 2.430211 8.789532 30 C 10.050667 5.224221 12.264166 2.810660 9.780514 31 C 11.277510 6.627511 13.543212 4.238155 10.859077 32 H 5.017981 4.211111 4.849810 5.697213 6.111754 33 H 3.176602 3.866332 6.153900 4.705060 3.872108 34 H 2.648406 4.653855 5.121588 6.101290 4.151927 35 H 6.483520 4.918516 5.723632 4.969954 6.615920 36 H 6.263022 5.792202 4.326691 6.439214 6.713909 37 H 7.079429 4.621372 5.945803 5.357509 7.675855 38 H 3.727830 5.725935 5.169225 5.697501 3.200915 39 H 4.795779 7.348721 3.363869 7.529869 4.420108 40 H 5.205794 8.529950 2.161019 10.028710 6.483605 41 H 5.929043 9.478769 2.144715 9.924437 5.726184 42 H 1.078937 6.946338 5.337498 8.213446 3.158383 43 H 7.616535 1.078086 9.844751 2.947824 8.498835 44 H 3.144717 8.517972 6.417772 8.549404 1.079280 45 H 8.964240 2.724415 11.382291 2.165649 9.414746 46 H 7.489913 4.060437 8.979426 2.149667 7.177385 47 H 10.716659 5.062245 13.257129 3.409758 10.789716 48 H 9.535449 5.906373 11.279092 3.410265 8.919264 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385440 2.789957 0.000000 29 C 2.789885 1.387099 2.427409 0.000000 30 C 2.415173 2.415168 1.404688 1.402947 0.000000 31 C 3.720115 3.720992 2.454375 2.453753 1.427496 32 H 6.814913 6.165146 8.087524 7.546698 8.415326 33 H 5.762679 5.054004 6.876586 6.292930 7.112999 34 H 7.108824 6.592858 8.336753 7.900618 8.694858 35 H 6.318522 4.758762 7.264908 5.951929 7.114356 36 H 7.737482 6.421671 8.806555 7.671228 8.784725 37 H 6.531802 5.544423 7.631362 6.802101 7.756152 38 H 7.008610 5.389916 7.877000 6.472306 7.649334 39 H 8.911857 7.168281 9.817188 8.259288 9.533025 40 H 11.182708 10.322159 12.431919 11.661333 12.659160 41 H 11.299151 9.614998 12.253877 10.713531 11.993955 42 H 9.150770 8.585810 10.274933 9.774035 10.566460 43 H 2.913196 4.327025 4.249282 5.325157 5.300098 44 H 9.630405 8.262611 10.353405 9.089229 10.110106 45 H 1.082566 3.403700 2.126932 3.872325 3.387904 46 H 3.394050 1.081408 3.871352 2.141837 3.395699 47 H 2.144271 3.872658 1.082703 3.409024 2.159717 48 H 3.872732 2.146162 3.409224 1.082849 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.816011 0.000000 33 H 8.431849 3.253958 0.000000 34 H 10.056782 2.633612 1.772226 0.000000 35 H 8.356754 3.059317 4.297118 4.779287 0.000000 36 H 10.068168 2.486536 4.740865 4.553428 1.773389 37 H 9.066043 2.469764 4.858870 4.900395 1.770912 38 H 8.820292 4.055239 2.622572 3.477642 3.515582 39 H 10.691026 4.329353 4.565716 4.595370 3.562660 40 H 14.022148 4.508479 6.167392 4.669345 6.441850 41 H 13.151291 5.808673 6.629473 6.127427 5.550487 42 H 11.838003 4.987109 3.554024 2.549353 6.916831 43 H 6.632495 5.139224 4.708393 5.434290 5.971373 44 H 11.092974 7.044725 4.770041 5.203273 7.219928 45 H 4.579380 6.842109 5.927662 7.098488 6.787565 46 H 4.592887 5.613626 4.610104 6.123144 3.889282 47 H 2.678396 8.958171 7.741950 9.155420 8.286651 48 H 2.677604 8.078002 6.804161 8.441163 6.156136 36 37 38 39 40 36 H 0.000000 37 H 1.768181 0.000000 38 H 4.039107 4.840993 0.000000 39 H 3.208799 4.736312 2.457367 0.000000 40 H 4.937834 6.150321 6.101274 4.947478 0.000000 41 H 4.539616 6.301025 4.809739 2.486294 4.298411 42 H 6.525232 7.257998 4.554520 5.453674 4.864515 43 H 6.819550 5.575445 6.722283 8.407692 9.361488 44 H 7.411093 8.429686 3.728530 4.823930 7.309725 45 H 8.045396 6.758132 7.507758 9.395735 11.199759 46 H 5.595046 4.922065 4.518978 6.172531 9.593428 47 H 9.790243 8.550194 8.891442 10.864686 13.319204 48 H 7.916881 7.203304 6.580504 8.251926 12.019590 41 42 43 44 45 41 H 0.000000 42 H 6.383966 0.000000 43 H 10.520103 7.599171 0.000000 44 H 6.024925 4.172231 9.319490 0.000000 45 H 11.716507 9.148094 2.245896 10.058780 0.000000 46 H 8.615278 8.091736 4.808057 7.572243 4.299087 47 H 13.295086 11.052731 4.690789 11.247870 2.446037 48 H 10.677750 10.214441 6.345982 9.105111 4.955153 46 47 48 46 H 0.000000 47 H 4.954054 0.000000 48 H 2.469712 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2684219 0.0616551 0.0587435 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 3072.4482926915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000409 -0.000159 0.000230 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1639 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1649 1445. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408060 A.U. after 12 cycles NFock= 12 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 -0.000064937 0.000006552 -0.000011872 2 9 0.000000787 -0.000005538 -0.000002428 3 9 -0.000008593 0.000025255 0.000005615 4 8 0.000215462 0.000037978 0.000134342 5 7 0.000705830 0.000486409 0.000465008 6 7 0.000013563 -0.000013464 0.000013939 7 7 0.000059187 0.000044298 0.000045522 8 7 -0.000037606 -0.000020585 -0.000023515 9 7 0.037811678 0.011863943 -0.016741783 10 6 -0.000249346 -0.000088708 0.000107504 11 6 -0.000009193 0.000086839 -0.000081713 12 6 -0.000290686 -0.000220258 -0.000194384 13 6 0.000010091 -0.000013261 -0.000012500 14 6 0.000013368 -0.000008113 0.000010913 15 6 -0.000035036 -0.000078614 0.000047406 16 6 0.000004128 -0.000013395 -0.000000423 17 6 -0.000007519 0.000042660 0.000015312 18 6 -0.000042007 0.000010729 0.000076302 19 6 -0.000010329 0.000041350 0.000010097 20 6 0.000015220 -0.000069151 -0.000017790 21 6 -0.000487306 -0.000340868 -0.000319165 22 6 0.000003930 0.000104604 -0.000027348 23 6 0.000002293 -0.000000964 -0.000000743 24 6 0.000172410 -0.000070157 -0.000102578 25 6 -0.000044485 -0.000026495 -0.000021890 26 6 -0.000246764 -0.000036087 0.000009382 27 6 -0.000178209 0.000017239 0.000190881 28 6 0.000070936 0.000142214 -0.000578655 29 6 0.000518188 0.000007638 0.000319683 30 6 -0.001137256 -0.000348662 0.000491702 31 6 -0.036878590 -0.011565476 0.016328782 32 1 0.000041873 -0.000059824 -0.000000847 33 1 0.000027970 -0.000029044 -0.000169113 34 1 0.000122779 0.000088287 0.000094750 35 1 0.000016766 -0.000009945 0.000005715 36 1 0.000003065 0.000033180 -0.000032263 37 1 -0.000033335 -0.000010911 0.000007808 38 1 -0.000161730 -0.000039595 -0.000111894 39 1 -0.000009413 0.000029963 0.000004569 40 1 0.000004973 -0.000022556 -0.000005731 41 1 -0.000002652 0.000010622 0.000002443 42 1 0.000095885 0.000060608 0.000067313 43 1 0.000010826 -0.000054359 -0.000018881 44 1 0.000007360 0.000005656 0.000008816 45 1 -0.000029009 0.000018127 0.000018784 46 1 -0.000010183 -0.000040285 0.000002584 47 1 0.000020298 0.000012663 0.000013633 48 1 0.000005317 0.000009500 -0.000023290 ------------------------------------------------------------------- Cartesian Forces: Max 0.037811678 RMS 0.005010879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043020014 RMS 0.002669515 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 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)= 0.00315892 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33062 -0.00004 0.00000 -0.00004 -0.00004 3.33057 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57925 -0.00000 0.00000 -0.00000 -0.00000 2.57925 R4 2.56431 0.00000 0.00000 0.00000 0.00000 2.56431 R5 2.68112 0.00001 0.00000 0.00001 0.00001 2.68113 R6 1.84204 -0.00000 0.00000 -0.00000 -0.00000 1.84204 R7 2.57204 0.00000 0.00000 0.00000 0.00000 2.57204 R8 2.75965 0.00000 0.00000 0.00000 0.00000 2.75965 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56646 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97160 -0.00001 0.00000 -0.00001 -0.00001 2.97159 R17 2.93564 0.00000 0.00000 0.00000 0.00000 2.93564 R18 2.91826 -0.00000 0.00000 -0.00000 -0.00000 2.91825 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85802 0.00001 0.00000 0.00001 0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06046 -0.00000 0.00000 -0.00000 -0.00000 2.06046 R23 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R29 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04516 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88740 0.00000 0.00000 0.00000 0.00000 1.88740 A3 2.10664 0.00001 0.00000 0.00001 0.00001 2.10665 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27024 -0.00000 0.00000 -0.00000 -0.00000 2.27023 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79839 0.00000 0.00000 0.00000 0.00000 1.79839 A8 1.79876 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87210 -0.00001 0.00000 -0.00001 -0.00001 1.87209 A10 1.90438 -0.00002 0.00000 -0.00002 -0.00002 1.90436 A11 1.92488 0.00000 0.00000 0.00000 0.00000 1.92488 A12 1.92099 0.00001 0.00000 0.00001 0.00001 1.92099 A13 1.90762 0.00001 0.00000 0.00001 0.00001 1.90763 A14 1.93293 0.00001 0.00000 0.00001 0.00001 1.93293 A15 1.94982 0.00000 0.00000 0.00000 0.00000 1.94982 A16 1.98303 0.00001 0.00000 0.00001 0.00001 1.98304 A17 1.85284 0.00000 0.00000 0.00000 0.00000 1.85284 A18 1.92213 0.00001 0.00000 0.00001 0.00001 1.92214 A19 1.88779 -0.00001 0.00000 -0.00001 -0.00001 1.88778 A20 1.86244 -0.00002 0.00000 -0.00002 -0.00002 1.86242 A21 1.96172 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A22 1.88729 0.00001 0.00000 0.00001 0.00001 1.88730 A23 1.87052 -0.00001 0.00000 -0.00001 -0.00001 1.87051 A24 1.89929 -0.00001 0.00000 -0.00001 -0.00001 1.89928 A25 1.94236 0.00001 0.00000 0.00001 0.00001 1.94237 A26 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A27 2.15185 -0.00000 0.00000 -0.00000 -0.00000 2.15185 A28 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A29 2.02249 -0.00000 0.00000 -0.00000 -0.00000 2.02249 A30 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A31 1.93261 0.00000 0.00000 0.00000 0.00000 1.93262 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89949 -0.00001 0.00000 -0.00001 -0.00001 1.89948 A34 1.89487 0.00000 0.00000 0.00001 0.00001 1.89488 A35 1.88786 0.00000 0.00000 0.00000 0.00000 1.88786 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20511 A39 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A40 2.03234 -0.00000 0.00000 -0.00000 -0.00000 2.03234 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13619 0.00000 0.00000 0.00000 0.00000 2.13619 A43 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 A44 2.08253 -0.00000 0.00000 -0.00000 -0.00000 2.08253 A45 1.99615 -0.00004 0.00000 -0.00005 -0.00005 1.99610 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20434 0.00002 0.00000 0.00002 0.00002 2.20436 A48 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13547 -0.00000 0.00000 -0.00000 -0.00000 2.13547 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99612 0.00000 0.00000 0.00000 0.00000 1.99613 A67 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10196 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09312 -0.00006 0.00000 -0.00007 -0.00007 2.09305 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09666 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09792 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 A85 3.14125 0.00001 0.00000 0.00001 0.00001 3.14126 D1 0.00926 0.00001 0.00000 0.00001 0.00001 0.00927 D2 3.11154 0.00003 0.00000 0.00003 0.00003 3.11157 D3 -0.00481 -0.00001 0.00000 -0.00001 -0.00001 -0.00482 D4 3.13611 0.00003 0.00000 0.00004 0.00004 3.13615 D5 -2.77632 -0.00011 0.00000 -0.00013 -0.00013 -2.77645 D6 -0.69582 -0.00012 0.00000 -0.00014 -0.00014 -0.69596 D7 1.43102 -0.00012 0.00000 -0.00014 -0.00014 1.43088 D8 -3.11140 -0.00014 0.00000 -0.00017 -0.00017 -3.11156 D9 -0.00826 0.00003 0.00000 0.00003 0.00003 -0.00823 D10 -0.98396 -0.00006 0.00000 -0.00007 -0.00007 -0.98403 D11 1.11293 -0.00006 0.00000 -0.00007 -0.00007 1.11285 D12 -3.12328 -0.00006 0.00000 -0.00008 -0.00008 -3.12335 D13 2.20510 -0.00026 0.00000 -0.00031 -0.00031 2.20480 D14 -1.98119 -0.00027 0.00000 -0.00031 -0.00031 -1.98150 D15 0.06579 -0.00027 0.00000 -0.00032 -0.00032 0.06548 D16 0.00568 -0.00003 0.00000 -0.00003 -0.00003 0.00564 D17 -3.13843 0.00001 0.00000 0.00001 0.00001 -3.13842 D18 3.10405 0.00016 0.00000 0.00019 0.00019 3.10424 D19 -0.04006 0.00020 0.00000 0.00023 0.00023 -0.03983 D20 -0.01101 -0.00000 0.00000 -0.00000 -0.00000 -0.01101 D21 -3.11048 -0.00002 0.00000 -0.00003 -0.00003 -3.11050 D22 0.00732 -0.00001 0.00000 -0.00001 -0.00001 0.00731 D23 -3.13542 -0.00002 0.00000 -0.00002 -0.00002 -3.13544 D24 0.00842 -0.00001 0.00000 -0.00002 -0.00002 0.00840 D25 -3.13515 -0.00002 0.00000 -0.00002 -0.00002 -3.13517 D26 -0.00049 0.00002 0.00000 0.00002 0.00002 -0.00047 D27 -3.13945 -0.00002 0.00000 -0.00002 -0.00002 -3.13948 D28 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92296 -0.00001 0.00000 -0.00001 -0.00001 -0.92297 D31 1.26469 0.00001 0.00000 0.00001 0.00001 1.26470 D32 -2.97709 0.00000 0.00000 0.00000 0.00000 -2.97709 D33 -2.99275 0.00001 0.00000 0.00002 0.00002 -2.99273 D34 -0.80510 0.00003 0.00000 0.00004 0.00004 -0.80506 D35 1.23631 0.00002 0.00000 0.00003 0.00003 1.23633 D36 1.16397 -0.00000 0.00000 -0.00000 -0.00000 1.16397 D37 -2.93157 0.00002 0.00000 0.00002 0.00002 -2.93154 D38 -0.89016 0.00000 0.00000 0.00001 0.00001 -0.89015 D39 1.13840 0.00001 0.00000 0.00001 0.00001 1.13841 D40 -0.95154 0.00001 0.00000 0.00001 0.00001 -0.95153 D41 -3.04655 0.00001 0.00000 0.00001 0.00001 -3.04654 D42 -3.09493 -0.00001 0.00000 -0.00001 -0.00001 -3.09495 D43 1.09832 -0.00001 0.00000 -0.00001 -0.00001 1.09830 D44 -0.99669 -0.00001 0.00000 -0.00001 -0.00001 -0.99670 D45 -0.98358 0.00001 0.00000 0.00001 0.00001 -0.98356 D46 -3.07351 0.00001 0.00000 0.00001 0.00001 -3.07350 D47 1.11467 0.00001 0.00000 0.00001 0.00001 1.11468 D48 -3.10111 -0.00001 0.00000 -0.00001 -0.00001 -3.10112 D49 0.05145 -0.00003 0.00000 -0.00003 -0.00003 0.05142 D50 1.12801 -0.00000 0.00000 -0.00000 -0.00000 1.12801 D51 -2.00261 -0.00002 0.00000 -0.00003 -0.00003 -2.00264 D52 -0.99124 -0.00002 0.00000 -0.00003 -0.00003 -0.99127 D53 2.16133 -0.00004 0.00000 -0.00005 -0.00005 2.16128 D54 1.11896 0.00002 0.00000 0.00003 0.00003 1.11899 D55 -0.99069 0.00003 0.00000 0.00004 0.00004 -0.99065 D56 -3.07264 0.00003 0.00000 0.00003 0.00003 -3.07261 D57 -1.10199 0.00001 0.00000 0.00001 0.00001 -1.10198 D58 3.07155 0.00001 0.00000 0.00002 0.00002 3.07157 D59 0.98959 0.00001 0.00000 0.00001 0.00001 0.98961 D60 -3.13120 0.00002 0.00000 0.00003 0.00003 -3.13118 D61 1.04234 0.00003 0.00000 0.00004 0.00004 1.04237 D62 -1.03962 0.00003 0.00000 0.00003 0.00003 -1.03959 D63 1.92989 -0.00004 0.00000 -0.00005 -0.00005 1.92984 D64 -1.25654 -0.00002 0.00000 -0.00002 -0.00002 -1.25657 D65 -2.15094 -0.00003 0.00000 -0.00003 -0.00003 -2.15097 D66 0.94581 -0.00001 0.00000 -0.00001 -0.00001 0.94580 D67 -0.10591 -0.00004 0.00000 -0.00005 -0.00005 -0.10596 D68 2.99084 -0.00002 0.00000 -0.00002 -0.00002 2.99082 D69 0.00645 -0.00002 0.00000 -0.00002 -0.00002 0.00643 D70 -3.13459 -0.00002 0.00000 -0.00003 -0.00003 -3.13462 D71 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D72 -0.00347 -0.00001 0.00000 -0.00001 -0.00001 -0.00348 D73 3.13505 0.00001 0.00000 0.00001 0.00001 3.13506 D74 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D75 0.00365 -0.00001 0.00000 -0.00001 -0.00001 0.00364 D76 -3.12889 -0.00002 0.00000 -0.00002 -0.00002 -3.12891 D77 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D78 0.00274 -0.00001 0.00000 -0.00001 -0.00001 0.00273 D79 0.00147 0.00001 0.00000 0.00001 0.00001 0.00148 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00191 0.00002 0.00000 0.00002 0.00002 -0.00189 D82 -3.14015 -0.00001 0.00000 -0.00001 -0.00001 -3.14016 D83 3.13054 0.00003 0.00000 0.00004 0.00004 3.13057 D84 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D85 -0.00014 0.00002 0.00000 0.00002 0.00002 -0.00012 D86 -3.14098 -0.00003 0.00000 -0.00004 -0.00004 -3.14102 D87 -3.14049 0.00002 0.00000 0.00003 0.00003 -3.14046 D88 0.00186 -0.00003 0.00000 -0.00003 -0.00003 0.00183 D89 -3.10197 -0.00003 0.00000 -0.00003 -0.00003 -3.10200 D90 0.03889 -0.00000 0.00000 -0.00000 -0.00000 0.03889 D91 0.03833 -0.00004 0.00000 -0.00004 -0.00004 0.03828 D92 -3.10400 -0.00001 0.00000 -0.00001 -0.00001 -3.10402 D93 3.14129 0.00001 0.00000 0.00002 0.00002 3.14130 D94 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D95 -0.00104 0.00002 0.00000 0.00002 0.00002 -0.00101 D96 3.14139 0.00001 0.00000 0.00001 0.00001 3.14140 D97 -3.14105 -0.00003 0.00000 -0.00003 -0.00003 -3.14109 D98 -0.00030 -0.00002 0.00000 -0.00002 -0.00002 -0.00032 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13797 0.00001 0.00000 0.00001 0.00001 3.13799 D101 -3.14081 0.00001 0.00000 0.00001 0.00001 -3.14080 D102 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D103 0.00150 -0.00002 0.00000 -0.00002 -0.00002 0.00149 D104 -3.13688 -0.00003 0.00000 -0.00003 -0.00003 -3.13691 D105 3.14116 -0.00001 0.00000 -0.00001 -0.00001 3.14115 D106 0.00065 -0.00003 0.00000 -0.00004 -0.00004 0.00061 D107 -0.00115 0.00002 0.00000 0.00002 0.00002 -0.00112 D108 3.14153 -0.00001 0.00000 -0.00001 -0.00001 3.14152 D109 -0.00091 0.00001 0.00000 0.00001 0.00001 -0.00091 D110 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D111 3.13753 0.00002 0.00000 0.00002 0.00002 3.13755 D112 -0.00226 0.00001 0.00000 0.00001 0.00001 -0.00226 D113 0.00020 -0.00001 0.00000 -0.00001 -0.00001 0.00019 D114 -3.14080 -0.00001 0.00000 -0.00001 -0.00001 -3.14082 D115 3.14071 0.00001 0.00000 0.00002 0.00002 3.14073 D116 -0.00030 0.00001 0.00000 0.00002 0.00002 -0.00028 D117 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13973 0.00001 0.00000 0.00001 0.00001 3.13975 D120 -0.00215 0.00001 0.00000 0.00001 0.00001 -0.00214 D121 0.00041 0.00000 0.00000 0.00000 0.00000 0.00042 D122 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.044857 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-2.002582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748435 -1.721035 2.548039 2 9 0 -3.588050 -1.146867 1.744470 3 9 0 -7.060928 -1.211528 -1.409823 4 8 0 -0.923240 0.299317 -1.307830 5 7 0 -2.146945 2.078162 0.709422 6 7 0 1.557246 -1.009953 0.216383 7 7 0 -1.847650 2.795012 -0.408187 8 7 0 -3.401493 3.873684 0.817540 9 7 0 8.718283 0.920151 -1.619378 10 6 0 -1.592308 -0.203771 -0.162305 11 6 0 -0.891923 -1.555621 0.231031 12 6 0 -1.458855 0.822439 0.996298 13 6 0 -3.078032 -0.473859 -0.485505 14 6 0 -0.815578 -2.525569 -0.961642 15 6 0 0.479619 -1.372293 0.841465 16 6 0 -3.997398 -0.929092 0.460762 17 6 0 -3.577094 -0.280859 -1.778279 18 6 0 2.664483 -0.969601 1.044407 19 6 0 -5.331024 -1.184089 0.186930 20 6 0 -4.909035 -0.521573 -2.107751 21 6 0 -3.071621 2.742371 1.426026 22 6 0 2.411577 -1.324966 2.346123 23 6 0 -5.759257 -0.969689 -1.112253 24 6 0 3.968677 -0.567783 0.487099 25 6 0 -2.629533 3.857647 -0.299725 26 6 0 5.133125 -0.555709 1.274433 27 6 0 4.068420 -0.185735 -0.860962 28 6 0 6.353318 -0.175141 0.739515 29 6 0 5.284735 0.196767 -1.407507 30 6 0 6.438458 0.205184 -0.609765 31 6 0 7.693638 0.598710 -1.165884 32 1 0 -1.519166 -2.010258 0.999573 33 1 0 -0.402234 1.042229 1.151562 34 1 0 -1.877212 0.430952 1.920688 35 1 0 -0.188524 -2.117233 -1.753124 36 1 0 -1.810579 -2.720248 -1.365567 37 1 0 -0.388660 -3.476117 -0.635306 38 1 0 -1.100775 1.255932 -1.367284 39 1 0 -2.895235 0.059835 -2.545105 40 1 0 -6.002307 -1.534420 0.959463 41 1 0 -5.277523 -0.368021 -3.113685 42 1 0 -3.467970 2.374139 2.359523 43 1 0 3.090043 -1.376098 3.182384 44 1 0 -2.638209 4.637463 -1.045820 45 1 0 5.093887 -0.848224 2.316000 46 1 0 3.179297 -0.191163 -1.476498 47 1 0 7.241195 -0.172026 1.359146 48 1 0 5.345527 0.489365 -2.448317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447527 0.000000 3 F 8.769859 4.691975 0.000000 4 O 4.663051 4.302231 6.321730 0.000000 5 N 5.118363 3.680885 6.281758 2.954835 0.000000 6 N 2.568353 5.369159 8.772577 3.192213 4.847739 7 N 5.989459 4.816776 6.650857 2.809339 1.361066 8 N 7.177564 5.108809 6.649210 4.840975 2.193053 9 N 9.373458 12.924158 15.923927 9.666512 11.172174 10 C 3.889362 2.916883 5.698919 1.418794 2.504945 11 C 2.843706 3.118762 6.392763 2.410367 3.874057 12 C 3.708004 2.995229 6.427259 2.422715 1.460344 13 C 5.039810 2.384502 4.154754 2.432518 2.967757 14 C 3.925719 4.112233 6.397809 2.848055 5.075364 15 C 1.762464 4.172788 7.871085 3.062966 4.338423 16 C 5.244696 1.364881 3.600565 3.753312 3.539715 17 C 6.285009 3.627651 3.624776 2.756967 3.714696 18 C 2.548883 6.294099 10.033214 4.473805 5.705341 19 C 6.543926 2.337793 2.354345 4.885014 4.588424 20 C 7.424423 4.120146 2.365119 4.147324 4.724852 21 C 5.981116 3.936277 6.292053 4.249473 1.345259 22 C 1.721535 6.032348 10.190601 5.206791 5.919476 23 C 7.504154 3.592548 1.356975 5.003568 5.065243 24 C 3.993423 7.682476 11.210036 5.282469 6.667179 25 C 7.116328 5.490232 6.823937 4.073012 2.101865 26 C 4.712279 8.753816 12.503210 6.639180 7.762470 27 C 5.000074 8.144543 11.189990 5.035041 6.798684 28 C 6.088946 10.039172 13.624821 7.573970 8.793904 29 C 6.316829 9.511394 12.425727 6.209622 7.953044 30 C 6.786634 10.387556 13.597080 7.395319 8.885800 31 C 8.210377 11.781073 14.867202 8.623246 10.126333 32 H 2.761053 2.362328 6.095431 3.318640 4.146500 33 H 3.303002 3.910639 7.481866 2.621445 2.076694 34 H 3.452339 2.333994 6.376594 3.369083 2.062334 35 H 4.419827 4.973083 6.940324 2.564724 5.244129 36 H 4.781558 3.912450 5.462999 3.147773 5.238650 37 H 3.808804 4.617882 7.088540 3.871946 5.979120 38 H 5.254681 4.652203 6.450860 0.974765 2.466423 39 H 6.510602 4.509609 4.500914 2.340291 3.901990 40 H 6.937645 2.568087 2.615044 5.856631 5.289337 41 H 8.378421 5.202172 2.606757 4.760907 5.513662 42 H 5.880822 3.576337 6.322525 4.922399 2.134372 43 H 2.450409 6.834988 11.142605 6.251038 6.743404 44 H 8.050819 6.492025 7.341910 4.672181 3.142012 45 H 4.438310 8.705853 12.718227 7.117220 7.973361 46 H 4.944340 7.555461 10.291152 4.135194 6.188452 47 H 6.780032 10.879859 14.604741 8.601914 9.675880 48 H 7.140218 10.003275 12.565494 6.374502 8.284487 6 7 8 9 10 6 N 0.000000 7 N 5.144042 0.000000 8 N 6.985728 2.253967 0.000000 9 N 7.640404 10.799122 12.710267 0.000000 10 C 3.273076 3.019662 4.567154 10.473516 0.000000 11 C 2.509262 4.500002 6.009933 10.095024 1.572498 12 C 3.614249 2.452505 3.621587 10.508351 1.553474 13 C 4.718670 3.493613 4.550130 11.932392 1.544273 14 C 3.052069 5.447941 7.127614 10.158745 2.575459 15 C 1.297420 4.933989 6.525633 8.898687 2.581836 16 C 5.560605 4.386963 4.852737 13.016729 2.588197 17 C 5.556231 3.785381 4.901973 12.354917 2.560603 18 C 1.383194 6.053238 7.765626 6.878620 4.490314 19 C 6.890534 5.321776 5.449938 14.320391 3.880849 20 C 6.888607 4.822897 5.490747 13.712070 3.858294 21 C 6.080262 2.205723 1.326250 12.312466 3.659361 22 C 2.316227 6.534635 7.946969 7.780764 4.855964 23 C 7.436270 5.474427 5.722011 14.609170 4.341946 24 C 2.466536 6.777875 8.611343 5.404623 5.610595 25 C 6.441197 1.323744 1.358109 11.795902 4.194024 26 C 3.756690 7.924000 9.626422 4.837939 6.886184 27 C 2.854120 6.640011 8.665787 4.839360 5.703708 28 C 4.896211 8.797437 10.561979 3.515267 7.996691 29 C 4.241151 7.656399 9.691291 3.515313 7.000334 30 C 5.097578 8.683745 10.598100 2.593858 8.053611 31 C 6.492593 9.820083 11.737179 1.165709 9.374430 32 H 3.328409 5.017998 6.180377 10.965927 2.149117 33 H 2.987570 2.755774 4.138147 9.532935 2.166804 34 H 4.095897 3.318631 3.923363 11.181945 2.196112 35 H 2.855300 5.356465 7.267915 9.411418 2.857036 36 H 4.095109 5.597861 7.125792 11.143332 2.797881 37 H 3.254826 6.442616 8.075116 10.160314 3.518628 38 H 3.835011 1.961239 4.113318 9.828031 1.955585 39 H 5.347415 3.625610 5.109709 11.682076 2.728523 40 H 7.614071 6.154317 6.002664 15.145003 4.741000 41 H 7.629908 5.393378 6.079974 14.134176 4.724238 42 H 6.426347 3.234623 2.151922 12.901570 4.064892 43 H 3.358674 7.393996 8.677139 7.746403 5.872453 44 H 7.147608 2.103850 2.153618 11.963163 5.031109 45 H 4.116113 8.299356 9.834292 5.634767 7.159786 46 H 2.483408 5.943798 8.067986 5.651176 4.949291 47 H 5.857927 9.722854 11.398593 3.499463 8.963626 48 H 4.868229 7.824317 9.931254 3.499742 7.337564 11 12 13 14 15 11 C 0.000000 12 C 2.561682 0.000000 13 C 2.542185 2.549090 0.000000 14 C 1.539186 3.931474 3.091103 0.000000 15 C 1.512404 2.932321 3.901911 2.501754 0.000000 16 C 3.176365 3.130314 1.395669 3.833530 4.514980 17 C 3.587825 3.660940 1.399134 3.651245 4.950879 18 C 3.695000 4.496180 5.963461 4.307678 2.230914 19 C 4.454840 4.435643 2.456129 4.848509 5.850419 20 C 4.761968 4.831690 2.446739 4.699569 6.201547 21 C 4.965062 2.543977 3.741407 6.208211 5.466579 22 C 3.929367 4.627485 6.235247 4.774650 2.449224 23 C 5.083176 5.113822 2.797790 5.184922 6.550014 24 C 4.966571 5.625842 7.114132 5.368507 3.598102 25 C 5.710032 3.501807 4.358624 6.668883 6.190429 26 C 6.195944 6.740242 8.398046 6.653378 4.744407 27 C 5.260612 5.917483 7.162106 5.416493 4.145561 28 C 7.393091 7.879793 9.515264 7.733790 5.995324 29 C 6.626218 7.186498 8.440124 6.695052 5.532537 30 C 7.585634 8.082573 9.541494 7.758985 6.332635 31 C 8.961270 9.407083 10.846298 9.066950 7.743150 32 H 1.091231 2.833341 2.645003 2.146379 2.104076 33 H 2.799285 1.090349 3.484021 4.167213 2.589159 34 H 2.787868 1.087558 2.837326 4.263321 3.157700 35 H 2.178773 4.220751 3.557639 1.089210 2.780871 36 H 2.179314 4.272324 2.725291 1.091368 3.454415 37 H 2.166130 4.720703 4.033450 1.091923 2.713086 38 H 3.240843 2.429539 2.771147 3.813874 3.779390 39 H 3.785483 3.896959 2.135461 3.676498 4.990940 40 H 5.162082 5.118506 3.429885 5.619179 6.485027 41 H 5.641897 5.735101 3.428745 5.403264 7.056660 42 H 5.158441 2.881440 4.044419 6.486328 5.650108 43 H 4.959714 5.504999 7.232744 5.809312 3.506313 44 H 6.560042 4.485034 5.160717 7.391758 7.028504 45 H 6.377886 6.889932 8.646898 6.962629 4.872410 46 H 4.620848 5.352996 6.341621 4.655487 3.749171 47 H 8.326739 8.764216 10.487148 8.708433 6.886766 48 H 7.089898 7.633867 8.702688 7.018493 6.161615 16 17 18 19 20 16 C 0.000000 17 C 2.368579 0.000000 18 C 6.687522 6.884708 0.000000 19 C 1.385123 2.784626 8.044216 0.000000 20 C 2.755796 1.393040 8.215534 2.425400 0.000000 21 C 3.907486 4.434298 6.843045 4.696525 5.149466 22 C 6.692254 7.346089 1.372847 8.039268 8.606613 23 C 2.362239 2.383257 8.695435 1.384640 1.383728 24 C 7.974308 7.883712 1.474100 9.324933 9.249278 25 C 5.036096 4.495689 7.289419 5.740556 5.257628 26 C 9.174309 9.233770 2.513646 10.539258 10.596476 27 C 8.207129 7.700935 2.493174 9.510223 9.069838 28 C 10.381882 10.245171 3.785714 11.740833 11.621855 29 C 9.534987 8.882432 3.773330 10.823277 10.243012 30 C 10.551763 10.095194 4.284774 11.877942 11.468989 31 C 11.902121 11.321575 5.712914 13.215533 12.687376 32 H 2.756967 3.865533 4.311368 3.984119 4.833513 33 H 4.157946 4.518215 3.669291 5.493631 5.777530 34 H 2.911408 4.132630 4.832847 4.188447 5.131041 35 H 4.562948 3.854259 4.157269 5.574933 4.995509 36 H 3.365397 3.039987 5.375772 4.142894 3.871102 37 H 4.551010 4.656412 4.292522 5.509667 5.597429 38 H 4.062820 2.943264 4.994639 5.124870 4.267395 39 H 3.350817 1.081215 6.697372 3.865803 2.141192 40 H 2.152855 3.866304 8.685591 1.081739 3.410119 41 H 3.837993 2.163877 8.984825 3.400424 1.082249 42 H 3.846677 4.917553 7.107539 4.566412 5.515284 43 H 7.605187 8.382031 2.217495 8.940021 9.628135 44 H 5.924839 5.060424 7.995421 6.531569 5.735852 45 H 9.279005 9.605777 2.744757 10.645399 10.942337 46 H 7.470105 6.763723 2.688115 8.728028 8.119653 47 H 11.299833 11.264575 4.656338 12.667243 12.640001 48 H 9.887619 8.980833 4.638502 11.123566 10.309899 21 22 23 24 25 21 C 0.000000 22 C 6.888779 0.000000 23 C 5.238858 8.879703 0.000000 24 C 7.836103 2.540444 9.866720 0.000000 25 C 2.101785 7.698882 5.810210 7.983727 0.000000 26 C 8.844105 3.024418 11.158479 1.405696 9.067224 27 C 8.048870 3.785283 9.862098 1.404698 7.843883 28 C 9.890028 4.409150 12.279040 2.429896 9.901263 29 C 9.183556 4.965929 11.109345 2.430242 8.790044 30 C 10.051038 5.224404 12.264464 2.810766 9.780852 31 C 11.278479 6.628340 13.544118 4.238914 10.859962 32 H 5.017914 4.211124 4.849842 5.697349 6.111742 33 H 3.176703 3.866280 6.153891 4.705158 3.872167 34 H 2.648389 4.653811 5.121601 6.101399 4.151923 35 H 6.483441 4.918540 5.723692 4.970082 6.615897 36 H 6.262861 5.792241 4.326741 6.439354 6.713822 37 H 7.079334 4.621439 5.945837 5.357666 7.675821 38 H 3.727777 5.725997 5.169128 5.697720 3.200891 39 H 4.795518 7.348743 3.363868 7.530036 4.419921 40 H 5.205530 8.529955 2.161019 10.028860 6.483483 41 H 5.928703 9.478792 2.144714 9.924604 5.725948 42 H 1.078937 6.946412 5.337079 8.213684 3.158382 43 H 7.616606 1.078083 9.844754 2.947869 8.498866 44 H 3.144717 8.517991 6.417593 8.549583 1.079280 45 H 8.964372 2.724515 11.382374 2.165555 9.414801 46 H 7.490277 4.060460 8.979785 2.149575 7.177755 47 H 10.716920 5.062470 13.257294 3.409760 10.789874 48 H 9.535982 5.906481 11.279634 3.410270 8.919830 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789694 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404440 1.402690 0.000000 31 C 3.720760 3.721631 2.454760 2.454130 1.428149 32 H 6.815001 6.165354 8.087724 7.547056 8.415576 33 H 5.762700 5.054196 6.876718 6.293271 7.113226 34 H 7.108866 6.593059 8.336914 7.900963 8.695087 35 H 6.318576 4.759013 7.265030 5.952361 7.114617 36 H 7.737562 6.421917 8.806711 7.671650 8.784987 37 H 6.531922 5.544646 7.631569 6.802484 7.756428 38 H 7.008725 5.390301 7.877186 6.472881 7.649701 39 H 8.911920 7.168621 9.817314 8.259829 9.533335 40 H 11.182796 10.322424 12.432115 11.661770 12.659436 41 H 11.299221 9.615334 12.254012 10.714071 11.994265 42 H 9.150972 8.586132 10.275259 9.774524 10.566852 43 H 2.913332 4.326989 4.249573 5.325193 5.300257 44 H 9.630485 8.262946 10.353556 9.089754 10.110446 45 H 1.082575 3.403464 2.127090 3.872072 3.387867 46 H 3.393811 1.081412 3.871094 2.141989 3.395650 47 H 2.144375 3.872411 1.082718 3.408535 2.159463 48 H 3.872487 2.146266 3.408736 1.082864 2.157668 31 32 33 34 35 31 C 0.000000 32 H 9.816908 0.000000 33 H 8.432699 3.253969 0.000000 34 H 10.057646 2.633658 1.772223 0.000000 35 H 8.357611 3.059313 4.297101 4.779311 0.000000 36 H 10.069036 2.486543 4.740845 4.553458 1.773384 37 H 9.066933 2.469740 4.858862 4.900417 1.770915 38 H 8.821236 4.055251 2.622635 3.477673 3.515583 39 H 10.691906 4.329386 4.565687 4.595368 3.562744 40 H 14.023061 4.508501 6.167401 4.669373 6.441885 41 H 13.152168 5.808707 6.629448 6.127429 5.550566 42 H 11.839010 4.987007 3.554137 2.549326 6.916724 43 H 6.633279 5.139225 4.708348 5.434237 5.971392 44 H 11.093827 7.044720 4.770092 5.203270 7.219914 45 H 4.579939 6.842206 5.927654 7.098507 6.787638 46 H 4.593435 5.613875 4.610350 6.123413 3.889536 47 H 2.678528 8.958366 7.742061 9.155559 8.286783 48 H 2.677725 8.078371 6.804524 8.441539 6.156571 36 37 38 39 40 36 H 0.000000 37 H 1.768184 0.000000 38 H 4.039039 4.840991 0.000000 39 H 3.208839 4.736371 2.457233 0.000000 40 H 4.937868 6.150325 6.101216 4.947479 0.000000 41 H 4.539668 6.301080 4.809612 2.486291 4.298410 42 H 6.525031 7.257868 4.554459 5.453385 4.864141 43 H 6.819582 5.575501 6.722352 8.407709 9.361478 44 H 7.411013 8.429660 3.728511 4.823753 7.309614 45 H 8.045500 6.758281 7.507856 9.395796 11.199848 46 H 5.595306 4.922281 4.519406 6.172913 9.593754 47 H 9.790409 8.550412 8.891622 10.864812 13.319392 48 H 7.917312 7.203678 6.581114 8.252516 12.020067 41 42 43 44 45 41 H 0.000000 42 H 6.383567 0.000000 43 H 10.520117 7.599271 0.000000 44 H 6.024692 4.172230 9.319522 0.000000 45 H 11.716579 9.148275 2.246033 10.058823 0.000000 46 H 8.615653 8.092095 4.808036 7.572614 4.298887 47 H 13.295222 11.053051 4.691061 11.248007 2.446169 48 H 10.678344 10.214962 6.346019 9.105699 4.954916 46 47 48 46 H 0.000000 47 H 4.953812 0.000000 48 H 2.469839 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683143 0.0616053 0.0586973 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 3071.5588655639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000435 0.000156 -0.000202 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3510 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1639 718. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463008 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000022896 0.000020827 0.000009195 2 9 0.000002828 -0.000005635 -0.000003007 3 9 -0.000003913 0.000025204 0.000006456 4 8 0.000214939 0.000029409 0.000138272 5 7 0.000703621 0.000480608 0.000462897 6 7 -0.000002507 -0.000008524 -0.000010197 7 7 0.000061048 0.000043148 0.000042248 8 7 -0.000035860 -0.000024771 -0.000021055 9 7 -0.016960054 -0.005320557 0.007506111 10 6 -0.000246520 -0.000077422 0.000102032 11 6 -0.000015066 0.000083765 -0.000080903 12 6 -0.000293575 -0.000215535 -0.000192665 13 6 0.000008713 -0.000016961 -0.000010797 14 6 0.000020499 -0.000011205 0.000008698 15 6 0.000024119 -0.000052373 -0.000011951 16 6 0.000001692 -0.000013693 0.000000249 17 6 -0.000006819 0.000042534 0.000013677 18 6 0.000010163 0.000042869 -0.000023159 19 6 -0.000008875 0.000040626 0.000010102 20 6 0.000016332 -0.000066337 -0.000017320 21 6 -0.000487827 -0.000335522 -0.000315356 22 6 -0.000027890 0.000077459 0.000039794 23 6 -0.000001114 -0.000001365 -0.000000916 24 6 -0.000044408 -0.000135202 0.000000551 25 6 -0.000042913 -0.000028051 -0.000022379 26 6 0.000106670 0.000037156 0.000000102 27 6 0.000054952 0.000123177 -0.000051508 28 6 -0.000024744 -0.000098955 0.000248868 29 6 -0.000230327 -0.000011757 -0.000146894 30 6 0.000509102 0.000162590 -0.000219916 31 6 0.016540577 0.005195061 -0.007320793 32 1 0.000042106 -0.000058922 -0.000000651 33 1 0.000028756 -0.000025060 -0.000168862 34 1 0.000121407 0.000087844 0.000094995 35 1 0.000017029 -0.000009627 0.000006176 36 1 0.000004970 0.000035336 -0.000027685 37 1 -0.000033774 -0.000011210 0.000006670 38 1 -0.000159346 -0.000035313 -0.000109749 39 1 -0.000009606 0.000028654 0.000004031 40 1 0.000005177 -0.000022066 -0.000005583 41 1 -0.000002143 0.000010442 0.000002589 42 1 0.000094913 0.000060360 0.000067083 43 1 0.000011852 -0.000055266 -0.000010958 44 1 0.000007392 0.000005333 0.000008691 45 1 0.000006235 0.000029293 0.000000684 46 1 0.000014124 -0.000029996 -0.000015241 47 1 -0.000011948 0.000010533 -0.000002877 48 1 -0.000002882 -0.000000902 0.000010252 ------------------------------------------------------------------- Cartesian Forces: Max 0.016960054 RMS 0.002249834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295390 RMS 0.001197828 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -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)= 0.00315524 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33057 0.00002 0.00000 0.00004 0.00004 3.33061 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57925 -0.00000 0.00000 -0.00000 -0.00000 2.57925 R4 2.56431 -0.00000 0.00000 -0.00001 -0.00001 2.56431 R5 2.68113 0.00000 0.00000 0.00001 0.00001 2.68114 R6 1.84204 0.00000 0.00000 0.00000 0.00000 1.84204 R7 2.57204 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.75965 -0.00001 0.00000 -0.00001 -0.00001 2.75964 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50151 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97159 -0.00001 0.00000 -0.00002 -0.00002 2.97158 R17 2.93564 0.00000 0.00000 0.00001 0.00001 2.93565 R18 2.91825 -0.00001 0.00000 -0.00002 -0.00002 2.91824 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85803 -0.00000 0.00000 -0.00001 -0.00001 2.85802 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06046 -0.00000 0.00000 -0.00000 -0.00000 2.06046 R23 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R24 2.63743 -0.00000 0.00000 -0.00000 -0.00000 2.63743 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R28 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R30 2.63246 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88740 0.00000 0.00000 0.00001 0.00001 1.88741 A3 2.10665 0.00001 0.00000 0.00001 0.00001 2.10667 A4 1.90552 0.00000 0.00000 0.00000 0.00000 1.90552 A5 2.27023 -0.00000 0.00000 -0.00000 -0.00000 2.27023 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79839 -0.00000 0.00000 -0.00001 -0.00001 1.79838 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87209 -0.00001 0.00000 -0.00004 -0.00004 1.87205 A10 1.90436 -0.00002 0.00000 -0.00005 -0.00005 1.90432 A11 1.92488 0.00001 0.00000 0.00002 0.00002 1.92491 A12 1.92099 0.00001 0.00000 0.00003 0.00003 1.92102 A13 1.90763 0.00001 0.00000 0.00002 0.00002 1.90765 A14 1.93293 0.00000 0.00000 0.00001 0.00001 1.93294 A15 1.94982 0.00001 0.00000 0.00002 0.00002 1.94984 A16 1.98304 0.00000 0.00000 0.00001 0.00001 1.98305 A17 1.85284 0.00000 0.00000 0.00001 0.00001 1.85285 A18 1.92214 0.00000 0.00000 0.00001 0.00001 1.92215 A19 1.88778 -0.00001 0.00000 -0.00002 -0.00002 1.88775 A20 1.86242 -0.00001 0.00000 -0.00003 -0.00003 1.86239 A21 1.96172 -0.00001 0.00000 -0.00001 -0.00001 1.96170 A22 1.88730 0.00001 0.00000 0.00002 0.00002 1.88732 A23 1.87051 -0.00000 0.00000 -0.00001 -0.00001 1.87050 A24 1.89928 -0.00001 0.00000 -0.00002 -0.00002 1.89927 A25 1.94237 0.00001 0.00000 0.00003 0.00003 1.94240 A26 1.90107 -0.00000 0.00000 -0.00001 -0.00001 1.90107 A27 2.15185 -0.00001 0.00000 -0.00002 -0.00002 2.15183 A28 2.10880 0.00000 0.00000 0.00001 0.00001 2.10881 A29 2.02249 0.00000 0.00000 0.00000 0.00000 2.02249 A30 1.93411 0.00000 0.00000 0.00001 0.00001 1.93412 A31 1.93262 -0.00000 0.00000 -0.00001 -0.00001 1.93260 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89948 -0.00001 0.00000 -0.00002 -0.00002 1.89946 A34 1.89488 0.00000 0.00000 0.00001 0.00001 1.89489 A35 1.88786 0.00000 0.00000 0.00001 0.00001 1.88787 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97697 A37 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A38 2.20511 -0.00001 0.00000 -0.00001 -0.00001 2.20510 A39 2.08537 -0.00000 0.00000 -0.00001 -0.00001 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-0.00007 -0.00007 -2.15104 D66 0.94580 -0.00000 0.00000 -0.00001 -0.00001 0.94579 D67 -0.10596 -0.00004 0.00000 -0.00011 -0.00011 -0.10607 D68 2.99082 -0.00002 0.00000 -0.00005 -0.00005 2.99077 D69 0.00643 -0.00002 0.00000 -0.00004 -0.00004 0.00638 D70 -3.13462 -0.00002 0.00000 -0.00006 -0.00006 -3.13468 D71 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D72 -0.00348 -0.00001 0.00000 -0.00001 -0.00001 -0.00349 D73 3.13506 0.00001 0.00000 0.00002 0.00002 3.13508 D74 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D75 0.00364 -0.00001 0.00000 -0.00002 -0.00002 0.00362 D76 -3.12891 -0.00002 0.00000 -0.00005 -0.00005 -3.12896 D77 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D78 0.00273 -0.00001 0.00000 -0.00002 -0.00002 0.00271 D79 0.00148 0.00001 0.00000 0.00002 0.00002 0.00150 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13939 D81 -0.00189 0.00002 0.00000 0.00005 0.00005 -0.00184 D82 -3.14016 -0.00001 0.00000 -0.00002 -0.00002 -3.14018 D83 3.13057 0.00003 0.00000 0.00008 0.00008 3.13065 D84 -0.00770 0.00000 0.00000 0.00001 0.00001 -0.00769 D85 -0.00012 0.00001 0.00000 0.00004 0.00004 -0.00008 D86 -3.14102 -0.00003 0.00000 -0.00009 -0.00009 -3.14111 D87 -3.14046 0.00002 0.00000 0.00006 0.00006 -3.14040 D88 0.00183 -0.00003 0.00000 -0.00007 -0.00007 0.00176 D89 -3.10200 -0.00003 0.00000 -0.00008 -0.00008 -3.10208 D90 0.03889 -0.00001 0.00000 -0.00002 -0.00002 0.03887 D91 0.03828 -0.00004 0.00000 -0.00010 -0.00010 0.03818 D92 -3.10402 -0.00001 0.00000 -0.00004 -0.00004 -3.10405 D93 3.14130 0.00001 0.00000 0.00003 0.00003 3.14134 D94 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D95 -0.00101 0.00002 0.00000 0.00005 0.00005 -0.00096 D96 3.14140 0.00001 0.00000 0.00003 0.00003 3.14143 D97 -3.14109 -0.00003 0.00000 -0.00007 -0.00007 -3.14115 D98 -0.00032 -0.00002 0.00000 -0.00004 -0.00004 -0.00037 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13799 0.00001 0.00000 0.00003 0.00003 3.13801 D101 -3.14080 0.00001 0.00000 0.00002 0.00002 -3.14078 D102 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D103 0.00149 -0.00002 0.00000 -0.00004 -0.00004 0.00145 D104 -3.13691 -0.00003 0.00000 -0.00007 -0.00007 -3.13697 D105 3.14115 -0.00001 0.00000 -0.00002 -0.00002 3.14114 D106 0.00061 -0.00003 0.00000 -0.00008 -0.00008 0.00053 D107 -0.00112 0.00002 0.00000 0.00005 0.00005 -0.00108 D108 3.14152 -0.00001 0.00000 -0.00002 -0.00002 3.14150 D109 -0.00091 0.00001 0.00000 0.00001 0.00001 -0.00089 D110 -3.14071 -0.00000 0.00000 -0.00001 -0.00001 -3.14072 D111 3.13755 0.00002 0.00000 0.00004 0.00004 3.13759 D112 -0.00226 0.00001 0.00000 0.00002 0.00002 -0.00224 D113 0.00019 -0.00001 0.00000 -0.00003 -0.00003 0.00016 D114 -3.14082 -0.00001 0.00000 -0.00003 -0.00003 -3.14084 D115 3.14073 0.00001 0.00000 0.00004 0.00004 3.14076 D116 -0.00028 0.00001 0.00000 0.00004 0.00004 -0.00024 D117 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13975 0.00001 0.00000 0.00003 0.00003 3.13978 D120 -0.00214 0.00001 0.00000 0.00002 0.00002 -0.00212 D121 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D122 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044553 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.104908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749278 -1.720830 2.547711 2 9 0 -3.587157 -1.147004 1.744478 3 9 0 -7.060445 -1.211352 -1.409369 4 8 0 -0.922725 0.299506 -1.307970 5 7 0 -2.146333 2.078234 0.709377 6 7 0 1.557909 -1.009730 0.215986 7 7 0 -1.847078 2.795194 -0.408174 8 7 0 -3.401623 3.873253 0.817210 9 7 0 8.694706 0.913155 -1.609580 10 6 0 -1.591699 -0.203658 -0.162421 11 6 0 -0.891202 -1.555485 0.230763 12 6 0 -1.458162 0.822548 0.996183 13 6 0 -3.077435 -0.473783 -0.485495 14 6 0 -0.814903 -2.525377 -0.961956 15 6 0 0.480364 -1.372125 0.841122 16 6 0 -3.996676 -0.929119 0.460844 17 6 0 -3.576658 -0.280664 -1.778189 18 6 0 2.665147 -0.969304 1.043982 19 6 0 -5.330335 -1.184090 0.187160 20 6 0 -4.908630 -0.521389 -2.107522 21 6 0 -3.071474 2.742051 1.425747 22 6 0 2.412344 -1.324637 2.345742 23 6 0 -5.758730 -0.969578 -1.111952 24 6 0 3.969229 -0.567480 0.486626 25 6 0 -2.629394 3.857528 -0.299873 26 6 0 5.133736 -0.555251 1.274047 27 6 0 4.068791 -0.185507 -0.861568 28 6 0 6.353801 -0.174688 0.739204 29 6 0 5.284875 0.197017 -1.408248 30 6 0 6.438808 0.205578 -0.610360 31 6 0 7.693359 0.598977 -1.166310 32 1 0 -1.518345 -2.010217 0.999332 33 1 0 -0.401530 1.042366 1.151323 34 1 0 -1.876400 0.431063 1.920631 35 1 0 -0.187905 -2.116999 -1.753461 36 1 0 -1.809925 -2.720035 -1.365839 37 1 0 -0.387964 -3.475938 -0.635685 38 1 0 -1.100516 1.256068 -1.367528 39 1 0 -2.894917 0.060156 -2.545064 40 1 0 -6.001518 -1.534503 0.959743 41 1 0 -5.277251 -0.367726 -3.113390 42 1 0 -3.467874 2.373670 2.359164 43 1 0 3.090868 -1.375774 3.181959 44 1 0 -2.638182 4.637360 -1.045951 45 1 0 5.094507 -0.847643 2.315640 46 1 0 3.179621 -0.191110 -1.477028 47 1 0 7.241672 -0.171428 1.358816 48 1 0 5.345574 0.489516 -2.449075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447373 0.000000 3 F 8.769824 4.691974 0.000000 4 O 4.663006 4.302212 6.321754 0.000000 5 N 5.118292 3.680974 6.281636 2.954789 0.000000 6 N 2.568363 5.369062 8.772596 3.192191 4.847717 7 N 5.989390 4.816920 6.650865 2.809363 1.361068 8 N 7.177630 5.108545 6.648146 4.840764 2.193052 9 N 9.346164 12.897214 15.899007 9.641708 11.147336 10 C 3.889318 2.916851 5.698904 1.418796 2.504931 11 C 2.843723 3.118711 6.392810 2.410329 3.874059 12 C 3.707937 2.995280 6.427209 2.422682 1.460336 13 C 5.039761 2.384496 4.154747 2.432533 2.967736 14 C 3.925776 4.112188 6.397940 2.848037 5.075361 15 C 1.762485 4.172704 7.871109 3.062941 4.338418 16 C 5.244606 1.364879 3.600560 3.753318 3.539733 17 C 6.284998 3.627649 3.624773 2.757002 3.714594 18 C 2.548833 6.293932 10.033178 4.473744 5.705242 19 C 6.543851 2.337795 2.354342 4.885028 4.588391 20 C 7.424404 4.120145 2.365116 4.147359 4.724748 21 C 5.981158 3.936022 6.291198 4.249277 1.345260 22 C 1.721497 6.032171 10.190556 5.206740 5.919354 23 C 7.504111 3.592548 1.356972 5.003593 5.065157 24 C 3.993291 7.682253 11.209955 5.282373 6.667048 25 C 7.116336 5.490176 6.823397 4.072898 2.101862 26 C 4.712141 8.753597 12.503170 6.639138 7.762313 27 C 4.999957 8.144292 11.189832 5.034853 6.798540 28 C 6.088672 10.038855 13.624721 7.573877 8.793680 29 C 6.316596 9.510995 12.425395 6.209256 7.952746 30 C 6.786399 10.387238 13.596909 7.395110 8.885561 31 C 8.209490 11.780118 14.866442 8.622451 10.125510 32 H 2.761039 2.362279 6.095482 3.318618 4.146549 33 H 3.302954 3.910677 7.481814 2.621376 2.076699 34 H 3.452254 2.334099 6.376578 3.369075 2.062322 35 H 4.419879 4.973065 6.940490 2.564745 5.244138 36 H 4.781611 3.912423 5.463147 3.147713 5.238614 37 H 3.808902 4.617785 7.088648 3.871939 5.979120 38 H 5.254783 4.652174 6.450633 0.974765 2.466419 39 H 6.510639 4.509612 4.500907 2.340348 3.901845 40 H 6.937550 2.568093 2.615042 5.856641 5.289329 41 H 8.378425 5.202170 2.606755 4.760949 5.513521 42 H 5.880888 3.575921 6.321454 4.922175 2.134373 43 H 2.450384 6.834816 11.142553 6.250997 6.743301 44 H 8.050830 6.491989 7.341384 4.672090 3.142009 45 H 4.438168 8.705581 12.718131 7.117134 7.973118 46 H 4.944202 7.555205 10.290988 4.135037 6.188382 47 H 6.779771 10.879523 14.604617 8.601797 9.675607 48 H 7.139988 10.002888 12.565160 6.374151 8.284233 6 7 8 9 10 6 N 0.000000 7 N 5.144021 0.000000 8 N 6.985839 2.253971 0.000000 9 N 7.613413 10.775651 12.687500 0.000000 10 C 3.273068 3.019724 4.566914 10.447568 0.000000 11 C 2.509225 4.500039 6.009769 10.068301 1.572490 12 C 3.614226 2.452510 3.621584 10.482316 1.553479 13 C 4.718657 3.493704 4.549600 11.906741 1.544265 14 C 3.052044 5.447985 7.127343 10.132897 2.575470 15 C 1.297392 4.933992 6.525671 8.871520 2.581833 16 C 5.560564 4.387081 4.852202 12.990451 2.588179 17 C 5.556262 3.785406 4.901200 12.330451 2.560605 18 C 1.383181 6.053129 7.765789 6.851323 4.490252 19 C 6.890511 5.321862 5.449185 14.294352 3.880832 20 C 6.888635 4.822926 5.489810 13.687828 3.858290 21 C 6.080342 2.205728 1.326248 12.288249 3.659127 22 C 2.316266 6.534503 7.947117 7.753732 4.855907 23 C 7.436278 5.474472 5.721070 14.584038 4.341934 24 C 2.466435 6.777734 8.611554 5.377406 5.610486 25 C 6.441259 1.323745 1.358109 11.773695 4.193917 26 C 3.756673 7.923832 9.626666 4.811656 6.886112 27 C 2.853944 6.639853 8.665962 4.813073 5.703532 28 C 4.896083 8.797220 10.562206 3.489989 7.996545 29 C 4.240832 7.656071 9.691368 3.490034 6.999993 30 C 5.097352 8.683484 10.598295 2.566746 8.053395 31 C 6.491721 9.819271 11.736859 1.139251 9.373597 32 H 3.328354 5.018079 6.180221 10.938873 2.149117 33 H 2.987533 2.755730 4.138371 9.506882 2.166796 34 H 4.095872 3.318630 3.923330 11.155406 2.196140 35 H 2.855281 5.356519 7.267699 9.386337 2.857082 36 H 4.095072 5.597880 7.125353 11.117858 2.797854 37 H 3.254834 6.442660 8.074878 10.134472 3.518632 38 H 3.835176 1.961282 4.113129 9.804211 1.955593 39 H 5.347495 3.625562 5.108947 11.658564 2.728545 40 H 7.614032 6.154417 6.001967 15.118580 4.740981 41 H 7.629962 5.393362 6.078940 14.110907 4.724238 42 H 6.426437 3.234628 2.151920 12.876816 4.064609 43 H 3.358713 7.393871 8.677370 7.720172 5.872407 44 H 7.147677 2.103849 2.153618 11.942434 5.031025 45 H 4.116109 8.299098 9.834449 5.609741 7.159669 46 H 2.483221 5.943750 8.068169 5.626112 4.949126 47 H 5.857813 9.722575 11.398793 3.478362 8.963461 48 H 4.867925 7.824044 9.931351 3.478637 7.337236 11 12 13 14 15 11 C 0.000000 12 C 2.561709 0.000000 13 C 2.542188 2.549096 0.000000 14 C 1.539185 3.931501 3.091134 0.000000 15 C 1.512400 2.932323 3.901906 2.501759 0.000000 16 C 3.176357 3.130333 1.395669 3.833547 4.514948 17 C 3.587859 3.660908 1.399134 3.651337 4.950910 18 C 3.694936 4.496076 5.963396 4.307656 2.230851 19 C 4.454856 4.435634 2.456127 4.848572 5.850406 20 C 4.762002 4.831655 2.446736 4.699669 6.201574 21 C 4.964915 2.543971 3.740918 6.207981 5.466606 22 C 3.929357 4.627367 6.235185 4.774701 2.449221 23 C 5.083208 5.113790 2.797786 5.185020 6.550026 24 C 4.966429 5.625691 7.114020 5.368396 3.597958 25 C 5.709956 3.501807 4.358377 6.668749 6.190455 26 C 6.195869 6.740079 8.397974 6.653377 4.744321 27 C 5.260376 5.917315 7.161919 5.416229 4.145361 28 C 7.392914 7.879548 9.515122 7.733692 5.995123 29 C 6.625825 7.186176 8.439768 6.694618 5.532196 30 C 7.585372 8.082312 9.541279 7.758741 6.332377 31 C 8.960369 9.406205 10.845475 9.066084 7.742243 32 H 1.091232 2.833407 2.645015 2.146362 2.104051 33 H 2.799292 1.090348 3.484013 4.167207 2.589156 34 H 2.787945 1.087560 2.837371 4.263404 3.157715 35 H 2.178777 4.220786 3.557707 1.089211 2.780878 36 H 2.179304 4.272328 2.725296 1.091367 3.454412 37 H 2.166130 4.720731 4.033453 1.091923 2.713113 38 H 3.240860 2.429605 2.771024 3.813842 3.779512 39 H 3.785549 3.896914 2.135469 3.676638 4.991012 40 H 5.162090 5.118506 3.429883 5.619228 6.485001 41 H 5.641946 5.735049 3.428742 5.403395 7.056707 42 H 5.158254 2.881430 4.043824 6.486043 5.650134 43 H 4.959711 5.504898 7.232688 5.809360 3.506317 44 H 6.559974 4.485036 5.160507 7.391631 7.028534 45 H 6.377811 6.889701 8.646778 6.962655 4.872330 46 H 4.620571 5.352879 6.341435 4.655140 3.748947 47 H 8.326569 8.763937 10.486986 8.708356 6.886578 48 H 7.089495 7.633579 8.702337 7.018018 6.161280 16 17 18 19 20 16 C 0.000000 17 C 2.368581 0.000000 18 C 6.687418 6.884694 0.000000 19 C 1.385121 2.784629 8.044130 0.000000 20 C 2.755796 1.393039 8.215517 2.425402 0.000000 21 C 3.906984 4.433646 6.843151 4.695863 5.148706 22 C 6.692146 7.346076 1.372862 8.039174 8.606593 23 C 2.362236 2.383257 8.695388 1.384640 1.383728 24 C 7.974152 7.883658 1.474021 9.324795 9.249223 25 C 5.035886 4.495260 7.289473 5.740227 5.257132 26 C 9.174176 9.233770 2.513623 10.539144 10.596475 27 C 8.206917 7.700788 2.493125 9.510025 9.069692 28 C 10.381668 10.245121 3.785560 11.740642 11.621807 29 C 9.534615 8.882106 3.773156 10.822915 10.242688 30 C 10.551509 10.095039 4.284589 11.877708 11.468842 31 C 11.901245 11.320842 5.712076 13.214682 12.686656 32 H 2.756967 3.865570 4.311276 3.984141 4.833548 33 H 4.157955 4.518173 3.669175 5.493618 5.777487 34 H 2.911468 4.132638 4.832721 4.188474 5.131043 35 H 4.562997 3.854398 4.157258 5.575026 4.995656 36 H 3.365417 3.040051 5.375739 4.142973 3.871190 37 H 4.550985 4.656486 4.292550 5.509689 5.597507 38 H 4.062725 2.943037 4.994785 5.124724 4.267163 39 H 3.350824 1.081215 6.697414 3.865806 2.141186 40 H 2.152854 3.866307 8.685484 1.081739 3.410120 41 H 3.837992 2.163876 8.984839 3.400426 1.082249 42 H 3.845993 4.916809 7.107681 4.565525 5.514384 43 H 7.605080 8.382019 2.217522 8.939923 9.628113 44 H 5.924662 5.060026 7.995486 6.531273 5.735378 45 H 9.278822 9.605728 2.744760 10.645233 10.942284 46 H 7.469890 6.763581 2.688077 8.727823 8.119509 47 H 11.299598 11.264501 4.656211 12.667029 12.639929 48 H 9.887254 8.980506 4.638350 11.123207 10.309573 21 22 23 24 25 21 C 0.000000 22 C 6.888874 0.000000 23 C 5.238078 8.879649 0.000000 24 C 7.836226 2.540372 9.866627 0.000000 25 C 2.101783 7.698911 5.809749 7.983803 0.000000 26 C 8.844246 3.024311 11.158427 1.405795 9.067306 27 C 8.048961 3.785270 9.861928 1.404793 7.843934 28 C 9.890121 4.408903 12.278926 2.429868 9.901324 29 C 9.183534 4.965813 11.109004 2.430211 8.789965 30 C 10.051113 5.224222 12.264278 2.810660 9.780870 31 C 11.277994 6.627512 13.543339 4.238155 10.859470 32 H 5.017777 4.211076 4.849878 5.697177 6.111694 33 H 3.176922 3.866164 6.153855 4.704994 3.872272 34 H 2.648353 4.653657 5.121606 6.101216 4.151904 35 H 6.483262 4.918597 5.723828 4.969986 6.615796 36 H 6.262494 5.792282 4.326849 6.439235 6.713580 37 H 7.079132 4.621551 5.945906 5.357597 7.675708 38 H 3.727627 5.726132 5.168925 5.697853 3.200774 39 H 4.794900 7.348785 3.363865 7.530045 4.419436 40 H 5.204924 8.529837 2.161020 10.028698 6.483199 41 H 5.927894 9.478801 2.144715 9.924586 5.725365 42 H 1.078937 6.946554 5.336101 8.213846 3.158380 43 H 7.616772 1.078086 9.844697 2.947826 8.498941 44 H 3.144715 8.518028 6.417159 8.549681 1.079280 45 H 8.964433 2.724413 11.382268 2.165649 9.414786 46 H 7.490375 4.060439 8.979612 2.149667 7.177870 47 H 10.716987 5.062244 13.257156 3.409758 10.789887 48 H 9.535976 5.906374 11.279292 3.410264 8.919791 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385440 2.789957 0.000000 29 C 2.789885 1.387099 2.427409 0.000000 30 C 2.415173 2.415167 1.404688 1.402947 0.000000 31 C 3.720115 3.720992 2.454375 2.453752 1.427496 32 H 6.814879 6.165112 8.087491 7.546663 8.415291 33 H 5.762518 5.054025 6.876449 6.292951 7.112943 34 H 7.108649 6.592881 8.336600 7.900637 8.694793 35 H 6.318601 4.758738 7.264975 5.951904 7.114377 36 H 7.737553 6.421637 8.806612 7.671191 8.784734 37 H 6.531973 5.544423 7.631511 6.802099 7.756224 38 H 7.008901 5.390349 7.877322 6.472748 7.649721 39 H 8.911992 7.168524 9.817349 8.259545 9.533239 40 H 11.182648 10.322213 12.431880 11.661398 12.659179 41 H 11.299267 9.615217 12.254024 10.713774 11.994160 42 H 9.151162 8.586257 10.275393 9.774550 10.566979 43 H 2.913194 4.327029 4.249281 5.325161 5.300100 44 H 9.630593 8.263021 10.353663 9.089705 10.110498 45 H 1.082566 3.403700 2.126932 3.872325 3.387904 46 H 3.394050 1.081408 3.871352 2.141837 3.395699 47 H 2.144271 3.872658 1.082703 3.409024 2.159717 48 H 3.872732 2.146161 3.409224 1.082849 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.815976 0.000000 33 H 8.431800 3.254019 0.000000 34 H 10.056723 2.633789 1.772220 0.000000 35 H 8.356769 3.059303 4.297091 4.779391 0.000000 36 H 10.068171 2.486542 4.740817 4.553539 1.773373 37 H 9.066106 2.469692 4.858873 4.900494 1.770921 38 H 8.820685 4.055271 2.622758 3.477731 3.515591 39 H 10.691252 4.329450 4.565631 4.595364 3.562941 40 H 14.022179 4.508515 6.167400 4.669407 6.441962 41 H 13.151516 5.808755 6.629389 6.127415 5.550748 42 H 11.838565 4.986810 3.554394 2.549279 6.916500 43 H 6.632497 5.139185 4.708261 5.434092 5.971443 44 H 11.093411 7.044679 4.770179 5.203254 7.219819 45 H 4.579380 6.842080 5.927411 7.098216 6.787689 46 H 4.592887 5.613590 4.610243 6.123278 3.889177 47 H 2.678397 8.958140 7.741762 9.155209 8.286744 48 H 2.677604 8.077967 6.804242 8.441247 6.156069 36 37 38 39 40 36 H 0.000000 37 H 1.768187 0.000000 38 H 4.038893 4.840992 0.000000 39 H 3.208931 4.736507 2.456964 0.000000 40 H 4.937942 6.150329 6.101090 4.947482 0.000000 41 H 4.539784 6.301200 4.809351 2.486281 4.298412 42 H 6.524590 7.257608 4.554300 5.452712 4.863286 43 H 6.819625 5.575605 6.722508 8.407753 9.361352 44 H 7.410776 8.429555 3.728400 4.823281 7.309359 45 H 8.045516 6.758384 7.507972 9.395821 11.199643 46 H 5.594944 4.921953 4.519501 6.172832 9.593533 47 H 9.790329 8.550390 8.891726 10.864821 13.319133 48 H 7.916803 7.203240 6.580989 8.252227 12.019700 41 42 43 44 45 41 H 0.000000 42 H 6.382628 0.000000 43 H 10.520123 7.599501 0.000000 44 H 6.024108 4.172228 9.319604 0.000000 45 H 11.716572 9.148395 2.245886 10.058829 0.000000 46 H 8.615542 8.092197 4.808063 7.572766 4.299088 47 H 13.295209 11.053171 4.690786 11.248060 2.446036 48 H 10.678042 10.214992 6.345987 9.105697 4.955153 46 47 48 46 H 0.000000 47 H 4.954054 0.000000 48 H 2.469712 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2684561 0.0616540 0.0587424 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 3072.4659451320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000410 -0.000159 0.000229 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 2839 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3162 591. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408204 A.U. after 12 cycles NFock= 12 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 -0.000065467 0.000009289 -0.000011179 2 9 0.000000617 -0.000005193 -0.000002207 3 9 -0.000007985 0.000022643 0.000004973 4 8 0.000204559 0.000035344 0.000127570 5 7 0.000691568 0.000477351 0.000457746 6 7 0.000013492 -0.000013276 0.000013949 7 7 0.000058633 0.000043649 0.000045074 8 7 -0.000036677 -0.000020021 -0.000022929 9 7 0.037812206 0.011863073 -0.016741151 10 6 -0.000237459 -0.000084095 0.000099742 11 6 -0.000010944 0.000076216 -0.000069156 12 6 -0.000289600 -0.000218785 -0.000187680 13 6 0.000009235 -0.000011546 -0.000011163 14 6 0.000012259 -0.000003220 0.000006753 15 6 -0.000034395 -0.000073435 0.000043895 16 6 0.000004152 -0.000013449 -0.000000769 17 6 -0.000007439 0.000041564 0.000014837 18 6 -0.000041572 0.000008346 0.000075694 19 6 -0.000009580 0.000038063 0.000009239 20 6 0.000013674 -0.000062604 -0.000016193 21 6 -0.000477777 -0.000334508 -0.000313673 22 6 0.000005702 0.000096392 -0.000029283 23 6 0.000002044 -0.000000000 -0.000000465 24 6 0.000170330 -0.000059576 -0.000099769 25 6 -0.000043865 -0.000026139 -0.000021626 26 6 -0.000246775 -0.000035989 0.000009412 27 6 -0.000176435 0.000007972 0.000188378 28 6 0.000070647 0.000143807 -0.000578205 29 6 0.000518085 0.000008108 0.000319840 30 6 -0.001137381 -0.000348007 0.000491866 31 6 -0.036878971 -0.011565420 0.016327931 32 1 0.000038957 -0.000057233 -0.000001976 33 1 0.000027364 -0.000026004 -0.000168889 34 1 0.000122409 0.000085688 0.000093347 35 1 0.000018251 -0.000010592 0.000006657 36 1 0.000002924 0.000031739 -0.000031066 37 1 -0.000032919 -0.000010933 0.000007553 38 1 -0.000153012 -0.000037668 -0.000105893 39 1 -0.000008437 0.000026490 0.000003891 40 1 0.000004712 -0.000021321 -0.000005402 41 1 -0.000002425 0.000009678 0.000002210 42 1 0.000093731 0.000059312 0.000065920 43 1 0.000010259 -0.000051731 -0.000018262 44 1 0.000006995 0.000005438 0.000008589 45 1 -0.000028676 0.000016372 0.000018302 46 1 -0.000010709 -0.000037516 0.000003334 47 1 0.000020452 0.000011844 0.000013416 48 1 0.000005245 0.000009884 -0.000023183 ------------------------------------------------------------------- Cartesian Forces: Max 0.037812206 RMS 0.005010814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019996 RMS 0.002669500 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 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)= 0.00315876 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 -0.00004 0.00000 -0.00004 -0.00004 3.33057 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57925 -0.00000 0.00000 -0.00000 -0.00000 2.57925 R4 2.56431 0.00000 0.00000 0.00000 0.00000 2.56431 R5 2.68114 0.00001 0.00000 0.00001 0.00001 2.68114 R6 1.84204 -0.00000 0.00000 -0.00000 -0.00000 1.84204 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.75964 0.00000 0.00000 0.00000 0.00000 2.75964 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97158 -0.00000 0.00000 -0.00001 -0.00001 2.97157 R17 2.93565 0.00000 0.00000 0.00000 0.00000 2.93565 R18 2.91824 -0.00000 0.00000 -0.00000 -0.00000 2.91824 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85802 0.00001 0.00000 0.00001 0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06046 -0.00000 0.00000 -0.00000 -0.00000 2.06046 R23 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88741 0.00000 0.00000 0.00000 0.00000 1.88742 A3 2.10667 0.00001 0.00000 0.00001 0.00001 2.10668 A4 1.90552 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27023 -0.00000 0.00000 -0.00000 -0.00000 2.27023 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79838 0.00000 0.00000 0.00000 0.00000 1.79838 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87205 -0.00001 0.00000 -0.00001 -0.00001 1.87204 A10 1.90432 -0.00001 0.00000 -0.00002 -0.00002 1.90430 A11 1.92491 0.00000 0.00000 0.00000 0.00000 1.92491 A12 1.92102 0.00001 0.00000 0.00001 0.00001 1.92103 A13 1.90765 0.00001 0.00000 0.00001 0.00001 1.90766 A14 1.93294 0.00000 0.00000 0.00001 0.00001 1.93295 A15 1.94984 0.00000 0.00000 0.00000 0.00000 1.94984 A16 1.98305 0.00001 0.00000 0.00001 0.00001 1.98305 A17 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A18 1.92215 0.00001 0.00000 0.00001 0.00001 1.92216 A19 1.88775 -0.00001 0.00000 -0.00001 -0.00001 1.88774 A20 1.86239 -0.00001 0.00000 -0.00002 -0.00002 1.86237 A21 1.96170 -0.00000 0.00000 -0.00000 -0.00000 1.96170 A22 1.88732 0.00001 0.00000 0.00001 0.00001 1.88733 A23 1.87050 -0.00001 0.00000 -0.00001 -0.00001 1.87050 A24 1.89927 -0.00001 0.00000 -0.00001 -0.00001 1.89926 A25 1.94240 0.00001 0.00000 0.00001 0.00001 1.94241 A26 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A27 2.15183 -0.00000 0.00000 -0.00000 -0.00000 2.15183 A28 2.10881 0.00000 0.00000 0.00000 0.00000 2.10882 A29 2.02249 -0.00000 0.00000 -0.00000 -0.00000 2.02249 A30 1.93412 0.00000 0.00000 0.00000 0.00000 1.93412 A31 1.93260 0.00000 0.00000 0.00000 0.00000 1.93261 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89946 -0.00001 0.00000 -0.00001 -0.00001 1.89945 A34 1.89489 0.00000 0.00000 0.00000 0.00000 1.89489 A35 1.88787 0.00000 0.00000 0.00000 0.00000 1.88787 A36 1.97697 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10035 0.00000 0.00000 0.00000 0.00000 2.10036 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20511 A39 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A40 2.03234 -0.00000 0.00000 -0.00000 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0.00000 -0.00002 -0.00002 2.25473 A60 2.06556 0.00000 0.00000 0.00000 0.00000 2.06557 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99613 0.00000 0.00000 0.00000 0.00000 1.99613 A67 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15988 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10197 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09313 -0.00006 0.00000 -0.00007 -0.00007 2.09306 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09667 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09792 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 A85 3.14128 0.00001 0.00000 0.00001 0.00001 3.14128 D1 0.00929 0.00001 0.00000 0.00001 0.00001 0.00930 D2 3.11164 0.00003 0.00000 0.00003 0.00003 3.11167 D3 -0.00485 -0.00001 0.00000 -0.00001 -0.00001 -0.00486 D4 3.13623 0.00003 0.00000 0.00004 0.00004 3.13627 D5 -2.77674 -0.00011 0.00000 -0.00012 -0.00012 -2.77686 D6 -0.69626 -0.00011 0.00000 -0.00013 -0.00013 -0.69639 D7 1.43058 -0.00011 0.00000 -0.00013 -0.00013 1.43045 D8 -3.11193 -0.00014 0.00000 -0.00016 -0.00016 -3.11209 D9 -0.00817 0.00002 0.00000 0.00003 0.00003 -0.00814 D10 -0.98418 -0.00006 0.00000 -0.00006 -0.00006 -0.98424 D11 1.11269 -0.00006 0.00000 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0.00000 0.00000 3.13843 D30 -0.92299 -0.00001 0.00000 -0.00001 -0.00001 -0.92299 D31 1.26473 0.00001 0.00000 0.00001 0.00001 1.26474 D32 -2.97709 0.00000 0.00000 0.00000 0.00000 -2.97709 D33 -2.99269 0.00001 0.00000 0.00002 0.00002 -2.99267 D34 -0.80498 0.00003 0.00000 0.00004 0.00004 -0.80494 D35 1.23639 0.00002 0.00000 0.00002 0.00002 1.23641 D36 1.16397 -0.00000 0.00000 -0.00000 -0.00000 1.16396 D37 -2.93151 0.00002 0.00000 0.00002 0.00002 -2.93149 D38 -0.89014 0.00001 0.00000 0.00001 0.00001 -0.89013 D39 1.13843 0.00001 0.00000 0.00001 0.00001 1.13845 D40 -0.95150 0.00001 0.00000 0.00001 0.00001 -0.95149 D41 -3.04651 0.00001 0.00000 0.00001 0.00001 -3.04650 D42 -3.09497 -0.00001 0.00000 -0.00001 -0.00001 -3.09498 D43 1.09828 -0.00001 0.00000 -0.00001 -0.00001 1.09827 D44 -0.99673 -0.00001 0.00000 -0.00001 -0.00001 -0.99674 D45 -0.98354 0.00001 0.00000 0.00001 0.00001 -0.98353 D46 -3.07348 0.00001 0.00000 0.00001 0.00001 -3.07346 D47 1.11470 0.00001 0.00000 0.00001 0.00001 1.11471 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0.00000 0.00000 0.00000 -0.00769 D85 -0.00008 0.00001 0.00000 0.00002 0.00002 -0.00007 D86 -3.14111 -0.00003 0.00000 -0.00004 -0.00004 -3.14114 D87 -3.14040 0.00002 0.00000 0.00002 0.00002 -3.14038 D88 0.00176 -0.00002 0.00000 -0.00003 -0.00003 0.00173 D89 -3.10208 -0.00003 0.00000 -0.00003 -0.00003 -3.10211 D90 0.03887 -0.00001 0.00000 -0.00001 -0.00001 0.03886 D91 0.03818 -0.00004 0.00000 -0.00004 -0.00004 0.03814 D92 -3.10405 -0.00001 0.00000 -0.00002 -0.00002 -3.10407 D93 3.14134 0.00001 0.00000 0.00001 0.00001 3.14135 D94 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00096 0.00002 0.00000 0.00002 0.00002 -0.00094 D96 3.14143 0.00001 0.00000 0.00001 0.00001 3.14144 D97 -3.14115 -0.00002 0.00000 -0.00003 -0.00003 -3.14118 D98 -0.00037 -0.00002 0.00000 -0.00002 -0.00002 -0.00038 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D100 3.13801 0.00001 0.00000 0.00001 0.00001 3.13802 D101 -3.14078 0.00001 0.00000 0.00001 0.00001 -3.14077 D102 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D103 0.00145 -0.00001 0.00000 -0.00002 -0.00002 0.00143 D104 -3.13697 -0.00002 0.00000 -0.00003 -0.00003 -3.13700 D105 3.14114 -0.00001 0.00000 -0.00001 -0.00001 3.14113 D106 0.00053 -0.00003 0.00000 -0.00003 -0.00003 0.00050 D107 -0.00108 0.00002 0.00000 0.00002 0.00002 -0.00106 D108 3.14150 -0.00001 0.00000 -0.00001 -0.00001 3.14149 D109 -0.00089 0.00001 0.00000 0.00001 0.00001 -0.00089 D110 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D111 3.13759 0.00001 0.00000 0.00002 0.00002 3.13760 D112 -0.00224 0.00001 0.00000 0.00001 0.00001 -0.00224 D113 0.00016 -0.00001 0.00000 -0.00001 -0.00001 0.00015 D114 -3.14084 -0.00001 0.00000 -0.00001 -0.00001 -3.14086 D115 3.14076 0.00001 0.00000 0.00002 0.00002 3.14078 D116 -0.00024 0.00001 0.00000 0.00002 0.00002 -0.00023 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13978 0.00001 0.00000 0.00001 0.00001 3.13979 D120 -0.00212 0.00001 0.00000 0.00001 0.00001 -0.00211 D121 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D122 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044853 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-1.988318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748463 -1.721006 2.547990 2 9 0 -3.587852 -1.147041 1.744503 3 9 0 -7.061015 -1.211038 -1.409491 4 8 0 -0.923180 0.299380 -1.307782 5 7 0 -2.146800 2.078174 0.709487 6 7 0 1.557339 -1.009992 0.216336 7 7 0 -1.847414 2.795160 -0.408013 8 7 0 -3.402298 3.873066 0.817076 9 7 0 8.718442 0.919985 -1.619304 10 6 0 -1.592253 -0.203756 -0.162273 11 6 0 -0.891840 -1.555615 0.230936 12 6 0 -1.458710 0.822452 0.996332 13 6 0 -3.077985 -0.473791 -0.485429 14 6 0 -0.815525 -2.525503 -0.961785 15 6 0 0.479698 -1.372332 0.841395 16 6 0 -3.997299 -0.929093 0.460858 17 6 0 -3.577140 -0.280602 -1.778138 18 6 0 2.664547 -0.969586 1.044395 19 6 0 -5.330966 -1.183958 0.187109 20 6 0 -4.909113 -0.521237 -2.107539 21 6 0 -3.072160 2.741888 1.425668 22 6 0 2.411595 -1.324868 2.346125 23 6 0 -5.759290 -0.969384 -1.112016 24 6 0 3.968767 -0.567835 0.487099 25 6 0 -2.629854 3.857420 -0.299857 26 6 0 5.133164 -0.555583 1.274507 27 6 0 4.068569 -0.185931 -0.860998 28 6 0 6.353374 -0.175045 0.739609 29 6 0 5.284904 0.196529 -1.407527 30 6 0 6.438580 0.205092 -0.609719 31 6 0 7.693779 0.598587 -1.165819 32 1 0 -1.519045 -2.010331 0.999464 33 1 0 -0.402072 1.042203 1.151510 34 1 0 -1.877007 0.431006 1.920769 35 1 0 -0.188446 -2.117163 -1.753246 36 1 0 -1.810532 -2.720086 -1.365745 37 1 0 -0.388677 -3.476096 -0.635489 38 1 0 -1.101007 1.255928 -1.367414 39 1 0 -2.895350 0.060212 -2.544973 40 1 0 -6.002207 -1.534348 0.959653 41 1 0 -5.277682 -0.367513 -3.113417 42 1 0 -3.468692 2.373472 2.359015 43 1 0 3.090051 -1.376046 3.182391 44 1 0 -2.638570 4.637256 -1.045931 45 1 0 5.093864 -0.847900 2.316129 46 1 0 3.179491 -0.191518 -1.476597 47 1 0 7.241207 -0.171776 1.359301 48 1 0 5.345748 0.488981 -2.448375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447320 0.000000 3 F 8.769816 4.691976 0.000000 4 O 4.662973 4.302215 6.321766 0.000000 5 N 5.118243 3.681019 6.281600 2.954781 0.000000 6 N 2.568352 5.369085 8.772672 3.192235 4.847744 7 N 5.989347 4.816991 6.650881 2.809397 1.361069 8 N 7.177640 5.108427 6.647701 4.840691 2.193054 9 N 9.373459 12.924112 15.924087 9.666595 11.172205 10 C 3.889283 2.916848 5.698906 1.418800 2.504934 11 C 2.843709 3.118702 6.392844 2.410320 3.874063 12 C 3.707887 2.995314 6.427199 2.422672 1.460338 13 C 5.039729 2.384497 4.154751 2.432539 2.967736 14 C 3.925786 4.112171 6.398000 2.848029 5.075361 15 C 1.762462 4.172688 7.871141 3.062947 4.338419 16 C 5.244569 1.364879 3.600563 3.753324 3.539748 17 C 6.284981 3.627648 3.624775 2.757013 3.714563 18 C 2.548883 6.293977 10.033266 4.473790 5.705267 19 C 6.543824 2.337795 2.354344 4.885036 4.588387 20 C 7.424389 4.120144 2.365117 4.147371 4.724717 21 C 5.981152 3.935906 6.290844 4.249201 1.345259 22 C 1.721535 6.032159 10.190581 5.206721 5.919311 23 C 7.504094 3.592548 1.356973 5.003603 5.065132 24 C 3.993424 7.682385 11.210123 5.282500 6.667158 25 C 7.116325 5.490154 6.823177 4.072873 2.101864 26 C 4.712278 8.753676 12.503258 6.639162 7.762332 27 C 5.000075 8.144517 11.190144 5.035146 6.798780 28 C 6.088946 10.039052 13.624894 7.573976 8.793797 29 C 6.316831 9.511376 12.425899 6.209737 7.953148 30 C 6.786635 10.387491 13.597211 7.395383 8.885803 31 C 8.210378 11.781019 14.867349 8.623321 10.126350 32 H 2.761020 2.362270 6.095520 3.318615 4.146570 33 H 3.302909 3.910707 7.481801 2.621347 2.076704 34 H 3.452195 2.334157 6.376588 3.369074 2.062318 35 H 4.419883 4.973062 6.940565 2.564752 5.244145 36 H 4.781625 3.912414 5.463214 3.147686 5.238603 37 H 3.808933 4.617747 7.088699 3.871936 5.979120 38 H 5.254813 4.652170 6.450534 0.974763 2.466432 39 H 6.510636 4.509614 4.500907 2.340363 3.901795 40 H 6.937521 2.568093 2.615043 5.856649 5.289334 41 H 8.378417 5.202170 2.606756 4.760961 5.513474 42 H 5.880889 3.575729 6.321008 4.922083 2.134372 43 H 2.450408 6.834790 11.142565 6.250978 6.743256 44 H 8.050823 6.491976 7.341167 4.672077 3.142011 45 H 4.438309 8.705656 12.718224 7.117149 7.973107 46 H 4.944343 7.555491 10.291350 4.135382 6.188687 47 H 6.780031 10.879708 14.604788 8.601892 9.675703 48 H 7.140219 10.003300 12.565712 6.374665 8.284679 6 7 8 9 10 6 N 0.000000 7 N 5.144059 0.000000 8 N 6.985925 2.253972 0.000000 9 N 7.640404 10.799112 12.710979 0.000000 10 C 3.273116 3.019767 4.566822 10.473593 0.000000 11 C 2.509262 4.500070 6.009704 10.095023 1.572487 12 C 3.614250 2.452520 3.621590 10.508353 1.553481 13 C 4.718709 3.493758 4.549381 11.932475 1.544264 14 C 3.052086 5.448020 7.127232 10.158752 2.575469 15 C 1.297420 4.934011 6.525694 8.898688 2.581840 16 C 5.560607 4.387141 4.851973 13.016767 2.588176 17 C 5.556331 3.785434 4.900884 12.355079 2.560606 18 C 1.383194 6.053148 7.765924 6.878620 4.490311 19 C 6.890564 5.321907 5.448863 14.320460 3.880831 20 C 6.888707 4.822954 5.489423 13.712248 3.858292 21 C 6.080407 2.205726 1.326250 12.312980 3.659030 22 C 2.316226 6.534452 7.947192 7.780765 4.855898 23 C 7.436345 5.474503 5.720675 14.609304 4.341935 24 C 2.466536 6.777826 8.611800 5.404623 5.610631 25 C 6.441331 1.323747 1.358107 11.796325 4.193887 26 C 3.756692 7.923814 9.626853 4.837940 6.886170 27 C 2.854119 6.640102 8.666328 4.839359 5.703809 28 C 4.896212 8.797276 10.562497 3.515268 7.996699 29 C 4.241151 7.656492 9.691918 3.515312 7.000441 30 C 5.097579 8.683711 10.598711 2.593858 8.053673 31 C 6.492594 9.820060 11.737846 1.165709 9.374500 32 H 3.328379 5.018124 6.180152 10.965894 2.149118 33 H 2.987532 2.755719 4.138477 9.532896 2.166788 34 H 4.095889 3.318634 3.923319 11.181894 2.196150 35 H 2.855319 5.356562 7.267617 9.411422 2.857096 36 H 4.095114 5.597907 7.125173 11.143325 2.797840 37 H 3.254882 6.442695 8.074778 10.160366 3.518628 38 H 3.835292 1.961328 4.113070 9.828422 1.955598 39 H 5.347579 3.625564 5.108642 11.682304 2.728553 40 H 7.614079 6.154466 6.001665 15.145041 4.740980 41 H 7.630042 5.393371 6.078515 14.134408 4.724241 42 H 6.426500 3.234626 2.151921 12.902166 4.064483 43 H 3.358673 7.393817 8.677471 7.746406 5.872394 44 H 7.147754 2.103850 2.153616 11.963636 5.031006 45 H 4.116116 8.299047 9.834605 5.634768 7.159718 46 H 2.483404 5.944064 8.068565 5.651175 4.949458 47 H 5.857929 9.722610 11.399078 3.499465 8.963606 48 H 4.868228 7.824521 9.931944 3.499741 7.337711 11 12 13 14 15 11 C 0.000000 12 C 2.561714 0.000000 13 C 2.542194 2.549101 0.000000 14 C 1.539185 3.931503 3.091143 0.000000 15 C 1.512405 2.932321 3.901915 2.501772 0.000000 16 C 3.176362 3.130348 1.395670 3.833553 4.514950 17 C 3.587879 3.660896 1.399134 3.651375 4.950936 18 C 3.695001 4.496105 5.963460 4.307731 2.230915 19 C 4.454873 4.435639 2.456129 4.848599 5.850418 20 C 4.762026 4.831646 2.446737 4.699713 6.201601 21 C 4.964848 2.543970 3.740711 6.207878 5.466614 22 C 3.929370 4.627330 6.235184 4.774735 2.449223 23 C 5.083233 5.113785 2.797788 5.185064 6.550050 24 C 4.966571 5.625809 7.114167 5.368536 3.598103 25 C 5.709937 3.501816 4.358285 6.668707 6.190482 26 C 6.195948 6.740116 8.398037 6.653457 4.744408 27 C 5.260609 5.917544 7.162203 5.416468 4.145562 28 C 7.393094 7.879693 9.515277 7.733854 5.995325 29 C 6.626216 7.186560 8.440232 6.695026 5.532538 30 C 7.585635 8.082557 9.541559 7.759004 6.332636 31 C 8.961270 9.407076 10.846374 9.066963 7.743151 32 H 1.091232 2.833427 2.645025 2.146355 2.104044 33 H 2.799284 1.090346 3.484009 4.167192 2.589144 34 H 2.787966 1.087560 2.837392 4.263427 3.157710 35 H 2.178779 4.220792 3.557734 1.089211 2.780890 36 H 2.179307 4.272325 2.725295 1.091369 3.454427 37 H 2.166129 4.720734 4.033451 1.091922 2.713133 38 H 3.240872 2.429639 2.770969 3.813825 3.779578 39 H 3.785581 3.896894 2.135471 3.676694 4.991054 40 H 5.162105 5.118517 3.429885 5.619251 6.485008 41 H 5.641976 5.735032 3.428743 5.403451 7.056743 42 H 5.158160 2.881423 4.043566 6.485906 5.650133 43 H 4.959716 5.504859 7.232678 5.809386 3.506311 44 H 6.559963 4.485046 5.160432 7.391596 7.028566 45 H 6.377895 6.889715 8.646838 6.962755 4.872412 46 H 4.620840 5.353169 6.341774 4.655391 3.749171 47 H 8.326744 8.764063 10.487134 8.708525 6.886768 48 H 7.089893 7.633994 8.702837 7.018429 6.161616 16 17 18 19 20 16 C 0.000000 17 C 2.368581 0.000000 18 C 6.687478 6.884770 0.000000 19 C 1.385122 2.784629 8.044199 0.000000 20 C 2.755796 1.393041 8.215597 2.425401 0.000000 21 C 3.906768 4.433376 6.843261 4.695583 5.148392 22 C 6.692144 7.346087 1.372848 8.039183 8.606609 23 C 2.362238 2.383258 8.695467 1.384641 1.383728 24 C 7.974297 7.883814 1.474101 9.324948 9.249383 25 C 5.035801 4.495096 7.289560 5.740090 5.256936 26 C 9.174251 9.233832 2.513646 10.539227 10.596544 27 C 8.207181 7.701102 2.493174 9.510302 9.070009 28 C 10.381846 10.245257 3.785714 11.740825 11.621949 29 C 9.535050 8.882614 3.773330 10.823369 10.243202 30 C 10.551782 10.095334 4.284774 11.877989 11.469140 31 C 11.902151 11.321728 5.712914 13.215592 12.687543 32 H 2.756976 3.865591 4.311335 3.984164 4.833573 33 H 4.157965 4.518154 3.669185 5.493621 5.777471 34 H 2.911503 4.132645 4.832743 4.188498 5.131053 35 H 4.563018 3.854456 4.157319 5.575067 4.995718 36 H 3.365425 3.040075 5.375813 4.143007 3.871227 37 H 4.550973 4.656514 4.292644 5.509699 5.597540 38 H 4.062684 2.942933 4.994911 5.124660 4.267057 39 H 3.350826 1.081215 6.697500 3.865806 2.141185 40 H 2.152855 3.866307 8.685549 1.081739 3.410119 41 H 3.837993 2.163877 8.984926 3.400425 1.082249 42 H 3.845694 4.916494 7.107805 4.565145 5.514006 43 H 7.605067 8.382022 2.217496 8.939919 9.628120 44 H 5.924592 5.059878 7.995574 6.531150 5.735192 45 H 9.278894 9.605789 2.744758 10.645316 10.942354 46 H 7.470212 6.763943 2.688114 8.728158 8.119872 47 H 11.299768 11.264636 4.656338 12.667206 12.640071 48 H 9.887725 8.981058 4.638502 11.123701 10.310135 21 22 23 24 25 21 C 0.000000 22 C 6.888927 0.000000 23 C 5.237752 8.879666 0.000000 24 C 7.836443 2.540445 9.866788 0.000000 25 C 2.101781 7.698931 5.809561 7.983983 0.000000 26 C 8.844405 3.024417 11.158507 1.405696 9.067396 27 C 8.049284 3.785284 9.862232 1.404698 7.844261 28 C 9.890392 4.409151 12.279092 2.429896 9.901497 29 C 9.184028 4.965930 11.109496 2.430242 8.790475 30 C 10.051483 5.224405 12.264572 2.810766 9.781207 31 C 11.278963 6.628341 13.544242 4.238914 10.860354 32 H 5.017709 4.211091 4.849907 5.697315 6.111680 33 H 3.177021 3.866115 6.153846 4.705093 3.872328 34 H 2.648337 4.653615 5.121620 6.101326 4.151900 35 H 6.483184 4.918616 5.723887 4.970109 6.615773 36 H 6.262336 5.792320 4.326896 6.439372 6.713493 37 H 7.079038 4.621616 5.945937 5.357753 7.675675 38 H 3.727576 5.726190 5.168833 5.698065 3.200751 39 H 4.794647 7.348806 3.363864 7.530207 4.419255 40 H 5.204665 8.529844 2.161019 10.028847 6.483077 41 H 5.927562 9.478824 2.144714 9.924750 5.725134 42 H 1.078937 6.946630 5.335690 8.214083 3.158378 43 H 7.616843 1.078083 9.844701 2.947871 8.498973 44 H 3.144714 8.518048 6.416983 8.549858 1.079281 45 H 8.964567 2.724513 11.382350 2.165555 9.414842 46 H 7.490738 4.060462 8.979967 2.149575 7.178238 47 H 10.717247 5.062470 13.257319 3.409760 10.790046 48 H 9.536508 5.906482 11.279829 3.410270 8.920355 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789694 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404440 1.402690 0.000000 31 C 3.720760 3.721631 2.454760 2.454130 1.428149 32 H 6.814970 6.165321 8.087693 7.547023 8.415543 33 H 5.762541 5.054219 6.876583 6.293292 7.113171 34 H 7.108693 6.593081 8.336762 7.900982 8.695022 35 H 6.318651 4.758985 7.265091 5.952331 7.114633 36 H 7.737630 6.421880 8.806765 7.671610 8.784993 37 H 6.532091 5.544645 7.631716 6.802481 7.756498 38 H 7.009009 5.390726 7.877501 6.473314 7.650081 39 H 8.912052 7.168858 9.817470 8.260080 9.533544 40 H 11.182736 10.322476 12.432075 11.661833 12.659453 41 H 11.299334 9.615548 12.254154 10.714309 11.994464 42 H 9.151363 8.586579 10.275719 9.775038 10.567370 43 H 2.913329 4.326992 4.249572 5.325197 5.300259 44 H 9.630673 8.263356 10.353813 9.090229 10.110837 45 H 1.082575 3.403464 2.127090 3.872072 3.387866 46 H 3.393811 1.081412 3.871094 2.141989 3.395650 47 H 2.144375 3.872411 1.082718 3.408535 2.159463 48 H 3.872487 2.146266 3.408736 1.082864 2.157668 31 32 33 34 35 31 C 0.000000 32 H 9.816875 0.000000 33 H 8.432651 3.254030 0.000000 34 H 10.057588 2.633831 1.772218 0.000000 35 H 8.357622 3.059300 4.297073 4.779413 0.000000 36 H 10.069036 2.486550 4.740797 4.553567 1.773369 37 H 9.066995 2.469670 4.858866 4.900513 1.770924 38 H 8.821622 4.055282 2.622816 3.477761 3.515591 39 H 10.692127 4.329480 4.565603 4.595363 3.563022 40 H 14.023091 4.508535 6.167409 4.669436 6.441996 41 H 13.152387 5.808786 6.629364 6.127418 5.550825 42 H 11.839571 4.986706 3.554505 2.549254 6.916395 43 H 6.633281 5.139188 4.708219 5.434040 5.971458 44 H 11.094263 7.044671 4.770228 5.203252 7.219805 45 H 4.579939 6.842180 5.927406 7.098237 6.787757 46 H 4.593435 5.613840 4.610489 6.123545 3.889427 47 H 2.678528 8.958336 7.741876 9.155350 8.286871 48 H 2.677725 8.078337 6.804606 8.441622 6.156500 36 37 38 39 40 36 H 0.000000 37 H 1.768190 0.000000 38 H 4.038826 4.840990 0.000000 39 H 3.208967 4.736561 2.456837 0.000000 40 H 4.937974 6.150331 6.101036 4.947482 0.000000 41 H 4.539833 6.301252 4.809230 2.486278 4.298411 42 H 6.524391 7.257479 4.554241 5.452430 4.862918 43 H 6.819655 5.575659 6.722572 8.407768 9.361345 44 H 7.410696 8.429529 3.728382 4.823110 7.309248 45 H 8.045618 6.758530 7.508063 9.395878 11.199734 46 H 5.595201 4.922168 4.519921 6.173208 9.593856 47 H 9.790493 8.550606 8.891898 10.864942 13.319322 48 H 7.917231 7.203612 6.581591 8.252810 12.020174 41 42 43 44 45 41 H 0.000000 42 H 6.382238 0.000000 43 H 10.520137 7.599602 0.000000 44 H 6.023879 4.172227 9.319636 0.000000 45 H 11.716642 9.148577 2.246022 10.058873 0.000000 46 H 8.615911 8.092554 4.808042 7.573135 4.298887 47 H 13.295341 11.053491 4.691057 11.248197 2.446169 48 H 10.678629 10.215511 6.346024 9.106282 4.954916 46 47 48 46 H 0.000000 47 H 4.953812 0.000000 48 H 2.469838 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683482 0.0616042 0.0586963 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 3071.5765155157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000435 0.000156 -0.000202 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2354 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3317 2890. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463150 A.U. after 12 cycles NFock= 12 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 0.000022403 0.000023376 0.000009843 2 9 0.000002661 -0.000005283 -0.000002791 3 9 -0.000003326 0.000022680 0.000005834 4 8 0.000204228 0.000026824 0.000131583 5 7 0.000689444 0.000471586 0.000455652 6 7 -0.000002567 -0.000008375 -0.000010192 7 7 0.000060483 0.000042503 0.000041798 8 7 -0.000034957 -0.000024224 -0.000020486 9 7 -0.016960470 -0.005319174 0.007506206 10 6 -0.000235022 -0.000073030 0.000094691 11 6 -0.000016780 0.000073656 -0.000068940 12 6 -0.000292380 -0.000213927 -0.000186168 13 6 0.000007897 -0.000015255 -0.000009581 14 6 0.000019448 -0.000006575 0.000004757 15 6 0.000024704 -0.000047286 -0.000015262 16 6 0.000001718 -0.000013757 -0.000000083 17 6 -0.000006739 0.000041460 0.000013210 18 6 0.000010596 0.000040511 -0.000023757 19 6 -0.000008145 0.000037425 0.000009270 20 6 0.000014830 -0.000059983 -0.000015766 21 6 -0.000478371 -0.000329210 -0.000309896 22 6 -0.000026177 0.000069513 0.000037922 23 6 -0.000001345 -0.000000464 -0.000000656 24 6 -0.000046428 -0.000124927 0.000003272 25 6 -0.000042271 -0.000027682 -0.000022100 26 6 0.000106655 0.000037266 0.000000143 27 6 0.000056686 0.000114145 -0.000053940 28 6 -0.000025069 -0.000097287 0.000249335 29 6 -0.000230400 -0.000011383 -0.000146781 30 6 0.000509015 0.000163114 -0.000219754 31 6 0.016541109 0.005192986 -0.007321099 32 1 0.000039359 -0.000056453 -0.000001699 33 1 0.000028156 -0.000022115 -0.000168563 34 1 0.000121043 0.000085283 0.000093616 35 1 0.000018432 -0.000010236 0.000007068 36 1 0.000004835 0.000033964 -0.000026546 37 1 -0.000033363 -0.000011225 0.000006424 38 1 -0.000150761 -0.000033416 -0.000103840 39 1 -0.000008660 0.000025289 0.000003376 40 1 0.000004919 -0.000020855 -0.000005262 41 1 -0.000001923 0.000009527 0.000002364 42 1 0.000092783 0.000059077 0.000065704 43 1 0.000011292 -0.000052668 -0.000010348 44 1 0.000007040 0.000005124 0.000008472 45 1 0.000006559 0.000027583 0.000000216 46 1 0.000013610 -0.000027296 -0.000014510 47 1 -0.000011796 0.000009729 -0.000003090 48 1 -0.000002951 -0.000000535 0.000010353 ------------------------------------------------------------------- Cartesian Forces: Max 0.016960470 RMS 0.002249699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295409 RMS 0.001197799 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 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)= 0.00315518 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33057 0.00002 0.00000 0.00004 0.00004 3.33061 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57925 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R4 2.56431 -0.00000 0.00000 -0.00001 -0.00001 2.56430 R5 2.68114 0.00000 0.00000 0.00000 0.00000 2.68115 R6 1.84204 0.00000 0.00000 0.00000 0.00000 1.84204 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.75964 -0.00001 0.00000 -0.00001 -0.00001 2.75962 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97157 -0.00001 0.00000 -0.00001 -0.00001 2.97156 R17 2.93565 0.00000 0.00000 0.00001 0.00001 2.93566 R18 2.91824 -0.00001 0.00000 -0.00001 -0.00001 2.91822 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85803 -0.00000 0.00000 -0.00001 -0.00001 2.85802 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06046 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R23 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R24 2.63743 -0.00000 0.00000 -0.00000 -0.00000 2.63743 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88742 0.00000 0.00000 0.00001 0.00001 1.88742 A3 2.10668 0.00000 0.00000 0.00001 0.00001 2.10669 A4 1.90552 0.00000 0.00000 0.00000 0.00000 1.90553 A5 2.27023 0.00000 0.00000 0.00000 0.00000 2.27023 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79838 -0.00000 0.00000 -0.00001 -0.00001 1.79837 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87204 -0.00001 0.00000 -0.00003 -0.00003 1.87200 A10 1.90430 -0.00002 0.00000 -0.00004 -0.00004 1.90426 A11 1.92491 0.00001 0.00000 0.00002 0.00002 1.92493 A12 1.92103 0.00001 0.00000 0.00003 0.00003 1.92106 A13 1.90766 0.00001 0.00000 0.00002 0.00002 1.90768 A14 1.93295 0.00000 0.00000 0.00001 0.00001 1.93296 A15 1.94984 0.00001 0.00000 0.00002 0.00002 1.94986 A16 1.98305 0.00000 0.00000 0.00001 0.00001 1.98306 A17 1.85285 0.00000 0.00000 0.00001 0.00001 1.85286 A18 1.92216 0.00000 0.00000 0.00001 0.00001 1.92217 A19 1.88774 -0.00001 0.00000 -0.00002 -0.00002 1.88772 A20 1.86237 -0.00001 0.00000 -0.00002 -0.00002 1.86235 A21 1.96170 -0.00001 0.00000 -0.00001 -0.00001 1.96169 A22 1.88733 0.00001 0.00000 0.00001 0.00001 1.88734 A23 1.87050 -0.00000 0.00000 -0.00001 -0.00001 1.87049 A24 1.89926 -0.00001 0.00000 -0.00002 -0.00002 1.89924 A25 1.94241 0.00001 0.00000 0.00003 0.00003 1.94244 A26 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15183 -0.00001 0.00000 -0.00001 -0.00001 2.15181 A28 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A29 2.02249 0.00000 0.00000 0.00000 0.00000 2.02250 A30 1.93412 0.00000 0.00000 0.00001 0.00001 1.93413 A31 1.93261 -0.00000 0.00000 -0.00001 -0.00001 1.93260 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89945 -0.00001 0.00000 -0.00001 -0.00001 1.89944 A34 1.89489 0.00000 0.00000 0.00001 0.00001 1.89490 A35 1.88787 0.00000 0.00000 0.00001 0.00001 1.88788 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97698 A37 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A38 2.20511 -0.00001 0.00000 -0.00002 -0.00002 2.20510 A39 2.08536 -0.00000 0.00000 -0.00001 -0.00001 2.08536 A40 2.03234 0.00000 0.00000 0.00001 0.00001 2.03235 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13619 -0.00000 0.00000 -0.00000 -0.00000 2.13618 A43 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 A44 2.08252 -0.00000 0.00000 -0.00001 -0.00001 2.08251 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20437 -0.00001 0.00000 -0.00002 -0.00002 2.20434 A48 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21020 0.00000 0.00000 0.00000 0.00000 2.21020 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 A61 2.08214 -0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09414 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99613 0.00000 0.00000 0.00000 0.00000 1.99614 A67 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A68 2.15988 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10197 0.00001 0.00000 0.00002 0.00002 2.10199 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09306 0.00003 0.00000 0.00007 0.00007 2.09313 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09667 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09791 A84 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 A85 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D1 0.00930 0.00001 0.00000 0.00001 0.00001 0.00931 D2 3.11167 0.00003 0.00000 0.00006 0.00006 3.11174 D3 -0.00486 -0.00001 0.00000 -0.00003 -0.00003 -0.00489 D4 3.13627 0.00003 0.00000 0.00008 0.00008 3.13634 D5 -2.77686 -0.00011 0.00000 -0.00028 -0.00028 -2.77714 D6 -0.69639 -0.00011 0.00000 -0.00028 -0.00028 -0.69668 D7 1.43045 -0.00011 0.00000 -0.00029 -0.00029 1.43016 D8 -3.11209 -0.00014 0.00000 -0.00036 -0.00036 -3.11246 D9 -0.00814 0.00002 0.00000 0.00006 0.00006 -0.00808 D10 -0.98424 -0.00005 0.00000 -0.00014 -0.00014 -0.98438 D11 1.11262 -0.00006 0.00000 -0.00016 -0.00016 1.11246 D12 -3.12359 -0.00006 0.00000 -0.00016 -0.00016 -3.12376 D13 2.20382 -0.00026 0.00000 -0.00067 -0.00067 2.20315 D14 -1.98251 -0.00026 0.00000 -0.00069 -0.00069 -1.98320 D15 0.06446 -0.00027 0.00000 -0.00069 -0.00069 0.06378 D16 0.00554 -0.00003 0.00000 -0.00007 -0.00007 0.00546 D17 -3.13839 0.00001 0.00000 0.00002 0.00002 -3.13837 D18 3.10483 0.00016 0.00000 0.00040 0.00040 3.10523 D19 -0.03910 0.00019 0.00000 0.00050 0.00050 -0.03860 D20 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01101 D21 -3.11058 -0.00002 0.00000 -0.00005 -0.00005 -3.11064 D22 0.00728 -0.00001 0.00000 -0.00002 -0.00002 0.00726 D23 -3.13550 -0.00001 0.00000 -0.00004 -0.00004 -3.13554 D24 0.00835 -0.00001 0.00000 -0.00003 -0.00003 0.00832 D25 -3.13524 -0.00002 0.00000 -0.00005 -0.00005 -3.13528 D26 -0.00040 0.00002 0.00000 0.00005 0.00005 -0.00034 D27 -3.13955 -0.00002 0.00000 -0.00005 -0.00005 -3.13960 D28 -0.00520 -0.00000 0.00000 -0.00001 -0.00001 -0.00521 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D30 -0.92299 -0.00000 0.00000 -0.00001 -0.00001 -0.92301 D31 1.26474 0.00001 0.00000 0.00002 0.00002 1.26476 D32 -2.97709 -0.00000 0.00000 -0.00000 -0.00000 -2.97710 D33 -2.99267 0.00002 0.00000 0.00004 0.00004 -2.99263 D34 -0.80494 0.00003 0.00000 0.00007 0.00007 -0.80487 D35 1.23641 0.00002 0.00000 0.00005 0.00005 1.23646 D36 1.16396 0.00000 0.00000 0.00000 0.00000 1.16397 D37 -2.93149 0.00001 0.00000 0.00004 0.00004 -2.93145 D38 -0.89013 0.00001 0.00000 0.00001 0.00001 -0.89012 D39 1.13845 0.00001 0.00000 0.00003 0.00003 1.13847 D40 -0.95149 0.00001 0.00000 0.00003 0.00003 -0.95146 D41 -3.04650 0.00001 0.00000 0.00003 0.00003 -3.04647 D42 -3.09498 -0.00001 0.00000 -0.00002 -0.00002 -3.09500 D43 1.09827 -0.00001 0.00000 -0.00002 -0.00002 1.09825 D44 -0.99674 -0.00001 0.00000 -0.00002 -0.00002 -0.99677 D45 -0.98353 0.00001 0.00000 0.00002 0.00002 -0.98351 D46 -3.07346 0.00001 0.00000 0.00003 0.00003 -3.07344 D47 1.11471 0.00001 0.00000 0.00002 0.00002 1.11473 D48 -3.10116 -0.00001 0.00000 -0.00003 -0.00003 -3.10118 D49 0.05132 -0.00003 0.00000 -0.00007 -0.00007 0.05124 D50 1.12800 -0.00000 0.00000 -0.00001 -0.00001 1.12799 D51 -2.00272 -0.00002 0.00000 -0.00005 -0.00005 -2.00277 D52 -0.99135 -0.00002 0.00000 -0.00006 -0.00006 -0.99141 D53 2.16112 -0.00004 0.00000 -0.00011 -0.00011 2.16102 D54 1.11906 0.00002 0.00000 0.00005 0.00005 1.11911 D55 -0.99054 0.00003 0.00000 0.00007 0.00007 -0.99047 D56 -3.07251 0.00003 0.00000 0.00007 0.00007 -3.07244 D57 -1.10196 0.00001 0.00000 0.00002 0.00002 -1.10194 D58 3.07162 0.00002 0.00000 0.00004 0.00004 3.07167 D59 0.98966 0.00002 0.00000 0.00004 0.00004 0.98970 D60 -3.13109 0.00002 0.00000 0.00006 0.00006 -3.13103 D61 1.04249 0.00003 0.00000 0.00008 0.00008 1.04257 D62 -1.03947 0.00003 0.00000 0.00008 0.00008 -1.03940 D63 1.92968 -0.00004 0.00000 -0.00011 -0.00011 1.92957 D64 -1.25664 -0.00002 0.00000 -0.00005 -0.00005 -1.25669 D65 -2.15108 -0.00003 0.00000 -0.00007 -0.00007 -2.15115 D66 0.94579 -0.00001 0.00000 -0.00001 -0.00001 0.94577 D67 -0.10612 -0.00004 0.00000 -0.00011 -0.00011 -0.10622 D68 2.99075 -0.00002 0.00000 -0.00005 -0.00005 2.99070 D69 0.00637 -0.00002 0.00000 -0.00004 -0.00004 0.00633 D70 -3.13470 -0.00002 0.00000 -0.00006 -0.00006 -3.13476 D71 3.13757 0.00000 0.00000 0.00000 0.00000 3.13758 D72 -0.00350 -0.00001 0.00000 -0.00001 -0.00001 -0.00351 D73 3.13509 0.00001 0.00000 0.00002 0.00002 3.13512 D74 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D75 0.00361 -0.00001 0.00000 -0.00002 -0.00002 0.00359 D76 -3.12898 -0.00002 0.00000 -0.00004 -0.00004 -3.12902 D77 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13957 D78 0.00271 -0.00001 0.00000 -0.00002 -0.00002 0.00269 D79 0.00151 0.00001 0.00000 0.00002 0.00002 0.00153 D80 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D81 -0.00181 0.00002 0.00000 0.00005 0.00005 -0.00177 D82 -3.14019 -0.00001 0.00000 -0.00002 -0.00002 -3.14021 D83 3.13068 0.00003 0.00000 0.00007 0.00007 3.13075 D84 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D85 -0.00007 0.00001 0.00000 0.00003 0.00003 -0.00003 D86 -3.14114 -0.00003 0.00000 -0.00008 -0.00008 -3.14123 D87 -3.14038 0.00002 0.00000 0.00005 0.00005 -3.14033 D88 0.00173 -0.00002 0.00000 -0.00006 -0.00006 0.00167 D89 -3.10211 -0.00003 0.00000 -0.00008 -0.00008 -3.10219 D90 0.03886 -0.00001 0.00000 -0.00002 -0.00002 0.03884 D91 0.03814 -0.00004 0.00000 -0.00010 -0.00010 0.03804 D92 -3.10407 -0.00002 0.00000 -0.00004 -0.00004 -3.10411 D93 3.14135 0.00001 0.00000 0.00003 0.00003 3.14138 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00055 D95 -0.00094 0.00002 0.00000 0.00005 0.00005 -0.00089 D96 3.14144 0.00001 0.00000 0.00003 0.00003 3.14147 D97 -3.14118 -0.00002 0.00000 -0.00006 -0.00006 -3.14125 D98 -0.00038 -0.00002 0.00000 -0.00004 -0.00004 -0.00042 D99 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D100 3.13802 0.00001 0.00000 0.00002 0.00002 3.13805 D101 -3.14077 0.00001 0.00000 0.00002 0.00002 -3.14075 D102 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D103 0.00143 -0.00001 0.00000 -0.00004 -0.00004 0.00139 D104 -3.13700 -0.00002 0.00000 -0.00006 -0.00006 -3.13707 D105 3.14113 -0.00001 0.00000 -0.00001 -0.00001 3.14112 D106 0.00050 -0.00003 0.00000 -0.00007 -0.00007 0.00043 D107 -0.00106 0.00002 0.00000 0.00004 0.00004 -0.00102 D108 3.14149 -0.00001 0.00000 -0.00002 -0.00002 3.14148 D109 -0.00089 0.00001 0.00000 0.00001 0.00001 -0.00087 D110 -3.14073 -0.00000 0.00000 -0.00001 -0.00001 -3.14074 D111 3.13760 0.00001 0.00000 0.00004 0.00004 3.13764 D112 -0.00224 0.00001 0.00000 0.00001 0.00001 -0.00222 D113 0.00015 -0.00001 0.00000 -0.00002 -0.00002 0.00013 D114 -3.14086 -0.00001 0.00000 -0.00003 -0.00003 -3.14088 D115 3.14078 0.00001 0.00000 0.00003 0.00003 3.14081 D116 -0.00023 0.00001 0.00000 0.00003 0.00003 -0.00020 D117 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13979 0.00001 0.00000 0.00003 0.00003 3.13982 D120 -0.00211 0.00001 0.00000 0.00002 0.00002 -0.00208 D121 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D122 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00014 0.00000 0.00000 0.00001 0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044563 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.088783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749305 -1.720795 2.547666 2 9 0 -3.586965 -1.147172 1.744510 3 9 0 -7.060526 -1.210876 -1.409051 4 8 0 -0.922664 0.299570 -1.307922 5 7 0 -2.146193 2.078246 0.709445 6 7 0 1.557999 -1.009769 0.215941 7 7 0 -1.846846 2.795342 -0.407998 8 7 0 -3.402421 3.872642 0.816754 9 7 0 8.694860 0.912991 -1.609512 10 6 0 -1.591643 -0.203641 -0.162389 11 6 0 -0.891121 -1.555478 0.230674 12 6 0 -1.458019 0.822562 0.996219 13 6 0 -3.077388 -0.473714 -0.485420 14 6 0 -0.814850 -2.525310 -0.962094 15 6 0 0.480442 -1.372161 0.841056 16 6 0 -3.996579 -0.929116 0.460937 17 6 0 -3.576700 -0.280410 -1.778051 18 6 0 2.665211 -0.969290 1.043971 19 6 0 -5.330277 -1.183961 0.187332 20 6 0 -4.908703 -0.521057 -2.107317 21 6 0 -3.072009 2.741572 1.425396 22 6 0 2.412363 -1.324542 2.345745 23 6 0 -5.758759 -0.969279 -1.111724 24 6 0 3.969318 -0.567532 0.486626 25 6 0 -2.629713 3.857304 -0.300001 26 6 0 5.133774 -0.555127 1.274119 27 6 0 4.068936 -0.185703 -0.861605 28 6 0 6.353855 -0.174594 0.739293 29 6 0 5.285040 0.196779 -1.408270 30 6 0 6.438927 0.205485 -0.610318 31 6 0 7.693496 0.598853 -1.166252 32 1 0 -1.518230 -2.010286 0.999227 33 1 0 -0.401371 1.042344 1.151273 34 1 0 -1.876197 0.431114 1.920712 35 1 0 -0.187823 -2.116927 -1.753574 36 1 0 -1.809877 -2.719872 -1.366014 37 1 0 -0.387982 -3.475915 -0.635863 38 1 0 -1.100735 1.256067 -1.367649 39 1 0 -2.895024 0.060524 -2.544935 40 1 0 -6.001419 -1.534433 0.959924 41 1 0 -5.277400 -0.367228 -3.113131 42 1 0 -3.468592 2.373010 2.358664 43 1 0 3.090878 -1.375722 3.181967 44 1 0 -2.638542 4.637156 -1.046057 45 1 0 5.094486 -0.847324 2.315765 46 1 0 3.179810 -0.191463 -1.477126 47 1 0 7.241684 -0.171184 1.358965 48 1 0 5.345788 0.489132 -2.449136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447172 0.000000 3 F 8.769782 4.691975 0.000000 4 O 4.662929 4.302197 6.321790 0.000000 5 N 5.118172 3.681101 6.281482 2.954739 0.000000 6 N 2.568362 5.368991 8.772686 3.192212 4.847723 7 N 5.989277 4.817128 6.650891 2.809422 1.361070 8 N 7.177703 5.108162 6.646660 4.840484 2.193053 9 N 9.346165 12.897169 15.899156 9.641784 11.147368 10 C 3.889240 2.916817 5.698892 1.418802 2.504921 11 C 2.843726 3.118651 6.392887 2.410286 3.874065 12 C 3.707821 2.995363 6.427151 2.422642 1.460331 13 C 5.039682 2.384492 4.154743 2.432553 2.967714 14 C 3.925843 4.112127 6.398123 2.848011 5.075357 15 C 1.762484 4.172607 7.871162 3.062923 4.338414 16 C 5.244483 1.364877 3.600558 3.753330 3.539762 17 C 6.284971 3.627646 3.624772 2.757047 3.714464 18 C 2.548833 6.293814 10.033226 4.473729 5.705172 19 C 6.543752 2.337797 2.354341 4.885049 4.588354 20 C 7.424371 4.120143 2.365114 4.147406 4.724615 21 C 5.981192 3.935650 6.290008 4.249010 1.345260 22 C 1.721497 6.031988 10.190537 5.206671 5.919196 23 C 7.504053 3.592549 1.356970 5.003628 5.065047 24 C 3.993292 7.682165 11.210037 5.282400 6.667028 25 C 7.116330 5.490094 6.822649 4.072763 2.101861 26 C 4.712140 8.753461 12.503214 6.639117 7.762179 27 C 4.999958 8.144266 11.189977 5.034953 6.798639 28 C 6.088672 10.038739 13.624789 7.573879 8.793577 29 C 6.316598 9.510978 12.425557 6.209365 7.952852 30 C 6.786399 10.387175 13.597032 7.395169 8.885567 31 C 8.209491 11.780065 14.866581 8.622520 10.125528 32 H 2.761011 2.362218 6.095564 3.318594 4.146614 33 H 3.302863 3.910744 7.481752 2.621278 2.076707 34 H 3.452108 2.334258 6.376576 3.369066 2.062307 35 H 4.419931 4.973045 6.940726 2.564772 5.244154 36 H 4.781679 3.912389 5.463354 3.147626 5.238566 37 H 3.809032 4.617652 7.088798 3.871929 5.979120 38 H 5.254907 4.652143 6.450320 0.974763 2.466430 39 H 6.510669 4.509617 4.500899 2.340417 3.901658 40 H 6.937430 2.568099 2.615041 5.856658 5.289325 41 H 8.378421 5.202168 2.606754 4.761001 5.513337 42 H 5.880954 3.575315 6.319961 4.921865 2.134373 43 H 2.450383 6.834625 11.142514 6.250937 6.743158 44 H 8.050832 6.491934 7.340652 4.671987 3.142007 45 H 4.438167 8.705391 12.718126 7.117061 7.972870 46 H 4.944204 7.555234 10.291176 4.135218 6.188616 47 H 6.779771 10.879377 14.604660 8.601771 9.675435 48 H 7.139990 10.002911 12.565366 6.374307 8.284424 6 7 8 9 10 6 N 0.000000 7 N 5.144039 0.000000 8 N 6.986035 2.253976 0.000000 9 N 7.613413 10.775641 12.688204 0.000000 10 C 3.273106 3.019826 4.566587 10.447639 0.000000 11 C 2.509225 4.500105 6.009543 10.068300 1.572480 12 C 3.614227 2.452524 3.621587 10.482317 1.553486 13 C 4.718694 3.493845 4.548858 11.906819 1.544256 14 C 3.052057 5.448062 7.126964 10.132899 2.575478 15 C 1.297393 4.934013 6.525731 8.871520 2.581836 16 C 5.560564 4.387253 4.851444 12.990486 2.588159 17 C 5.556357 3.785458 4.900125 12.330604 2.560608 18 C 1.383181 6.053042 7.766086 6.851323 4.490248 19 C 6.890538 5.321989 5.448122 14.294416 3.880815 20 C 6.888731 4.822982 5.488503 13.687996 3.858288 21 C 6.080487 2.205731 1.326249 12.288759 3.658801 22 C 2.316265 6.534325 7.947342 7.753733 4.855843 23 C 7.436349 5.474547 5.719751 14.584164 4.341923 24 C 2.466435 6.777686 8.612007 5.377406 5.610518 25 C 6.441392 1.323748 1.358107 11.774114 4.193781 26 C 3.756674 7.923649 9.627095 4.811656 6.886097 27 C 2.853943 6.639945 8.666501 4.813073 5.703628 28 C 4.896085 8.797062 10.562720 3.489990 7.996550 29 C 4.240831 7.656166 9.691991 3.490033 7.000094 30 C 5.097352 8.683452 10.598902 2.566746 8.053451 31 C 6.491721 9.819249 11.737521 1.139251 9.373662 32 H 3.328327 5.018200 6.179993 10.938843 2.149118 33 H 2.987498 2.755672 4.138695 9.506844 2.166779 34 H 4.095863 3.318633 3.923289 11.155355 2.196177 35 H 2.855290 5.356615 7.267404 9.386331 2.857139 36 H 4.095073 5.597923 7.124740 11.117845 2.797813 37 H 3.254888 6.442738 8.074542 10.134521 3.518630 38 H 3.835445 1.961372 4.112887 9.804584 1.955605 39 H 5.347652 3.625521 5.107900 11.658779 2.728573 40 H 7.614039 6.154562 6.000978 15.118614 4.740962 41 H 7.630090 5.393357 6.077502 14.111126 4.724241 42 H 6.426591 3.234631 2.151920 12.877408 4.064206 43 H 3.358712 7.393696 8.677701 7.720175 5.872349 44 H 7.147821 2.103849 2.153616 11.942901 5.030922 45 H 4.116113 8.298794 9.834762 5.609742 7.159601 46 H 2.483217 5.944014 8.068742 5.626111 4.949287 47 H 5.857815 9.722336 11.399276 3.478364 8.963439 48 H 4.867924 7.824246 9.932036 3.478636 7.337376 11 12 13 14 15 11 C 0.000000 12 C 2.561739 0.000000 13 C 2.542197 2.549106 0.000000 14 C 1.539184 3.931527 3.091172 0.000000 15 C 1.512401 2.932322 3.901909 2.501777 0.000000 16 C 3.176353 3.130366 1.395670 3.833569 4.514919 17 C 3.587912 3.660865 1.399134 3.651462 4.950964 18 C 3.694938 4.496003 5.963394 4.307705 2.230851 19 C 4.454886 4.435630 2.456127 4.848658 5.850404 20 C 4.762058 4.831611 2.446734 4.699808 6.201626 21 C 4.964703 2.543965 3.740229 6.207651 5.466641 22 C 3.929359 4.627217 6.235123 4.774783 2.449219 23 C 5.083263 5.113754 2.797784 5.185158 6.550060 24 C 4.966429 5.625659 7.114052 5.368421 3.597959 25 C 5.709862 3.501816 4.358040 6.668573 6.190507 26 C 6.195873 6.739955 8.397963 6.653450 4.744322 27 C 5.260373 5.917376 7.162011 5.416200 4.145362 28 C 7.392917 7.879449 9.515132 7.733752 5.995124 29 C 6.625821 7.186238 8.439870 6.694587 5.532197 30 C 7.585372 8.082296 9.541339 7.758755 6.332377 31 C 8.960368 9.406198 10.845546 9.066093 7.742244 32 H 1.091233 2.833489 2.645033 2.146340 2.104023 33 H 2.799293 1.090345 3.484001 4.167187 2.589143 34 H 2.788037 1.087562 2.837436 4.263505 3.157721 35 H 2.178783 4.220824 3.557801 1.089211 2.780892 36 H 2.179298 4.272328 2.725299 1.091367 3.454424 37 H 2.166129 4.720761 4.033454 1.091922 2.713160 38 H 3.240889 2.429702 2.770853 3.813794 3.779693 39 H 3.785644 3.896852 2.135478 3.676826 4.991121 40 H 5.162111 5.118517 3.429884 5.619296 6.484981 41 H 5.642022 5.734983 3.428740 5.403576 7.056786 42 H 5.157976 2.881414 4.042980 6.485624 5.650159 43 H 4.959713 5.504763 7.232623 5.809432 3.506316 44 H 6.559896 4.485047 5.160221 7.391469 7.028594 45 H 6.377819 6.889488 8.646718 6.962776 4.872332 46 H 4.620562 5.353050 6.341582 4.655041 3.748947 47 H 8.326574 8.763787 10.486969 8.708443 6.886579 48 H 7.089489 7.633704 8.702479 7.017950 6.161280 16 17 18 19 20 16 C 0.000000 17 C 2.368584 0.000000 18 C 6.687375 6.884752 0.000000 19 C 1.385120 2.784631 8.044112 0.000000 20 C 2.755796 1.393040 8.215577 2.425403 0.000000 21 C 3.906272 4.432738 6.843367 4.694932 5.147645 22 C 6.692040 7.346072 1.372862 8.039091 8.606588 23 C 2.362235 2.383257 8.695418 1.384641 1.383728 24 C 7.974140 7.883754 1.474021 9.324807 9.249322 25 C 5.035590 4.494674 7.289615 5.739764 5.256447 26 C 9.174120 9.233827 2.513623 10.539113 10.596538 27 C 8.206967 7.700947 2.493125 9.510099 9.069854 28 C 10.381631 10.245201 3.785561 11.740632 11.621895 29 C 9.534675 8.882279 3.773156 10.823001 10.242868 30 C 10.551526 10.095171 4.284589 11.877751 11.468983 31 C 11.901273 11.320986 5.712076 13.214738 12.686813 32 H 2.756972 3.865623 4.311247 3.984180 4.833604 33 H 4.157973 4.518112 3.669074 5.493609 5.777428 34 H 2.911561 4.132654 4.832617 4.188525 5.131056 35 H 4.563066 3.854592 4.157298 5.575157 4.995863 36 H 3.365445 3.040134 5.375776 4.143082 3.871310 37 H 4.550948 4.656583 4.292669 5.509717 5.597614 38 H 4.062594 2.942719 4.995045 5.124523 4.266838 39 H 3.350832 1.081216 6.697535 3.865809 2.141179 40 H 2.152854 3.866309 8.685443 1.081739 3.410121 41 H 3.837992 2.163875 8.984934 3.400427 1.082249 42 H 3.845019 4.915764 7.107947 4.564274 5.513123 43 H 7.604965 8.382009 2.217522 8.939825 9.628098 44 H 5.924414 5.059486 7.995639 6.530856 5.734724 45 H 9.278714 9.605737 2.744761 10.645151 10.942298 46 H 7.469991 6.763792 2.688077 8.727947 8.119718 47 H 11.299534 11.264557 4.656211 12.666991 12.639993 48 H 9.887354 8.980720 4.638349 11.123334 10.309797 21 22 23 24 25 21 C 0.000000 22 C 6.889025 0.000000 23 C 5.236985 8.879614 0.000000 24 C 7.836565 2.540373 9.866692 0.000000 25 C 2.101780 7.698963 5.809107 7.984057 0.000000 26 C 8.844546 3.024311 11.158452 1.405794 9.067477 27 C 8.049373 3.785271 9.862055 1.404793 7.844310 28 C 9.890485 4.408903 12.278975 2.429868 9.901557 29 C 9.184003 4.965815 11.109146 2.430211 8.790394 30 C 10.051556 5.224223 12.264381 2.810660 9.781223 31 C 11.278475 6.627513 13.543456 4.238155 10.859860 32 H 5.017570 4.211047 4.849938 5.697147 6.111628 33 H 3.177236 3.866007 6.153811 4.704931 3.872429 34 H 2.648305 4.653464 5.121626 6.101143 4.151883 35 H 6.483008 4.918664 5.724020 4.970003 6.615674 36 H 6.261974 5.792358 4.326998 6.439249 6.713253 37 H 7.078838 4.621724 5.946000 5.357681 7.675563 38 H 3.727432 5.726316 5.168641 5.698182 3.200637 39 H 4.794045 7.348844 3.363862 7.530206 4.418784 40 H 5.204068 8.529729 2.161020 10.028684 6.482795 41 H 5.926771 9.478831 2.144715 9.924725 5.724563 42 H 1.078937 6.946775 5.334731 8.214244 3.158377 43 H 7.617009 1.078086 9.844646 2.947829 8.499049 44 H 3.144712 8.518086 6.416554 8.549953 1.079281 45 H 8.964629 2.724411 11.382244 2.165649 9.414829 46 H 7.490832 4.060441 8.979785 2.149667 7.178349 47 H 10.717315 5.062244 13.257179 3.409758 10.790059 48 H 9.536498 5.906375 11.279477 3.410264 8.920313 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385440 2.789956 0.000000 29 C 2.789885 1.387099 2.427409 0.000000 30 C 2.415173 2.415167 1.404688 1.402947 0.000000 31 C 3.720115 3.720992 2.454375 2.453752 1.427496 32 H 6.814852 6.165081 8.087463 7.546632 8.415262 33 H 5.762363 5.054050 6.876318 6.292973 7.112891 34 H 7.108477 6.592902 8.336450 7.900655 8.694729 35 H 6.318665 4.758700 7.265025 5.951864 7.114383 36 H 7.737616 6.421594 8.806661 7.671145 8.784734 37 H 6.532138 5.544418 7.631655 6.802093 7.756291 38 H 7.009170 5.390758 7.877621 6.473164 7.650083 39 H 8.912115 7.168749 9.817495 8.259783 9.533436 40 H 11.182588 10.322261 12.431840 11.661457 12.659193 41 H 11.299372 9.615421 12.254158 10.714000 11.994349 42 H 9.151553 8.586703 10.275851 9.775062 10.567495 43 H 2.913191 4.327033 4.249281 5.325165 5.300102 44 H 9.630779 8.263428 10.353918 9.090176 10.110886 45 H 1.082566 3.403700 2.126932 3.872325 3.387904 46 H 3.394050 1.081408 3.871352 2.141837 3.395699 47 H 2.144271 3.872658 1.082703 3.409024 2.159717 48 H 3.872732 2.146161 3.409224 1.082849 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.815947 0.000000 33 H 8.431754 3.254081 0.000000 34 H 10.056665 2.633953 1.772216 0.000000 35 H 8.356769 3.059292 4.297061 4.779487 0.000000 36 H 10.068164 2.486551 4.740769 4.553645 1.773359 37 H 9.066165 2.469626 4.858879 4.900586 1.770929 38 H 8.821054 4.055301 2.622929 3.477817 3.515599 39 H 10.691461 4.329538 4.565548 4.595361 3.563213 40 H 14.022205 4.508543 6.167409 4.669469 6.442070 41 H 13.151723 5.808828 6.629306 6.127406 5.551004 42 H 11.839125 4.986508 3.554758 2.549212 6.916175 43 H 6.632499 5.139154 4.708138 5.433899 5.971501 44 H 11.093843 7.044627 4.770311 5.203237 7.219711 45 H 4.579380 6.842059 5.927169 7.097950 6.787797 46 H 4.592887 5.613557 4.610381 6.123407 3.889059 47 H 2.678397 8.958114 7.741581 9.155003 8.286820 48 H 2.677604 8.077935 6.804324 8.441327 6.155989 36 37 38 39 40 36 H 0.000000 37 H 1.768192 0.000000 38 H 4.038685 4.840990 0.000000 39 H 3.209050 4.736689 2.456583 0.000000 40 H 4.938044 6.150330 6.100917 4.947485 0.000000 41 H 4.539942 6.301365 4.808984 2.486269 4.298412 42 H 6.523956 7.257222 4.554088 5.451775 4.862077 43 H 6.819697 5.575761 6.722718 8.407808 9.361224 44 H 7.410460 8.429424 3.728274 4.822652 7.308995 45 H 8.045629 6.758629 7.508166 9.395896 11.199532 46 H 5.594834 4.921838 4.519999 6.173113 9.593630 47 H 9.790407 8.550579 8.891986 10.864943 13.319064 48 H 7.916716 7.203171 6.581448 8.252507 12.019800 41 42 43 44 45 41 H 0.000000 42 H 6.381319 0.000000 43 H 10.520142 7.599833 0.000000 44 H 6.023306 4.172225 9.319718 0.000000 45 H 11.716630 9.148699 2.245875 10.058881 0.000000 46 H 8.615788 8.092654 4.808068 7.573281 4.299088 47 H 13.295321 11.053612 4.690783 11.248250 2.446036 48 H 10.678313 10.215538 6.345992 9.106275 4.955153 46 47 48 46 H 0.000000 47 H 4.954054 0.000000 48 H 2.469711 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2684894 0.0616529 0.0587415 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 3072.4835751178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000411 -0.000158 0.000229 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1640 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3454 3169. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408342 A.U. after 12 cycles NFock= 12 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 -0.000065878 0.000011429 -0.000010633 2 9 0.000000459 -0.000004825 -0.000002002 3 9 -0.000007445 0.000020311 0.000004398 4 8 0.000194262 0.000032860 0.000121070 5 7 0.000677575 0.000468408 0.000450537 6 7 0.000013443 -0.000013171 0.000013951 7 7 0.000058052 0.000043011 0.000044620 8 7 -0.000035830 -0.000019511 -0.000022394 9 7 0.037812714 0.011862152 -0.016740608 10 6 -0.000226792 -0.000080164 0.000093277 11 6 -0.000012568 0.000067193 -0.000058445 12 6 -0.000288172 -0.000216897 -0.000181620 13 6 0.000008504 -0.000009865 -0.000010198 14 6 0.000011329 0.000000855 0.000003279 15 6 -0.000033932 -0.000068573 0.000040996 16 6 0.000004182 -0.000013537 -0.000001073 17 6 -0.000007360 0.000040534 0.000014387 18 6 -0.000041151 0.000006067 0.000075112 19 6 -0.000008892 0.000035051 0.000008462 20 6 0.000012267 -0.000056665 -0.000014731 21 6 -0.000468477 -0.000328289 -0.000308282 22 6 0.000007284 0.000089041 -0.000031010 23 6 0.000001851 0.000000766 -0.000000244 24 6 0.000168445 -0.000049990 -0.000097224 25 6 -0.000043184 -0.000025745 -0.000021319 26 6 -0.000246789 -0.000035882 0.000009444 27 6 -0.000174812 -0.000000494 0.000186093 28 6 0.000070378 0.000145272 -0.000577793 29 6 0.000517989 0.000008550 0.000319985 30 6 -0.001137473 -0.000347531 0.000491980 31 6 -0.036879364 -0.011565122 0.016327228 32 1 0.000036563 -0.000055022 -0.000002854 33 1 0.000026781 -0.000023265 -0.000168430 34 1 0.000122054 0.000083211 0.000092019 35 1 0.000019478 -0.000011120 0.000007440 36 1 0.000002803 0.000030513 -0.000030049 37 1 -0.000032521 -0.000010932 0.000007326 38 1 -0.000144718 -0.000035829 -0.000100185 39 1 -0.000007553 0.000023359 0.000003286 40 1 0.000004460 -0.000020161 -0.000005099 41 1 -0.000002222 0.000008829 0.000002001 42 1 0.000091654 0.000058057 0.000064574 43 1 0.000009721 -0.000049219 -0.000017672 44 1 0.000006670 0.000005246 0.000008388 45 1 -0.000028371 0.000014767 0.000017862 46 1 -0.000011194 -0.000034966 0.000004024 47 1 0.000020594 0.000011083 0.000013216 48 1 0.000005184 0.000010208 -0.000023092 ------------------------------------------------------------------- Cartesian Forces: Max 0.037812714 RMS 0.005010753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019979 RMS 0.002669486 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 ITU= 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)= 0.00315860 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 -0.00004 0.00000 -0.00004 -0.00004 3.33057 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R4 2.56430 0.00000 0.00000 0.00000 0.00000 2.56431 R5 2.68115 0.00001 0.00000 0.00001 0.00001 2.68116 R6 1.84204 -0.00000 0.00000 -0.00000 -0.00000 1.84203 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.75962 0.00000 0.00000 0.00000 0.00000 2.75963 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50152 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97156 -0.00000 0.00000 -0.00000 -0.00000 2.97155 R17 2.93566 0.00000 0.00000 0.00000 0.00000 2.93567 R18 2.91822 -0.00000 0.00000 -0.00000 -0.00000 2.91822 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90864 R20 2.85802 0.00001 0.00000 0.00001 0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R23 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R24 2.63743 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88742 0.00000 0.00000 0.00000 0.00000 1.88743 A3 2.10669 0.00001 0.00000 0.00001 0.00001 2.10670 A4 1.90553 -0.00000 0.00000 -0.00000 -0.00000 1.90552 A5 2.27023 -0.00000 0.00000 -0.00000 -0.00000 2.27023 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79837 0.00000 0.00000 0.00000 0.00000 1.79837 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87200 -0.00001 0.00000 -0.00001 -0.00001 1.87199 A10 1.90426 -0.00001 0.00000 -0.00002 -0.00002 1.90424 A11 1.92493 0.00000 0.00000 0.00000 0.00000 1.92494 A12 1.92106 0.00000 0.00000 0.00001 0.00001 1.92107 A13 1.90768 0.00001 0.00000 0.00001 0.00001 1.90769 A14 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A15 1.94986 0.00000 0.00000 0.00000 0.00000 1.94986 A16 1.98306 0.00000 0.00000 0.00001 0.00001 1.98306 A17 1.85286 0.00000 0.00000 0.00000 0.00000 1.85286 A18 1.92217 0.00001 0.00000 0.00001 0.00001 1.92218 A19 1.88772 -0.00001 0.00000 -0.00001 -0.00001 1.88772 A20 1.86235 -0.00001 0.00000 -0.00001 -0.00001 1.86233 A21 1.96169 -0.00000 0.00000 -0.00000 -0.00000 1.96169 A22 1.88734 0.00001 0.00000 0.00001 0.00001 1.88735 A23 1.87049 -0.00000 0.00000 -0.00001 -0.00001 1.87048 A24 1.89924 -0.00001 0.00000 -0.00001 -0.00001 1.89923 A25 1.94244 0.00001 0.00000 0.00001 0.00001 1.94245 A26 1.90106 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15181 -0.00000 0.00000 -0.00000 -0.00000 2.15181 A28 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A29 2.02250 -0.00000 0.00000 -0.00000 -0.00000 2.02250 A30 1.93413 0.00000 0.00000 0.00000 0.00000 1.93413 A31 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89944 -0.00001 0.00000 -0.00001 -0.00001 1.89943 A34 1.89490 0.00000 0.00000 0.00000 0.00000 1.89491 A35 1.88788 0.00000 0.00000 0.00000 0.00000 1.88788 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A38 2.20510 0.00001 0.00000 0.00001 0.00001 2.20511 A39 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A40 2.03235 -0.00000 0.00000 -0.00000 -0.00000 2.03235 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13618 0.00000 0.00000 0.00000 0.00000 2.13618 A43 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 A44 2.08251 -0.00000 0.00000 -0.00000 -0.00000 2.08250 A45 1.99615 -0.00004 0.00000 -0.00005 -0.00005 1.99610 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20434 0.00002 0.00000 0.00002 0.00002 2.20437 A48 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99614 0.00000 0.00000 0.00000 0.00000 1.99614 A67 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10197 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 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0.00001 0.00001 -0.00207 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D124 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044850 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-1.974738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748490 -1.720969 2.547947 2 9 0 -3.587663 -1.147206 1.744535 3 9 0 -7.061093 -1.210568 -1.409179 4 8 0 -0.923117 0.299445 -1.307733 5 7 0 -2.146662 2.078187 0.709556 6 7 0 1.557429 -1.010031 0.216292 7 7 0 -1.847184 2.795308 -0.407836 8 7 0 -3.403094 3.872458 0.816624 9 7 0 8.718593 0.919820 -1.619239 10 6 0 -1.592196 -0.203737 -0.162240 11 6 0 -0.891760 -1.555608 0.230850 12 6 0 -1.458569 0.822466 0.996369 13 6 0 -3.077937 -0.473722 -0.485354 14 6 0 -0.815472 -2.525436 -0.961921 15 6 0 0.479775 -1.372366 0.841331 16 6 0 -3.997202 -0.929089 0.460949 17 6 0 -3.577180 -0.280349 -1.778002 18 6 0 2.664610 -0.969573 1.044385 19 6 0 -5.330908 -1.183830 0.187278 20 6 0 -4.909184 -0.520907 -2.107336 21 6 0 -3.072694 2.741411 1.425321 22 6 0 2.411614 -1.324774 2.346129 23 6 0 -5.759317 -0.969086 -1.111791 24 6 0 3.968855 -0.567886 0.487099 25 6 0 -2.630173 3.857197 -0.299982 26 6 0 5.133201 -0.555460 1.274578 27 6 0 4.068712 -0.186128 -0.861035 28 6 0 6.353428 -0.174951 0.739697 29 6 0 5.285066 0.196291 -1.407551 30 6 0 6.438698 0.204999 -0.609680 31 6 0 7.693915 0.598462 -1.165763 32 1 0 -1.518933 -2.010398 0.999361 33 1 0 -0.401914 1.042184 1.151461 34 1 0 -1.876806 0.431056 1.920851 35 1 0 -0.188362 -2.117091 -1.753355 36 1 0 -1.810483 -2.719923 -1.365919 37 1 0 -0.388696 -3.476073 -0.635665 38 1 0 -1.101221 1.255929 -1.367531 39 1 0 -2.895454 0.060577 -2.544845 40 1 0 -6.002108 -1.534278 0.959831 41 1 0 -5.277827 -0.367018 -3.113161 42 1 0 -3.469408 2.372816 2.358519 43 1 0 3.090062 -1.375995 3.182399 44 1 0 -2.638930 4.637053 -1.046035 45 1 0 5.093843 -0.847583 2.316252 46 1 0 3.179677 -0.191870 -1.476694 47 1 0 7.241220 -0.171534 1.359448 48 1 0 5.345959 0.488598 -2.448436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447122 0.000000 3 F 8.769774 4.691976 0.000000 4 O 4.662897 4.302201 6.321801 0.000000 5 N 5.118122 3.681144 6.281447 2.954732 0.000000 6 N 2.568351 5.369014 8.772759 3.192255 4.847751 7 N 5.989234 4.817196 6.650907 2.809457 1.361071 8 N 7.177712 5.108043 6.646225 4.840414 2.193056 9 N 9.373460 12.924067 15.924233 9.666669 11.172237 10 C 3.889205 2.916815 5.698895 1.418806 2.504923 11 C 2.843713 3.118642 6.392920 2.410278 3.874069 12 C 3.707770 2.995396 6.427143 2.422632 1.460332 13 C 5.039651 2.384492 4.154747 2.432559 2.967714 14 C 3.925852 4.112112 6.398180 2.848003 5.075357 15 C 1.762461 4.172592 7.871192 3.062929 4.338416 16 C 5.244447 1.364877 3.600561 3.753336 3.539776 17 C 6.284954 3.627646 3.624774 2.757057 3.714434 18 C 2.548884 6.293860 10.033313 4.473774 5.705199 19 C 6.543727 2.337797 2.354343 4.885057 4.588350 20 C 7.424357 4.120143 2.365115 4.147417 4.724584 21 C 5.981185 3.935535 6.289662 4.248937 1.345259 22 C 1.721535 6.031979 10.190562 5.206652 5.919155 23 C 7.504037 3.592549 1.356972 5.003638 5.065023 24 C 3.993424 7.682298 11.210203 5.282525 6.667138 25 C 7.116319 5.490071 6.822434 4.072739 2.101863 26 C 4.712278 8.753541 12.503301 6.639140 7.762200 27 C 5.000077 8.144491 11.190286 5.035244 6.798879 28 C 6.088946 10.038937 13.624960 7.573977 8.793695 29 C 6.316832 9.511359 12.426058 6.209843 7.953255 30 C 6.786636 10.387430 13.597330 7.395440 8.885810 31 C 8.210379 11.780967 14.867484 8.623387 10.126369 32 H 2.760995 2.362208 6.095600 3.318592 4.146632 33 H 3.302819 3.910775 7.481740 2.621249 2.076711 34 H 3.452048 2.334315 6.376587 3.369065 2.062304 35 H 4.419932 4.973043 6.940798 2.564778 5.244161 36 H 4.781694 3.912381 5.463417 3.147600 5.238556 37 H 3.809064 4.617615 7.088845 3.871927 5.979120 38 H 5.254933 4.652140 6.450226 0.974761 2.466444 39 H 6.510665 4.509619 4.500899 2.340431 3.901611 40 H 6.937402 2.568099 2.615042 5.856665 5.289330 41 H 8.378414 5.202168 2.606754 4.761013 5.513292 42 H 5.880953 3.575124 6.319525 4.921775 2.134371 43 H 2.450407 6.834603 11.142527 6.250919 6.743115 44 H 8.050823 6.491920 7.340441 4.671974 3.142009 45 H 4.438308 8.705469 12.718218 7.117075 7.972861 46 H 4.944345 7.555519 10.291534 4.135560 6.188921 47 H 6.780031 10.879565 14.604829 8.601865 9.675533 48 H 7.140220 10.003322 12.565913 6.374818 8.284871 6 7 8 9 10 6 N 0.000000 7 N 5.144077 0.000000 8 N 6.986121 2.253977 0.000000 9 N 7.640404 10.799102 12.711680 0.000000 10 C 3.273154 3.019868 4.566497 10.473662 0.000000 11 C 2.509261 4.500136 6.009479 10.095022 1.572478 12 C 3.614251 2.452533 3.621593 10.508354 1.553488 13 C 4.718745 3.493897 4.548643 11.932552 1.544254 14 C 3.052097 5.448096 7.126855 10.158753 2.575476 15 C 1.297421 4.934031 6.525754 8.898689 2.581843 16 C 5.560606 4.387311 4.851218 13.016801 2.588157 17 C 5.556425 3.785486 4.899816 12.355228 2.560609 18 C 1.383194 6.053062 7.766220 6.878620 4.490306 19 C 6.890591 5.322032 5.447806 14.320522 3.880814 20 C 6.888801 4.823009 5.488124 13.712412 3.858290 21 C 6.080552 2.205729 1.326251 12.313489 3.658705 22 C 2.316225 6.534276 7.947417 7.780767 4.855835 23 C 7.436415 5.474577 5.719364 14.609427 4.341925 24 C 2.466536 6.777779 8.612251 5.404623 5.610662 25 C 6.441464 1.323749 1.358106 11.796742 4.193752 26 C 3.756694 7.923632 9.627280 4.837941 6.886154 27 C 2.854118 6.640194 8.666865 4.839358 5.703902 28 C 4.896214 8.797119 10.563009 3.515268 7.996702 29 C 4.241150 7.656587 9.692538 3.515311 7.000540 30 C 5.097579 8.683680 10.599315 2.593858 8.053727 31 C 6.492594 9.820039 11.738506 1.165709 9.374563 32 H 3.328353 5.018243 6.179923 10.965865 2.149118 33 H 2.987499 2.755659 4.138798 9.532859 2.166772 34 H 4.095879 3.318636 3.923279 11.181843 2.196186 35 H 2.855325 5.356657 7.267324 9.411412 2.857152 36 H 4.095114 5.597949 7.124562 11.143310 2.797800 37 H 3.254935 6.442772 8.074444 10.160414 3.518626 38 H 3.835556 1.961418 4.112831 9.828788 1.955609 39 H 5.347733 3.625525 5.107603 11.682515 2.728580 40 H 7.614085 6.154609 6.000681 15.145074 4.740961 41 H 7.630167 5.393366 6.077088 14.134622 4.724243 42 H 6.426653 3.234629 2.151921 12.902756 4.064084 43 H 3.358672 7.393643 8.677801 7.746409 5.872336 44 H 7.147898 2.103850 2.153614 11.964101 5.030904 45 H 4.116120 8.298745 9.834918 5.634768 7.159649 46 H 2.483400 5.944327 8.069136 5.651174 4.949616 47 H 5.857931 9.722373 11.399559 3.499466 8.963582 48 H 4.868226 7.824722 9.932627 3.499740 7.337848 11 12 13 14 15 11 C 0.000000 12 C 2.561743 0.000000 13 C 2.542203 2.549110 0.000000 14 C 1.539184 3.931529 3.091180 0.000000 15 C 1.512406 2.932320 3.901918 2.501789 0.000000 16 C 3.176358 3.130380 1.395671 3.833575 4.514921 17 C 3.587932 3.660854 1.399134 3.651498 4.950989 18 C 3.695003 4.496033 5.963457 4.307777 2.230915 19 C 4.454903 4.435636 2.456128 4.848684 5.850416 20 C 4.762081 4.831602 2.446736 4.699850 6.201652 21 C 4.964636 2.543964 3.740025 6.207548 5.466649 22 C 3.929372 4.627181 6.235123 4.774816 2.449221 23 C 5.083287 5.113750 2.797786 5.185200 6.550083 24 C 4.966571 5.625776 7.114197 5.368560 3.598103 25 C 5.709844 3.501825 4.357948 6.668531 6.190533 26 C 6.195952 6.739993 8.398025 6.653528 4.744409 27 C 5.260605 5.917605 7.162293 5.416437 4.145562 28 C 7.393097 7.879595 9.515285 7.733912 5.995326 29 C 6.626212 7.186622 8.440331 6.694994 5.532538 30 C 7.585634 8.082542 9.541618 7.759016 6.332637 31 C 8.961269 9.407069 10.846443 9.066970 7.743152 32 H 1.091233 2.833509 2.645042 2.146334 2.104017 33 H 2.799285 1.090343 3.483997 4.167172 2.589132 34 H 2.788056 1.087562 2.837457 4.263526 3.157716 35 H 2.178784 4.220830 3.557827 1.089211 2.780902 36 H 2.179300 4.272325 2.725298 1.091369 3.454438 37 H 2.166127 4.720763 4.033451 1.091921 2.713179 38 H 3.240901 2.429735 2.770801 3.813777 3.779756 39 H 3.785674 3.896834 2.135481 3.676878 4.991161 40 H 5.162124 5.118528 3.429885 5.619317 6.484987 41 H 5.642051 5.734967 3.428742 5.403630 7.056820 42 H 5.157883 2.881408 4.042727 6.485489 5.650158 43 H 4.959718 5.504725 7.232615 5.809457 3.506310 44 H 6.559885 4.485057 5.160146 7.391435 7.028626 45 H 6.377903 6.889503 8.646778 6.962874 4.872414 46 H 4.620831 5.353339 6.341918 4.655291 3.749171 47 H 8.326749 8.763914 10.487116 8.708610 6.886769 48 H 7.089886 7.634118 8.702976 7.018359 6.161616 16 17 18 19 20 16 C 0.000000 17 C 2.368583 0.000000 18 C 6.687435 6.884827 0.000000 19 C 1.385121 2.784631 8.044181 0.000000 20 C 2.755796 1.393041 8.215656 2.425402 0.000000 21 C 3.906059 4.432473 6.843477 4.694657 5.147337 22 C 6.692040 7.346083 1.372848 8.039102 8.606604 23 C 2.362237 2.383258 8.695496 1.384641 1.383728 24 C 7.974285 7.883908 1.474101 9.324959 9.249479 25 C 5.035506 4.494513 7.289702 5.739629 5.256254 26 C 9.174195 9.233887 2.513646 10.539196 10.596604 27 C 8.207229 7.701258 2.493174 9.510375 9.070168 28 C 10.381810 10.245335 3.785714 11.740814 11.622035 29 C 9.535108 8.882783 3.773330 10.823453 10.243379 30 C 10.551797 10.095462 4.284774 11.878031 11.469278 31 C 11.902177 11.321869 5.712914 13.215646 12.687696 32 H 2.756980 3.865643 4.311308 3.984200 4.833627 33 H 4.157983 4.518093 3.669087 5.493612 5.777412 34 H 2.911596 4.132661 4.832640 4.188550 5.131066 35 H 4.563087 3.854649 4.157355 5.575197 4.995925 36 H 3.365453 3.040157 5.375849 4.143114 3.871345 37 H 4.550935 4.656610 4.292761 5.509726 5.597645 38 H 4.062555 2.942620 4.995166 5.124462 4.266737 39 H 3.350834 1.081216 6.697619 3.865809 2.141178 40 H 2.152855 3.866309 8.685508 1.081739 3.410120 41 H 3.837993 2.163876 8.985019 3.400426 1.082249 42 H 3.844725 4.915456 7.108072 4.563902 5.512753 43 H 7.604954 8.382012 2.217496 8.939822 9.628105 44 H 5.924343 5.059341 7.995726 6.530734 5.734541 45 H 9.278788 9.605796 2.744759 10.645236 10.942367 46 H 7.470311 6.764150 2.688114 8.728279 8.120076 47 H 11.299705 11.264689 4.656338 12.667167 12.640133 48 H 9.887823 8.981268 4.638501 11.123826 10.310354 21 22 23 24 25 21 C 0.000000 22 C 6.889078 0.000000 23 C 5.236666 8.879631 0.000000 24 C 7.836780 2.540446 9.866851 0.000000 25 C 2.101779 7.698983 5.808923 7.984236 0.000000 26 C 8.844705 3.024417 11.158530 1.405696 9.067566 27 C 8.049696 3.785286 9.862356 1.404698 7.844636 28 C 9.890755 4.409151 12.279139 2.429896 9.901729 29 C 9.184496 4.965931 11.109635 2.430242 8.790902 30 C 10.051925 5.224406 12.264672 2.810766 9.781558 31 C 11.279442 6.628342 13.544356 4.238914 10.860742 32 H 5.017500 4.211064 4.849964 5.697286 6.111613 33 H 3.177333 3.865962 6.153803 4.705031 3.872483 34 H 2.648291 4.653423 5.121642 6.101252 4.151880 35 H 6.482931 4.918680 5.724078 4.970123 6.615652 36 H 6.261818 5.792395 4.327043 6.439385 6.713167 37 H 7.078745 4.621787 5.946028 5.357835 7.675530 38 H 3.727383 5.726369 5.168555 5.698387 3.200617 39 H 4.793799 7.348864 3.363861 7.530364 4.418609 40 H 5.203813 8.529738 2.161020 10.028833 6.482675 41 H 5.926446 9.478853 2.144714 9.924885 5.724337 42 H 1.078936 6.946851 5.334327 8.214480 3.158375 43 H 7.617081 1.078083 9.844651 2.947873 8.499080 44 H 3.144711 8.518107 6.416380 8.550129 1.079281 45 H 8.964763 2.724511 11.382326 2.165555 9.414885 46 H 7.491193 4.060464 8.980136 2.149575 7.178715 47 H 10.717575 5.062469 13.257341 3.409760 10.790217 48 H 9.537028 5.906484 11.280010 3.410270 8.920875 26 27 28 29 30 26 C 0.000000 27 C 2.414620 0.000000 28 C 1.385582 2.789694 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404439 1.402690 0.000000 31 C 3.720760 3.721630 2.454761 2.454130 1.428149 32 H 6.814945 6.165291 8.087667 7.546993 8.415515 33 H 5.762388 5.054244 6.876453 6.293315 7.113119 34 H 7.108521 6.593102 8.336613 7.900999 8.694958 35 H 6.318711 4.758942 7.265138 5.952288 7.114634 36 H 7.737692 6.421835 8.806812 7.671562 8.784991 37 H 6.532255 5.544639 7.631858 6.802473 7.756564 38 H 7.009271 5.391129 7.877792 6.473724 7.650436 39 H 8.912172 7.169079 9.817612 8.260313 9.533736 40 H 11.182677 10.322523 12.432035 11.661890 12.659467 41 H 11.299437 9.615747 12.254285 10.714530 11.994649 42 H 9.151754 8.587023 10.276176 9.775549 10.567885 43 H 2.913327 4.326996 4.249571 5.325201 5.300261 44 H 9.630859 8.263762 10.354068 9.090697 10.111223 45 H 1.082575 3.403464 2.127090 3.872072 3.387866 46 H 3.393811 1.081412 3.871094 2.141988 3.395650 47 H 2.144375 3.872411 1.082718 3.408535 2.159463 48 H 3.872487 2.146266 3.408736 1.082864 2.157668 31 32 33 34 35 31 C 0.000000 32 H 9.816846 0.000000 33 H 8.432607 3.254093 0.000000 34 H 10.057530 2.633992 1.772215 0.000000 35 H 8.357618 3.059289 4.297043 4.779507 0.000000 36 H 10.069028 2.486559 4.740750 4.553671 1.773356 37 H 9.067052 2.469605 4.858872 4.900603 1.770932 38 H 8.821983 4.055312 2.622982 3.477845 3.515599 39 H 10.692330 4.329566 4.565520 4.595361 3.563291 40 H 14.023115 4.508560 6.167419 4.669499 6.442103 41 H 13.152589 5.808857 6.629282 6.127410 5.551079 42 H 11.840129 4.986404 3.554868 2.549189 6.916071 43 H 6.633283 5.139159 4.708098 5.433849 5.971512 44 H 11.094694 7.044618 4.770358 5.203235 7.219698 45 H 4.579939 6.842160 5.927166 7.097972 6.787860 46 H 4.593435 5.613807 4.610627 6.123673 3.889306 47 H 2.678529 8.958312 7.741696 9.155145 8.286943 48 H 2.677726 8.078306 6.804687 8.441701 6.156416 36 37 38 39 40 36 H 0.000000 37 H 1.768195 0.000000 38 H 4.038621 4.840988 0.000000 39 H 3.209082 4.736739 2.456463 0.000000 40 H 4.938075 6.150331 6.100866 4.947485 0.000000 41 H 4.539988 6.301414 4.808869 2.486266 4.298411 42 H 6.523760 7.257095 4.554030 5.451500 4.861716 43 H 6.819727 5.575813 6.722777 8.407822 9.361219 44 H 7.410380 8.429399 3.728257 4.822486 7.308885 45 H 8.045730 6.758773 7.508251 9.395951 11.199624 46 H 5.595089 4.922053 4.520412 6.173483 9.593951 47 H 9.790569 8.550794 8.892153 10.865061 13.319253 48 H 7.917141 7.203543 6.582043 8.253084 12.020272 41 42 43 44 45 41 H 0.000000 42 H 6.380937 0.000000 43 H 10.520156 7.599934 0.000000 44 H 6.023082 4.172224 9.319750 0.000000 45 H 11.716698 9.148881 2.246012 10.058925 0.000000 46 H 8.616152 8.093009 4.808048 7.573648 4.298887 47 H 13.295450 11.053931 4.691054 11.248387 2.446169 48 H 10.678894 10.216056 6.346029 9.106858 4.954916 46 47 48 46 H 0.000000 47 H 4.953811 0.000000 48 H 2.469838 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683813 0.0616031 0.0586954 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 3071.5941293401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000435 0.000156 -0.000202 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3226 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 358. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463286 A.U. after 12 cycles NFock= 12 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 0.000022021 0.000025363 0.000010354 2 9 0.000002506 -0.000004912 -0.000002591 3 9 -0.000002805 0.000020426 0.000005278 4 8 0.000194109 0.000024387 0.000125165 5 7 0.000675534 0.000462681 0.000448460 6 7 -0.000002607 -0.000008299 -0.000010193 7 7 0.000059897 0.000041872 0.000041345 8 7 -0.000034129 -0.000023727 -0.000019962 9 7 -0.016960839 -0.005318007 0.007506250 10 6 -0.000224688 -0.000069280 0.000088571 11 6 -0.000018364 0.000065062 -0.000058732 12 6 -0.000290858 -0.000211931 -0.000180283 13 6 0.000007199 -0.000013589 -0.000008711 14 6 0.000018565 -0.000002720 0.000001468 15 6 0.000025122 -0.000042515 -0.000017994 16 6 0.000001750 -0.000013853 -0.000000376 17 6 -0.000006660 0.000040448 0.000012767 18 6 0.000011013 0.000038260 -0.000024328 19 6 -0.000007475 0.000034492 0.000008516 20 6 0.000013464 -0.000054218 -0.000014344 21 6 -0.000469142 -0.000323037 -0.000304538 22 6 -0.000024646 0.000062393 0.000036250 23 6 -0.000001523 0.000000249 -0.000000449 24 6 -0.000048259 -0.000115617 0.000005739 25 6 -0.000041576 -0.000027279 -0.000021782 26 6 0.000106639 0.000037383 0.000000184 27 6 0.000058272 0.000105891 -0.000056161 28 6 -0.000025371 -0.000095744 0.000249765 29 6 -0.000230468 -0.000011035 -0.000146677 30 6 0.000508956 0.000163478 -0.000219639 31 6 0.016541564 0.005191299 -0.007321299 32 1 0.000037102 -0.000054342 -0.000002512 33 1 0.000027580 -0.000019460 -0.000168040 34 1 0.000120688 0.000082842 0.000092308 35 1 0.000019589 -0.000010732 0.000007808 36 1 0.000004720 0.000032795 -0.000025578 37 1 -0.000032970 -0.000011218 0.000006205 38 1 -0.000142594 -0.000031606 -0.000098219 39 1 -0.000007801 0.000022256 0.000002792 40 1 0.000004671 -0.000019717 -0.000004966 41 1 -0.000001727 0.000008705 0.000002162 42 1 0.000090728 0.000057833 0.000064371 43 1 0.000010760 -0.000050187 -0.000009767 44 1 0.000006725 0.000004938 0.000008278 45 1 0.000006856 0.000026020 -0.000000211 46 1 0.000013135 -0.000024809 -0.000013836 47 1 -0.000011656 0.000008983 -0.000003287 48 1 -0.000003009 -0.000000226 0.000010439 ------------------------------------------------------------------- Cartesian Forces: Max 0.016960839 RMS 0.002249575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295425 RMS 0.001197772 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00315512 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33057 0.00002 0.00000 0.00004 0.00004 3.33061 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R4 2.56431 -0.00000 0.00000 -0.00001 -0.00001 2.56430 R5 2.68116 0.00000 0.00000 0.00000 0.00000 2.68116 R6 1.84203 0.00000 0.00000 0.00000 0.00000 1.84203 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.75963 -0.00001 0.00000 -0.00001 -0.00001 2.75961 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50152 0.00000 0.00000 0.00000 0.00000 2.50153 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56645 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97155 -0.00000 0.00000 -0.00001 -0.00001 2.97154 R17 2.93567 0.00000 0.00000 0.00001 0.00001 2.93568 R18 2.91822 -0.00001 0.00000 -0.00001 -0.00001 2.91820 R19 2.90864 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 -0.00000 0.00000 -0.00001 -0.00001 2.85802 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R23 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03954 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88743 0.00000 0.00000 0.00001 0.00001 1.88743 A3 2.10670 0.00000 0.00000 0.00001 0.00001 2.10671 A4 1.90552 0.00000 0.00000 0.00000 0.00000 1.90553 A5 2.27023 0.00000 0.00000 0.00000 0.00000 2.27023 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79837 -0.00000 0.00000 -0.00001 -0.00001 1.79837 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87199 -0.00001 0.00000 -0.00003 -0.00003 1.87196 A10 1.90424 -0.00002 0.00000 -0.00004 -0.00004 1.90420 A11 1.92494 0.00001 0.00000 0.00002 0.00002 1.92496 A12 1.92107 0.00001 0.00000 0.00003 0.00003 1.92109 A13 1.90769 0.00001 0.00000 0.00001 0.00001 1.90770 A14 1.93296 0.00000 0.00000 0.00001 0.00001 1.93297 A15 1.94986 0.00001 0.00000 0.00002 0.00002 1.94988 A16 1.98306 0.00000 0.00000 0.00000 0.00000 1.98307 A17 1.85286 0.00000 0.00000 0.00001 0.00001 1.85287 A18 1.92218 0.00000 0.00000 0.00001 0.00001 1.92219 A19 1.88772 -0.00001 0.00000 -0.00002 -0.00002 1.88770 A20 1.86233 -0.00001 0.00000 -0.00002 -0.00002 1.86231 A21 1.96169 -0.00001 0.00000 -0.00001 -0.00001 1.96168 A22 1.88735 0.00000 0.00000 0.00001 0.00001 1.88736 A23 1.87048 -0.00000 0.00000 -0.00001 -0.00001 1.87047 A24 1.89923 -0.00001 0.00000 -0.00002 -0.00002 1.89921 A25 1.94245 0.00001 0.00000 0.00003 0.00003 1.94248 A26 1.90106 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15181 -0.00001 0.00000 -0.00001 -0.00001 2.15180 A28 2.10883 0.00000 0.00000 0.00001 0.00001 2.10884 A29 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A30 1.93413 0.00000 0.00000 0.00001 0.00001 1.93414 A31 1.93260 -0.00000 0.00000 -0.00001 -0.00001 1.93259 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89943 -0.00000 0.00000 -0.00001 -0.00001 1.89942 A34 1.89491 0.00000 0.00000 0.00001 0.00001 1.89492 A35 1.88788 0.00000 0.00000 0.00001 0.00001 1.88789 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97698 A37 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A38 2.20511 -0.00001 0.00000 -0.00002 -0.00002 2.20509 A39 2.08536 -0.00000 0.00000 -0.00001 -0.00001 2.08535 A40 2.03235 0.00000 0.00000 0.00001 0.00001 2.03236 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13618 -0.00000 0.00000 -0.00000 -0.00000 2.13618 A43 2.06446 0.00000 0.00000 0.00001 0.00001 2.06447 A44 2.08250 -0.00000 0.00000 -0.00001 -0.00001 2.08250 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20437 -0.00001 0.00000 -0.00002 -0.00002 2.20435 A48 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 A61 2.08214 -0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09414 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99614 0.00000 0.00000 0.00000 0.00000 1.99614 A67 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10197 0.00001 0.00000 0.00002 0.00002 2.10199 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09724 A80 2.09306 0.00003 0.00000 0.00007 0.00007 2.09313 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09667 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09791 A84 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 A85 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D1 0.00932 0.00000 0.00000 0.00001 0.00001 0.00933 D2 3.11177 0.00002 0.00000 0.00006 0.00006 3.11183 D3 -0.00490 -0.00001 0.00000 -0.00002 -0.00002 -0.00492 D4 3.13638 0.00003 0.00000 0.00007 0.00007 3.13645 D5 -2.77725 -0.00010 0.00000 -0.00026 -0.00026 -2.77751 D6 -0.69680 -0.00010 0.00000 -0.00027 -0.00027 -0.69707 D7 1.43003 -0.00010 0.00000 -0.00027 -0.00027 1.42976 D8 -3.11262 -0.00014 0.00000 -0.00036 -0.00036 -3.11297 D9 -0.00805 0.00002 0.00000 0.00006 0.00006 -0.00799 D10 -0.98444 -0.00005 0.00000 -0.00014 -0.00014 -0.98458 D11 1.11238 -0.00006 0.00000 -0.00016 -0.00016 1.11222 D12 -3.12383 -0.00006 0.00000 -0.00016 -0.00016 -3.12399 D13 2.20286 -0.00025 0.00000 -0.00065 -0.00065 2.20220 D14 -1.98350 -0.00026 0.00000 -0.00068 -0.00068 -1.98418 D15 0.06347 -0.00026 0.00000 -0.00068 -0.00068 0.06279 D16 0.00543 -0.00003 0.00000 -0.00007 -0.00007 0.00535 D17 -3.13836 0.00001 0.00000 0.00002 0.00002 -3.13834 D18 3.10541 0.00015 0.00000 0.00040 0.00040 3.10581 D19 -0.03838 0.00019 0.00000 0.00049 0.00049 -0.03789 D20 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01101 D21 -3.11066 -0.00002 0.00000 -0.00005 -0.00005 -3.11071 D22 0.00725 -0.00001 0.00000 -0.00002 -0.00002 0.00723 D23 -3.13555 -0.00001 0.00000 -0.00003 -0.00003 -3.13559 D24 0.00831 -0.00001 0.00000 -0.00003 -0.00003 0.00828 D25 -3.13530 -0.00002 0.00000 -0.00004 -0.00004 -3.13535 D26 -0.00032 0.00002 0.00000 0.00005 0.00005 -0.00027 D27 -3.13962 -0.00002 0.00000 -0.00005 -0.00005 -3.13966 D28 -0.00522 -0.00000 0.00000 -0.00001 -0.00001 -0.00523 D29 3.13843 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.92301 -0.00000 0.00000 -0.00001 -0.00001 -0.92302 D31 1.26477 0.00001 0.00000 0.00002 0.00002 1.26479 D32 -2.97709 -0.00000 0.00000 -0.00000 -0.00000 -2.97709 D33 -2.99262 0.00002 0.00000 0.00004 0.00004 -2.99257 D34 -0.80483 0.00003 0.00000 0.00007 0.00007 -0.80476 D35 1.23649 0.00002 0.00000 0.00005 0.00005 1.23654 D36 1.16397 0.00000 0.00000 0.00001 0.00001 1.16398 D37 -2.93143 0.00001 0.00000 0.00003 0.00003 -2.93140 D38 -0.89011 0.00001 0.00000 0.00002 0.00002 -0.89010 D39 1.13848 0.00001 0.00000 0.00003 0.00003 1.13851 D40 -0.95145 0.00001 0.00000 0.00003 0.00003 -0.95142 D41 -3.04646 0.00001 0.00000 0.00003 0.00003 -3.04643 D42 -3.09501 -0.00001 0.00000 -0.00002 -0.00002 -3.09503 D43 1.09824 -0.00000 0.00000 -0.00001 -0.00001 1.09823 D44 -0.99677 -0.00001 0.00000 -0.00002 -0.00002 -0.99679 D45 -0.98349 0.00001 0.00000 0.00002 0.00002 -0.98347 D46 -3.07343 0.00001 0.00000 0.00003 0.00003 -3.07340 D47 1.11475 0.00001 0.00000 0.00002 0.00002 1.11477 D48 -3.10119 -0.00001 0.00000 -0.00003 -0.00003 -3.10122 D49 0.05122 -0.00003 0.00000 -0.00007 -0.00007 0.05115 D50 1.12798 -0.00000 0.00000 -0.00001 -0.00001 1.12797 D51 -2.00279 -0.00002 0.00000 -0.00005 -0.00005 -2.00285 D52 -0.99144 -0.00002 0.00000 -0.00006 -0.00006 -0.99149 D53 2.16097 -0.00004 0.00000 -0.00010 -0.00010 2.16087 D54 1.11914 0.00002 0.00000 0.00005 0.00005 1.11919 D55 -0.99043 0.00003 0.00000 0.00007 0.00007 -0.99037 D56 -3.07240 0.00003 0.00000 0.00007 0.00007 -3.07234 D57 -1.10192 0.00001 0.00000 0.00003 0.00003 -1.10190 D58 3.07168 0.00002 0.00000 0.00004 0.00004 3.07173 D59 0.98971 0.00002 0.00000 0.00004 0.00004 0.98976 D60 -3.13101 0.00002 0.00000 0.00006 0.00006 -3.13095 D61 1.04260 0.00003 0.00000 0.00007 0.00007 1.04268 D62 -1.03937 0.00003 0.00000 0.00007 0.00007 -1.03929 D63 1.92952 -0.00004 0.00000 -0.00011 -0.00011 1.92942 D64 -1.25672 -0.00002 0.00000 -0.00005 -0.00005 -1.25677 D65 -2.15119 -0.00003 0.00000 -0.00007 -0.00007 -2.15126 D66 0.94576 -0.00001 0.00000 -0.00002 -0.00002 0.94574 D67 -0.10627 -0.00004 0.00000 -0.00010 -0.00010 -0.10637 D68 2.99068 -0.00002 0.00000 -0.00005 -0.00005 2.99063 D69 0.00631 -0.00001 0.00000 -0.00004 -0.00004 0.00627 D70 -3.13478 -0.00002 0.00000 -0.00005 -0.00005 -3.13484 D71 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D72 -0.00352 -0.00000 0.00000 -0.00001 -0.00001 -0.00353 D73 3.13512 0.00001 0.00000 0.00002 0.00002 3.13515 D74 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D75 0.00358 -0.00001 0.00000 -0.00002 -0.00002 0.00356 D76 -3.12904 -0.00001 0.00000 -0.00004 -0.00004 -3.12908 D77 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D78 0.00268 -0.00001 0.00000 -0.00002 -0.00002 0.00267 D79 0.00154 0.00001 0.00000 0.00002 0.00002 0.00155 D80 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D81 -0.00175 0.00002 0.00000 0.00004 0.00004 -0.00171 D82 -3.14021 -0.00001 0.00000 -0.00002 -0.00002 -3.14023 D83 3.13078 0.00002 0.00000 0.00006 0.00006 3.13084 D84 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D85 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 D86 -3.14126 -0.00003 0.00000 -0.00008 -0.00008 -3.14134 D87 -3.14031 0.00002 0.00000 0.00004 0.00004 -3.14026 D88 0.00164 -0.00002 0.00000 -0.00006 -0.00006 0.00158 D89 -3.10222 -0.00003 0.00000 -0.00008 -0.00008 -3.10230 D90 0.03883 -0.00001 0.00000 -0.00003 -0.00003 0.03881 D91 0.03800 -0.00004 0.00000 -0.00010 -0.00010 0.03791 D92 -3.10413 -0.00002 0.00000 -0.00004 -0.00004 -3.10417 D93 3.14139 0.00001 0.00000 0.00003 0.00003 3.14142 D94 0.00056 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00087 0.00002 0.00000 0.00004 0.00004 -0.00082 D96 3.14148 0.00001 0.00000 0.00003 0.00003 3.14151 D97 -3.14127 -0.00002 0.00000 -0.00006 -0.00006 -3.14133 D98 -0.00044 -0.00001 0.00000 -0.00004 -0.00004 -0.00048 D99 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D100 3.13806 0.00001 0.00000 0.00002 0.00002 3.13808 D101 -3.14074 0.00001 0.00000 0.00002 0.00002 -3.14072 D102 0.00397 -0.00000 0.00000 -0.00001 -0.00001 0.00397 D103 0.00138 -0.00001 0.00000 -0.00003 -0.00003 0.00134 D104 -3.13709 -0.00002 0.00000 -0.00006 -0.00006 -3.13715 D105 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D106 0.00040 -0.00003 0.00000 -0.00007 -0.00007 0.00033 D107 -0.00100 0.00001 0.00000 0.00004 0.00004 -0.00096 D108 3.14147 -0.00001 0.00000 -0.00001 -0.00001 3.14146 D109 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D110 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14075 D111 3.13766 0.00001 0.00000 0.00004 0.00004 3.13769 D112 -0.00221 0.00001 0.00000 0.00001 0.00001 -0.00220 D113 0.00012 -0.00001 0.00000 -0.00002 -0.00002 0.00009 D114 -3.14089 -0.00001 0.00000 -0.00002 -0.00002 -3.14091 D115 3.14083 0.00001 0.00000 0.00003 0.00003 3.14086 D116 -0.00018 0.00001 0.00000 0.00003 0.00003 -0.00015 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13983 0.00001 0.00000 0.00003 0.00003 3.13986 D120 -0.00207 0.00001 0.00000 0.00002 0.00002 -0.00205 D121 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D122 -3.14086 0.00000 0.00000 0.00001 0.00001 -3.14086 D123 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D124 0.00015 0.00000 0.00000 0.00001 0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044573 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.073480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749332 -1.720754 2.547627 2 9 0 -3.586781 -1.147330 1.744541 3 9 0 -7.060598 -1.210418 -1.408750 4 8 0 -0.922600 0.299636 -1.307871 5 7 0 -2.146059 2.078260 0.709517 6 7 0 1.558087 -1.009807 0.215900 7 7 0 -1.846621 2.795488 -0.407819 8 7 0 -3.403211 3.872040 0.816311 9 7 0 8.695007 0.912828 -1.609454 10 6 0 -1.591585 -0.203620 -0.162355 11 6 0 -0.891043 -1.555470 0.230593 12 6 0 -1.457881 0.822577 0.996258 13 6 0 -3.077339 -0.473643 -0.485346 14 6 0 -0.814797 -2.525241 -0.962226 15 6 0 0.480516 -1.372193 0.840997 16 6 0 -3.996483 -0.929110 0.461026 17 6 0 -3.576736 -0.280160 -1.777918 18 6 0 2.665272 -0.969278 1.043962 19 6 0 -5.330219 -1.183835 0.187495 20 6 0 -4.908769 -0.520730 -2.107120 21 6 0 -3.072540 2.741101 1.425056 22 6 0 2.412383 -1.324451 2.345749 23 6 0 -5.758783 -0.968986 -1.111507 24 6 0 3.969403 -0.567582 0.486625 25 6 0 -2.630031 3.857084 -0.300121 26 6 0 5.133810 -0.555005 1.274188 27 6 0 4.069075 -0.185901 -0.861643 28 6 0 6.353908 -0.174502 0.739377 29 6 0 5.285198 0.196541 -1.408296 30 6 0 6.439042 0.205392 -0.610283 31 6 0 7.693628 0.598727 -1.166201 32 1 0 -1.518124 -2.010348 0.999128 33 1 0 -0.401216 1.042329 1.151226 34 1 0 -1.875998 0.431163 1.920795 35 1 0 -0.187735 -2.116853 -1.753676 36 1 0 -1.809827 -2.719708 -1.366185 37 1 0 -0.388002 -3.475891 -0.636034 38 1 0 -1.100936 1.256072 -1.367758 39 1 0 -2.895122 0.060880 -2.544809 40 1 0 -6.001322 -1.534365 0.960095 41 1 0 -5.277538 -0.366742 -3.112883 42 1 0 -3.469302 2.372360 2.358176 43 1 0 3.090890 -1.375672 3.181975 44 1 0 -2.638900 4.636955 -1.046157 45 1 0 5.094466 -0.847012 2.315885 46 1 0 3.179991 -0.191812 -1.477222 47 1 0 7.241697 -0.170946 1.359106 48 1 0 5.345993 0.488751 -2.449199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446981 0.000000 3 F 8.769742 4.691975 0.000000 4 O 4.662853 4.302184 6.321824 0.000000 5 N 5.118050 3.681221 6.281334 2.954692 0.000000 6 N 2.568361 5.368921 8.772768 3.192230 4.847732 7 N 5.989163 4.817326 6.650918 2.809482 1.361072 8 N 7.177772 5.107777 6.645206 4.840212 2.193054 9 N 9.346166 12.897125 15.899294 9.641852 11.147401 10 C 3.889164 2.916787 5.698881 1.418807 2.504910 11 C 2.843729 3.118592 6.392958 2.410246 3.874071 12 C 3.707703 2.995443 6.427097 2.422603 1.460325 13 C 5.039605 2.384487 4.154740 2.432572 2.967691 14 C 3.925910 4.112069 6.398295 2.847985 5.075352 15 C 1.762482 4.172512 7.871209 3.062904 4.338411 16 C 5.244365 1.364875 3.600555 3.753342 3.539787 17 C 6.284944 3.627644 3.624771 2.757089 3.714339 18 C 2.548834 6.293702 10.033270 4.473711 5.705107 19 C 6.543657 2.337798 2.354340 4.885070 4.588316 20 C 7.424340 4.120142 2.365113 4.147450 4.724485 21 C 5.981222 3.935278 6.288845 4.248751 1.345260 22 C 1.721497 6.031815 10.190518 5.206603 5.919044 23 C 7.503998 3.592549 1.356969 5.003661 5.064940 24 C 3.993293 7.682081 11.210112 5.282422 6.667010 25 C 7.116322 5.490007 6.821918 4.072630 2.101859 26 C 4.712140 8.753330 12.503252 6.639093 7.762050 27 C 4.999959 8.144242 11.190111 5.035046 6.798739 28 C 6.088672 10.038627 13.624850 7.573876 8.793478 29 C 6.316599 9.510961 12.425708 6.209466 7.952959 30 C 6.786400 10.387115 13.597145 7.395220 8.885575 31 C 8.209492 11.780015 14.866708 8.622582 10.125550 32 H 2.760991 2.362156 6.095637 3.318572 4.146672 33 H 3.302775 3.910812 7.481692 2.621182 2.076713 34 H 3.451959 2.334413 6.376578 3.369058 2.062294 35 H 4.419977 4.973027 6.940954 2.564797 5.244170 36 H 4.781749 3.912358 5.463549 3.147539 5.238519 37 H 3.809164 4.617523 7.088935 3.871920 5.979119 38 H 5.255019 4.652114 6.450025 0.974762 2.466443 39 H 6.510697 4.509622 4.500891 2.340483 3.901481 40 H 6.937314 2.568104 2.615040 5.856674 5.289319 41 H 8.378418 5.202167 2.606753 4.761051 5.513160 42 H 5.881016 3.574712 6.318500 4.921563 2.134373 43 H 2.450382 6.834445 11.142476 6.250878 6.743020 44 H 8.050830 6.491874 7.339936 4.671886 3.142006 45 H 4.438166 8.705209 12.718119 7.116986 7.972630 46 H 4.944206 7.555261 10.291351 4.135390 6.188849 47 H 6.779770 10.879237 14.604697 8.601742 9.675269 48 H 7.139991 10.002933 12.565557 6.374454 8.284616 6 7 8 9 10 6 N 0.000000 7 N 5.144058 0.000000 8 N 6.986229 2.253980 0.000000 9 N 7.613413 10.775632 12.688898 0.000000 10 C 3.273141 3.019925 4.566265 10.447704 0.000000 11 C 2.509224 4.500171 6.009320 10.068298 1.572472 12 C 3.614229 2.452536 3.621591 10.482318 1.553493 13 C 4.718728 3.493980 4.548128 11.906890 1.544247 14 C 3.052065 5.448136 7.126590 10.132896 2.575484 15 C 1.297393 4.934033 6.525790 8.871521 2.581837 16 C 5.560562 4.387418 4.850695 12.990517 2.588141 17 C 5.556447 3.785509 4.899071 12.330744 2.560610 18 C 1.383181 6.052959 7.766381 6.851323 4.490242 19 C 6.890563 5.322111 5.447076 14.294474 3.880799 20 C 6.888820 4.823036 5.487220 13.688151 3.858287 21 C 6.080631 2.205735 1.326249 12.289263 3.658481 22 C 2.316264 6.534153 7.947568 7.753734 4.855781 23 C 7.436415 5.474619 5.718456 14.584280 4.341914 24 C 2.466435 6.777640 8.612454 5.377406 5.610546 25 C 6.441524 1.323750 1.358105 11.774526 4.193646 26 C 3.756676 7.923470 9.627518 4.811657 6.886078 27 C 2.853942 6.640038 8.667034 4.813072 5.703718 28 C 4.896086 8.796907 10.563228 3.489991 7.996551 29 C 4.240830 7.656260 9.692606 3.490033 7.000189 30 C 5.097353 8.683421 10.599501 2.566746 8.053502 31 C 6.491721 9.819229 11.738175 1.139251 9.373721 32 H 3.328303 5.018314 6.179763 10.938816 2.149118 33 H 2.987468 2.755610 4.139010 9.506808 2.166763 34 H 4.095851 3.318635 3.923252 11.155303 2.196214 35 H 2.855289 5.356709 7.267115 9.386313 2.857194 36 H 4.095070 5.597965 7.124135 11.117824 2.797773 37 H 3.254938 6.442814 8.074211 10.134567 3.518628 38 H 3.835699 1.961462 4.112653 9.804934 1.955616 39 H 5.347799 3.625488 5.106880 11.658978 2.728599 40 H 7.614042 6.154701 6.000005 15.118644 4.740944 41 H 7.630209 5.393353 6.076095 14.111329 4.724243 42 H 6.426744 3.234634 2.151920 12.877994 4.063812 43 H 3.358711 7.393525 8.678030 7.720178 5.872293 44 H 7.147965 2.103849 2.153614 11.943361 5.030819 45 H 4.116116 8.298497 9.835074 5.609742 7.159533 46 H 2.483214 5.944276 8.069308 5.626110 4.949439 47 H 5.857817 9.722102 11.399755 3.478365 8.963413 48 H 4.867922 7.824447 9.932712 3.478635 7.337508 11 12 13 14 15 11 C 0.000000 12 C 2.561768 0.000000 13 C 2.542205 2.549114 0.000000 14 C 1.539183 3.931552 3.091207 0.000000 15 C 1.512401 2.932321 3.901911 2.501792 0.000000 16 C 3.176348 3.130397 1.395671 3.833589 4.514889 17 C 3.587963 3.660824 1.399134 3.651582 4.951014 18 C 3.694939 4.495933 5.963390 4.307748 2.230851 19 C 4.454913 4.435627 2.456126 4.848738 5.850401 20 C 4.762112 4.831569 2.446733 4.699942 6.201675 21 C 4.964494 2.543959 3.739551 6.207324 5.466674 22 C 3.929362 4.627072 6.235064 4.774860 2.449218 23 C 5.083315 5.113720 2.797782 5.185288 6.550092 24 C 4.966429 5.625626 7.114079 5.368442 3.597959 25 C 5.709771 3.501824 4.357705 6.668398 6.190557 26 C 6.195876 6.739834 8.397949 6.653518 4.744323 27 C 5.260369 5.917437 7.162097 5.416165 4.145362 28 C 7.392919 7.879352 9.515138 7.733806 5.995125 29 C 6.625817 7.186300 8.439965 6.694551 5.532197 30 C 7.585371 8.082281 9.541394 7.758762 6.332378 31 C 8.960367 9.406192 10.845610 9.066095 7.742244 32 H 1.091234 2.833567 2.645048 2.146321 2.103999 33 H 2.799296 1.090342 3.483988 4.167167 2.589133 34 H 2.788123 1.087564 2.837501 4.263599 3.157723 35 H 2.178788 4.220859 3.557894 1.089211 2.780900 36 H 2.179291 4.272327 2.725302 1.091368 3.454434 37 H 2.166128 4.720789 4.033452 1.091921 2.713206 38 H 3.240918 2.429794 2.770692 3.813746 3.779863 39 H 3.785734 3.896794 2.135488 3.677002 4.991224 40 H 5.162128 5.118529 3.429884 5.619358 6.484960 41 H 5.642096 5.734919 3.428739 5.403749 7.056861 42 H 5.157701 2.881400 4.042151 6.485211 5.650184 43 H 4.959715 5.504632 7.232562 5.809501 3.506315 44 H 6.559819 4.485058 5.159937 7.391309 7.028653 45 H 6.377827 6.889281 8.646658 6.962891 4.872335 46 H 4.620553 5.353218 6.341721 4.654937 3.748947 47 H 8.326578 8.763640 10.486950 8.708523 6.886581 48 H 7.089482 7.633827 8.702611 7.017875 6.161280 16 17 18 19 20 16 C 0.000000 17 C 2.368586 0.000000 18 C 6.687333 6.884806 0.000000 19 C 1.385119 2.784633 8.044094 0.000000 20 C 2.755796 1.393040 8.215632 2.425404 0.000000 21 C 3.905570 4.431848 6.843584 4.694017 5.146605 22 C 6.691939 7.346068 1.372862 8.039013 8.606583 23 C 2.362235 2.383258 8.695445 1.384641 1.383728 24 C 7.974127 7.883842 1.474022 9.324817 9.249413 25 C 5.035295 4.494099 7.289757 5.739307 5.255773 26 C 9.174064 9.233878 2.513624 10.539082 10.596594 27 C 8.207012 7.701095 2.493125 9.510168 9.070006 28 C 10.381595 10.245273 3.785561 11.740620 11.621975 29 C 9.534729 8.882439 3.773156 10.823080 10.243036 30 C 10.551539 10.095292 4.284589 11.877790 11.469114 31 C 11.901296 11.321119 5.712076 13.214787 12.686958 32 H 2.756972 3.865672 4.311223 3.984212 4.833654 33 H 4.157992 4.518051 3.668981 5.493601 5.777370 34 H 2.911654 4.132671 4.832515 4.188579 5.131072 35 H 4.563135 3.854783 4.157326 5.575285 4.996067 36 H 3.365473 3.040211 5.375809 4.143186 3.871425 37 H 4.550909 4.656675 4.292782 5.509740 5.597714 38 H 4.062471 2.942418 4.995288 5.124333 4.266529 39 H 3.350840 1.081216 6.697648 3.865812 2.141172 40 H 2.152853 3.866311 8.685402 1.081739 3.410121 41 H 3.837992 2.163875 8.985023 3.400428 1.082249 42 H 3.844061 4.914741 7.108214 4.563046 5.511887 43 H 7.604856 8.382000 2.217523 8.939731 9.628083 44 H 5.924164 5.058955 7.995792 6.530443 5.734079 45 H 9.278610 9.605742 2.744762 10.645072 10.942309 46 H 7.470087 6.763991 2.688076 8.728062 8.119913 47 H 11.299471 11.264605 4.656212 12.666952 12.640051 48 H 9.887447 8.980920 4.638349 11.123453 10.310006 21 22 23 24 25 21 C 0.000000 22 C 6.889178 0.000000 23 C 5.235915 8.879580 0.000000 24 C 7.836899 2.540374 9.866750 0.000000 25 C 2.101777 7.699017 5.808476 7.984307 0.000000 26 C 8.844844 3.024311 11.158473 1.405794 9.067646 27 C 8.049783 3.785273 9.862173 1.404793 7.844683 28 C 9.890845 4.408903 12.279017 2.429868 9.901788 29 C 9.184468 4.965816 11.109278 2.430211 8.790817 30 C 10.051995 5.224224 12.264474 2.810660 9.781571 31 C 11.278952 6.627514 13.543562 4.238156 10.860245 32 H 5.017359 4.211025 4.849990 5.697121 6.111558 33 H 3.177543 3.865860 6.153769 4.704871 3.872579 34 H 2.648261 4.653276 5.121650 6.101069 4.151863 35 H 6.482758 4.918719 5.724208 4.970009 6.615554 36 H 6.261462 5.792431 4.327141 6.439258 6.712929 37 H 7.078547 4.621892 5.946086 5.357761 7.675419 38 H 3.727243 5.726486 5.168374 5.698490 3.200507 39 H 4.793213 7.348899 3.363858 7.530356 4.418151 40 H 5.203226 8.529627 2.161020 10.028668 6.482396 41 H 5.925672 9.478858 2.144715 9.924853 5.723777 42 H 1.078936 6.946998 5.333387 8.214639 3.158374 43 H 7.617247 1.078086 9.844597 2.947831 8.499157 44 H 3.144709 8.518148 6.415958 8.550221 1.079281 45 H 8.964827 2.724410 11.382219 2.165650 9.414874 46 H 7.491284 4.060443 8.979946 2.149667 7.178821 47 H 10.717641 5.062243 13.257197 3.409758 10.790230 48 H 9.537014 5.906377 11.279649 3.410264 8.920828 26 27 28 29 30 26 C 0.000000 27 C 2.414886 0.000000 28 C 1.385440 2.789956 0.000000 29 C 2.789885 1.387099 2.427409 0.000000 30 C 2.415173 2.415167 1.404688 1.402947 0.000000 31 C 3.720116 3.720991 2.454376 2.453752 1.427496 32 H 6.814830 6.165053 8.087440 7.546604 8.415236 33 H 5.762214 5.054077 6.876191 6.292997 7.112841 34 H 7.108307 6.592922 8.336302 7.900672 8.694665 35 H 6.318716 4.758649 7.265063 5.951813 7.114376 36 H 7.737674 6.421544 8.806703 7.671092 8.784727 37 H 6.532299 5.544409 7.631793 6.802083 7.756354 38 H 7.009418 5.391146 7.877897 6.473558 7.650422 39 H 8.912228 7.168960 9.817629 8.260005 9.533618 40 H 11.182529 10.322305 12.431799 11.661510 12.659205 41 H 11.299469 9.615610 12.254281 10.714210 11.994523 42 H 9.151942 8.587145 10.276306 9.775570 10.568007 43 H 2.913189 4.327037 4.249280 5.325169 5.300104 44 H 9.630964 8.263831 10.354170 9.090640 10.111269 45 H 1.082566 3.403701 2.126932 3.872325 3.387904 46 H 3.394050 1.081408 3.871351 2.141837 3.395698 47 H 2.144271 3.872657 1.082703 3.409024 2.159717 48 H 3.872732 2.146161 3.409224 1.082849 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.815921 0.000000 33 H 8.431711 3.254144 0.000000 34 H 10.056607 2.634107 1.772214 0.000000 35 H 8.356757 3.059282 4.297029 4.779576 0.000000 36 H 10.068150 2.486561 4.740724 4.553745 1.773348 37 H 9.066219 2.469564 4.858887 4.900671 1.770936 38 H 8.821399 4.055330 2.623085 3.477898 3.515607 39 H 10.691653 4.329619 4.565466 4.595361 3.563475 40 H 14.022227 4.508563 6.167419 4.669533 6.442176 41 H 13.151914 5.808896 6.629225 6.127401 5.551254 42 H 11.839680 4.986205 3.555118 2.549150 6.915854 43 H 6.632502 5.139129 4.708022 5.433710 5.971548 44 H 11.094270 7.044570 4.770436 5.203221 7.219606 45 H 4.579380 6.842043 5.926935 7.097689 6.787891 46 H 4.592887 5.613525 4.610519 6.123531 3.888931 47 H 2.678397 8.958094 7.741406 9.154801 8.286883 48 H 2.677604 8.077906 6.804405 8.441405 6.155898 36 37 38 39 40 36 H 0.000000 37 H 1.768197 0.000000 38 H 4.038484 4.840989 0.000000 39 H 3.209157 4.736858 2.456224 0.000000 40 H 4.938142 6.150326 6.100755 4.947488 0.000000 41 H 4.540091 6.301520 4.808637 2.486257 4.298412 42 H 6.523333 7.256841 4.553882 5.450861 4.860890 43 H 6.819766 5.575913 6.722913 8.407858 9.361103 44 H 7.410146 8.429295 3.728154 4.822040 7.308632 45 H 8.045737 6.758867 7.508342 9.395963 11.199425 46 H 5.594717 4.921722 4.520474 6.173377 9.593719 47 H 9.790478 8.550763 8.892226 10.865053 13.318996 48 H 7.916621 7.203100 6.581884 8.252769 12.019893 41 42 43 44 45 41 H 0.000000 42 H 6.380038 0.000000 43 H 10.520160 7.600165 0.000000 44 H 6.022520 4.172223 9.319832 0.000000 45 H 11.716682 9.149004 2.245865 10.058934 0.000000 46 H 8.616019 8.093105 4.808074 7.573790 4.299088 47 H 13.295422 11.054051 4.690780 11.248439 2.446036 48 H 10.678566 10.216079 6.345997 9.106846 4.955154 46 47 48 46 H 0.000000 47 H 4.954053 0.000000 48 H 2.469711 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2685219 0.0616518 0.0587406 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 3072.5011403583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000412 -0.000158 0.000228 Rot= 1.000000 0.000006 0.000010 0.000012 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3509 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 591. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408473 A.U. after 12 cycles NFock= 12 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 -0.000066191 0.000013084 -0.000010206 2 9 0.000000311 -0.000004443 -0.000001811 3 9 -0.000006964 0.000018227 0.000003883 4 8 0.000184526 0.000030519 0.000114837 5 7 0.000663845 0.000459582 0.000443381 6 7 0.000013409 -0.000013120 0.000013950 7 7 0.000057461 0.000042392 0.000044170 8 7 -0.000035045 -0.000019044 -0.000021896 9 7 0.037813201 0.011861195 -0.016740142 10 6 -0.000217169 -0.000076793 0.000087876 11 6 -0.000014054 0.000059512 -0.000049297 12 6 -0.000286449 -0.000214677 -0.000176104 13 6 0.000007876 -0.000008232 -0.000009522 14 6 0.000010545 0.000004245 0.000000381 15 6 -0.000033613 -0.000064022 0.000038610 16 6 0.000004218 -0.000013649 -0.000001343 17 6 -0.000007279 0.000039559 0.000013958 18 6 -0.000040748 0.000003902 0.000074560 19 6 -0.000008259 0.000032290 0.000007756 20 6 0.000010989 -0.000051276 -0.000013396 21 6 -0.000459400 -0.000322208 -0.000302993 22 6 0.000008701 0.000082435 -0.000032557 23 6 0.000001704 0.000001366 -0.000000069 24 6 0.000166738 -0.000041301 -0.000094915 25 6 -0.000042463 -0.000025326 -0.000020982 26 6 -0.000246804 -0.000035772 0.000009477 27 6 -0.000173329 -0.000008230 0.000184005 28 6 0.000070128 0.000146622 -0.000577414 29 6 0.000517899 0.000008969 0.000320120 30 6 -0.001137540 -0.000347194 0.000492055 31 6 -0.036879762 -0.011564641 0.016326648 32 1 0.000034595 -0.000053121 -0.000003529 33 1 0.000026219 -0.000020791 -0.000167769 34 1 0.000121700 0.000080849 0.000090753 35 1 0.000020487 -0.000011548 0.000008090 36 1 0.000002701 0.000029466 -0.000029182 37 1 -0.000032141 -0.000010913 0.000007124 38 1 -0.000136829 -0.000034074 -0.000094755 39 1 -0.000006751 0.000020539 0.000002746 40 1 0.000004220 -0.000019071 -0.000004818 41 1 -0.000002040 0.000008066 0.000001813 42 1 0.000089647 0.000056839 0.000063272 43 1 0.000009209 -0.000046823 -0.000017112 44 1 0.000006379 0.000005074 0.000008209 45 1 -0.000028093 0.000013300 0.000017459 46 1 -0.000011642 -0.000032616 0.000004660 47 1 0.000020726 0.000010376 0.000013030 48 1 0.000005134 0.000010478 -0.000023016 ------------------------------------------------------------------- Cartesian Forces: Max 0.037813201 RMS 0.005010698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019965 RMS 0.002669473 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 ITU= 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)= 0.00315846 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 -0.00004 0.00000 -0.00004 -0.00004 3.33057 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R4 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R5 2.68116 0.00001 0.00000 0.00001 0.00001 2.68116 R6 1.84203 -0.00000 0.00000 -0.00000 -0.00000 1.84203 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57205 R8 2.75961 0.00000 0.00000 0.00000 0.00000 2.75962 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56645 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97154 -0.00000 0.00000 -0.00000 -0.00000 2.97154 R17 2.93568 0.00000 0.00000 0.00000 0.00000 2.93568 R18 2.91820 -0.00000 0.00000 -0.00000 -0.00000 2.91820 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85802 0.00001 0.00000 0.00001 0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R23 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 R27 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88743 0.00000 0.00000 0.00000 0.00000 1.88744 A3 2.10671 0.00001 0.00000 0.00001 0.00001 2.10672 A4 1.90553 -0.00000 0.00000 -0.00000 -0.00000 1.90553 A5 2.27023 -0.00000 0.00000 -0.00000 -0.00000 2.27023 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79837 0.00000 0.00000 0.00000 0.00000 1.79837 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87196 -0.00001 0.00000 -0.00001 -0.00001 1.87195 A10 1.90420 -0.00001 0.00000 -0.00002 -0.00002 1.90419 A11 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A12 1.92109 0.00000 0.00000 0.00000 0.00000 1.92110 A13 1.90770 0.00001 0.00000 0.00001 0.00001 1.90771 A14 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A15 1.94988 -0.00000 0.00000 -0.00000 -0.00000 1.94988 A16 1.98307 0.00000 0.00000 0.00001 0.00001 1.98307 A17 1.85287 0.00000 0.00000 0.00000 0.00000 1.85287 A18 1.92219 0.00001 0.00000 0.00001 0.00001 1.92220 A19 1.88770 -0.00001 0.00000 -0.00001 -0.00001 1.88769 A20 1.86231 -0.00001 0.00000 -0.00001 -0.00001 1.86230 A21 1.96168 0.00000 0.00000 0.00000 0.00000 1.96168 A22 1.88736 0.00000 0.00000 0.00001 0.00001 1.88736 A23 1.87047 -0.00000 0.00000 -0.00001 -0.00001 1.87047 A24 1.89921 -0.00001 0.00000 -0.00001 -0.00001 1.89920 A25 1.94248 0.00001 0.00000 0.00001 0.00001 1.94249 A26 1.90106 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15180 -0.00000 0.00000 -0.00000 -0.00000 2.15180 A28 2.10884 0.00000 0.00000 0.00000 0.00000 2.10885 A29 2.02250 -0.00000 0.00000 -0.00000 -0.00000 2.02250 A30 1.93414 0.00000 0.00000 0.00000 0.00000 1.93414 A31 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89942 -0.00001 0.00000 -0.00001 -0.00001 1.89941 A34 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A35 1.88789 0.00000 0.00000 0.00000 0.00000 1.88789 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10036 0.00000 0.00000 0.00000 0.00000 2.10037 A38 2.20509 0.00001 0.00000 0.00001 0.00001 2.20511 A39 2.08535 0.00000 0.00000 0.00000 0.00000 2.08535 A40 2.03236 -0.00000 0.00000 -0.00000 -0.00000 2.03235 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13618 0.00000 0.00000 0.00000 0.00000 2.13618 A43 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 A44 2.08250 -0.00000 0.00000 -0.00000 -0.00000 2.08249 A45 1.99615 -0.00004 0.00000 -0.00005 -0.00005 1.99610 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20435 0.00002 0.00000 0.00002 0.00002 2.20437 A48 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10144 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99614 0.00000 0.00000 0.00000 0.00000 1.99614 A67 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12717 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10197 A71 2.06865 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09724 -0.00005 0.00000 -0.00006 -0.00006 2.09718 A80 2.09313 -0.00006 0.00000 -0.00007 -0.00007 2.09306 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09667 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09791 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 A85 3.14131 0.00000 0.00000 0.00001 0.00001 3.14131 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00933 D2 3.11183 0.00002 0.00000 0.00003 0.00003 3.11185 D3 -0.00492 -0.00001 0.00000 -0.00001 -0.00001 -0.00493 D4 3.13645 0.00003 0.00000 0.00003 0.00003 3.13648 D5 -2.77751 -0.00009 0.00000 -0.00011 -0.00011 -2.77762 D6 -0.69707 -0.00010 0.00000 -0.00012 -0.00012 -0.69719 D7 1.42976 -0.00010 0.00000 -0.00012 -0.00012 1.42964 D8 -3.11297 -0.00014 0.00000 -0.00016 -0.00016 -3.11313 D9 -0.00799 0.00002 0.00000 0.00003 0.00003 -0.00796 D10 -0.98458 -0.00005 0.00000 -0.00006 -0.00006 -0.98464 D11 1.11222 -0.00006 0.00000 -0.00007 -0.00007 1.11215 D12 -3.12399 -0.00006 0.00000 -0.00007 -0.00007 -3.12406 D13 2.20220 -0.00025 0.00000 -0.00029 -0.00029 2.20191 D14 -1.98418 -0.00026 0.00000 -0.00030 -0.00030 -1.98448 D15 0.06279 -0.00026 0.00000 -0.00030 -0.00030 0.06249 D16 0.00535 -0.00003 0.00000 -0.00003 -0.00003 0.00532 D17 -3.13834 0.00001 0.00000 0.00001 0.00001 -3.13834 D18 3.10581 0.00015 0.00000 0.00018 0.00018 3.10598 D19 -0.03789 0.00019 0.00000 0.00022 0.00022 -0.03767 D20 -0.01101 0.00000 0.00000 0.00000 0.00000 -0.01100 D21 -3.11071 -0.00002 0.00000 -0.00002 -0.00002 -3.11073 D22 0.00723 -0.00001 0.00000 -0.00001 -0.00001 0.00722 D23 -3.13559 -0.00001 0.00000 -0.00002 -0.00002 -3.13560 D24 0.00828 -0.00001 0.00000 -0.00001 -0.00001 0.00826 D25 -3.13535 -0.00002 0.00000 -0.00002 -0.00002 -3.13537 D26 -0.00027 0.00002 0.00000 0.00002 0.00002 -0.00025 D27 -3.13966 -0.00002 0.00000 -0.00002 -0.00002 -3.13968 D28 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00524 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.92302 -0.00000 0.00000 -0.00000 -0.00000 -0.92303 D31 1.26479 0.00001 0.00000 0.00001 0.00001 1.26480 D32 -2.97709 0.00000 0.00000 0.00000 0.00000 -2.97709 D33 -2.99257 0.00001 0.00000 0.00002 0.00002 -2.99256 D34 -0.80476 0.00003 0.00000 0.00003 0.00003 -0.80473 D35 1.23654 0.00002 0.00000 0.00002 0.00002 1.23656 D36 1.16398 0.00000 0.00000 0.00000 0.00000 1.16398 D37 -2.93140 0.00001 0.00000 0.00002 0.00002 -2.93138 D38 -0.89010 0.00001 0.00000 0.00001 0.00001 -0.89009 D39 1.13851 0.00001 0.00000 0.00001 0.00001 1.13852 D40 -0.95142 0.00001 0.00000 0.00001 0.00001 -0.95141 D41 -3.04643 0.00001 0.00000 0.00001 0.00001 -3.04642 D42 -3.09503 -0.00000 0.00000 -0.00000 -0.00000 -3.09503 D43 1.09823 -0.00000 0.00000 -0.00000 -0.00000 1.09822 D44 -0.99679 -0.00000 0.00000 -0.00000 -0.00000 -0.99679 D45 -0.98347 0.00001 0.00000 0.00001 0.00001 -0.98346 D46 -3.07340 0.00001 0.00000 0.00001 0.00001 -3.07339 D47 1.11477 0.00001 0.00000 0.00001 0.00001 1.11479 D48 -3.10122 -0.00001 0.00000 -0.00001 -0.00001 -3.10123 D49 0.05115 -0.00002 0.00000 -0.00003 -0.00003 0.05112 D50 1.12797 -0.00001 0.00000 -0.00001 -0.00001 1.12797 D51 -2.00285 -0.00002 0.00000 -0.00003 -0.00003 -2.00287 D52 -0.99149 -0.00002 0.00000 -0.00002 -0.00002 -0.99152 D53 2.16087 -0.00004 0.00000 -0.00004 -0.00004 2.16083 D54 1.11919 0.00002 0.00000 0.00003 0.00003 1.11922 D55 -0.99037 0.00003 0.00000 0.00003 0.00003 -0.99033 D56 -3.07234 0.00003 0.00000 0.00003 0.00003 -3.07231 D57 -1.10190 0.00001 0.00000 0.00001 0.00001 -1.10188 D58 3.07173 0.00002 0.00000 0.00002 0.00002 3.07175 D59 0.98976 0.00002 0.00000 0.00002 0.00002 0.98977 D60 -3.13095 0.00002 0.00000 0.00003 0.00003 -3.13092 D61 1.04268 0.00003 0.00000 0.00003 0.00003 1.04271 D62 -1.03929 0.00003 0.00000 0.00003 0.00003 -1.03927 D63 1.92942 -0.00004 0.00000 -0.00005 -0.00005 1.92937 D64 -1.25677 -0.00002 0.00000 -0.00002 -0.00002 -1.25679 D65 -2.15126 -0.00003 0.00000 -0.00004 -0.00004 -2.15130 D66 0.94574 -0.00001 0.00000 -0.00001 -0.00001 0.94573 D67 -0.10637 -0.00004 0.00000 -0.00004 -0.00004 -0.10641 D68 2.99063 -0.00002 0.00000 -0.00002 -0.00002 2.99061 D69 0.00627 -0.00001 0.00000 -0.00002 -0.00002 0.00626 D70 -3.13484 -0.00002 0.00000 -0.00002 -0.00002 -3.13486 D71 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D72 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D73 3.13515 0.00001 0.00000 0.00001 0.00001 3.13515 D74 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D75 0.00356 -0.00001 0.00000 -0.00001 -0.00001 0.00355 D76 -3.12908 -0.00001 0.00000 -0.00002 -0.00002 -3.12909 D77 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D78 0.00267 -0.00001 0.00000 -0.00001 -0.00001 0.00266 D79 0.00155 0.00001 0.00000 0.00001 0.00001 0.00156 D80 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D81 -0.00171 0.00002 0.00000 0.00002 0.00002 -0.00169 D82 -3.14023 -0.00001 0.00000 -0.00001 -0.00001 -3.14024 D83 3.13084 0.00002 0.00000 0.00003 0.00003 3.13087 D84 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D85 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 D86 -3.14134 -0.00003 0.00000 -0.00003 -0.00003 -3.14137 D87 -3.14026 0.00002 0.00000 0.00002 0.00002 -3.14024 D88 0.00158 -0.00002 0.00000 -0.00003 -0.00003 0.00155 D89 -3.10230 -0.00003 0.00000 -0.00003 -0.00003 -3.10233 D90 0.03881 -0.00001 0.00000 -0.00001 -0.00001 0.03880 D91 0.03791 -0.00003 0.00000 -0.00004 -0.00004 0.03787 D92 -3.10417 -0.00002 0.00000 -0.00002 -0.00002 -3.10419 D93 3.14142 0.00001 0.00000 0.00001 0.00001 3.14143 D94 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D95 -0.00082 0.00002 0.00000 0.00002 0.00002 -0.00080 D96 3.14151 0.00001 0.00000 0.00001 0.00001 3.14152 D97 -3.14133 -0.00002 0.00000 -0.00002 -0.00002 -3.14135 D98 -0.00048 -0.00001 0.00000 -0.00002 -0.00002 -0.00049 D99 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D100 3.13808 0.00001 0.00000 0.00001 0.00001 3.13809 D101 -3.14072 0.00001 0.00000 0.00001 0.00001 -3.14072 D102 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D103 0.00134 -0.00001 0.00000 -0.00001 -0.00001 0.00133 D104 -3.13715 -0.00002 0.00000 -0.00002 -0.00002 -3.13717 D105 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D106 0.00033 -0.00002 0.00000 -0.00003 -0.00003 0.00030 D107 -0.00096 0.00001 0.00000 0.00002 0.00002 -0.00094 D108 3.14146 -0.00001 0.00000 -0.00001 -0.00001 3.14145 D109 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D111 3.13769 0.00001 0.00000 0.00002 0.00002 3.13771 D112 -0.00220 0.00001 0.00000 0.00001 0.00001 -0.00220 D113 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00008 D114 -3.14091 -0.00001 0.00000 -0.00001 -0.00001 -3.14092 D115 3.14086 0.00001 0.00000 0.00001 0.00001 3.14087 D116 -0.00015 0.00001 0.00000 0.00001 0.00001 -0.00014 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13986 0.00001 0.00000 0.00001 0.00001 3.13987 D120 -0.00205 0.00001 0.00000 0.00001 0.00001 -0.00204 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D123 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D124 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044847 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.961786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748517 -1.720926 2.547910 2 9 0 -3.587481 -1.147361 1.744565 3 9 0 -7.061163 -1.210116 -1.408883 4 8 0 -0.923054 0.299510 -1.307682 5 7 0 -2.146529 2.078200 0.709629 6 7 0 1.557516 -1.010069 0.216252 7 7 0 -1.846962 2.795454 -0.407656 8 7 0 -3.403881 3.871859 0.816184 9 7 0 8.718739 0.919657 -1.619183 10 6 0 -1.592138 -0.203715 -0.162207 11 6 0 -0.891683 -1.555600 0.230771 12 6 0 -1.458431 0.822481 0.996409 13 6 0 -3.077888 -0.473651 -0.485281 14 6 0 -0.815419 -2.525366 -0.962051 15 6 0 0.479848 -1.372398 0.841273 16 6 0 -3.997108 -0.929082 0.461038 17 6 0 -3.577214 -0.280100 -1.777870 18 6 0 2.664672 -0.969561 1.044376 19 6 0 -5.330850 -1.183705 0.187439 20 6 0 -4.909247 -0.520582 -2.107142 21 6 0 -3.073223 2.740943 1.424983 22 6 0 2.411635 -1.324685 2.346133 23 6 0 -5.759340 -0.968796 -1.111578 24 6 0 3.968939 -0.567936 0.487098 25 6 0 -2.630490 3.856978 -0.300101 26 6 0 5.133237 -0.555338 1.274646 27 6 0 4.068850 -0.186325 -0.861074 28 6 0 6.353480 -0.174861 0.739779 29 6 0 5.285223 0.196053 -1.407577 30 6 0 6.438812 0.204906 -0.609646 31 6 0 7.694045 0.598335 -1.165714 32 1 0 -1.518829 -2.010459 0.999264 33 1 0 -0.401760 1.042170 1.151414 34 1 0 -1.876607 0.431103 1.920934 35 1 0 -0.188273 -2.117017 -1.753454 36 1 0 -1.810433 -2.719758 -1.366088 37 1 0 -0.388716 -3.476049 -0.635833 38 1 0 -1.101417 1.255935 -1.367637 39 1 0 -2.895549 0.060929 -2.544721 40 1 0 -6.002012 -1.534210 0.959998 41 1 0 -5.277961 -0.366536 -3.112916 42 1 0 -3.470116 2.372169 2.358035 43 1 0 3.090075 -1.375945 3.182407 44 1 0 -2.639287 4.636853 -1.046133 45 1 0 5.093824 -0.847272 2.316370 46 1 0 3.179856 -0.192219 -1.476790 47 1 0 7.241232 -0.171298 1.359586 48 1 0 5.346163 0.488217 -2.448500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446933 0.000000 3 F 8.769735 4.691977 0.000000 4 O 4.662821 4.302188 6.321835 0.000000 5 N 5.118000 3.681261 6.281301 2.954687 0.000000 6 N 2.568351 5.368946 8.772839 3.192272 4.847760 7 N 5.989120 4.817391 6.650935 2.809517 1.361073 8 N 7.177780 5.107659 6.644781 4.840143 2.193057 9 N 9.373461 12.924024 15.924367 9.666735 11.172271 10 C 3.889129 2.916786 5.698884 1.418811 2.504913 11 C 2.843716 3.118583 6.392989 2.410240 3.874074 12 C 3.707653 2.995475 6.427090 2.422594 1.460326 13 C 5.039575 2.384488 4.154744 2.432577 2.967690 14 C 3.925919 4.112055 6.398349 2.847977 5.075351 15 C 1.762460 4.172498 7.871238 3.062910 4.338412 16 C 5.244331 1.364875 3.600558 3.753347 3.539800 17 C 6.284927 3.627644 3.624773 2.757098 3.714309 18 C 2.548884 6.293750 10.033355 4.473756 5.705135 19 C 6.543633 2.337798 2.354342 4.885077 4.588312 20 C 7.424327 4.120141 2.365114 4.147460 4.724455 21 C 5.981215 3.935163 6.288508 4.248680 1.345259 22 C 1.721535 6.031808 10.190543 5.206585 5.919006 23 C 7.503982 3.592549 1.356971 5.003671 5.064917 24 C 3.993425 7.682215 11.210276 5.282546 6.667121 25 C 7.116309 5.489982 6.821708 4.072608 2.101861 26 C 4.712278 8.753413 12.503338 6.639115 7.762072 27 C 5.000078 8.144467 11.190417 5.035335 6.798980 28 C 6.088946 10.038827 13.625019 7.573973 8.793597 29 C 6.316833 9.511342 12.426204 6.209942 7.953363 30 C 6.786637 10.387371 13.597440 7.395490 8.885820 31 C 8.210379 11.780917 14.867608 8.623447 10.126392 32 H 2.760976 2.362145 6.095670 3.318570 4.146689 33 H 3.302731 3.910842 7.481682 2.621154 2.076717 34 H 3.451899 2.334469 6.376591 3.369057 2.062292 35 H 4.419977 4.973026 6.941024 2.564804 5.244177 36 H 4.781764 3.912352 5.463609 3.147513 5.238508 37 H 3.809196 4.617486 7.088978 3.871917 5.979119 38 H 5.255041 4.652112 6.449937 0.974760 2.466457 39 H 6.510692 4.509624 4.500892 2.340496 3.901436 40 H 6.937288 2.568104 2.615041 5.856681 5.289323 41 H 8.378411 5.202167 2.606753 4.761062 5.513117 42 H 5.881015 3.574522 6.318074 4.921475 2.134371 43 H 2.450406 6.834426 11.142490 6.250860 6.742979 44 H 8.050820 6.491857 7.339729 4.671874 3.142008 45 H 4.438308 8.705290 12.718211 7.117000 7.972623 46 H 4.944347 7.555546 10.291705 4.135730 6.189153 47 H 6.780030 10.879427 14.604865 8.601834 9.675368 48 H 7.140222 10.003344 12.566100 6.374963 8.285062 6 7 8 9 10 6 N 0.000000 7 N 5.144097 0.000000 8 N 6.986315 2.253981 0.000000 9 N 7.640404 10.799094 12.712372 0.000000 10 C 3.273188 3.019966 4.566177 10.473725 0.000000 11 C 2.509260 4.500202 6.009257 10.095020 1.572470 12 C 3.614252 2.452545 3.621597 10.508356 1.553495 13 C 4.718778 3.494031 4.547916 11.932621 1.544246 14 C 3.052104 5.448170 7.126482 10.158748 2.575481 15 C 1.297421 4.934051 6.525812 8.898689 2.581844 16 C 5.560604 4.387473 4.850472 13.016831 2.588140 17 C 5.556512 3.785537 4.898769 12.355365 2.560612 18 C 1.383193 6.052980 7.766515 6.878620 4.490299 19 C 6.890614 5.322153 5.446766 14.320578 3.880799 20 C 6.888888 4.823063 5.486848 13.712563 3.858289 21 C 6.080696 2.205733 1.326251 12.313992 3.658387 22 C 2.316224 6.534106 7.947643 7.780768 4.855773 23 C 7.436479 5.474649 5.718076 14.609541 4.341915 24 C 2.466536 6.777734 8.612697 5.404623 5.610689 25 C 6.441596 1.323752 1.358104 11.797153 4.193617 26 C 3.756695 7.923454 9.627702 4.837941 6.886135 27 C 2.854117 6.640288 8.667397 4.839358 5.703990 28 C 4.896215 8.796966 10.563516 3.515269 7.996703 29 C 4.241150 7.656682 9.693151 3.515311 7.000632 30 C 5.097580 8.683650 10.599912 2.593858 8.053777 31 C 6.492594 9.820019 11.739158 1.165709 9.374620 32 H 3.328331 5.018355 6.179693 10.965839 2.149118 33 H 2.987470 2.755596 4.139112 9.532823 2.166755 34 H 4.095866 3.318639 3.923243 11.181792 2.196223 35 H 2.855320 5.356751 7.267036 9.411391 2.857206 36 H 4.095109 5.597990 7.123960 11.143287 2.797759 37 H 3.254984 6.442848 8.074115 10.160459 3.518624 38 H 3.835805 1.961509 4.112599 9.829131 1.955620 39 H 5.347877 3.625494 5.106591 11.682709 2.728606 40 H 7.614088 6.154747 5.999713 15.145102 4.740943 41 H 7.630285 5.393364 6.075690 14.134820 4.724245 42 H 6.426807 3.234632 2.151921 12.903341 4.063692 43 H 3.358672 7.393473 8.678128 7.746413 5.872280 44 H 7.148042 2.103850 2.153612 11.964559 5.030800 45 H 4.116124 8.298450 9.835230 5.634769 7.159581 46 H 2.483397 5.944588 8.069699 5.651174 4.949766 47 H 5.857933 9.722141 11.400036 3.499467 8.963556 48 H 4.868224 7.824923 9.933300 3.499739 7.337978 11 12 13 14 15 11 C 0.000000 12 C 2.561772 0.000000 13 C 2.542211 2.549118 0.000000 14 C 1.539183 3.931553 3.091215 0.000000 15 C 1.512406 2.932318 3.901920 2.501805 0.000000 16 C 3.176352 3.130411 1.395672 3.833595 4.514891 17 C 3.587982 3.660813 1.399134 3.651615 4.951038 18 C 3.695004 4.495964 5.963453 4.307819 2.230915 19 C 4.454929 4.435633 2.456128 4.848763 5.850412 20 C 4.762134 4.831560 2.446735 4.699981 6.201701 21 C 4.964428 2.543959 3.739351 6.207224 5.466682 22 C 3.929375 4.627038 6.235064 4.774891 2.449220 23 C 5.083338 5.113717 2.797785 5.185328 6.550114 24 C 4.966571 5.625744 7.114224 5.368579 3.598104 25 C 5.709753 3.501832 4.357614 6.668356 6.190583 26 C 6.195955 6.739873 8.398011 6.653595 4.744410 27 C 5.260601 5.917666 7.162377 5.416400 4.145562 28 C 7.393099 7.879499 9.515290 7.733964 5.995327 29 C 6.626208 7.186684 8.440424 6.694956 5.532539 30 C 7.585633 8.082527 9.541671 7.759022 6.332637 31 C 8.961268 9.407063 10.846505 9.066970 7.743153 32 H 1.091234 2.833585 2.645055 2.146316 2.103995 33 H 2.799289 1.090341 3.483984 4.167152 2.589123 34 H 2.788139 1.087564 2.837521 4.263618 3.157716 35 H 2.178789 4.220864 3.557919 1.089211 2.780908 36 H 2.179294 4.272324 2.725300 1.091370 3.454448 37 H 2.166126 4.720791 4.033449 1.091921 2.713225 38 H 3.240930 2.429825 2.770642 3.813730 3.779923 39 H 3.785762 3.896776 2.135490 3.677051 4.991261 40 H 5.162140 5.118539 3.429886 5.619378 6.484966 41 H 5.642123 5.734904 3.428741 5.403800 7.056893 42 H 5.157610 2.881394 4.041903 6.485077 5.650182 43 H 4.959720 5.504595 7.232554 5.809524 3.506309 44 H 6.559808 4.485068 5.159862 7.391275 7.028685 45 H 6.377911 6.889297 8.646717 6.962987 4.872417 46 H 4.620822 5.353506 6.342054 4.655185 3.749171 47 H 8.326753 8.763768 10.487097 8.708689 6.886770 48 H 7.089879 7.634240 8.703106 7.018283 6.161616 16 17 18 19 20 16 C 0.000000 17 C 2.368585 0.000000 18 C 6.687393 6.884880 0.000000 19 C 1.385120 2.784633 8.044163 0.000000 20 C 2.755797 1.393041 8.215710 2.425403 0.000000 21 C 3.905360 4.431589 6.843693 4.693746 5.146303 22 C 6.691940 7.346079 1.372848 8.039024 8.606599 23 C 2.362236 2.383259 8.695522 1.384642 1.383727 24 C 7.974271 7.883994 1.474101 9.324968 9.249568 25 C 5.035210 4.493941 7.289844 5.739174 5.255584 26 C 9.174140 9.233936 2.513647 10.539164 10.596659 27 C 8.207274 7.701403 2.493173 9.510442 9.070317 28 C 10.381773 10.245405 3.785715 11.740801 11.622113 29 C 9.535161 8.882940 3.773330 10.823530 10.243543 30 C 10.551810 10.095581 4.284774 11.878069 11.469406 31 C 11.902200 11.321999 5.712914 13.215694 12.687838 32 H 2.756978 3.865691 4.311285 3.984230 4.833676 33 H 4.158001 4.518032 3.668995 5.493605 5.777354 34 H 2.911688 4.132679 4.832538 4.188604 5.131083 35 H 4.563155 3.854838 4.157379 5.575324 4.996128 36 H 3.365480 3.040232 5.375880 4.143216 3.871458 37 H 4.550897 4.656700 4.292873 5.509747 5.597744 38 H 4.062435 2.942324 4.995404 5.124276 4.266433 39 H 3.350841 1.081216 6.697729 3.865812 2.141171 40 H 2.152854 3.866311 8.685467 1.081739 3.410120 41 H 3.837993 2.163876 8.985106 3.400427 1.082249 42 H 3.843771 4.914439 7.108338 4.562681 5.511525 43 H 7.604847 8.382002 2.217497 8.939729 9.628090 44 H 5.924093 5.058812 7.995879 6.530322 5.733899 45 H 9.278685 9.605800 2.744760 10.645157 10.942377 46 H 7.470405 6.764345 2.688113 8.728391 8.120268 47 H 11.299642 11.264735 4.656339 12.667129 12.640188 48 H 9.887914 8.981465 4.638501 11.123942 10.310559 21 22 23 24 25 21 C 0.000000 22 C 6.889232 0.000000 23 C 5.235602 8.879597 0.000000 24 C 7.837114 2.540447 9.866907 0.000000 25 C 2.101776 7.699039 5.808295 7.984485 0.000000 26 C 8.845002 3.024417 11.158550 1.405696 9.067735 27 C 8.050104 3.785287 9.862471 1.404698 7.845008 28 C 9.891115 4.409151 12.279180 2.429896 9.901959 29 C 9.184959 4.965933 11.109764 2.430242 8.791324 30 C 10.052363 5.224407 12.264763 2.810766 9.781906 31 C 11.279918 6.628343 13.544460 4.238914 10.861126 32 H 5.017290 4.211044 4.850015 5.697261 6.111542 33 H 3.177638 3.865817 6.153761 4.704973 3.872632 34 H 2.648248 4.653236 5.121666 6.101178 4.151861 35 H 6.482683 4.918732 5.724264 4.970125 6.615533 36 H 6.261308 5.792467 4.327183 6.439392 6.712844 37 H 7.078456 4.621954 5.946113 5.357915 7.675386 38 H 3.727197 5.726536 5.168292 5.698689 3.200487 39 H 4.792974 7.348916 3.363857 7.530510 4.417982 40 H 5.202975 8.529638 2.161020 10.028817 6.482277 41 H 5.925355 9.478879 2.144714 9.925010 5.723557 42 H 1.078936 6.947075 5.332992 8.214874 3.158372 43 H 7.617319 1.078083 9.844603 2.947875 8.499188 44 H 3.144709 8.518169 6.415787 8.550396 1.079281 45 H 8.964961 2.724509 11.382301 2.165556 9.414930 46 H 7.491644 4.060466 8.980294 2.149575 7.179186 47 H 10.717902 5.062468 13.257358 3.409760 10.790388 48 H 9.537542 5.906485 11.280179 3.410270 8.921388 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385582 2.789694 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404439 1.402690 0.000000 31 C 3.720760 3.721630 2.454761 2.454130 1.428149 32 H 6.814924 6.165264 8.087645 7.546966 8.415490 33 H 5.762240 5.054272 6.876327 6.293340 7.113070 34 H 7.108352 6.593121 8.336465 7.901015 8.694894 35 H 6.318758 4.758888 7.265171 5.952233 7.114624 36 H 7.737748 6.421783 8.806853 7.671506 8.784981 37 H 6.532415 5.544629 7.631995 6.802462 7.756626 38 H 7.009513 5.391510 7.878062 6.474111 7.650768 39 H 8.912281 7.169286 9.817742 8.260531 9.533914 40 H 11.182618 10.322565 12.431995 11.661941 12.659478 41 H 11.299531 9.615933 12.254404 10.714735 11.994819 42 H 9.152142 8.587465 10.276631 9.776055 10.568396 43 H 2.913324 4.327000 4.249570 5.325205 5.300263 44 H 9.631043 8.264164 10.354319 9.091160 10.111604 45 H 1.082575 3.403465 2.127090 3.872072 3.387866 46 H 3.393811 1.081412 3.871094 2.141988 3.395650 47 H 2.144375 3.872410 1.082718 3.408535 2.159463 48 H 3.872487 2.146266 3.408736 1.082864 2.157668 31 32 33 34 35 31 C 0.000000 32 H 9.816821 0.000000 33 H 8.432564 3.254156 0.000000 34 H 10.057472 2.634142 1.772212 0.000000 35 H 8.357602 3.059280 4.297010 4.779594 0.000000 36 H 10.069011 2.486570 4.740705 4.553770 1.773345 37 H 9.067105 2.469546 4.858881 4.900686 1.770938 38 H 8.822321 4.055340 2.623134 3.477926 3.515607 39 H 10.692518 4.329646 4.565439 4.595361 3.563550 40 H 14.023137 4.508578 6.167430 4.669563 6.442208 41 H 13.152776 5.808923 6.629201 6.127405 5.551328 42 H 11.840683 4.986100 3.555226 2.549129 6.915751 43 H 6.633286 5.139135 4.707985 5.433660 5.971556 44 H 11.095119 7.044560 4.770481 5.203220 7.219593 45 H 4.579939 6.842145 5.926935 7.097713 6.787951 46 H 4.593435 5.613776 4.610764 6.123796 3.889175 47 H 2.678529 8.958293 7.741523 9.154944 8.287001 48 H 2.677726 8.078277 6.804768 8.441778 6.156323 36 37 38 39 40 36 H 0.000000 37 H 1.768199 0.000000 38 H 4.038421 4.840987 0.000000 39 H 3.209186 4.736905 2.456110 0.000000 40 H 4.938171 6.150326 6.100707 4.947488 0.000000 41 H 4.540134 6.301566 4.808528 2.486255 4.298412 42 H 6.523140 7.256716 4.553827 5.450594 4.860535 43 H 6.819796 5.575964 6.722967 8.407870 9.361099 44 H 7.410068 8.429270 3.728138 4.821879 7.308523 45 H 8.045836 6.759010 7.508422 9.396016 11.199518 46 H 5.594970 4.921936 4.520880 6.173743 9.594038 47 H 9.790638 8.550976 8.892386 10.865168 13.319186 48 H 7.917043 7.203471 6.582472 8.253341 12.020363 41 42 43 44 45 41 H 0.000000 42 H 6.379665 0.000000 43 H 10.520172 7.600266 0.000000 44 H 6.022301 4.172221 9.319864 0.000000 45 H 11.716748 9.149185 2.246002 10.058979 0.000000 46 H 8.616378 8.093459 4.808054 7.574155 4.298888 47 H 13.295548 11.054370 4.691051 11.248575 2.446168 48 H 10.679141 10.216595 6.346034 9.107426 4.954916 46 47 48 46 H 0.000000 47 H 4.953811 0.000000 48 H 2.469837 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2684134 0.0616021 0.0586945 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 3071.6116669112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000434 0.000156 -0.000202 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2833 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2821 2597. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463415 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000021732 0.000026893 0.000010751 2 9 0.000002360 -0.000004529 -0.000002404 3 9 -0.000002340 0.000018412 0.000004780 4 8 0.000184538 0.000022089 0.000119013 5 7 0.000661883 0.000453894 0.000441322 6 7 -0.000002634 -0.000008268 -0.000010196 7 7 0.000059306 0.000041261 0.000040898 8 7 -0.000033359 -0.000023270 -0.000019472 9 7 -0.016961168 -0.005317007 0.007506261 10 6 -0.000215351 -0.000066061 0.000083454 11 6 -0.000019806 0.000057741 -0.000050010 12 6 -0.000289055 -0.000209623 -0.000174915 13 6 0.000006598 -0.000011972 -0.000008109 14 6 0.000017818 0.000000486 -0.000001276 15 6 0.000025404 -0.000038051 -0.000020240 16 6 0.000001786 -0.000013969 -0.000000636 17 6 -0.000006579 0.000039487 0.000012344 18 6 0.000011412 0.000036127 -0.000024870 19 6 -0.000006858 0.000031802 0.000007830 20 6 0.000012223 -0.000048987 -0.000013044 21 6 -0.000460136 -0.000317001 -0.000299281 22 6 -0.000023273 0.000055988 0.000034749 23 6 -0.000001658 0.000000805 -0.000000287 24 6 -0.000049918 -0.000107178 0.000007975 25 6 -0.000040846 -0.000026854 -0.000021437 26 6 0.000106621 0.000037502 0.000000226 27 6 0.000059723 0.000098346 -0.000058191 28 6 -0.000025653 -0.000094316 0.000250163 29 6 -0.000230531 -0.000010709 -0.000146581 30 6 0.000508920 0.000163718 -0.000219560 31 6 0.016541956 0.005189912 -0.007321424 32 1 0.000035246 -0.000052524 -0.000003132 33 1 0.000027024 -0.000017061 -0.000167325 34 1 0.000120332 0.000080514 0.000091059 35 1 0.000020539 -0.000011133 0.000008421 36 1 0.000004622 0.000031796 -0.000024751 37 1 -0.000032595 -0.000011194 0.000006010 38 1 -0.000134826 -0.000029878 -0.000092872 39 1 -0.000007023 0.000019525 0.000002271 40 1 0.000004433 -0.000018648 -0.000004691 41 1 -0.000001551 0.000007967 0.000001979 42 1 0.000088742 0.000056626 0.000063081 43 1 0.000010255 -0.000047823 -0.000009215 44 1 0.000006444 0.000004773 0.000008106 45 1 0.000007126 0.000024590 -0.000000602 46 1 0.000012698 -0.000022518 -0.000013216 47 1 -0.000011525 0.000008289 -0.000003469 48 1 -0.000003057 0.000000032 0.000010511 ------------------------------------------------------------------- Cartesian Forces: Max 0.016961168 RMS 0.002249459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295440 RMS 0.001197748 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 ITU= 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)= 0.00315507 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33057 0.00002 0.00000 0.00004 0.00004 3.33061 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R4 2.56430 -0.00000 0.00000 -0.00001 -0.00001 2.56430 R5 2.68116 0.00000 0.00000 0.00000 0.00000 2.68117 R6 1.84203 0.00000 0.00000 0.00000 0.00000 1.84203 R7 2.57205 0.00000 0.00000 0.00000 0.00000 2.57206 R8 2.75962 -0.00001 0.00000 -0.00001 -0.00001 2.75960 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97154 -0.00000 0.00000 -0.00001 -0.00001 2.97153 R17 2.93568 0.00000 0.00000 0.00001 0.00001 2.93569 R18 2.91820 -0.00000 0.00000 -0.00001 -0.00001 2.91819 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 -0.00000 0.00000 -0.00001 -0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R23 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88744 0.00000 0.00000 0.00001 0.00001 1.88745 A3 2.10672 0.00000 0.00000 0.00001 0.00001 2.10673 A4 1.90553 0.00000 0.00000 0.00000 0.00000 1.90553 A5 2.27023 0.00000 0.00000 0.00000 0.00000 2.27023 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79837 -0.00000 0.00000 -0.00001 -0.00001 1.79836 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79875 A9 1.87195 -0.00001 0.00000 -0.00003 -0.00003 1.87193 A10 1.90419 -0.00001 0.00000 -0.00004 -0.00004 1.90415 A11 1.92496 0.00001 0.00000 0.00002 0.00002 1.92498 A12 1.92110 0.00001 0.00000 0.00003 0.00003 1.92113 A13 1.90771 0.00000 0.00000 0.00001 0.00001 1.90773 A14 1.93297 0.00000 0.00000 0.00001 0.00001 1.93298 A15 1.94988 0.00001 0.00000 0.00001 0.00001 1.94989 A16 1.98307 0.00000 0.00000 0.00000 0.00000 1.98308 A17 1.85287 0.00000 0.00000 0.00001 0.00001 1.85288 A18 1.92220 0.00000 0.00000 0.00001 0.00001 1.92220 A19 1.88769 -0.00001 0.00000 -0.00001 -0.00001 1.88768 A20 1.86230 -0.00001 0.00000 -0.00002 -0.00002 1.86229 A21 1.96168 -0.00001 0.00000 -0.00001 -0.00001 1.96166 A22 1.88736 0.00000 0.00000 0.00001 0.00001 1.88737 A23 1.87047 -0.00000 0.00000 -0.00001 -0.00001 1.87046 A24 1.89920 -0.00001 0.00000 -0.00002 -0.00002 1.89918 A25 1.94249 0.00001 0.00000 0.00003 0.00003 1.94252 A26 1.90106 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15180 -0.00000 0.00000 -0.00001 -0.00001 2.15178 A28 2.10885 0.00000 0.00000 0.00001 0.00001 2.10886 A29 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A30 1.93414 0.00000 0.00000 0.00001 0.00001 1.93415 A31 1.93259 -0.00000 0.00000 -0.00001 -0.00001 1.93258 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89941 -0.00000 0.00000 -0.00001 -0.00001 1.89940 A34 1.89492 0.00000 0.00000 0.00001 0.00001 1.89493 A35 1.88789 0.00000 0.00000 0.00000 0.00000 1.88789 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97698 A37 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A38 2.20511 -0.00001 0.00000 -0.00002 -0.00002 2.20509 A39 2.08535 -0.00000 0.00000 -0.00001 -0.00001 2.08535 A40 2.03235 0.00000 0.00000 0.00001 0.00001 2.03236 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13618 -0.00000 0.00000 -0.00000 -0.00000 2.13618 A43 2.06448 0.00000 0.00000 0.00001 0.00001 2.06449 A44 2.08249 -0.00000 0.00000 -0.00001 -0.00001 2.08248 A45 1.99610 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20437 -0.00001 0.00000 -0.00002 -0.00002 2.20435 A48 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11288 0.00000 0.00000 0.00000 0.00000 2.11289 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 A61 2.08214 -0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09414 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99614 0.00000 0.00000 0.00000 0.00000 1.99615 A67 2.12717 -0.00000 0.00000 -0.00000 -0.00000 2.12716 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10197 0.00001 0.00000 0.00002 0.00002 2.10199 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06865 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09718 0.00002 0.00000 0.00006 0.00006 2.09723 A80 2.09306 0.00003 0.00000 0.00007 0.00007 2.09313 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09667 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09791 A84 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00933 0.00000 0.00000 0.00001 0.00001 0.00934 D2 3.11185 0.00002 0.00000 0.00006 0.00006 3.11191 D3 -0.00493 -0.00001 0.00000 -0.00002 -0.00002 -0.00495 D4 3.13648 0.00003 0.00000 0.00007 0.00007 3.13655 D5 -2.77762 -0.00010 0.00000 -0.00025 -0.00025 -2.77787 D6 -0.69719 -0.00010 0.00000 -0.00025 -0.00025 -0.69744 D7 1.42964 -0.00010 0.00000 -0.00026 -0.00026 1.42939 D8 -3.11313 -0.00013 0.00000 -0.00035 -0.00035 -3.11348 D9 -0.00796 0.00002 0.00000 0.00006 0.00006 -0.00790 D10 -0.98464 -0.00005 0.00000 -0.00014 -0.00014 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0.00000 0.00003 0.00003 1.11481 D48 -3.10123 -0.00001 0.00000 -0.00002 -0.00002 -3.10125 D49 0.05112 -0.00003 0.00000 -0.00007 -0.00007 0.05105 D50 1.12797 -0.00000 0.00000 -0.00001 -0.00001 1.12796 D51 -2.00287 -0.00002 0.00000 -0.00005 -0.00005 -2.00292 D52 -0.99152 -0.00002 0.00000 -0.00005 -0.00005 -0.99157 D53 2.16083 -0.00004 0.00000 -0.00010 -0.00010 2.16074 D54 1.11922 0.00002 0.00000 0.00005 0.00005 1.11927 D55 -0.99033 0.00003 0.00000 0.00007 0.00007 -0.99027 D56 -3.07231 0.00002 0.00000 0.00006 0.00006 -3.07224 D57 -1.10188 0.00001 0.00000 0.00003 0.00003 -1.10185 D58 3.07175 0.00002 0.00000 0.00005 0.00005 3.07179 D59 0.98977 0.00002 0.00000 0.00005 0.00005 0.98982 D60 -3.13092 0.00002 0.00000 0.00006 0.00006 -3.13087 D61 1.04271 0.00003 0.00000 0.00007 0.00007 1.04278 D62 -1.03927 0.00003 0.00000 0.00007 0.00007 -1.03920 D63 1.92937 -0.00004 0.00000 -0.00010 -0.00010 1.92927 D64 -1.25679 -0.00002 0.00000 -0.00005 -0.00005 -1.25684 D65 -2.15130 -0.00003 0.00000 -0.00008 -0.00008 -2.15137 D66 0.94573 -0.00001 0.00000 -0.00002 -0.00002 0.94571 D67 -0.10641 -0.00004 0.00000 -0.00010 -0.00010 -0.10651 D68 2.99061 -0.00002 0.00000 -0.00005 -0.00005 2.99057 D69 0.00626 -0.00001 0.00000 -0.00004 -0.00004 0.00622 D70 -3.13486 -0.00002 0.00000 -0.00005 -0.00005 -3.13491 D71 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D72 -0.00353 -0.00000 0.00000 -0.00001 -0.00001 -0.00354 D73 3.13515 0.00001 0.00000 0.00002 0.00002 3.13518 D74 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D75 0.00355 -0.00001 0.00000 -0.00002 -0.00002 0.00354 D76 -3.12909 -0.00001 0.00000 -0.00003 -0.00003 -3.12913 D77 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D78 0.00266 -0.00001 0.00000 -0.00001 -0.00001 0.00265 D79 0.00156 0.00001 0.00000 0.00002 0.00002 0.00158 D80 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00169 0.00001 0.00000 0.00004 0.00004 -0.00165 D82 -3.14024 -0.00001 0.00000 -0.00001 -0.00001 -3.14025 D83 3.13087 0.00002 0.00000 0.00006 0.00006 3.13092 D84 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00768 D85 0.00002 0.00001 0.00000 0.00002 0.00002 0.00004 D86 -3.14137 -0.00003 0.00000 -0.00007 -0.00007 -3.14145 D87 -3.14024 0.00001 0.00000 0.00004 0.00004 -3.14020 D88 0.00155 -0.00002 0.00000 -0.00006 -0.00006 0.00149 D89 -3.10233 -0.00003 0.00000 -0.00008 -0.00008 -3.10241 D90 0.03880 -0.00001 0.00000 -0.00003 -0.00003 0.03877 D91 0.03787 -0.00004 0.00000 -0.00009 -0.00009 0.03777 D92 -3.10419 -0.00002 0.00000 -0.00004 -0.00004 -3.10423 D93 3.14143 0.00001 0.00000 0.00002 0.00002 3.14146 D94 0.00057 0.00000 0.00000 0.00001 0.00001 0.00057 D95 -0.00080 0.00002 0.00000 0.00004 0.00004 -0.00076 D96 3.14152 0.00001 0.00000 0.00002 0.00002 3.14154 D97 -3.14135 -0.00002 0.00000 -0.00005 -0.00005 -3.14140 D98 -0.00049 -0.00001 0.00000 -0.00003 -0.00003 -0.00052 D99 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D100 3.13809 0.00001 0.00000 0.00002 0.00002 3.13811 D101 -3.14072 0.00001 0.00000 0.00002 0.00002 -3.14070 D102 0.00397 -0.00000 0.00000 -0.00001 -0.00001 0.00396 D103 0.00133 -0.00001 0.00000 -0.00003 -0.00003 0.00130 D104 -3.13717 -0.00002 0.00000 -0.00005 -0.00005 -3.13723 D105 3.14110 -0.00000 0.00000 -0.00001 -0.00001 3.14108 D106 0.00030 -0.00002 0.00000 -0.00006 -0.00006 0.00024 D107 -0.00094 0.00001 0.00000 0.00004 0.00004 -0.00091 D108 3.14145 -0.00001 0.00000 -0.00001 -0.00001 3.14144 D109 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D110 -3.14076 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D111 3.13771 0.00001 0.00000 0.00003 0.00003 3.13774 D112 -0.00220 0.00000 0.00000 0.00001 0.00001 -0.00218 D113 0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00006 D114 -3.14092 -0.00001 0.00000 -0.00002 -0.00002 -3.14094 D115 3.14087 0.00001 0.00000 0.00003 0.00003 3.14090 D116 -0.00014 0.00001 0.00000 0.00003 0.00003 -0.00011 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13987 0.00001 0.00000 0.00002 0.00002 3.13990 D120 -0.00204 0.00001 0.00000 0.00002 0.00002 -0.00202 D121 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D122 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14085 D123 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D124 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044581 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.058940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749359 -1.720707 2.547594 2 9 0 -3.586604 -1.147480 1.744571 3 9 0 -7.060663 -1.209978 -1.408466 4 8 0 -0.922536 0.299702 -1.307820 5 7 0 -2.145930 2.078273 0.709592 6 7 0 1.558171 -1.009846 0.215862 7 7 0 -1.846403 2.795633 -0.407638 8 7 0 -3.403990 3.871448 0.815879 9 7 0 8.695147 0.912666 -1.609403 10 6 0 -1.591527 -0.203597 -0.162321 11 6 0 -0.890968 -1.555462 0.230519 12 6 0 -1.457745 0.822592 0.996299 13 6 0 -3.077290 -0.473571 -0.485274 14 6 0 -0.814744 -2.525170 -0.962351 15 6 0 0.480588 -1.372223 0.840942 16 6 0 -3.996390 -0.929101 0.461112 17 6 0 -3.576766 -0.279915 -1.777789 18 6 0 2.665333 -0.969267 1.043953 19 6 0 -5.330161 -1.183711 0.187649 20 6 0 -4.908828 -0.520409 -2.106930 21 6 0 -3.073065 2.740638 1.424726 22 6 0 2.412405 -1.324363 2.345754 23 6 0 -5.758803 -0.968701 -1.111300 24 6 0 3.969485 -0.567631 0.486624 25 6 0 -2.630346 3.856868 -0.300234 26 6 0 5.133846 -0.554885 1.274253 27 6 0 4.069210 -0.186099 -0.861682 28 6 0 6.353959 -0.174413 0.739456 29 6 0 5.285350 0.196303 -1.408324 30 6 0 6.439152 0.205298 -0.610252 31 6 0 7.693754 0.598600 -1.166157 32 1 0 -1.518026 -2.010405 0.999035 33 1 0 -0.401065 1.042319 1.151181 34 1 0 -1.875801 0.431208 1.920879 35 1 0 -0.187644 -2.116778 -1.753768 36 1 0 -1.809776 -2.719543 -1.366352 37 1 0 -0.388022 -3.475866 -0.636197 38 1 0 -1.101121 1.256081 -1.367856 39 1 0 -2.895209 0.061225 -2.544688 40 1 0 -6.001226 -1.534298 0.960255 41 1 0 -5.277665 -0.366269 -3.112645 42 1 0 -3.470005 2.371720 2.357700 43 1 0 3.090904 -1.375622 3.181984 44 1 0 -2.639255 4.636758 -1.046250 45 1 0 5.094447 -0.846705 2.316000 46 1 0 3.180165 -0.192159 -1.477317 47 1 0 7.241709 -0.170713 1.359239 48 1 0 5.346191 0.488371 -2.449264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446797 0.000000 3 F 8.769703 4.691976 0.000000 4 O 4.662779 4.302172 6.321856 0.000000 5 N 5.117929 3.681332 6.281192 2.954650 0.000000 6 N 2.568361 5.368855 8.772845 3.192245 4.847743 7 N 5.989049 4.817514 6.650947 2.809543 1.361075 8 N 7.177837 5.107393 6.643784 4.839947 2.193055 9 N 9.346167 12.897083 15.899420 9.641914 11.147436 10 C 3.889089 2.916759 5.698871 1.418811 2.504900 11 C 2.843733 3.118534 6.393025 2.410211 3.874076 12 C 3.707586 2.995519 6.427047 2.422567 1.460319 13 C 5.039531 2.384483 4.154738 2.432590 2.967666 14 C 3.925976 4.112014 6.398457 2.847959 5.075346 15 C 1.762481 4.172422 7.871253 3.062886 4.338407 16 C 5.244252 1.364874 3.600553 3.753353 3.539809 17 C 6.284917 3.627642 3.624770 2.757130 3.714217 18 C 2.548834 6.293595 10.033309 4.473692 5.705046 19 C 6.543566 2.337800 2.354339 4.885090 4.588278 20 C 7.424311 4.120140 2.365111 4.147491 4.724358 21 C 5.981250 3.934906 6.287709 4.248499 1.345260 22 C 1.721497 6.031651 10.190499 5.206536 5.918900 23 C 7.503945 3.592549 1.356968 5.003693 5.064835 24 C 3.993294 7.682000 11.210180 5.282439 6.666994 25 C 7.116311 5.489914 6.821203 4.072502 2.101858 26 C 4.712140 8.753205 12.503287 6.639065 7.761926 27 C 4.999960 8.144218 11.190236 5.035134 6.798841 28 C 6.088673 10.038521 13.624905 7.573869 8.793383 29 C 6.316600 9.510944 12.425847 6.209560 7.953068 30 C 6.786401 10.387058 13.597248 7.395266 8.885587 31 C 8.209492 11.779966 14.866825 8.622637 10.125574 32 H 2.760976 2.362092 6.095702 3.318551 4.146725 33 H 3.302689 3.910880 7.481636 2.621087 2.076717 34 H 3.451807 2.334564 6.376584 3.369051 2.062282 35 H 4.420018 4.973011 6.941175 2.564822 5.244185 36 H 4.781821 3.912331 5.463733 3.147453 5.238471 37 H 3.809297 4.617397 7.089061 3.871911 5.979117 38 H 5.255121 4.652089 6.449747 0.974760 2.466458 39 H 6.510721 4.509626 4.500884 2.340545 3.901312 40 H 6.937203 2.568109 2.615039 5.856690 5.289312 41 H 8.378414 5.202166 2.606752 4.761098 5.512989 42 H 5.881075 3.574114 6.317072 4.921269 2.134372 43 H 2.450381 6.834275 11.142440 6.250820 6.742888 44 H 8.050825 6.491807 7.339235 4.671787 3.142005 45 H 4.438166 8.705036 12.718110 7.116910 7.972396 46 H 4.944208 7.555287 10.291514 4.135555 6.189080 47 H 6.779770 10.879104 14.604729 8.601708 9.675109 48 H 7.139992 10.002954 12.565734 6.374593 8.284807 6 7 8 9 10 6 N 0.000000 7 N 5.144079 0.000000 8 N 6.986422 2.253985 0.000000 9 N 7.613414 10.775624 12.689583 0.000000 10 C 3.273173 3.020020 4.565949 10.447763 0.000000 11 C 2.509222 4.500236 6.009100 10.068295 1.572465 12 C 3.614231 2.452546 3.621594 10.482319 1.553500 13 C 4.718758 3.494110 4.547409 11.906955 1.544239 14 C 3.052068 5.448208 7.126221 10.132888 2.575489 15 C 1.297393 4.934052 6.525846 8.871521 2.581838 16 C 5.560559 4.387575 4.849956 12.990545 2.588125 17 C 5.556530 3.785561 4.898038 12.330874 2.560612 18 C 1.383180 6.052879 7.766674 6.851323 4.490234 19 C 6.890584 5.322229 5.446048 14.294525 3.880784 20 C 6.888904 4.823089 5.485961 13.688294 3.858285 21 C 6.080775 2.205738 1.326250 12.289761 3.658168 22 C 2.316263 6.533986 7.947794 7.753736 4.855721 23 C 7.436476 5.474690 5.717185 14.584386 4.341905 24 C 2.466435 6.777595 8.612895 5.377406 5.610571 25 C 6.441656 1.323753 1.358104 11.774933 4.193511 26 C 3.756678 7.923294 9.627937 4.811657 6.886057 27 C 2.853941 6.640132 8.667561 4.813072 5.703802 28 C 4.896088 8.796756 10.563730 3.489991 7.996549 29 C 4.240830 7.656356 9.693214 3.490032 7.000277 30 C 5.097353 8.683393 10.600092 2.566746 8.053548 31 C 6.491722 9.819211 11.738821 1.139251 9.373775 32 H 3.328283 5.018423 6.179531 10.938793 2.149118 33 H 2.987442 2.755545 4.139319 9.506772 2.166747 34 H 4.095837 3.318638 3.923218 11.155251 2.196249 35 H 2.855278 5.356803 7.266830 9.386285 2.857246 36 H 4.095062 5.598003 7.123539 11.117797 2.797732 37 H 3.254986 6.442889 8.073885 10.134609 3.518626 38 H 3.835938 1.961552 4.112426 9.805261 1.955626 39 H 5.347937 3.625461 5.105886 11.659163 2.728624 40 H 7.614044 6.154835 5.999048 15.118670 4.740927 41 H 7.630322 5.393353 6.074718 14.111516 4.724244 42 H 6.426897 3.234637 2.151919 12.878574 4.063427 43 H 3.358711 7.393358 8.678355 7.720181 5.872238 44 H 7.148108 2.103849 2.153611 11.943813 5.030715 45 H 4.116120 8.298206 9.835384 5.609743 7.159464 46 H 2.483210 5.944535 8.069867 5.626110 4.949585 47 H 5.857820 9.721874 11.400228 3.478366 8.963385 48 H 4.867920 7.824647 9.933380 3.478635 7.337633 11 12 13 14 15 11 C 0.000000 12 C 2.561796 0.000000 13 C 2.542213 2.549122 0.000000 14 C 1.539182 3.931574 3.091241 0.000000 15 C 1.512402 2.932318 3.901912 2.501807 0.000000 16 C 3.176342 3.130427 1.395672 3.833608 4.514860 17 C 3.588012 3.660784 1.399134 3.651695 4.951062 18 C 3.694939 4.495865 5.963385 4.307786 2.230851 19 C 4.454937 4.435625 2.456126 4.848814 5.850396 20 C 4.762164 4.831528 2.446732 4.700070 6.201721 21 C 4.964287 2.543955 3.738884 6.207002 5.466706 22 C 3.929364 4.626933 6.235007 4.774933 2.449217 23 C 5.083363 5.113688 2.797781 5.185413 6.550121 24 C 4.966428 5.625595 7.114103 5.368457 3.597959 25 C 5.709680 3.501831 4.357373 6.668224 6.190605 26 C 6.195879 6.739716 8.397934 6.653581 4.744324 27 C 5.260364 5.917498 7.162177 5.416124 4.145363 28 C 7.392921 7.879258 9.515141 7.733854 5.995126 29 C 6.625813 7.186361 8.440053 6.694509 5.532198 30 C 7.585370 8.082267 9.541443 7.758765 6.332379 31 C 8.960365 9.406186 10.845669 9.066092 7.742245 32 H 1.091234 2.833640 2.645059 2.146304 2.103978 33 H 2.799301 1.090339 3.483975 4.167148 2.589126 34 H 2.788202 1.087566 2.837564 4.263687 3.157720 35 H 2.178792 4.220892 3.557985 1.089211 2.780902 36 H 2.179286 4.272326 2.725303 1.091369 3.454444 37 H 2.166126 4.720815 4.033449 1.091920 2.713252 38 H 3.240947 2.429882 2.770539 3.813700 3.780023 39 H 3.785819 3.896739 2.135496 3.677168 4.991320 40 H 5.162141 5.118540 3.429884 5.619416 6.484938 41 H 5.642166 5.734859 3.428738 5.403914 7.056931 42 H 5.157430 2.881388 4.041337 6.484803 5.650207 43 H 4.959717 5.504505 7.232502 5.809566 3.506314 44 H 6.559743 4.485068 5.159654 7.391149 7.028710 45 H 6.377834 6.889078 8.646598 6.963001 4.872337 46 H 4.620544 5.353383 6.341852 4.654829 3.748946 47 H 8.326582 8.763497 10.486929 8.708598 6.886582 48 H 7.089474 7.633948 8.702736 7.017796 6.161279 16 17 18 19 20 16 C 0.000000 17 C 2.368587 0.000000 18 C 6.687292 6.884856 0.000000 19 C 1.385118 2.784635 8.044076 0.000000 20 C 2.755797 1.393040 8.215684 2.425404 0.000000 21 C 3.904877 4.430977 6.843799 4.693118 5.145585 22 C 6.691843 7.346063 1.372862 8.038938 8.606578 23 C 2.362234 2.383258 8.695469 1.384642 1.383728 24 C 7.974113 7.883924 1.474022 9.324825 9.249497 25 C 5.035000 4.493534 7.289899 5.738856 5.255110 26 C 9.174009 9.233923 2.513624 10.539049 10.596645 27 C 8.207055 7.701234 2.493125 9.510232 9.070148 28 C 10.381558 10.245338 3.785561 11.740606 11.622048 29 C 9.534780 8.882589 3.773156 10.823153 10.243193 30 C 10.551551 10.095404 4.284590 11.877825 11.469235 31 C 11.901317 11.321242 5.712076 13.214832 12.687093 32 H 2.756968 3.865716 4.311203 3.984237 4.833700 33 H 4.158010 4.517991 3.668893 5.493595 5.777312 34 H 2.911745 4.132690 4.832414 4.188634 5.131089 35 H 4.563203 3.854970 4.157343 5.575410 4.996268 36 H 3.365500 3.040283 5.375838 4.143285 3.871534 37 H 4.550870 4.656761 4.292892 5.509758 5.597809 38 H 4.062355 2.942133 4.995515 5.124155 4.266238 39 H 3.350847 1.081216 6.697752 3.865814 2.141166 40 H 2.152853 3.866313 8.685362 1.081739 3.410122 41 H 3.837993 2.163875 8.985106 3.400428 1.082249 42 H 3.843116 4.913739 7.108480 4.561840 5.510676 43 H 7.604752 8.381989 2.217523 8.939642 9.628069 44 H 5.923913 5.058433 7.995944 6.530034 5.733444 45 H 9.278509 9.605744 2.744763 10.644995 10.942317 46 H 7.470176 6.764178 2.688076 8.728169 8.120097 47 H 11.299409 11.264647 4.656212 12.666913 12.640101 48 H 9.887535 8.981108 4.638349 11.123563 10.310201 21 22 23 24 25 21 C 0.000000 22 C 6.889333 0.000000 23 C 5.234865 8.879547 0.000000 24 C 7.837230 2.540375 9.866803 0.000000 25 C 2.101774 7.699074 5.807855 7.984554 0.000000 26 C 8.845139 3.024310 11.158490 1.405794 9.067814 27 C 8.050189 3.785274 9.862283 1.404793 7.845053 28 C 9.891202 4.408903 12.279055 2.429868 9.902016 29 C 9.184928 4.965818 11.109400 2.430211 8.791236 30 C 10.052430 5.224225 12.264560 2.810660 9.781915 31 C 11.279423 6.627515 13.543661 4.238156 10.860625 32 H 5.017148 4.211008 4.850037 5.697099 6.111485 33 H 3.177844 3.865721 6.153729 4.704815 3.872723 34 H 2.648221 4.653091 5.121676 6.100994 4.151846 35 H 6.482512 4.918766 5.724392 4.970004 6.615436 36 H 6.260957 5.792500 4.327276 6.439262 6.712609 37 H 7.078261 4.622054 5.946166 5.357838 7.675277 38 H 3.727061 5.726644 5.168121 5.698778 3.200381 39 H 4.792403 7.348948 3.363854 7.530494 4.417537 40 H 5.202398 8.529529 2.161021 10.028652 6.482001 41 H 5.924598 9.478884 2.144715 9.924972 5.723009 42 H 1.078936 6.947223 5.332070 8.215029 3.158371 43 H 7.617484 1.078086 9.844551 2.947832 8.499264 44 H 3.144707 8.518211 6.415371 8.550486 1.079281 45 H 8.965024 2.724408 11.382193 2.165650 9.414920 46 H 7.491731 4.060445 8.980097 2.149667 7.179288 47 H 10.717966 5.062242 13.257211 3.409758 10.790399 48 H 9.537524 5.906378 11.279810 3.410264 8.921337 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385440 2.789956 0.000000 29 C 2.789885 1.387099 2.427409 0.000000 30 C 2.415173 2.415167 1.404688 1.402947 0.000000 31 C 3.720116 3.720991 2.454376 2.453752 1.427496 32 H 6.814813 6.165028 8.087421 7.546579 8.415213 33 H 5.762070 5.054106 6.876068 6.293022 7.112793 34 H 7.108139 6.592940 8.336155 7.900686 8.694601 35 H 6.318756 4.758587 7.265089 5.951751 7.114358 36 H 7.737727 6.421488 8.806740 7.671032 8.784713 37 H 6.532456 5.544397 7.631928 6.802070 7.756413 38 H 7.009647 5.391513 7.878153 6.473930 7.650740 39 H 8.912330 7.169157 9.817751 8.260213 9.533787 40 H 11.182472 10.322344 12.431759 11.661559 12.659214 41 H 11.299558 9.615787 12.254393 10.714405 11.994685 42 H 9.152328 8.587585 10.276758 9.776073 10.568515 43 H 2.913187 4.327041 4.249279 5.325173 5.300106 44 H 9.631146 8.264231 10.354419 9.091100 10.111647 45 H 1.082566 3.403701 2.126932 3.872325 3.387904 46 H 3.394050 1.081408 3.871351 2.141837 3.395698 47 H 2.144271 3.872657 1.082703 3.409024 2.159717 48 H 3.872732 2.146161 3.409224 1.082849 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.815898 0.000000 33 H 8.431669 3.254208 0.000000 34 H 10.056549 2.634250 1.772212 0.000000 35 H 8.356734 3.059274 4.296996 4.779658 0.000000 36 H 10.068129 2.486574 4.740679 4.553842 1.773338 37 H 9.066269 2.469507 4.858897 4.900750 1.770942 38 H 8.821723 4.055356 2.623227 3.477976 3.515614 39 H 10.691832 4.329695 4.565386 4.595363 3.563728 40 H 14.022246 4.508578 6.167431 4.669599 6.442278 41 H 13.152091 5.808958 6.629144 6.127399 5.551499 42 H 11.840229 4.985901 3.555472 2.549095 6.915538 43 H 6.632504 5.139109 4.707913 5.433523 5.971585 44 H 11.094691 7.044510 4.770554 5.203207 7.219503 45 H 4.579380 6.842032 5.926709 7.097432 6.787974 46 H 4.592886 5.613496 4.610656 6.123651 3.888795 47 H 2.678397 8.958078 7.741236 9.154601 8.286933 48 H 2.677605 8.077878 6.804485 8.441480 6.155798 36 37 38 39 40 36 H 0.000000 37 H 1.768200 0.000000 38 H 4.038289 4.840987 0.000000 39 H 3.209254 4.737017 2.455884 0.000000 40 H 4.938235 6.150317 6.100603 4.947490 0.000000 41 H 4.540231 6.301666 4.808308 2.486246 4.298413 42 H 6.522720 7.256465 4.553683 5.449971 4.859723 43 H 6.819834 5.576061 6.723093 8.407904 9.360988 44 H 7.409835 8.429167 3.728037 4.821445 7.308273 45 H 8.045840 6.759100 7.508500 9.396023 11.199322 46 H 5.594595 4.921603 4.520928 6.173626 9.593803 47 H 9.790544 8.550941 8.892446 10.865153 13.318929 48 H 7.916519 7.203026 6.582299 8.253014 12.019979 41 42 43 44 45 41 H 0.000000 42 H 6.378784 0.000000 43 H 10.520175 7.600495 0.000000 44 H 6.021750 4.172220 9.319946 0.000000 45 H 11.716729 9.149308 2.245856 10.058988 0.000000 46 H 8.616235 8.093552 4.808080 7.574292 4.299089 47 H 13.295514 11.054487 4.690777 11.248626 2.446035 48 H 10.678801 10.216615 6.346002 9.107410 4.955154 46 47 48 46 H 0.000000 47 H 4.954053 0.000000 48 H 2.469711 4.304889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2685535 0.0616508 0.0587398 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 3072.5186051719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000413 -0.000158 0.000228 Rot= 1.000000 0.000006 0.000010 0.000011 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3509 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3509 3138. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408599 A.U. after 12 cycles NFock= 12 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 -0.000066426 0.000014343 -0.000009877 2 9 0.000000172 -0.000004054 -0.000001632 3 9 -0.000006535 0.000016364 0.000003422 4 8 0.000175311 0.000028310 0.000108868 5 7 0.000650370 0.000450876 0.000436280 6 7 0.000013386 -0.000013100 0.000013949 7 7 0.000056872 0.000041797 0.000043731 8 7 -0.000034310 -0.000018609 -0.000021427 9 7 0.037813668 0.011860212 -0.016739743 10 6 -0.000208444 -0.000073888 0.000083350 11 6 -0.000015395 0.000052956 -0.000041473 12 6 -0.000284474 -0.000212192 -0.000171046 13 6 0.000007332 -0.000006655 -0.000009071 14 6 0.000009879 0.000007063 -0.000002033 15 6 -0.000033412 -0.000059770 0.000036653 16 6 0.000004256 -0.000013776 -0.000001582 17 6 -0.000007197 0.000038628 0.000013549 18 6 -0.000040365 0.000001860 0.000074039 19 6 -0.000007678 0.000029754 0.000007114 20 6 0.000009828 -0.000046389 -0.000012175 21 6 -0.000450542 -0.000316262 -0.000297805 22 6 0.000009976 0.000076475 -0.000033950 23 6 0.000001594 0.000001827 0.000000067 24 6 0.000165189 -0.000033424 -0.000092822 25 6 -0.000041719 -0.000024891 -0.000020624 26 6 -0.000246821 -0.000035660 0.000009511 27 6 -0.000171972 -0.000015303 0.000182098 28 6 0.000069898 0.000147866 -0.000577065 29 6 0.000517813 0.000009368 0.000320247 30 6 -0.001137586 -0.000346966 0.000492102 31 6 -0.036880162 -0.011564019 0.016326169 32 1 0.000032974 -0.000051475 -0.000004037 33 1 0.000025678 -0.000018555 -0.000166939 34 1 0.000121337 0.000078597 0.000089541 35 1 0.000021313 -0.000011893 0.000008625 36 1 0.000002612 0.000028568 -0.000028440 37 1 -0.000031777 -0.000010880 0.000006943 38 1 -0.000129327 -0.000032400 -0.000089591 39 1 -0.000006024 0.000018001 0.000002266 40 1 0.000003990 -0.000018048 -0.000004558 41 1 -0.000001877 0.000007380 0.000001644 42 1 0.000087706 0.000055656 0.000062009 43 1 0.000008723 -0.000044543 -0.000016580 44 1 0.000006117 0.000004922 0.000008050 45 1 -0.000027839 0.000011956 0.000017091 46 1 -0.000012054 -0.000030452 0.000005246 47 1 0.000020849 0.000009721 0.000012859 48 1 0.000005092 0.000010702 -0.000022952 ------------------------------------------------------------------- Cartesian Forces: Max 0.037813668 RMS 0.005010646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019953 RMS 0.002669462 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 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)= 0.00315832 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33061 -0.00004 0.00000 -0.00004 -0.00004 3.33056 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57924 R4 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R5 2.68117 0.00001 0.00000 0.00001 0.00001 2.68117 R6 1.84203 -0.00000 0.00000 -0.00000 -0.00000 1.84203 R7 2.57206 0.00000 0.00000 0.00000 0.00000 2.57206 R8 2.75960 0.00000 0.00000 0.00000 0.00000 2.75961 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97153 -0.00000 0.00000 -0.00000 -0.00000 2.97152 R17 2.93569 0.00000 0.00000 0.00000 0.00000 2.93569 R18 2.91819 -0.00000 0.00000 -0.00000 -0.00000 2.91819 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 0.00001 0.00000 0.00001 0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R23 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61749 0.00000 0.00000 0.00000 0.00000 2.61750 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88745 0.00000 0.00000 0.00000 0.00000 1.88745 A3 2.10673 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0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D123 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D124 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044844 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.949420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748543 -1.720878 2.547878 2 9 0 -3.587306 -1.147509 1.744595 3 9 0 -7.061226 -1.209681 -1.408604 4 8 0 -0.922989 0.299577 -1.307631 5 7 0 -2.146402 2.078214 0.709705 6 7 0 1.557599 -1.010108 0.216215 7 7 0 -1.846745 2.795598 -0.407474 8 7 0 -3.404657 3.871270 0.815756 9 7 0 8.718878 0.919494 -1.619134 10 6 0 -1.592080 -0.203692 -0.162173 11 6 0 -0.891608 -1.555591 0.230698 12 6 0 -1.458296 0.822497 0.996450 13 6 0 -3.077839 -0.473578 -0.485209 14 6 0 -0.815366 -2.525295 -0.962174 15 6 0 0.479919 -1.372427 0.841220 16 6 0 -3.997015 -0.929072 0.461122 17 6 0 -3.577243 -0.279857 -1.777743 18 6 0 2.664731 -0.969551 1.044368 19 6 0 -5.330792 -1.183582 0.187591 20 6 0 -4.909305 -0.520263 -2.106955 21 6 0 -3.073746 2.740482 1.424656 22 6 0 2.411656 -1.324598 2.346138 23 6 0 -5.759359 -0.968513 -1.111374 24 6 0 3.969020 -0.567985 0.487097 25 6 0 -2.630804 3.856763 -0.300212 26 6 0 5.133272 -0.555218 1.274710 27 6 0 4.068984 -0.186523 -0.861113 28 6 0 6.353530 -0.174772 0.739856 29 6 0 5.285373 0.195815 -1.407606 30 6 0 6.438920 0.204812 -0.609616 31 6 0 7.694169 0.598208 -1.165673 32 1 0 -1.518733 -2.010514 0.999172 33 1 0 -0.401611 1.042161 1.151370 34 1 0 -1.876411 0.431148 1.921018 35 1 0 -0.188181 -2.116941 -1.753544 36 1 0 -1.810382 -2.719593 -1.366254 37 1 0 -0.388737 -3.476023 -0.635995 38 1 0 -1.101597 1.255945 -1.367732 39 1 0 -2.895634 0.061270 -2.544600 40 1 0 -6.001917 -1.534145 0.960156 41 1 0 -5.278085 -0.366067 -3.112682 42 1 0 -3.470815 2.371531 2.357562 43 1 0 3.090089 -1.375895 3.182416 44 1 0 -2.639640 4.636658 -1.046224 45 1 0 5.093806 -0.846967 2.316485 46 1 0 3.180029 -0.192564 -1.476885 47 1 0 7.241244 -0.171066 1.359717 48 1 0 5.346358 0.487838 -2.448566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446752 0.000000 3 F 8.769696 4.691977 0.000000 4 O 4.662747 4.302176 6.321867 0.000000 5 N 5.117879 3.681370 6.281161 2.954646 0.000000 6 N 2.568350 5.368880 8.772914 3.192287 4.847772 7 N 5.989006 4.817577 6.650965 2.809578 1.361075 8 N 7.177844 5.107274 6.643368 4.839880 2.193058 9 N 9.373462 12.923982 15.924490 9.666795 11.172306 10 C 3.889055 2.916758 5.698874 1.418815 2.504903 11 C 2.843720 3.118525 6.393055 2.410205 3.874080 12 C 3.707536 2.995550 6.427041 2.422558 1.460321 13 C 5.039501 2.384484 4.154742 2.432596 2.967665 14 C 3.925986 4.112000 6.398508 2.847951 5.075345 15 C 1.762459 4.172409 7.871281 3.062892 4.338408 16 C 5.244219 1.364873 3.600556 3.753358 3.539820 17 C 6.284900 3.627642 3.624772 2.757138 3.714189 18 C 2.548885 6.293644 10.033393 4.473737 5.705074 19 C 6.543543 2.337800 2.354341 4.885097 4.588273 20 C 7.424298 4.120140 2.365112 4.147501 4.724329 21 C 5.981242 3.934790 6.287380 4.248431 1.345259 22 C 1.721535 6.031647 10.190525 5.206518 5.918863 23 C 7.503930 3.592550 1.356969 5.003702 5.064813 24 C 3.993426 7.682135 11.210343 5.282563 6.667106 25 C 7.116297 5.489887 6.820998 4.072481 2.101860 26 C 4.712278 8.753289 12.503371 6.639086 7.761949 27 C 5.000079 8.144444 11.190539 5.035421 6.799083 28 C 6.088946 10.038722 13.625072 7.573965 8.793503 29 C 6.316834 9.511326 12.426340 6.210034 7.953472 30 C 6.786637 10.387314 13.597541 7.395534 8.885832 31 C 8.210380 11.780869 14.867723 8.623500 10.126416 32 H 2.760963 2.362081 6.095732 3.318549 4.146740 33 H 3.302647 3.910910 7.481626 2.621059 2.076721 34 H 3.451746 2.334619 6.376599 3.369050 2.062280 35 H 4.420017 4.973010 6.941243 2.564828 5.244192 36 H 4.781837 3.912325 5.463789 3.147426 5.238461 37 H 3.809329 4.617362 7.089101 3.871909 5.979117 38 H 5.255140 4.652087 6.449664 0.974758 2.466473 39 H 6.510715 4.509629 4.500885 2.340558 3.901271 40 H 6.937179 2.568108 2.615040 5.856697 5.289315 41 H 8.378407 5.202165 2.606752 4.761108 5.512948 42 H 5.881073 3.573925 6.316655 4.921184 2.134371 43 H 2.450405 6.834258 11.142454 6.250802 6.742848 44 H 8.050815 6.491789 7.339033 4.671776 3.142007 45 H 4.438307 8.705118 12.718201 7.116924 7.972392 46 H 4.944348 7.555572 10.291865 4.135892 6.189384 47 H 6.780030 10.879295 14.604896 8.601800 9.675209 48 H 7.140223 10.003365 12.566274 6.375099 8.285254 6 7 8 9 10 6 N 0.000000 7 N 5.144118 0.000000 8 N 6.986507 2.253986 0.000000 9 N 7.640404 10.799086 12.713054 0.000000 10 C 3.273219 3.020061 4.565862 10.473783 0.000000 11 C 2.509259 4.500267 6.009038 10.095017 1.572463 12 C 3.614254 2.452555 3.621600 10.508357 1.553502 13 C 4.718808 3.494159 4.547200 11.932684 1.544238 14 C 3.052106 5.448241 7.126114 10.158738 2.575486 15 C 1.297421 4.934069 6.525867 8.898690 2.581844 16 C 5.560601 4.387629 4.849736 13.016858 2.588124 17 C 5.556594 3.785589 4.897742 12.355492 2.560614 18 C 1.383193 6.052901 7.766807 6.878620 4.490292 19 C 6.890635 5.322270 5.445743 14.320628 3.880784 20 C 6.888970 4.823115 5.485596 13.712703 3.858287 21 C 6.080840 2.205736 1.326252 12.314488 3.658076 22 C 2.316223 6.533941 7.947869 7.780769 4.855714 23 C 7.436538 5.474719 5.716813 14.609645 4.341906 24 C 2.466536 6.777689 8.613136 5.404623 5.610712 25 C 6.441728 1.323754 1.358102 11.797558 4.193483 26 C 3.756697 7.923279 9.628118 4.837942 6.886113 27 C 2.854116 6.640383 8.667922 4.839358 5.704073 28 C 4.896217 8.796816 10.564016 3.515269 7.996700 29 C 4.241149 7.656777 9.693757 3.515311 7.000719 30 C 5.097580 8.683622 10.600501 2.593858 8.053822 31 C 6.492595 9.820002 11.739801 1.165709 9.374672 32 H 3.328311 5.018462 6.179461 10.965817 2.149118 33 H 2.987445 2.755531 4.139418 9.532788 2.166739 34 H 4.095851 3.318642 3.923211 11.181739 2.196258 35 H 2.855307 5.356844 7.266753 9.411360 2.857257 36 H 4.095100 5.598028 7.123367 11.143258 2.797718 37 H 3.255030 6.442922 8.073789 10.160501 3.518621 38 H 3.836041 1.961599 4.112375 9.829452 1.955630 39 H 5.348012 3.625469 5.105605 11.682890 2.728630 40 H 7.614089 6.154879 5.998760 15.145127 4.740927 41 H 7.630395 5.393364 6.074322 14.135004 4.724247 42 H 6.426959 3.234635 2.151920 12.903919 4.063310 43 H 3.358671 7.393307 8.678453 7.746415 5.872226 44 H 7.148184 2.103850 2.153610 11.965010 5.030697 45 H 4.116128 8.298161 9.835538 5.634769 7.159512 46 H 2.483393 5.944847 8.070256 5.651173 4.949910 47 H 5.857935 9.721914 11.400508 3.499468 8.963527 48 H 4.868222 7.825123 9.933966 3.499739 7.338101 11 12 13 14 15 11 C 0.000000 12 C 2.561799 0.000000 13 C 2.542219 2.549126 0.000000 14 C 1.539182 3.931574 3.091249 0.000000 15 C 1.512407 2.932315 3.901921 2.501818 0.000000 16 C 3.176346 3.130441 1.395673 3.833614 4.514862 17 C 3.588031 3.660774 1.399134 3.651727 4.951085 18 C 3.695004 4.495897 5.963447 4.307856 2.230915 19 C 4.454952 4.435631 2.456128 4.848838 5.850407 20 C 4.762186 4.831520 2.446734 4.700108 6.201746 21 C 4.964223 2.543955 3.738688 6.206903 5.466714 22 C 3.929377 4.626901 6.235007 4.774963 2.449219 23 C 5.083386 5.113685 2.797784 5.185451 6.550142 24 C 4.966570 5.625713 7.114247 5.368593 3.598104 25 C 5.709663 3.501839 4.357283 6.668184 6.190630 26 C 6.195958 6.739755 8.397995 6.653656 4.744411 27 C 5.260596 5.917727 7.162456 5.416358 4.145563 28 C 7.393101 7.879405 9.515292 7.734011 5.995328 29 C 6.626203 7.186744 8.440510 6.694913 5.532539 30 C 7.585631 8.082513 9.541719 7.759024 6.332638 31 C 8.961266 9.407057 10.846562 9.066966 7.743153 32 H 1.091234 2.833657 2.645066 2.146300 2.103976 33 H 2.799295 1.090338 3.483971 4.167133 2.589117 34 H 2.788216 1.087566 2.837585 4.263704 3.157711 35 H 2.178794 4.220896 3.558010 1.089211 2.780910 36 H 2.179289 4.272322 2.725302 1.091370 3.454457 37 H 2.166124 4.720817 4.033445 1.091920 2.713271 38 H 3.240958 2.429911 2.770493 3.813684 3.780080 39 H 3.785847 3.896722 2.135498 3.677214 4.991355 40 H 5.162153 5.118551 3.429886 5.619435 6.484944 41 H 5.642193 5.734844 3.428740 5.403963 7.056962 42 H 5.157340 2.881383 4.041093 6.484672 5.650206 43 H 4.959722 5.504469 7.232495 5.809589 3.506308 44 H 6.559733 4.485077 5.159580 7.391116 7.028741 45 H 6.377918 6.889096 8.646657 6.963095 4.872419 46 H 4.620813 5.353671 6.342183 4.655076 3.749170 47 H 8.326757 8.763626 10.487075 8.708762 6.886771 48 H 7.089872 7.634360 8.703228 7.018202 6.161615 16 17 18 19 20 16 C 0.000000 17 C 2.368587 0.000000 18 C 6.687352 6.884928 0.000000 19 C 1.385119 2.784634 8.044145 0.000000 20 C 2.755797 1.393041 8.215760 2.425404 0.000000 21 C 3.904670 4.430724 6.843909 4.692852 5.145290 22 C 6.691845 7.346073 1.372848 8.038950 8.606594 23 C 2.362235 2.383259 8.695546 1.384642 1.383727 24 C 7.974257 7.884073 1.474101 9.324975 9.249651 25 C 5.034916 4.493380 7.289986 5.738725 5.254925 26 C 9.174085 9.233979 2.513647 10.539132 10.596709 27 C 8.207315 7.701539 2.493173 9.510504 9.070456 28 C 10.381736 10.245467 3.785715 11.740787 11.622183 29 C 9.535211 8.883087 3.773330 10.823601 10.243696 30 C 10.551821 10.095690 4.284775 11.878102 11.469524 31 C 11.902220 11.322119 5.712915 13.215737 12.687969 32 H 2.756973 3.865734 4.311266 3.984254 4.833721 33 H 4.158020 4.517972 3.668909 5.493599 5.777296 34 H 2.911779 4.132698 4.832437 4.188660 5.131101 35 H 4.563222 3.855024 4.157394 5.575447 4.996328 36 H 3.365507 3.040302 5.375908 4.143314 3.871565 37 H 4.550857 4.656785 4.292981 5.509763 5.597837 38 H 4.062321 2.942044 4.995627 5.124101 4.266147 39 H 3.350848 1.081217 6.697831 3.865814 2.141164 40 H 2.152854 3.866312 8.685428 1.081739 3.410121 41 H 3.837993 2.163876 8.985187 3.400428 1.082249 42 H 3.842831 4.913444 7.108604 4.561482 5.510321 43 H 7.604744 8.381992 2.217497 8.939642 9.628076 44 H 5.923842 5.058293 7.996031 6.529914 5.733267 45 H 9.278585 9.605801 2.744761 10.645080 10.942385 46 H 7.470493 6.764529 2.688113 8.728497 8.120449 47 H 11.299580 11.264775 4.656339 12.667090 12.640237 48 H 9.888000 8.981649 4.638501 11.124050 10.310751 21 22 23 24 25 21 C 0.000000 22 C 6.889387 0.000000 23 C 5.234559 8.879565 0.000000 24 C 7.837444 2.540448 9.866959 0.000000 25 C 2.101773 7.699096 5.807678 7.984731 0.000000 26 C 8.845296 3.024416 11.158567 1.405696 9.067902 27 C 8.050509 3.785288 9.862579 1.404698 7.845377 28 C 9.891471 4.409151 12.279216 2.429895 9.902186 29 C 9.185418 4.965934 11.109884 2.430242 8.791742 30 C 10.052796 5.224408 12.264847 2.810766 9.782249 31 C 11.280388 6.628344 13.544556 4.238914 10.861505 32 H 5.017077 4.211028 4.850060 5.697240 6.111468 33 H 3.177937 3.865682 6.153721 4.704917 3.872774 34 H 2.648209 4.653052 5.121693 6.101103 4.151844 35 H 6.482438 4.918776 5.724447 4.970117 6.615416 36 H 6.260806 5.792536 4.327316 6.439395 6.712526 37 H 7.078170 4.622115 5.946190 5.357991 7.675244 38 H 3.727016 5.726690 5.168044 5.698971 3.200363 39 H 4.792171 7.348965 3.363854 7.530646 4.417373 40 H 5.202152 8.529541 2.161020 10.028800 6.481884 41 H 5.924288 9.478904 2.144714 9.925127 5.722794 42 H 1.078936 6.947300 5.331683 8.215263 3.158369 43 H 7.617555 1.078083 9.844558 2.947877 8.499296 44 H 3.144706 8.518233 6.415202 8.550659 1.079281 45 H 8.965158 2.724507 11.382274 2.165556 9.414976 46 H 7.492089 4.060468 8.980442 2.149575 7.179651 47 H 10.718225 5.062468 13.257371 3.409760 10.790557 48 H 9.538051 5.906487 11.280336 3.410270 8.921895 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385583 2.789694 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404439 1.402690 0.000000 31 C 3.720760 3.721630 2.454761 2.454129 1.428149 32 H 6.814908 6.165240 8.087627 7.546941 8.415469 33 H 5.762097 5.054302 6.876205 6.293365 7.113023 34 H 7.108184 6.593139 8.336319 7.901030 8.694830 35 H 6.318794 4.758823 7.265194 5.952168 7.114603 36 H 7.737799 6.421725 8.806888 7.671444 8.784966 37 H 6.532570 5.544615 7.632129 6.802448 7.756684 38 H 7.009736 5.391872 7.878312 6.474477 7.651080 39 H 8.912380 7.169479 9.817861 8.260734 9.534079 40 H 11.182561 10.322604 12.431955 11.661989 12.659486 41 H 11.299617 9.616106 12.254514 10.714926 11.994977 42 H 9.152527 8.587903 10.277081 9.776557 10.568902 43 H 2.913322 4.327004 4.249570 5.325209 5.300265 44 H 9.631224 8.264562 10.354567 9.091618 10.111981 45 H 1.082575 3.403465 2.127090 3.872072 3.387866 46 H 3.393811 1.081412 3.871094 2.141988 3.395650 47 H 2.144375 3.872410 1.082718 3.408535 2.159463 48 H 3.872487 2.146265 3.408736 1.082864 2.157668 31 32 33 34 35 31 C 0.000000 32 H 9.816799 0.000000 33 H 8.432523 3.254220 0.000000 34 H 10.057414 2.634283 1.772210 0.000000 35 H 8.357576 3.059272 4.296976 4.779674 0.000000 36 H 10.068989 2.486583 4.740660 4.553865 1.773335 37 H 9.067154 2.469490 4.858892 4.900763 1.770944 38 H 8.822639 4.055366 2.623272 3.478003 3.515614 39 H 10.692693 4.329719 4.565358 4.595365 3.563801 40 H 14.023154 4.508591 6.167442 4.669629 6.442309 41 H 13.152949 5.808983 6.629121 6.127404 5.551571 42 H 11.841231 4.985797 3.555579 2.549075 6.915437 43 H 6.633288 5.139117 4.707877 5.433475 5.971591 44 H 11.095538 7.044499 4.770597 5.203206 7.219491 45 H 4.579939 6.842136 5.926711 7.097457 6.788030 46 H 4.593435 5.613747 4.610901 6.123915 3.889036 47 H 2.678529 8.958278 7.741354 9.154745 8.287049 48 H 2.677726 8.078250 6.804848 8.441852 6.156220 36 37 38 39 40 36 H 0.000000 37 H 1.768202 0.000000 38 H 4.038228 4.840985 0.000000 39 H 3.209279 4.737061 2.455777 0.000000 40 H 4.938263 6.150316 6.100557 4.947490 0.000000 41 H 4.540271 6.301709 4.808205 2.486244 4.298412 42 H 6.522530 7.256341 4.553630 5.449710 4.859375 43 H 6.819863 5.576112 6.723143 8.407915 9.360986 44 H 7.409758 8.429142 3.728024 4.821290 7.308164 45 H 8.045937 6.759242 7.508575 9.396073 11.199416 46 H 5.594847 4.921817 4.521328 6.173987 9.594120 47 H 9.790702 8.551153 8.892600 10.865264 13.319120 48 H 7.916940 7.203396 6.582880 8.253582 12.020447 41 42 43 44 45 41 H 0.000000 42 H 6.378420 0.000000 43 H 10.520188 7.600595 0.000000 44 H 6.021536 4.172219 9.319977 0.000000 45 H 11.716793 9.149489 2.245993 10.059033 0.000000 46 H 8.616590 8.093905 4.808060 7.574655 4.298888 47 H 13.295638 11.054805 4.691048 11.248762 2.446168 48 H 10.679373 10.217129 6.346038 9.107988 4.954916 46 47 48 46 H 0.000000 47 H 4.953811 0.000000 48 H 2.469837 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2684448 0.0616011 0.0586937 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 3071.6290943536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000434 0.000156 -0.000203 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1640 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3106 1982. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463539 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000021516 0.000028051 0.000011056 2 9 0.000002224 -0.000004140 -0.000002229 3 9 -0.000001926 0.000016611 0.000004334 4 8 0.000175474 0.000019921 0.000113123 5 7 0.000648487 0.000445227 0.000434238 6 7 -0.000002652 -0.000008264 -0.000010200 7 7 0.000058720 0.000040676 0.000040463 8 7 -0.000032635 -0.000022843 -0.000019010 9 7 -0.016961464 -0.005316136 0.007506250 10 6 -0.000206872 -0.000063281 0.000079163 11 6 -0.000021103 0.000051489 -0.000042547 12 6 -0.000287011 -0.000207069 -0.000169983 13 6 0.000006076 -0.000010415 -0.000007714 14 6 0.000017183 0.000003149 -0.000003559 15 6 0.000025575 -0.000033883 -0.000022080 16 6 0.000001825 -0.000014098 -0.000000867 17 6 -0.000006496 0.000038569 0.000011940 18 6 0.000011790 0.000034118 -0.000025380 19 6 -0.000006291 0.000029331 0.000007206 20 6 0.000011096 -0.000044243 -0.000011858 21 6 -0.000451345 -0.000311100 -0.000294126 22 6 -0.000022035 0.000050202 0.000033397 23 6 -0.000001758 0.000001230 -0.000000161 24 6 -0.000051422 -0.000099526 0.000010004 25 6 -0.000040096 -0.000026415 -0.000021075 26 6 0.000106602 0.000037621 0.000000267 27 6 0.000061051 0.000091445 -0.000060046 28 6 -0.000025915 -0.000092990 0.000250531 29 6 -0.000230590 -0.000010402 -0.000146492 30 6 0.000508900 0.000163862 -0.000219508 31 6 0.016542298 0.005188755 -0.007321494 32 1 0.000033715 -0.000050945 -0.000003596 33 1 0.000026488 -0.000014890 -0.000166449 34 1 0.000119963 0.000078293 0.000089862 35 1 0.000021315 -0.000011455 0.000008926 36 1 0.000004538 0.000030937 -0.000024042 37 1 -0.000032237 -0.000011157 0.000005834 38 1 -0.000127439 -0.000028231 -0.000087788 39 1 -0.000006318 0.000017069 0.000001808 40 1 0.000004207 -0.000017644 -0.000004437 41 1 -0.000001393 0.000007304 0.000001815 42 1 0.000086820 0.000055453 0.000061830 43 1 0.000009776 -0.000045574 -0.000008690 44 1 0.000006191 0.000004625 0.000007952 45 1 0.000007374 0.000023280 -0.000000959 46 1 0.000012295 -0.000020408 -0.000012645 47 1 -0.000011405 0.000007646 -0.000003637 48 1 -0.000003097 0.000000246 0.000010572 ------------------------------------------------------------------- Cartesian Forces: Max 0.016961464 RMS 0.002249351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295453 RMS 0.001197725 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 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)= 0.00315502 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33056 0.00002 0.00000 0.00004 0.00004 3.33060 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57924 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56430 -0.00000 0.00000 -0.00001 -0.00001 2.56430 R5 2.68117 0.00000 0.00000 0.00000 0.00000 2.68117 R6 1.84203 0.00000 0.00000 0.00000 0.00000 1.84203 R7 2.57206 0.00000 0.00000 0.00000 0.00000 2.57206 R8 2.75961 -0.00001 0.00000 -0.00001 -0.00001 2.75959 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50153 0.00000 0.00000 0.00000 0.00000 2.50153 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97152 -0.00000 0.00000 -0.00001 -0.00001 2.97152 R17 2.93569 0.00000 0.00000 0.00001 0.00001 2.93570 R18 2.91819 -0.00000 0.00000 -0.00001 -0.00001 2.91817 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 -0.00000 0.00000 -0.00001 -0.00001 2.85803 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R23 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63246 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61659 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88745 0.00000 0.00000 0.00001 0.00001 1.88746 A3 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A4 1.90553 0.00000 0.00000 0.00000 0.00000 1.90553 A5 2.27023 0.00000 0.00000 0.00000 0.00000 2.27024 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79836 -0.00000 0.00000 -0.00001 -0.00001 1.79836 A8 1.79875 0.00000 0.00000 0.00000 0.00000 1.79875 A9 1.87192 -0.00001 0.00000 -0.00003 -0.00003 1.87189 A10 1.90414 -0.00001 0.00000 -0.00004 -0.00004 1.90410 A11 1.92499 0.00001 0.00000 0.00002 0.00002 1.92501 A12 1.92113 0.00001 0.00000 0.00002 0.00002 1.92115 A13 1.90774 0.00000 0.00000 0.00001 0.00001 1.90775 A14 1.93298 0.00000 0.00000 0.00000 0.00000 1.93299 A15 1.94989 0.00000 0.00000 0.00001 0.00001 1.94990 A16 1.98308 0.00000 0.00000 0.00000 0.00000 1.98308 A17 1.85288 0.00000 0.00000 0.00000 0.00000 1.85288 A18 1.92221 0.00000 0.00000 0.00001 0.00001 1.92222 A19 1.88767 -0.00000 0.00000 -0.00001 -0.00001 1.88766 A20 1.86228 -0.00001 0.00000 -0.00001 -0.00001 1.86226 A21 1.96166 -0.00001 0.00000 -0.00001 -0.00001 1.96165 A22 1.88738 0.00000 0.00000 0.00001 0.00001 1.88739 A23 1.87046 -0.00000 0.00000 -0.00001 -0.00001 1.87045 A24 1.89917 -0.00001 0.00000 -0.00002 -0.00002 1.89916 A25 1.94253 0.00001 0.00000 0.00003 0.00003 1.94256 A26 1.90106 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15178 -0.00000 0.00000 -0.00001 -0.00001 2.15177 A28 2.10886 0.00000 0.00000 0.00001 0.00001 2.10887 A29 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A30 1.93415 0.00000 0.00000 0.00000 0.00000 1.93415 A31 1.93258 -0.00000 0.00000 -0.00001 -0.00001 1.93257 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89940 -0.00000 0.00000 -0.00001 -0.00001 1.89939 A34 1.89493 0.00000 0.00000 0.00001 0.00001 1.89493 A35 1.88789 0.00000 0.00000 0.00000 0.00000 1.88790 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97698 A37 2.10037 0.00000 0.00000 0.00000 0.00000 2.10038 A38 2.20510 -0.00001 0.00000 -0.00002 -0.00002 2.20509 A39 2.08535 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A40 2.03236 0.00000 0.00000 0.00001 0.00001 2.03237 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13618 -0.00000 0.00000 -0.00000 -0.00000 2.13618 A43 2.06449 0.00000 0.00000 0.00001 0.00001 2.06450 A44 2.08248 -0.00000 0.00000 -0.00001 -0.00001 2.08247 A45 1.99609 0.00002 0.00000 0.00005 0.00005 1.99615 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20437 -0.00001 0.00000 -0.00002 -0.00002 2.20435 A48 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11289 0.00000 0.00000 0.00000 0.00000 2.11289 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 A61 2.08214 -0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09414 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99615 0.00000 0.00000 0.00000 0.00000 1.99615 A67 2.12716 -0.00000 0.00000 -0.00000 -0.00000 2.12716 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10197 0.00001 0.00000 0.00002 0.00002 2.10199 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06864 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09717 0.00002 0.00000 0.00006 0.00006 2.09723 A80 2.09306 0.00003 0.00000 0.00007 0.00007 2.09313 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09667 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09791 A84 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00935 0.00000 0.00000 0.00001 0.00001 0.00935 D2 3.11193 0.00002 0.00000 0.00005 0.00005 3.11198 D3 -0.00495 -0.00001 0.00000 -0.00001 -0.00001 -0.00497 D4 3.13658 0.00003 0.00000 0.00007 0.00007 3.13665 D5 -2.77797 -0.00009 0.00000 -0.00023 -0.00023 -2.77821 D6 -0.69755 -0.00009 0.00000 -0.00024 -0.00024 -0.69779 D7 1.42927 -0.00009 0.00000 -0.00024 -0.00024 1.42903 D8 -3.11363 -0.00013 0.00000 -0.00034 -0.00034 -3.11398 D9 -0.00788 0.00002 0.00000 0.00006 0.00006 -0.00782 D10 -0.98484 -0.00005 0.00000 -0.00013 -0.00013 -0.98497 D11 1.11192 -0.00006 0.00000 -0.00016 -0.00016 1.11177 D12 -3.12429 -0.00006 0.00000 -0.00016 -0.00016 -3.12445 D13 2.20099 -0.00024 0.00000 -0.00063 -0.00063 2.20036 D14 -1.98543 -0.00025 0.00000 -0.00065 -0.00065 -1.98609 D15 0.06154 -0.00025 0.00000 -0.00065 -0.00065 0.06088 D16 0.00522 -0.00003 0.00000 -0.00007 -0.00007 0.00515 D17 -3.13831 0.00001 0.00000 0.00002 0.00002 -3.13829 D18 3.10655 0.00015 0.00000 0.00038 0.00038 3.10693 D19 -0.03698 0.00018 0.00000 0.00047 0.00047 -0.03651 D20 -0.01100 0.00000 0.00000 0.00000 0.00000 -0.01100 D21 -3.11080 -0.00002 0.00000 -0.00005 -0.00005 -3.11085 D22 0.00720 -0.00001 0.00000 -0.00001 -0.00001 0.00718 D23 -3.13565 -0.00001 0.00000 -0.00003 -0.00003 -3.13568 D24 0.00822 -0.00001 0.00000 -0.00003 -0.00003 0.00819 D25 -3.13543 -0.00002 0.00000 -0.00004 -0.00004 -3.13547 D26 -0.00018 0.00002 0.00000 0.00005 0.00005 -0.00013 D27 -3.13975 -0.00002 0.00000 -0.00004 -0.00004 -3.13979 D28 -0.00525 -0.00000 0.00000 -0.00001 -0.00001 -0.00526 D29 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-2.15148 D66 0.94570 -0.00001 0.00000 -0.00002 -0.00002 0.94567 D67 -0.10656 -0.00004 0.00000 -0.00010 -0.00010 -0.10665 D68 2.99055 -0.00002 0.00000 -0.00004 -0.00004 2.99050 D69 0.00621 -0.00001 0.00000 -0.00003 -0.00003 0.00617 D70 -3.13493 -0.00002 0.00000 -0.00005 -0.00005 -3.13498 D71 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D72 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00356 D73 3.13518 0.00001 0.00000 0.00002 0.00002 3.13520 D74 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D75 0.00353 -0.00001 0.00000 -0.00001 -0.00001 0.00352 D76 -3.12914 -0.00001 0.00000 -0.00003 -0.00003 -3.12917 D77 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13956 D78 0.00264 -0.00001 0.00000 -0.00001 -0.00001 0.00263 D79 0.00158 0.00001 0.00000 0.00001 0.00001 0.00160 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00164 0.00001 0.00000 0.00003 0.00003 -0.00160 D82 -3.14026 -0.00000 0.00000 -0.00001 -0.00001 -3.14027 D83 3.13095 0.00002 0.00000 0.00005 0.00005 3.13100 D84 -0.00768 0.00000 0.00000 0.00000 0.00000 -0.00767 D85 0.00005 0.00001 0.00000 0.00002 0.00002 0.00007 D86 -3.14148 -0.00003 0.00000 -0.00007 -0.00007 -3.14155 D87 -3.14019 0.00001 0.00000 0.00003 0.00003 -3.14015 D88 0.00147 -0.00002 0.00000 -0.00006 -0.00006 0.00141 D89 -3.10244 -0.00003 0.00000 -0.00008 -0.00008 -3.10252 D90 0.03876 -0.00001 0.00000 -0.00003 -0.00003 0.03873 D91 0.03773 -0.00004 0.00000 -0.00009 -0.00009 0.03764 D92 -3.10425 -0.00002 0.00000 -0.00005 -0.00005 -3.10430 D93 3.14147 0.00001 0.00000 0.00002 0.00002 3.14149 D94 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D95 -0.00074 0.00001 0.00000 0.00004 0.00004 -0.00071 D96 3.14155 0.00001 0.00000 0.00002 0.00002 3.14157 D97 -3.14142 -0.00002 0.00000 -0.00004 -0.00004 -3.14147 D98 -0.00054 -0.00001 0.00000 -0.00003 -0.00003 -0.00057 D99 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D100 3.13811 0.00001 0.00000 0.00002 0.00002 3.13813 D101 -3.14069 0.00001 0.00000 0.00002 0.00002 -3.14068 D102 0.00396 -0.00000 0.00000 -0.00001 -0.00001 0.00395 D103 0.00128 -0.00001 0.00000 -0.00003 -0.00003 0.00126 D104 -3.13725 -0.00002 0.00000 -0.00005 -0.00005 -3.13730 D105 3.14108 -0.00000 0.00000 -0.00001 -0.00001 3.14107 D106 0.00022 -0.00002 0.00000 -0.00006 -0.00006 0.00016 D107 -0.00089 0.00001 0.00000 0.00003 0.00003 -0.00086 D108 3.14143 -0.00000 0.00000 -0.00001 -0.00001 3.14142 D109 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D110 -3.14077 -0.00000 0.00000 -0.00001 -0.00001 -3.14078 D111 3.13776 0.00001 0.00000 0.00003 0.00003 3.13779 D112 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00216 D113 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00004 D114 -3.14095 -0.00001 0.00000 -0.00002 -0.00002 -3.14097 D115 3.14091 0.00001 0.00000 0.00003 0.00003 3.14094 D116 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13991 0.00001 0.00000 0.00002 0.00002 3.13993 D120 -0.00201 0.00001 0.00000 0.00002 0.00002 -0.00199 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D123 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D124 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044589 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.045114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749384 -1.720657 2.547566 2 9 0 -3.586433 -1.147622 1.744600 3 9 0 -7.060721 -1.209554 -1.408197 4 8 0 -0.922471 0.299769 -1.307768 5 7 0 -2.145806 2.078287 0.709670 6 7 0 1.558253 -1.009884 0.215826 7 7 0 -1.846190 2.795777 -0.407455 8 7 0 -3.404758 3.870866 0.815458 9 7 0 8.695282 0.912505 -1.609359 10 6 0 -1.591469 -0.203572 -0.162287 11 6 0 -0.890896 -1.555452 0.230450 12 6 0 -1.457613 0.822609 0.996342 13 6 0 -3.077240 -0.473497 -0.485204 14 6 0 -0.814692 -2.525098 -0.962470 15 6 0 0.480657 -1.372251 0.840892 16 6 0 -3.996299 -0.929089 0.461194 17 6 0 -3.576792 -0.279674 -1.777665 18 6 0 2.665392 -0.969258 1.043945 19 6 0 -5.330103 -1.183590 0.187796 20 6 0 -4.908882 -0.520094 -2.106749 21 6 0 -3.073583 2.740182 1.424405 22 6 0 2.412427 -1.324279 2.345759 23 6 0 -5.758819 -0.968422 -1.111103 24 6 0 3.969564 -0.567679 0.486623 25 6 0 -2.630658 3.856656 -0.300341 26 6 0 5.133880 -0.554766 1.274316 27 6 0 4.069341 -0.186297 -0.861722 28 6 0 6.354008 -0.174325 0.739530 29 6 0 5.285497 0.196066 -1.408355 30 6 0 6.439258 0.205203 -0.610226 31 6 0 7.693876 0.598472 -1.166120 32 1 0 -1.517934 -2.010457 0.998946 33 1 0 -0.400919 1.042313 1.151138 34 1 0 -1.875606 0.431251 1.920963 35 1 0 -0.187550 -2.116702 -1.753852 36 1 0 -1.809724 -2.719377 -1.366515 37 1 0 -0.388044 -3.475839 -0.636354 38 1 0 -1.101290 1.256094 -1.367944 39 1 0 -2.895289 0.061558 -2.544570 40 1 0 -6.001133 -1.534234 0.960407 41 1 0 -5.277782 -0.365807 -3.112418 42 1 0 -3.470698 2.371089 2.357235 43 1 0 3.090919 -1.375572 3.181993 44 1 0 -2.639606 4.636565 -1.046337 45 1 0 5.094430 -0.846403 2.316112 46 1 0 3.180334 -0.192502 -1.477411 47 1 0 7.241720 -0.170484 1.359366 48 1 0 5.346382 0.487993 -2.449332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446621 0.000000 3 F 8.769666 4.691976 0.000000 4 O 4.662705 4.302160 6.321887 0.000000 5 N 5.117808 3.681436 6.281056 2.954611 0.000000 6 N 2.568360 5.368791 8.772915 3.192260 4.847755 7 N 5.988934 4.817694 6.650978 2.809604 1.361077 8 N 7.177899 5.107008 6.642393 4.839688 2.193056 9 N 9.346168 12.897042 15.899536 9.641970 11.147472 10 C 3.889015 2.916733 5.698861 1.418815 2.504890 11 C 2.843736 3.118477 6.393087 2.410178 3.874082 12 C 3.707470 2.995593 6.427000 2.422532 1.460314 13 C 5.039459 2.384480 4.154735 2.432608 2.967641 14 C 3.926043 4.111961 6.398611 2.847933 5.075339 15 C 1.762480 4.172334 7.871294 3.062868 4.338402 16 C 5.244143 1.364872 3.600551 3.753363 3.539827 17 C 6.284891 3.627640 3.624769 2.757168 3.714099 18 C 2.548835 6.293492 10.033345 4.473672 5.704988 19 C 6.543479 2.337801 2.354338 4.885108 4.588240 20 C 7.424283 4.120139 2.365110 4.147531 4.724234 21 C 5.981275 3.934534 6.286599 4.248255 1.345259 22 C 1.721497 6.031494 10.190480 5.206471 5.918760 23 C 7.503894 3.592550 1.356967 5.003724 5.064733 24 C 3.993295 7.681923 11.210243 5.282453 6.666980 25 C 7.116297 5.489816 6.820505 4.072377 2.101857 26 C 4.712141 8.753086 12.503316 6.639034 7.761804 27 C 4.999962 8.144196 11.190352 5.035216 6.798945 28 C 6.088673 10.038418 13.624955 7.573859 8.793291 29 C 6.316601 9.510929 12.425976 6.209649 7.953178 30 C 6.786402 10.387003 13.597343 7.395307 8.885600 31 C 8.209493 11.779920 14.866933 8.622687 10.125600 32 H 2.760967 2.362028 6.095759 3.318532 4.146774 33 H 3.302607 3.910948 7.481582 2.620993 2.076720 34 H 3.451653 2.334711 6.376596 3.369044 2.062272 35 H 4.420056 4.972996 6.941389 2.564846 5.244200 36 H 4.781894 3.912307 5.463907 3.147366 5.238423 37 H 3.809430 4.617275 7.089176 3.871902 5.979116 38 H 5.255213 4.652065 6.449485 0.974759 2.466474 39 H 6.510743 4.509631 4.500878 2.340605 3.901153 40 H 6.937097 2.568113 2.615039 5.856705 5.289303 41 H 8.378411 5.202164 2.606751 4.761143 5.512824 42 H 5.881132 3.573520 6.315675 4.920983 2.134372 43 H 2.450380 6.834112 11.142406 6.250761 6.742759 44 H 8.050817 6.491735 7.338550 4.671691 3.142004 45 H 4.438165 8.704869 12.718100 7.116833 7.972169 46 H 4.944209 7.555312 10.291667 4.135713 6.189310 47 H 6.779770 10.878976 14.604756 8.601672 9.674953 48 H 7.139993 10.002974 12.565900 6.374725 8.284998 6 7 8 9 10 6 N 0.000000 7 N 5.144100 0.000000 8 N 6.986613 2.253990 0.000000 9 N 7.613414 10.775617 12.690257 0.000000 10 C 3.273202 3.020113 4.565638 10.447817 0.000000 11 C 2.509221 4.500301 6.008883 10.068293 1.572459 12 C 3.614233 2.452556 3.621598 10.482320 1.553507 13 C 4.718786 3.494236 4.546700 11.907015 1.544232 14 C 3.052068 5.448279 7.125857 10.132876 2.575492 15 C 1.297393 4.934070 6.525901 8.871522 2.581837 16 C 5.560556 4.387726 4.849226 12.990569 2.588110 17 C 5.556609 3.785612 4.897026 12.330994 2.560614 18 C 1.383180 6.052803 7.766964 6.851324 4.490226 19 C 6.890603 5.322343 5.445038 14.294573 3.880771 20 C 6.888983 4.823140 5.484725 13.688426 3.858283 21 C 6.080918 2.205741 1.326250 12.290253 3.657860 22 C 2.316262 6.533825 7.948019 7.753737 4.855663 23 C 7.436532 5.474759 5.715939 14.584485 4.341896 24 C 2.466434 6.777551 8.613330 5.377406 5.610592 25 C 6.441787 1.323755 1.358102 11.775333 4.193378 26 C 3.756679 7.923122 9.628349 4.811658 6.886035 27 C 2.853939 6.640228 8.668083 4.813072 5.703882 28 C 4.896089 8.796608 10.564225 3.489992 7.996544 29 C 4.240829 7.656452 9.693814 3.490032 7.000361 30 C 5.097353 8.683366 10.600676 2.566746 8.053590 31 C 6.491722 9.819194 11.739459 1.139251 9.373824 32 H 3.328265 5.018526 6.179300 10.938772 2.149118 33 H 2.987419 2.755477 4.139619 9.506737 2.166731 34 H 4.095820 3.318641 3.923188 11.155198 2.196284 35 H 2.855259 5.356895 7.266551 9.386249 2.857295 36 H 4.095051 5.598040 7.122953 11.117765 2.797692 37 H 3.255030 6.442962 8.073562 10.134649 3.518623 38 H 3.836164 1.961642 4.112207 9.805568 1.955635 39 H 5.348066 3.625441 5.104917 11.659334 2.728646 40 H 7.614044 6.154965 5.998106 15.118692 4.740912 41 H 7.630427 5.393354 6.073371 14.111690 4.724246 42 H 6.427049 3.234640 2.151919 12.879147 4.063050 43 H 3.358710 7.393195 8.678676 7.720184 5.872184 44 H 7.148249 2.103849 2.153609 11.944258 5.030612 45 H 4.116124 8.297921 9.835690 5.609743 7.159395 46 H 2.483206 5.944792 8.070418 5.626109 4.949724 47 H 5.857822 9.721650 11.400695 3.478366 8.963356 48 H 4.867918 7.824846 9.934040 3.478634 7.337752 11 12 13 14 15 11 C 0.000000 12 C 2.561822 0.000000 13 C 2.542221 2.549129 0.000000 14 C 1.539181 3.931594 3.091274 0.000000 15 C 1.512402 2.932314 3.901912 2.501820 0.000000 16 C 3.176335 3.130456 1.395673 3.833626 4.514831 17 C 3.588060 3.660746 1.399134 3.651804 4.951107 18 C 3.694940 4.495800 5.963379 4.307821 2.230851 19 C 4.454959 4.435624 2.456126 4.848886 5.850390 20 C 4.762214 4.831489 2.446731 4.700193 6.201765 21 C 4.964084 2.543951 3.738229 6.206685 5.466737 22 C 3.929366 4.626798 6.234951 4.775002 2.449216 23 C 5.083409 5.113658 2.797780 5.185531 6.550148 24 C 4.966427 5.625563 7.114124 5.368470 3.597960 25 C 5.709591 3.501837 4.357044 6.668053 6.190651 26 C 6.195882 6.739600 8.397916 6.653640 4.744325 27 C 5.260359 5.917559 7.162253 5.416079 4.145363 28 C 7.392922 7.879165 9.515141 7.733898 5.995127 29 C 6.625808 7.186421 8.440136 6.694464 5.532198 30 C 7.585368 8.082253 9.541488 7.758763 6.332379 31 C 8.960363 9.406180 10.845723 9.066084 7.742246 32 H 1.091234 2.833709 2.645068 2.146290 2.103961 33 H 2.799309 1.090337 3.483962 4.167130 2.589121 34 H 2.788275 1.087567 2.837628 4.263769 3.157712 35 H 2.178796 4.220921 3.558076 1.089211 2.780900 36 H 2.179281 4.272323 2.725304 1.091369 3.454453 37 H 2.166125 4.720840 4.033445 1.091920 2.713298 38 H 3.240975 2.429964 2.770396 3.813654 3.780173 39 H 3.785901 3.896687 2.135505 3.677324 4.991410 40 H 5.162152 5.118552 3.429884 5.619470 6.484916 41 H 5.642233 5.734800 3.428737 5.404071 7.056998 42 H 5.157162 2.881377 4.040537 6.484401 5.650230 43 H 4.959718 5.504381 7.232444 5.809628 3.506312 44 H 6.559668 4.485076 5.159373 7.390992 7.028765 45 H 6.377842 6.888879 8.646538 6.963105 4.872339 46 H 4.620534 5.353546 6.341976 4.654718 3.748945 47 H 8.326586 8.763356 10.486905 8.708668 6.886583 48 H 7.089466 7.634067 8.702854 7.017713 6.161279 16 17 18 19 20 16 C 0.000000 17 C 2.368589 0.000000 18 C 6.687252 6.884901 0.000000 19 C 1.385118 2.784636 8.044058 0.000000 20 C 2.755797 1.393040 8.215731 2.425405 0.000000 21 C 3.904194 4.430124 6.844014 4.692235 5.144586 22 C 6.691750 7.346058 1.372862 8.038866 8.606573 23 C 2.362233 2.383259 8.695491 1.384642 1.383728 24 C 7.974098 7.883999 1.474022 9.324830 9.249576 25 C 5.034706 4.492981 7.290041 5.738411 5.254460 26 C 9.173955 9.233963 2.513625 10.539017 10.596691 27 C 8.207094 7.701365 2.493125 9.510290 9.070281 28 C 10.381521 10.245396 3.785562 11.740591 11.622114 29 C 9.534827 8.882730 3.773156 10.823221 10.243339 30 C 10.551560 10.095508 4.284590 11.877855 11.469347 31 C 11.901335 11.321355 5.712077 13.214873 12.687217 32 H 2.756960 3.865757 4.311187 3.984258 4.833742 33 H 4.158029 4.517931 3.668810 5.493590 5.777255 34 H 2.911836 4.132710 4.832312 4.188691 5.131110 35 H 4.563269 3.855153 4.157351 5.575532 4.996466 36 H 3.365526 3.040350 5.375863 4.143380 3.871637 37 H 4.550830 4.656842 4.292997 5.509771 5.597898 38 H 4.062246 2.941864 4.995728 5.123987 4.265962 39 H 3.350854 1.081217 6.697850 3.865816 2.141159 40 H 2.152853 3.866314 8.685323 1.081739 3.410123 41 H 3.837993 2.163875 8.985183 3.400429 1.082249 42 H 3.842187 4.912758 7.108745 4.560657 5.509488 43 H 7.604653 8.381978 2.217524 8.939557 9.628055 44 H 5.923662 5.057921 7.996095 6.529629 5.732819 45 H 9.278411 9.605742 2.744764 10.644920 10.942323 46 H 7.470261 6.764355 2.688076 8.728270 8.120271 47 H 11.299348 11.264683 4.656212 12.666874 12.640147 48 H 9.887617 8.981285 4.638348 11.123667 10.310385 21 22 23 24 25 21 C 0.000000 22 C 6.889488 0.000000 23 C 5.233836 8.879516 0.000000 24 C 7.837557 2.540376 9.866852 0.000000 25 C 2.101772 7.699133 5.807246 7.984797 0.000000 26 C 8.845431 3.024310 11.158505 1.405794 9.067979 27 C 8.050591 3.785275 9.862385 1.404793 7.845419 28 C 9.891556 4.408904 12.279088 2.429868 9.902240 29 C 9.185384 4.965819 11.109515 2.430211 8.791651 30 C 10.052860 5.224226 12.264639 2.810660 9.782255 31 C 11.279890 6.627516 13.543751 4.238156 10.861001 32 H 5.016935 4.210995 4.850078 5.697080 6.111409 33 H 3.178139 3.865591 6.153689 4.704760 3.872861 34 H 2.648185 4.652909 5.121705 6.100918 4.151830 35 H 6.482271 4.918803 5.724572 4.969990 6.615321 36 H 6.260460 5.792567 4.327405 6.439263 6.712293 37 H 7.077978 4.622213 5.946239 5.357913 7.675136 38 H 3.726885 5.726790 5.167883 5.699046 3.200260 39 H 4.791615 7.348994 3.363851 7.530622 4.416940 40 H 5.201584 8.529436 2.161021 10.028635 6.481611 41 H 5.923548 9.478907 2.144715 9.925083 5.722258 42 H 1.078936 6.947448 5.330779 8.215415 3.158368 43 H 7.617718 1.078086 9.844507 2.947834 8.499371 44 H 3.144705 8.518275 6.414793 8.550745 1.079281 45 H 8.965220 2.724406 11.382167 2.165650 9.414966 46 H 7.492172 4.060447 8.980239 2.149667 7.179749 47 H 10.718288 5.062242 13.257223 3.409758 10.790567 48 H 9.538029 5.906380 11.279960 3.410264 8.921840 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385440 2.789956 0.000000 29 C 2.789885 1.387099 2.427409 0.000000 30 C 2.415173 2.415167 1.404688 1.402947 0.000000 31 C 3.720116 3.720991 2.454376 2.453752 1.427496 32 H 6.814799 6.165005 8.087406 7.546556 8.415194 33 H 5.761929 5.054137 6.875948 6.293048 7.112747 34 H 7.107972 6.592957 8.336009 7.900700 8.694537 35 H 6.318786 4.758516 7.265105 5.951680 7.114331 36 H 7.737775 6.421426 8.806772 7.670966 8.784694 37 H 6.532609 5.544381 7.632058 6.802054 7.756469 38 H 7.009857 5.391862 7.878389 6.474283 7.651038 39 H 8.912423 7.169342 9.817863 8.260407 9.533944 40 H 11.182415 10.322380 12.431719 11.661603 12.659221 41 H 11.299639 9.615953 12.254497 10.714588 11.994835 42 H 9.152710 8.588021 10.277205 9.776571 10.569017 43 H 2.913185 4.327045 4.249279 5.325177 5.300108 44 H 9.631325 8.264626 10.354664 9.091553 10.112019 45 H 1.082566 3.403701 2.126932 3.872325 3.387904 46 H 3.394050 1.081408 3.871351 2.141837 3.395698 47 H 2.144271 3.872657 1.082703 3.409024 2.159717 48 H 3.872732 2.146160 3.409224 1.082849 2.157930 31 32 33 34 35 31 C 0.000000 32 H 9.815878 0.000000 33 H 8.431629 3.254273 0.000000 34 H 10.056491 2.634385 1.772210 0.000000 35 H 8.356702 3.059266 4.296960 4.779735 0.000000 36 H 10.068103 2.486588 4.740635 4.553934 1.773330 37 H 9.066317 2.469454 4.858909 4.900823 1.770947 38 H 8.822026 4.055381 2.623356 3.478051 3.515622 39 H 10.691997 4.329765 4.565306 4.595368 3.563973 40 H 14.022262 4.508587 6.167445 4.669666 6.442378 41 H 13.152256 5.809015 6.629065 6.127400 5.551739 42 H 11.840773 4.985598 3.555821 2.549044 6.915228 43 H 6.632507 5.139094 4.707809 5.433339 5.971616 44 H 11.095107 7.044447 4.770667 5.203194 7.219402 45 H 4.579380 6.842024 5.926489 7.097178 6.788047 46 H 4.592886 5.613468 4.610792 6.123768 3.888651 47 H 2.678398 8.958065 7.741070 9.154404 8.286974 48 H 2.677605 8.077853 6.804566 8.441552 6.155690 36 37 38 39 40 36 H 0.000000 37 H 1.768203 0.000000 38 H 4.038100 4.840985 0.000000 39 H 3.209340 4.737166 2.455564 0.000000 40 H 4.938324 6.150305 6.100460 4.947492 0.000000 41 H 4.540363 6.301803 4.807997 2.486236 4.298413 42 H 6.522116 7.256094 4.553490 5.449102 4.858578 43 H 6.819900 5.576207 6.723259 8.407945 9.360878 44 H 7.409528 8.429040 3.727926 4.820867 7.307916 45 H 8.045938 6.759328 7.508643 9.396075 11.199222 46 H 5.594468 4.921484 4.521362 6.173861 9.593880 47 H 9.790604 8.551115 8.892647 10.865243 13.318865 48 H 7.916411 7.202950 6.582694 8.253245 12.020059 41 42 43 44 45 41 H 0.000000 42 H 6.377559 0.000000 43 H 10.520189 7.600823 0.000000 44 H 6.020996 4.172217 9.320058 0.000000 45 H 11.716770 9.149610 2.245847 10.059041 0.000000 46 H 8.616438 8.093994 4.808086 7.574788 4.299089 47 H 13.295598 11.054920 4.690774 11.248810 2.446035 48 H 10.679023 10.217144 6.346007 9.107966 4.955154 46 47 48 46 H 0.000000 47 H 4.954053 0.000000 48 H 2.469710 4.304890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2685843 0.0616498 0.0587390 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 3072.5359395615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000413 -0.000157 0.000227 Rot= 1.000000 0.000006 0.000010 0.000011 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 719. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3509 3138. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3316 2889. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408719 A.U. after 12 cycles NFock= 12 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 -0.000066596 0.000015280 -0.000009628 2 9 0.000000042 -0.000003663 -0.000001465 3 9 -0.000006154 0.000014697 0.000003008 4 8 0.000166577 0.000026227 0.000103156 5 7 0.000637147 0.000442292 0.000429234 6 7 0.000013368 -0.000013095 0.000013949 7 7 0.000056296 0.000041229 0.000043307 8 7 -0.000033613 -0.000018199 -0.000020980 9 7 0.037814117 0.011859211 -0.016739401 10 6 -0.000200495 -0.000071370 0.000079544 11 6 -0.000016591 0.000047349 -0.000034771 12 6 -0.000282281 -0.000209498 -0.000166379 13 6 0.000006858 -0.000005141 -0.000008792 14 6 0.000009308 0.000009399 -0.000004040 15 6 -0.000033307 -0.000055806 0.000035055 16 6 0.000004296 -0.000013910 -0.000001796 17 6 -0.000007113 0.000037735 0.000013157 18 6 -0.000040004 -0.000000056 0.000073550 19 6 -0.000007142 0.000027423 0.000006528 20 6 0.000008773 -0.000041955 -0.000011061 21 6 -0.000441896 -0.000310448 -0.000292718 22 6 0.000011129 0.000071077 -0.000035209 23 6 0.000001516 0.000002173 0.000000171 24 6 0.000163786 -0.000026280 -0.000090922 25 6 -0.000040962 -0.000024447 -0.000020254 26 6 -0.000246838 -0.000035549 0.000009544 27 6 -0.000170729 -0.000021773 0.000180354 28 6 0.000069684 0.000149014 -0.000576744 29 6 0.000517732 0.000009749 0.000320367 30 6 -0.001137617 -0.000346821 0.000492126 31 6 -0.036880559 -0.011563291 0.016325773 32 1 0.000031633 -0.000050038 -0.000004410 33 1 0.000025156 -0.000016529 -0.000165963 34 1 0.000120956 0.000076448 0.000088375 35 1 0.000021984 -0.000012168 0.000009066 36 1 0.000002536 0.000027793 -0.000027801 37 1 -0.000031430 -0.000010836 0.000006779 38 1 -0.000122193 -0.000030803 -0.000084681 39 1 -0.000005366 0.000015721 0.000001840 40 1 0.000003771 -0.000017086 -0.000004316 41 1 -0.000001732 0.000006766 0.000001491 42 1 0.000085825 0.000054506 0.000060784 43 1 0.000008263 -0.000042376 -0.000016074 44 1 0.000005881 0.000004785 0.000007907 45 1 -0.000027607 0.000010725 0.000016755 46 1 -0.000012435 -0.000028459 0.000005785 47 1 0.000020963 0.000009113 0.000012701 48 1 0.000005059 0.000010885 -0.000022899 ------------------------------------------------------------------- Cartesian Forces: Max 0.037814117 RMS 0.005010597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019942 RMS 0.002669451 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 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)= 0.00315819 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33060 -0.00004 0.00000 -0.00004 -0.00004 3.33056 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57923 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56430 0.00000 0.00000 0.00000 0.00000 2.56430 R5 2.68117 0.00001 0.00000 0.00001 0.00001 2.68118 R6 1.84203 -0.00000 0.00000 -0.00000 -0.00000 1.84202 R7 2.57206 0.00000 0.00000 0.00000 0.00000 2.57206 R8 2.75959 0.00000 0.00000 0.00000 0.00000 2.75960 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50153 0.00000 0.00000 0.00000 0.00000 2.50154 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97152 -0.00000 0.00000 -0.00000 -0.00000 2.97151 R17 2.93570 0.00000 0.00000 0.00000 0.00000 2.93571 R18 2.91817 -0.00000 0.00000 -0.00000 -0.00000 2.91817 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 0.00001 0.00000 0.00001 0.00001 2.85804 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R23 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R30 2.63246 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61659 0.00000 0.00000 0.00000 0.00000 2.61660 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61487 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88746 0.00000 0.00000 0.00000 0.00000 1.88746 A3 2.10675 0.00001 0.00000 0.00001 0.00001 2.10676 A4 1.90553 -0.00000 0.00000 -0.00000 -0.00000 1.90553 A5 2.27024 -0.00000 0.00000 -0.00000 -0.00000 2.27023 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79836 0.00000 0.00000 0.00000 0.00000 1.79836 A8 1.79875 -0.00000 0.00000 -0.00000 -0.00000 1.79874 A9 1.87189 -0.00001 0.00000 -0.00001 -0.00001 1.87189 A10 1.90410 -0.00001 0.00000 -0.00001 -0.00001 1.90409 A11 1.92501 0.00000 0.00000 0.00000 0.00000 1.92501 A12 1.92115 0.00000 0.00000 0.00000 0.00000 1.92116 A13 1.90775 0.00001 0.00000 0.00001 0.00001 1.90776 A14 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A15 1.94990 -0.00000 0.00000 -0.00000 -0.00000 1.94990 A16 1.98308 0.00000 0.00000 0.00000 0.00000 1.98308 A17 1.85288 0.00000 0.00000 0.00000 0.00000 1.85288 A18 1.92222 0.00001 0.00000 0.00001 0.00001 1.92223 A19 1.88766 -0.00000 0.00000 -0.00000 -0.00000 1.88765 A20 1.86226 -0.00001 0.00000 -0.00001 -0.00001 1.86225 A21 1.96165 0.00000 0.00000 0.00000 0.00000 1.96165 A22 1.88739 0.00000 0.00000 0.00000 0.00000 1.88739 A23 1.87045 -0.00000 0.00000 -0.00000 -0.00000 1.87045 A24 1.89916 -0.00001 0.00000 -0.00001 -0.00001 1.89915 A25 1.94256 0.00001 0.00000 0.00001 0.00001 1.94257 A26 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A27 2.15177 -0.00000 0.00000 -0.00000 -0.00000 2.15177 A28 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A29 2.02250 -0.00000 0.00000 -0.00000 -0.00000 2.02250 A30 1.93415 0.00000 0.00000 0.00000 0.00000 1.93415 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93258 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89939 -0.00000 0.00000 -0.00001 -0.00001 1.89938 A34 1.89493 0.00000 0.00000 0.00000 0.00000 1.89494 A35 1.88790 0.00000 0.00000 0.00000 0.00000 1.88790 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A38 2.20509 0.00001 0.00000 0.00001 0.00001 2.20510 A39 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A40 2.03237 -0.00000 0.00000 -0.00000 -0.00000 2.03236 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13618 0.00000 0.00000 0.00000 0.00000 2.13618 A43 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 A44 2.08247 -0.00000 0.00000 -0.00000 -0.00000 2.08247 A45 1.99615 -0.00004 0.00000 -0.00005 -0.00005 1.99609 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20435 0.00002 0.00000 0.00002 0.00002 2.20437 A48 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 A49 2.11289 -0.00000 0.00000 -0.00000 -0.00000 2.11289 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10143 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99615 0.00000 0.00000 0.00000 0.00000 1.99615 A67 2.12716 -0.00000 0.00000 -0.00000 -0.00000 2.12716 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10197 A71 2.06864 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09723 -0.00005 0.00000 -0.00006 -0.00006 2.09717 A80 2.09313 -0.00006 0.00000 -0.00007 -0.00007 2.09306 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09667 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09791 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 D1 0.00935 0.00000 0.00000 0.00000 0.00000 0.00936 D2 3.11198 0.00002 0.00000 0.00002 0.00002 3.11201 D3 -0.00497 -0.00001 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13665 0.00002 0.00000 0.00003 0.00003 3.13668 D5 -2.77821 -0.00008 0.00000 -0.00010 -0.00010 -2.77831 D6 -0.69779 -0.00009 0.00000 -0.00011 -0.00011 -0.69789 D7 1.42903 -0.00009 0.00000 -0.00011 -0.00011 1.42892 D8 -3.11398 -0.00013 0.00000 -0.00015 -0.00015 -3.11413 D9 -0.00782 0.00002 0.00000 0.00003 0.00003 -0.00779 D10 -0.98497 -0.00005 0.00000 -0.00006 -0.00006 -0.98503 D11 1.11177 -0.00006 0.00000 -0.00007 -0.00007 1.11169 D12 -3.12445 -0.00006 0.00000 -0.00007 -0.00007 -3.12452 D13 2.20036 -0.00024 0.00000 -0.00028 -0.00028 2.20008 D14 -1.98609 -0.00025 0.00000 -0.00029 -0.00029 -1.98638 D15 0.06088 -0.00025 0.00000 -0.00029 -0.00029 0.06059 D16 0.00515 -0.00003 0.00000 -0.00003 -0.00003 0.00512 D17 -3.13829 0.00001 0.00000 0.00001 0.00001 -3.13828 D18 3.10693 0.00015 0.00000 0.00017 0.00017 3.10710 D19 -0.03651 0.00018 0.00000 0.00021 0.00021 -0.03630 D20 -0.01100 0.00000 0.00000 0.00000 0.00000 -0.01100 D21 -3.11085 -0.00002 0.00000 -0.00002 -0.00002 -3.11087 D22 0.00718 -0.00001 0.00000 -0.00001 -0.00001 0.00718 D23 -3.13568 -0.00001 0.00000 -0.00001 -0.00001 -3.13569 D24 0.00819 -0.00001 0.00000 -0.00001 -0.00001 0.00818 D25 -3.13547 -0.00002 0.00000 -0.00002 -0.00002 -3.13549 D26 -0.00013 0.00002 0.00000 0.00002 0.00002 -0.00011 D27 -3.13979 -0.00002 0.00000 -0.00002 -0.00002 -3.13981 D28 -0.00526 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.92304 -0.00000 0.00000 -0.00000 -0.00000 -0.92304 D31 1.26484 0.00001 0.00000 0.00001 0.00001 1.26485 D32 -2.97709 0.00000 0.00000 0.00000 0.00000 -2.97708 D33 -2.99246 0.00001 0.00000 0.00002 0.00002 -2.99245 D34 -0.80458 0.00002 0.00000 0.00003 0.00003 -0.80455 D35 1.23668 0.00002 0.00000 0.00002 0.00002 1.23670 D36 1.16400 0.00000 0.00000 0.00000 0.00000 1.16400 D37 -2.93130 0.00001 0.00000 0.00002 0.00002 -2.93129 D38 -0.89005 0.00001 0.00000 0.00001 0.00001 -0.89004 D39 1.13859 0.00001 0.00000 0.00001 0.00001 1.13860 D40 -0.95132 0.00001 0.00000 0.00001 0.00001 -0.95131 D41 -3.04634 0.00001 0.00000 0.00001 0.00001 -3.04633 D42 -3.09506 -0.00000 0.00000 -0.00000 -0.00000 -3.09506 D43 1.09821 -0.00000 0.00000 -0.00000 -0.00000 1.09821 D44 -0.99681 0.00000 0.00000 0.00000 0.00000 -0.99681 D45 -0.98340 0.00001 0.00000 0.00001 0.00001 -0.98338 D46 -3.07331 0.00001 0.00000 0.00002 0.00002 -3.07329 D47 1.11485 0.00001 0.00000 0.00002 0.00002 1.11487 D48 -3.10129 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0.00000 -0.00767 D85 0.00007 0.00001 0.00000 0.00001 0.00001 0.00008 D86 -3.14155 -0.00003 0.00000 -0.00003 -0.00003 -3.14158 D87 -3.14015 0.00001 0.00000 0.00002 0.00002 -3.14014 D88 0.00141 -0.00002 0.00000 -0.00002 -0.00002 0.00139 D89 -3.10252 -0.00003 0.00000 -0.00003 -0.00003 -3.10255 D90 0.03873 -0.00001 0.00000 -0.00001 -0.00001 0.03871 D91 0.03764 -0.00003 0.00000 -0.00004 -0.00004 0.03760 D92 -3.10430 -0.00002 0.00000 -0.00002 -0.00002 -3.10432 D93 3.14149 0.00001 0.00000 0.00001 0.00001 3.14150 D94 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D95 -0.00071 0.00001 0.00000 0.00002 0.00002 -0.00069 D96 3.14157 0.00001 0.00000 0.00001 0.00001 3.14158 D97 -3.14147 -0.00002 0.00000 -0.00002 -0.00002 -3.14148 D98 -0.00057 -0.00001 0.00000 -0.00001 -0.00001 -0.00058 D99 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00276 D100 3.13813 0.00001 0.00000 0.00001 0.00001 3.13814 D101 -3.14068 0.00000 0.00000 0.00001 0.00001 -3.14067 D102 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D103 0.00126 -0.00001 0.00000 -0.00001 -0.00001 0.00124 D104 -3.13730 -0.00002 0.00000 -0.00002 -0.00002 -3.13732 D105 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D106 0.00016 -0.00002 0.00000 -0.00002 -0.00002 0.00014 D107 -0.00086 0.00001 0.00000 0.00001 0.00001 -0.00085 D108 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D109 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D110 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D111 3.13779 0.00001 0.00000 0.00001 0.00001 3.13780 D112 -0.00216 0.00000 0.00000 0.00001 0.00001 -0.00216 D113 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 D114 -3.14097 -0.00001 0.00000 -0.00001 -0.00001 -3.14098 D115 3.14094 0.00001 0.00000 0.00001 0.00001 3.14095 D116 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00006 D117 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13993 0.00001 0.00000 0.00001 0.00001 3.13994 D120 -0.00199 0.00001 0.00000 0.00001 0.00001 -0.00198 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D123 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D124 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044842 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.937597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748569 -1.720826 2.547851 2 9 0 -3.587137 -1.147648 1.744624 3 9 0 -7.061283 -1.209262 -1.408339 4 8 0 -0.922925 0.299644 -1.307579 5 7 0 -2.146279 2.078228 0.709784 6 7 0 1.557680 -1.010146 0.216180 7 7 0 -1.846534 2.795741 -0.407291 8 7 0 -3.405422 3.870691 0.815339 9 7 0 8.719011 0.919333 -1.619091 10 6 0 -1.592021 -0.203666 -0.162138 11 6 0 -0.891537 -1.555582 0.230631 12 6 0 -1.458165 0.822513 0.996494 13 6 0 -3.077789 -0.473504 -0.485139 14 6 0 -0.815313 -2.525222 -0.962292 15 6 0 0.479988 -1.372454 0.841171 16 6 0 -3.996925 -0.929059 0.461203 17 6 0 -3.577268 -0.279617 -1.777619 18 6 0 2.664790 -0.969542 1.044360 19 6 0 -5.330734 -1.183461 0.187735 20 6 0 -4.909357 -0.519949 -2.106775 21 6 0 -3.074263 2.740029 1.424338 22 6 0 2.411678 -1.324515 2.346144 23 6 0 -5.759374 -0.968237 -1.111180 24 6 0 3.969098 -0.568032 0.487096 25 6 0 -2.631116 3.856552 -0.300317 26 6 0 5.133306 -0.555100 1.274772 27 6 0 4.069113 -0.186722 -0.861153 28 6 0 6.353578 -0.174684 0.739929 29 6 0 5.285518 0.195578 -1.407638 30 6 0 6.439025 0.204718 -0.609591 31 6 0 7.694290 0.598081 -1.165637 32 1 0 -1.518642 -2.010565 0.999085 33 1 0 -0.401465 1.042157 1.151327 34 1 0 -1.876216 0.431190 1.921103 35 1 0 -0.188086 -2.116865 -1.753626 36 1 0 -1.810330 -2.719428 -1.366417 37 1 0 -0.388759 -3.475996 -0.636150 38 1 0 -1.101762 1.255959 -1.367817 39 1 0 -2.895711 0.061600 -2.544484 40 1 0 -6.001825 -1.534081 0.960305 41 1 0 -5.278200 -0.365609 -3.112457 42 1 0 -3.471506 2.370904 2.357101 43 1 0 3.090104 -1.375845 3.182425 44 1 0 -2.639991 4.636466 -1.046309 45 1 0 5.093788 -0.846666 2.316596 46 1 0 3.180195 -0.192907 -1.476978 47 1 0 7.241256 -0.170839 1.359842 48 1 0 5.346547 0.487460 -2.448634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446578 0.000000 3 F 8.769659 4.691978 0.000000 4 O 4.662674 4.302165 6.321898 0.000000 5 N 5.117758 3.681472 6.281026 2.954608 0.000000 6 N 2.568349 5.368817 8.772982 3.192301 4.847784 7 N 5.988890 4.817754 6.650996 2.809639 1.361077 8 N 7.177904 5.106889 6.641987 4.839623 2.193059 9 N 9.373463 12.923942 15.924604 9.666849 11.172343 10 C 3.888982 2.916733 5.698865 1.418818 2.504893 11 C 2.843723 3.118468 6.393115 2.410174 3.874085 12 C 3.707420 2.995623 6.426994 2.422524 1.460316 13 C 5.039430 2.384481 4.154739 2.432613 2.967640 14 C 3.926052 4.111948 6.398659 2.847924 5.075338 15 C 1.762457 4.172322 7.871320 3.062874 4.338404 16 C 5.244111 1.364872 3.600554 3.753369 3.539838 17 C 6.284874 3.627640 3.624771 2.757176 3.714073 18 C 2.548885 6.293543 10.033428 4.473717 5.705018 19 C 6.543457 2.337801 2.354340 4.885115 4.588235 20 C 7.424270 4.120139 2.365111 4.147541 4.724206 21 C 5.981266 3.934419 6.286277 4.248188 1.345258 22 C 1.721535 6.031492 10.190506 5.206453 5.918725 23 C 7.503880 3.592550 1.356968 5.003732 5.064712 24 C 3.993427 7.682059 11.210404 5.282576 6.667093 25 C 7.116283 5.489789 6.820305 4.072357 2.101859 26 C 4.712278 8.753171 12.503399 6.639055 7.761829 27 C 5.000080 8.144423 11.190653 5.035503 6.799187 28 C 6.088947 10.038620 13.625120 7.573953 8.793412 29 C 6.316835 9.511311 12.426467 6.210121 7.953582 30 C 6.786638 10.387259 13.597634 7.395573 8.885845 31 C 8.210381 11.780822 14.867828 8.623549 10.126443 32 H 2.760955 2.362017 6.095788 3.318530 4.146787 33 H 3.302565 3.910979 7.481574 2.620965 2.076723 34 H 3.451592 2.334765 6.376612 3.369043 2.062270 35 H 4.420054 4.972996 6.941455 2.564851 5.244208 36 H 4.781910 3.912302 5.463960 3.147340 5.238413 37 H 3.809462 4.617241 7.089212 3.871900 5.979115 38 H 5.255229 4.652065 6.449407 0.974757 2.466489 39 H 6.510736 4.509633 4.500878 2.340616 3.901114 40 H 6.937074 2.568112 2.615039 5.856711 5.289306 41 H 8.378404 5.202164 2.606751 4.761153 5.512785 42 H 5.881129 3.573332 6.315268 4.920900 2.134370 43 H 2.450405 6.834098 11.142419 6.250743 6.742721 44 H 8.050807 6.491715 7.338353 4.671681 3.142005 45 H 4.438307 8.704954 12.718190 7.116846 7.972166 46 H 4.944350 7.555597 10.292014 4.136048 6.189613 47 H 6.780030 10.879168 14.604922 8.601763 9.675055 48 H 7.140224 10.003384 12.566436 6.375230 8.285445 6 7 8 9 10 6 N 0.000000 7 N 5.144139 0.000000 8 N 6.986698 2.253990 0.000000 9 N 7.640404 10.799079 12.713726 0.000000 10 C 3.273248 3.020152 4.565553 10.473835 0.000000 11 C 2.509257 4.500330 6.008822 10.095014 1.572457 12 C 3.614257 2.452564 3.621604 10.508357 1.553509 13 C 4.718835 3.494283 4.546496 11.932742 1.544231 14 C 3.052105 5.448311 7.125752 10.158725 2.575489 15 C 1.297421 4.934087 6.525921 8.898690 2.581844 16 C 5.560597 4.387778 4.849009 13.016881 2.588109 17 C 5.556671 3.785640 4.896736 12.355610 2.560616 18 C 1.383193 6.052825 7.767096 6.878621 4.490283 19 C 6.890653 5.322383 5.444738 14.320674 3.880771 20 C 6.889048 4.823166 5.484368 13.712833 3.858285 21 C 6.080983 2.205739 1.326252 12.314979 3.657770 22 C 2.316223 6.533781 7.948093 7.780771 4.855656 23 C 7.436593 5.474788 5.715574 14.609741 4.341898 24 C 2.466536 6.777646 8.613568 5.404623 5.610732 25 C 6.441858 1.323757 1.358101 11.797958 4.193350 26 C 3.756699 7.923108 9.628529 4.837942 6.886090 27 C 2.854115 6.640479 8.668442 4.839357 5.704152 28 C 4.896218 8.796669 10.564508 3.515270 7.996694 29 C 4.241148 7.656874 9.694355 3.515310 7.000801 30 C 5.097580 8.683595 10.601081 2.593858 8.053862 31 C 6.492595 9.819986 11.740436 1.165709 9.374720 32 H 3.328293 5.018564 6.179229 10.965797 2.149118 33 H 2.987423 2.755462 4.139716 9.532753 2.166723 34 H 4.095834 3.318644 3.923181 11.181686 2.196293 35 H 2.855286 5.356936 7.266475 9.411321 2.857306 36 H 4.095088 5.598064 7.122784 11.143224 2.797678 37 H 3.255074 6.442994 8.073469 10.160540 3.518618 38 H 3.836262 1.961689 4.112158 9.829753 1.955638 39 H 5.348139 3.625450 5.104644 11.683057 2.728652 40 H 7.614088 6.155007 5.997824 15.145149 4.740912 41 H 7.630498 5.393366 6.072983 14.135174 4.724248 42 H 6.427111 3.234638 2.151920 12.904491 4.062935 43 H 3.358671 7.393145 8.678773 7.746418 5.872172 44 H 7.148325 2.103850 2.153608 11.965454 5.030594 45 H 4.116131 8.297877 9.835843 5.634769 7.159443 46 H 2.483389 5.945104 8.070805 5.651173 4.950048 47 H 5.857938 9.721691 11.400973 3.499468 8.963497 48 H 4.868220 7.825321 9.934623 3.499739 7.338218 11 12 13 14 15 11 C 0.000000 12 C 2.561825 0.000000 13 C 2.542227 2.549133 0.000000 14 C 1.539181 3.931594 3.091281 0.000000 15 C 1.512407 2.932310 3.901921 2.501831 0.000000 16 C 3.176339 3.130470 1.395673 3.833631 4.514833 17 C 3.588078 3.660736 1.399134 3.651834 4.951129 18 C 3.695004 4.495833 5.963441 4.307889 2.230915 19 C 4.454973 4.435630 2.456127 4.848908 5.850401 20 C 4.762235 4.831481 2.446733 4.700229 6.201789 21 C 4.964020 2.543951 3.738035 6.206587 5.466744 22 C 3.929379 4.626767 6.234953 4.775031 2.449218 23 C 5.083431 5.113656 2.797782 5.185567 6.550168 24 C 4.966569 5.625681 7.114267 5.368605 3.598104 25 C 5.709574 3.501846 4.356956 6.668013 6.190676 26 C 6.195960 6.739640 8.397977 6.653714 4.744412 27 C 5.260591 5.917788 7.162530 5.416312 4.145563 28 C 7.393102 7.879312 9.515292 7.734054 5.995329 29 C 6.626198 7.186805 8.440591 6.694866 5.532539 30 C 7.585629 8.082499 9.541762 7.759021 6.332638 31 C 8.961263 9.407051 10.846615 9.066957 7.743154 32 H 1.091234 2.833725 2.645074 2.146286 2.103959 33 H 2.799303 1.090335 3.483957 4.167115 2.589112 34 H 2.788288 1.087567 2.837649 4.263784 3.157702 35 H 2.178798 4.220925 3.558100 1.089211 2.780907 36 H 2.179284 4.272319 2.725303 1.091371 3.454466 37 H 2.166123 4.720841 4.033441 1.091920 2.713317 38 H 3.240986 2.429992 2.770351 3.813638 3.780227 39 H 3.785928 3.896671 2.135506 3.677367 4.991444 40 H 5.162163 5.118563 3.429886 5.619488 6.484922 41 H 5.642259 5.734787 3.428739 5.404118 7.057028 42 H 5.157073 2.881373 4.040297 6.484272 5.650228 43 H 4.959723 5.504346 7.232437 5.809650 3.506307 44 H 6.559658 4.485085 5.159300 7.390959 7.028795 45 H 6.377925 6.888899 8.646597 6.963199 4.872421 46 H 4.620803 5.353833 6.342306 4.654964 3.749169 47 H 8.326761 8.763486 10.487051 8.708830 6.886773 48 H 7.089864 7.634479 8.703344 7.018118 6.161615 16 17 18 19 20 16 C 0.000000 17 C 2.368589 0.000000 18 C 6.687313 6.884973 0.000000 19 C 1.385119 2.784636 8.044126 0.000000 20 C 2.755797 1.393041 8.215807 2.425404 0.000000 21 C 3.903990 4.429876 6.844123 4.691974 5.144297 22 C 6.691755 7.346068 1.372848 8.038879 8.606589 23 C 2.362234 2.383259 8.695567 1.384642 1.383727 24 C 7.974242 7.884146 1.474101 9.324980 9.249727 25 C 5.034622 4.492830 7.290128 5.738281 5.254278 26 C 9.174031 9.234017 2.513647 10.539099 10.596753 27 C 8.207354 7.701667 2.493173 9.510562 9.070587 28 C 10.381699 10.245524 3.785715 11.740771 11.622248 29 C 9.535257 8.883225 3.773330 10.823668 10.243840 30 C 10.551829 10.095791 4.284775 11.878132 11.469633 31 C 11.902237 11.322230 5.712915 13.215777 12.688091 32 H 2.756965 3.865774 4.311251 3.984273 4.833762 33 H 4.158039 4.517913 3.668827 5.493594 5.777239 34 H 2.911870 4.132719 4.832335 4.188718 5.131122 35 H 4.563289 3.855206 4.157400 5.575568 4.996525 36 H 3.365533 3.040368 5.375931 4.143408 3.871667 37 H 4.550817 4.656864 4.293086 5.509775 5.597925 38 H 4.062214 2.941779 4.995835 5.123936 4.265875 39 H 3.350855 1.081217 6.697926 3.865816 2.141158 40 H 2.152854 3.866314 8.685389 1.081739 3.410122 41 H 3.837993 2.163876 8.985263 3.400428 1.082249 42 H 3.841906 4.912469 7.108868 4.560306 5.509141 43 H 7.604646 8.381981 2.217498 8.939558 9.628062 44 H 5.923591 5.057783 7.996182 6.529511 5.732645 45 H 9.278488 9.605798 2.744762 10.645006 10.942389 46 H 7.470577 6.764704 2.688113 8.728596 8.120620 47 H 11.299520 11.264810 4.656339 12.667050 12.640281 48 H 9.888081 8.981823 4.638500 11.124152 10.310931 21 22 23 24 25 21 C 0.000000 22 C 6.889542 0.000000 23 C 5.233537 8.879534 0.000000 24 C 7.837769 2.540449 9.867007 0.000000 25 C 2.101771 7.699155 5.807072 7.984973 0.000000 26 C 8.845587 3.024416 11.158581 1.405696 9.068066 27 C 8.050910 3.785290 9.862679 1.404698 7.845742 28 C 9.891822 4.409151 12.279248 2.429895 9.902409 29 C 9.185872 4.965935 11.109996 2.430242 8.792155 30 C 10.053224 5.224409 12.264924 2.810766 9.782587 31 C 11.280852 6.628345 13.544644 4.238914 10.861879 32 H 5.016865 4.211016 4.850100 5.697221 6.111392 33 H 3.178231 3.865553 6.153682 4.704863 3.872910 34 H 2.648174 4.652870 5.121723 6.101026 4.151829 35 H 6.482198 4.918811 5.724626 4.970100 6.615302 36 H 6.260312 5.792602 4.327443 6.439395 6.712211 37 H 7.077889 4.622272 5.946261 5.358065 7.675104 38 H 3.726842 5.726833 5.167810 5.699234 3.200244 39 H 4.791389 7.349009 3.363850 7.530771 4.416781 40 H 5.201342 8.529449 2.161021 10.028783 6.481495 41 H 5.923246 9.478927 2.144714 9.925235 5.722048 42 H 1.078936 6.947525 5.330400 8.215647 3.158366 43 H 7.617789 1.078083 9.844514 2.947879 8.499402 44 H 3.144704 8.518298 6.414628 8.550917 1.079281 45 H 8.965353 2.724505 11.382248 2.165556 9.415022 46 H 7.492529 4.060470 8.980582 2.149575 7.180110 47 H 10.718546 5.062467 13.257381 3.409760 10.790724 48 H 9.538554 5.906488 11.280484 3.410270 8.922396 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385583 2.789693 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404439 1.402690 0.000000 31 C 3.720761 3.721630 2.454761 2.454129 1.428149 32 H 6.814895 6.165217 8.087613 7.546919 8.415450 33 H 5.761957 5.054333 6.876086 6.293391 7.112977 34 H 7.108017 6.593156 8.336173 7.901042 8.694765 35 H 6.318822 4.758750 7.265208 5.952096 7.114574 36 H 7.737847 6.421662 8.806918 7.671377 8.784946 37 H 6.532722 5.544599 7.632258 6.802432 7.756739 38 H 7.009941 5.392215 7.878542 6.474824 7.651372 39 H 8.912471 7.169661 9.817970 8.260925 9.534233 40 H 11.182505 10.322639 12.431915 11.662032 12.659492 41 H 11.299697 9.616269 12.254615 10.715106 11.995123 42 H 9.152908 8.588338 10.277527 9.777054 10.569402 43 H 2.913320 4.327008 4.249569 5.325213 5.300268 44 H 9.631402 8.264956 10.354810 9.092070 10.112351 45 H 1.082575 3.403465 2.127089 3.872073 3.387866 46 H 3.393811 1.081412 3.871094 2.141988 3.395650 47 H 2.144375 3.872410 1.082718 3.408535 2.159463 48 H 3.872487 2.146265 3.408736 1.082864 2.157668 31 32 33 34 35 31 C 0.000000 32 H 9.816780 0.000000 33 H 8.432483 3.254285 0.000000 34 H 10.057355 2.634415 1.772209 0.000000 35 H 8.357541 3.059265 4.296941 4.779749 0.000000 36 H 10.068961 2.486597 4.740617 4.553957 1.773327 37 H 9.067201 2.469437 4.858903 4.900835 1.770949 38 H 8.822936 4.055391 2.623397 3.478076 3.515622 39 H 10.692855 4.329788 4.565278 4.595370 3.564043 40 H 14.023170 4.508599 6.167456 4.669697 6.442408 41 H 13.153110 5.809039 6.629042 6.127407 5.551809 42 H 11.841773 4.985494 3.555927 2.549026 6.915128 43 H 6.633291 5.139104 4.707775 5.433291 5.971619 44 H 11.095952 7.044436 4.770708 5.203194 7.219391 45 H 4.579939 6.842130 5.926493 7.097203 6.788100 46 H 4.593434 5.613720 4.611037 6.124030 3.888890 47 H 2.678529 8.958267 7.741190 9.154548 8.287087 48 H 2.677726 8.078225 6.804928 8.441923 6.156111 36 37 38 39 40 36 H 0.000000 37 H 1.768205 0.000000 38 H 4.038041 4.840983 0.000000 39 H 3.209363 4.737207 2.455462 0.000000 40 H 4.938351 6.150302 6.100417 4.947492 0.000000 41 H 4.540401 6.301844 4.807899 2.486234 4.298412 42 H 6.521930 7.255972 4.553438 5.448849 4.858236 43 H 6.819929 5.576256 6.723305 8.407955 9.360877 44 H 7.409452 8.429016 3.727913 4.820717 7.307809 45 H 8.046034 6.759468 7.508713 9.396123 11.199317 46 H 5.594719 4.921697 4.521757 6.174219 9.594196 47 H 9.790760 8.551325 8.892795 10.865352 13.319055 48 H 7.916831 7.203320 6.583270 8.253808 12.020525 41 42 43 44 45 41 H 0.000000 42 H 6.377203 0.000000 43 H 10.520201 7.600922 0.000000 44 H 6.020787 4.172216 9.320089 0.000000 45 H 11.716833 9.149791 2.245984 10.059086 0.000000 46 H 8.616790 8.094345 4.808066 7.575149 4.298888 47 H 13.295720 11.055236 4.691046 11.248945 2.446167 48 H 10.679590 10.217657 6.346043 9.108542 4.954916 46 47 48 46 H 0.000000 47 H 4.953811 0.000000 48 H 2.469836 4.304389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2684753 0.0616001 0.0586929 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 3071.6463832346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000434 0.000157 -0.000203 Rot= 1.000000 -0.000005 -0.000012 -0.000009 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3554 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3466 3159. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463657 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000021361 0.000028906 0.000011286 2 9 0.000002096 -0.000003751 -0.000002066 3 9 -0.000001557 0.000014999 0.000003933 4 8 0.000166883 0.000017876 0.000107488 5 7 0.000635342 0.000436683 0.000427210 6 7 -0.000002665 -0.000008270 -0.000010201 7 7 0.000058148 0.000040118 0.000040045 8 7 -0.000031947 -0.000022439 -0.000018570 9 7 -0.016961732 -0.005315363 0.007506226 10 6 -0.000199136 -0.000060867 0.000075550 11 6 -0.000022255 0.000046137 -0.000036152 12 6 -0.000284758 -0.000204321 -0.000165421 13 6 0.000005621 -0.000008922 -0.000007477 14 6 0.000016637 0.000005356 -0.000005457 15 6 0.000025657 -0.000030000 -0.000023580 16 6 0.000001865 -0.000014233 -0.000001073 17 6 -0.000006412 0.000037685 0.000011553 18 6 0.000012146 0.000032237 -0.000025857 19 6 -0.000005769 0.000027059 0.000006636 20 6 0.000010072 -0.000039940 -0.000010774 21 6 -0.000442764 -0.000305330 -0.000289071 22 6 -0.000020915 0.000044956 0.000032173 23 6 -0.000001827 0.000001545 -0.000000065 24 6 -0.000052786 -0.000092586 0.000011845 25 6 -0.000039335 -0.000025969 -0.000020702 26 6 0.000106583 0.000037740 0.000000308 27 6 0.000062267 0.000085131 -0.000061742 28 6 -0.000026159 -0.000091759 0.000250873 29 6 -0.000230646 -0.000010111 -0.000146409 30 6 0.000508894 0.000163931 -0.000219478 31 6 0.016542598 0.005187776 -0.007321527 32 1 0.000032449 -0.000049563 -0.000003935 33 1 0.000025971 -0.000012923 -0.000165435 34 1 0.000119575 0.000076175 0.000088709 35 1 0.000021945 -0.000011711 0.000009340 36 1 0.000004465 0.000030194 -0.000023431 37 1 -0.000031894 -0.000011110 0.000005676 38 1 -0.000120415 -0.000026659 -0.000082953 39 1 -0.000005680 0.000014863 0.000001398 40 1 0.000003991 -0.000016700 -0.000004200 41 1 -0.000001253 0.000006709 0.000001668 42 1 0.000084957 0.000054312 0.000060615 43 1 0.000009322 -0.000043437 -0.000008193 44 1 0.000005962 0.000004493 0.000007814 45 1 0.000007600 0.000022079 -0.000001286 46 1 0.000011922 -0.000018464 -0.000012118 47 1 -0.000011293 0.000007049 -0.000003793 48 1 -0.000003129 0.000000421 0.000010622 ------------------------------------------------------------------- Cartesian Forces: Max 0.016961732 RMS 0.002249249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295464 RMS 0.001197704 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 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)= 0.00315497 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33056 0.00002 0.00000 0.00004 0.00004 3.33060 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57923 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56430 -0.00000 0.00000 -0.00001 -0.00001 2.56429 R5 2.68118 -0.00000 0.00000 -0.00000 -0.00000 2.68118 R6 1.84202 0.00000 0.00000 0.00000 0.00000 1.84202 R7 2.57206 0.00000 0.00000 0.00000 0.00000 2.57207 R8 2.75960 -0.00000 0.00000 -0.00001 -0.00001 2.75958 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50154 0.00000 0.00000 0.00000 0.00000 2.50154 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97151 -0.00000 0.00000 -0.00001 -0.00001 2.97151 R17 2.93571 0.00000 0.00000 0.00001 0.00001 2.93572 R18 2.91817 -0.00000 0.00000 -0.00001 -0.00001 2.91816 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85804 -0.00000 0.00000 -0.00001 -0.00001 2.85803 R21 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R22 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06043 R23 2.05520 0.00000 0.00000 0.00000 0.00000 2.05521 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61487 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88746 0.00000 0.00000 0.00001 0.00001 1.88747 A3 2.10676 0.00000 0.00000 0.00001 0.00001 2.10677 A4 1.90553 0.00000 0.00000 0.00000 0.00000 1.90553 A5 2.27023 0.00000 0.00000 0.00000 0.00000 2.27024 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79836 -0.00000 0.00000 -0.00001 -0.00001 1.79835 A8 1.79874 0.00000 0.00000 0.00000 0.00000 1.79874 A9 1.87189 -0.00001 0.00000 -0.00002 -0.00002 1.87186 A10 1.90409 -0.00001 0.00000 -0.00003 -0.00003 1.90405 A11 1.92501 0.00001 0.00000 0.00002 0.00002 1.92503 A12 1.92116 0.00001 0.00000 0.00002 0.00002 1.92118 A13 1.90776 0.00000 0.00000 0.00001 0.00001 1.90777 A14 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A15 1.94990 0.00000 0.00000 0.00001 0.00001 1.94991 A16 1.98308 -0.00000 0.00000 -0.00000 -0.00000 1.98308 A17 1.85288 0.00000 0.00000 0.00000 0.00000 1.85289 A18 1.92223 0.00000 0.00000 0.00001 0.00001 1.92223 A19 1.88765 -0.00000 0.00000 -0.00001 -0.00001 1.88764 A20 1.86225 -0.00000 0.00000 -0.00001 -0.00001 1.86224 A21 1.96165 -0.00001 0.00000 -0.00001 -0.00001 1.96164 A22 1.88739 0.00000 0.00000 0.00001 0.00001 1.88740 A23 1.87045 -0.00000 0.00000 -0.00000 -0.00000 1.87045 A24 1.89915 -0.00001 0.00000 -0.00002 -0.00002 1.89913 A25 1.94257 0.00001 0.00000 0.00003 0.00003 1.94260 A26 1.90106 -0.00000 0.00000 -0.00000 -0.00000 1.90106 A27 2.15177 -0.00000 0.00000 -0.00001 -0.00001 2.15176 A28 2.10887 0.00000 0.00000 0.00001 0.00001 2.10888 A29 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A30 1.93415 0.00000 0.00000 0.00000 0.00000 1.93416 A31 1.93258 -0.00000 0.00000 -0.00001 -0.00001 1.93257 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89938 -0.00000 0.00000 -0.00001 -0.00001 1.89938 A34 1.89494 0.00000 0.00000 0.00001 0.00001 1.89494 A35 1.88790 0.00000 0.00000 0.00000 0.00000 1.88790 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97698 A37 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A38 2.20510 -0.00001 0.00000 -0.00002 -0.00002 2.20508 A39 2.08534 -0.00000 0.00000 -0.00000 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0.00004 3.13106 D84 -0.00767 0.00000 0.00000 0.00000 0.00000 -0.00767 D85 0.00008 0.00001 0.00000 0.00002 0.00002 0.00009 D86 -3.14158 -0.00003 0.00000 -0.00007 -0.00007 3.14154 D87 -3.14014 0.00001 0.00000 0.00003 0.00003 -3.14011 D88 0.00139 -0.00002 0.00000 -0.00005 -0.00005 0.00134 D89 -3.10255 -0.00003 0.00000 -0.00008 -0.00008 -3.10263 D90 0.03871 -0.00001 0.00000 -0.00004 -0.00004 0.03868 D91 0.03760 -0.00003 0.00000 -0.00009 -0.00009 0.03751 D92 -3.10432 -0.00002 0.00000 -0.00005 -0.00005 -3.10437 D93 3.14150 0.00001 0.00000 0.00002 0.00002 3.14152 D94 0.00059 0.00000 0.00000 0.00001 0.00001 0.00059 D95 -0.00069 0.00001 0.00000 0.00003 0.00003 -0.00066 D96 3.14158 0.00001 0.00000 0.00002 0.00002 -3.14158 D97 -3.14148 -0.00002 0.00000 -0.00004 -0.00004 -3.14152 D98 -0.00058 -0.00001 0.00000 -0.00003 -0.00003 -0.00061 D99 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D100 3.13814 0.00001 0.00000 0.00001 0.00001 3.13815 D101 -3.14067 0.00001 0.00000 0.00001 0.00001 -3.14066 D102 0.00395 -0.00000 0.00000 -0.00001 -0.00001 0.00394 D103 0.00124 -0.00001 0.00000 -0.00003 -0.00003 0.00122 D104 -3.13732 -0.00002 0.00000 -0.00005 -0.00005 -3.13737 D105 3.14107 -0.00000 0.00000 -0.00001 -0.00001 3.14106 D106 0.00014 -0.00002 0.00000 -0.00005 -0.00005 0.00009 D107 -0.00085 0.00001 0.00000 0.00003 0.00003 -0.00082 D108 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D109 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D110 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D111 3.13780 0.00001 0.00000 0.00003 0.00003 3.13783 D112 -0.00216 0.00000 0.00000 0.00001 0.00001 -0.00215 D113 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 D114 -3.14098 -0.00001 0.00000 -0.00002 -0.00002 -3.14100 D115 3.14095 0.00001 0.00000 0.00002 0.00002 3.14098 D116 -0.00006 0.00001 0.00000 0.00002 0.00002 -0.00003 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13994 0.00001 0.00000 0.00002 0.00002 3.13996 D120 -0.00198 0.00001 0.00000 0.00002 0.00002 -0.00197 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D123 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D124 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044596 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.031960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749409 -1.720603 2.547541 2 9 0 -3.586269 -1.147755 1.744628 3 9 0 -7.060774 -1.209147 -1.407942 4 8 0 -0.922406 0.299836 -1.307716 5 7 0 -2.145686 2.078300 0.709751 6 7 0 1.558332 -1.009923 0.215793 7 7 0 -1.845983 2.795919 -0.407270 8 7 0 -3.405516 3.870294 0.815049 9 7 0 8.695412 0.912345 -1.609321 10 6 0 -1.591410 -0.203545 -0.162253 11 6 0 -0.890826 -1.555442 0.230387 12 6 0 -1.457483 0.822626 0.996386 13 6 0 -3.077190 -0.473423 -0.485135 14 6 0 -0.814640 -2.525025 -0.962585 15 6 0 0.480724 -1.372276 0.840846 16 6 0 -3.996210 -0.929074 0.461273 17 6 0 -3.576814 -0.279437 -1.777544 18 6 0 2.665449 -0.969250 1.043938 19 6 0 -5.330046 -1.183471 0.187936 20 6 0 -4.908931 -0.519784 -2.106574 21 6 0 -3.074095 2.739734 1.424093 22 6 0 2.412449 -1.324198 2.345765 23 6 0 -5.758832 -0.968151 -1.110916 24 6 0 3.969641 -0.567725 0.486621 25 6 0 -2.630967 3.856448 -0.300442 26 6 0 5.133913 -0.554647 1.274376 27 6 0 4.069467 -0.186496 -0.861763 28 6 0 6.354055 -0.174238 0.739599 29 6 0 5.285639 0.195829 -1.408388 30 6 0 6.439361 0.205109 -0.610203 31 6 0 7.693993 0.598345 -1.166087 32 1 0 -1.517847 -2.010505 0.998862 33 1 0 -0.400775 1.042312 1.151095 34 1 0 -1.875412 0.431292 1.921048 35 1 0 -0.187453 -2.116625 -1.753929 36 1 0 -1.809672 -2.719212 -1.366676 37 1 0 -0.388067 -3.475812 -0.636506 38 1 0 -1.101445 1.256110 -1.368023 39 1 0 -2.895361 0.061881 -2.544455 40 1 0 -6.001043 -1.534171 0.960550 41 1 0 -5.277891 -0.365358 -3.112200 42 1 0 -3.471383 2.370468 2.356781 43 1 0 3.090934 -1.375522 3.182002 44 1 0 -2.639954 4.636376 -1.046418 45 1 0 5.094413 -0.846105 2.316221 46 1 0 3.180497 -0.192843 -1.477503 47 1 0 7.241731 -0.170259 1.359486 48 1 0 5.346566 0.487616 -2.449401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446452 0.000000 3 F 8.769629 4.691977 0.000000 4 O 4.662633 4.302149 6.321917 0.000000 5 N 5.117687 3.681533 6.280925 2.954576 0.000000 6 N 2.568360 5.368729 8.772980 3.192273 4.847769 7 N 5.988818 4.817866 6.651010 2.809666 1.361078 8 N 7.177957 5.106624 6.641032 4.839435 2.193057 9 N 9.346169 12.897003 15.899644 9.642020 11.147509 10 C 3.888944 2.916709 5.698852 1.418818 2.504881 11 C 2.843740 3.118421 6.393144 2.410148 3.874087 12 C 3.707353 2.995663 6.426956 2.422499 1.460309 13 C 5.039389 2.384476 4.154733 2.432624 2.967615 14 C 3.926109 4.111910 6.398756 2.847906 5.075332 15 C 1.762479 4.172250 7.871331 3.062850 4.338398 16 C 5.244038 1.364871 3.600549 3.753373 3.539842 17 C 6.284865 3.627638 3.624768 2.757205 3.713986 18 C 2.548835 6.293394 10.033378 4.473652 5.704934 19 C 6.543395 2.337803 2.354337 4.885126 4.588201 20 C 7.424255 4.120138 2.365108 4.147569 4.724114 21 C 5.981298 3.934163 6.285514 4.248016 1.345259 22 C 1.721497 6.031345 10.190461 5.206407 5.918626 23 C 7.503846 3.592550 1.356965 5.003753 5.064634 24 C 3.993295 7.681848 11.210301 5.282464 6.666968 25 C 7.116281 5.489715 6.819823 4.072256 2.101856 26 C 4.712141 8.752970 12.503343 6.639001 7.761686 27 C 4.999963 8.144176 11.190460 5.035295 6.799050 28 C 6.088673 10.038319 13.624999 7.573845 8.793203 29 C 6.316602 9.510914 12.426096 6.209732 7.953289 30 C 6.786402 10.386950 13.597431 7.395344 8.885615 31 C 8.209494 11.779875 14.867033 8.622732 10.125627 32 H 2.760961 2.361964 6.095811 3.318513 4.146818 33 H 3.302527 3.911016 7.481532 2.620900 2.076721 34 H 3.451497 2.334855 6.376612 3.369037 2.062262 35 H 4.420090 4.972983 6.941597 2.564868 5.244216 36 H 4.781967 3.912286 5.464071 3.147280 5.238376 37 H 3.809563 4.617157 7.089281 3.871894 5.979113 38 H 5.255295 4.652044 6.449239 0.974757 2.466491 39 H 6.510762 4.509635 4.500871 2.340662 3.901002 40 H 6.936995 2.568117 2.615038 5.856719 5.289293 41 H 8.378407 5.202163 2.606750 4.761186 5.512665 42 H 5.881185 3.572930 6.314309 4.920705 2.134372 43 H 2.450380 6.833957 11.142372 6.250704 6.742634 44 H 8.050808 6.491658 7.337880 4.671597 3.142002 45 H 4.438165 8.704709 12.718088 7.116755 7.971946 46 H 4.944211 7.555337 10.291810 4.135865 6.189540 47 H 6.779770 10.878852 14.604780 8.601633 9.674801 48 H 7.139994 10.002993 12.566055 6.374851 8.285189 6 7 8 9 10 6 N 0.000000 7 N 5.144122 0.000000 8 N 6.986802 2.253994 0.000000 9 N 7.613414 10.775610 12.690921 0.000000 10 C 3.273230 3.020203 4.565332 10.447867 0.000000 11 C 2.509219 4.500364 6.008669 10.068290 1.572453 12 C 3.614235 2.452564 3.621601 10.482320 1.553514 13 C 4.718813 3.494357 4.546003 11.907069 1.544224 14 C 3.052065 5.448347 7.125498 10.132860 2.575495 15 C 1.297393 4.934087 6.525953 8.871522 2.581836 16 C 5.560551 4.387871 4.848506 12.990591 2.588096 17 C 5.556683 3.785663 4.896034 12.331106 2.560616 18 C 1.383180 6.052729 7.767251 6.851324 4.490217 19 C 6.890619 5.322453 5.444045 14.294615 3.880758 20 C 6.889057 4.823191 5.483513 13.688550 3.858282 21 C 6.081060 2.205744 1.326251 12.290738 3.657559 22 C 2.316262 6.533668 7.948243 7.753738 4.855606 23 C 7.436585 5.474827 5.714717 14.584576 4.341888 24 C 2.466434 6.777509 8.613757 5.377406 5.610610 25 C 6.441916 1.323758 1.358101 11.775728 4.193247 26 C 3.756681 7.922952 9.628755 4.811658 6.886010 27 C 2.853938 6.640325 8.668599 4.813071 5.703958 28 C 4.896090 8.796463 10.564712 3.489992 7.996537 29 C 4.240828 7.656548 9.694407 3.490032 7.000440 30 C 5.097354 8.683340 10.601251 2.566746 8.053629 31 C 6.491722 9.819179 11.740087 1.139251 9.373869 32 H 3.328249 5.018625 6.179068 10.938754 2.149117 33 H 2.987399 2.755407 4.139913 9.506703 2.166715 34 H 4.095801 3.318643 3.923160 11.155144 2.196319 35 H 2.855234 5.356986 7.266277 9.386206 2.857343 36 H 4.095037 5.598076 7.122375 11.117728 2.797652 37 H 3.255072 6.443033 8.073245 10.134687 3.518619 38 H 3.836377 1.961732 4.111995 9.805856 1.955643 39 H 5.348187 3.625426 5.103972 11.659493 2.728668 40 H 7.614042 6.155090 5.997180 15.118712 4.740898 41 H 7.630527 5.393358 6.072052 14.111852 4.724247 42 H 6.427200 3.234643 2.151919 12.879712 4.062680 43 H 3.358710 7.393034 8.678993 7.720187 5.872131 44 H 7.148389 2.103849 2.153608 11.944697 5.030509 45 H 4.116127 8.297641 9.835992 5.609743 7.159326 46 H 2.483202 5.945048 8.070963 5.626109 4.949858 47 H 5.857824 9.721429 11.401156 3.478367 8.963324 48 H 4.867916 7.825045 9.934691 3.478634 7.337865 11 12 13 14 15 11 C 0.000000 12 C 2.561848 0.000000 13 C 2.542228 2.549136 0.000000 14 C 1.539181 3.931613 3.091305 0.000000 15 C 1.512402 2.932309 3.901912 2.501832 0.000000 16 C 3.176327 3.130484 1.395673 3.833643 4.514803 17 C 3.588106 3.660710 1.399134 3.651908 4.951149 18 C 3.694940 4.495737 5.963372 4.307851 2.230851 19 C 4.454978 4.435624 2.456125 4.848954 5.850383 20 C 4.762262 4.831451 2.446730 4.700311 6.201807 21 C 4.963883 2.543948 3.737584 6.206372 5.466767 22 C 3.929367 4.626668 6.234898 4.775067 2.449215 23 C 5.083452 5.113630 2.797778 5.185644 6.550172 24 C 4.966425 5.625532 7.114143 5.368478 3.597960 25 C 5.709503 3.501843 4.356720 6.667884 6.190696 26 C 6.195884 6.739485 8.397897 6.653695 4.744326 27 C 5.260353 5.917620 7.162324 5.416030 4.145363 28 C 7.392924 7.879074 9.515138 7.733939 5.995128 29 C 6.625802 7.186481 8.440213 6.694414 5.532198 30 C 7.585366 8.082240 9.541529 7.758758 6.332380 31 C 8.960360 9.406174 10.845772 9.066073 7.742246 32 H 1.091234 2.833775 2.645075 2.146277 2.103947 33 H 2.799318 1.090334 3.483948 4.167111 2.589117 34 H 2.788343 1.087569 2.837691 4.263846 3.157700 35 H 2.178800 4.220949 3.558165 1.089210 2.780895 36 H 2.179277 4.272320 2.725305 1.091370 3.454461 37 H 2.166123 4.720864 4.033440 1.091919 2.713343 38 H 3.241003 2.430042 2.770260 3.813610 3.780314 39 H 3.785980 3.896637 2.135512 3.677471 4.991495 40 H 5.162161 5.118565 3.429884 5.619521 6.484893 41 H 5.642298 5.734745 3.428736 5.404222 7.057061 42 H 5.156898 2.881368 4.039751 6.484006 5.650252 43 H 4.959720 5.504260 7.232388 5.809687 3.506311 44 H 6.559595 4.485084 5.159094 7.390836 7.028819 45 H 6.377848 6.888684 8.646478 6.963206 4.872341 46 H 4.620524 5.353706 6.342095 4.654603 3.748944 47 H 8.326589 8.763218 10.486881 8.708734 6.886584 48 H 7.089458 7.634185 8.702966 7.017627 6.161278 16 17 18 19 20 16 C 0.000000 17 C 2.368591 0.000000 18 C 6.687213 6.884944 0.000000 19 C 1.385117 2.784638 8.044039 0.000000 20 C 2.755797 1.393041 8.215776 2.425406 0.000000 21 C 3.903520 4.429289 6.844227 4.691368 5.143607 22 C 6.691662 7.346052 1.372863 8.038797 8.606568 23 C 2.362233 2.383259 8.695511 1.384643 1.383727 24 C 7.974083 7.884068 1.474022 9.324834 9.249648 25 C 5.034413 4.492439 7.290182 5.737972 5.253821 26 C 9.173902 9.233998 2.513625 10.538984 10.596733 27 C 8.207131 7.701487 2.493125 9.510345 9.070406 28 C 10.381484 10.245449 3.785562 11.740574 11.622175 29 C 9.534871 8.882861 3.773156 10.823284 10.243477 30 C 10.551567 10.095604 4.284590 11.877883 11.469451 31 C 11.901351 11.321461 5.712077 13.214909 12.687333 32 H 2.756951 3.865795 4.311173 3.984274 4.833780 33 H 4.158049 4.517872 3.668732 5.493587 5.777198 34 H 2.911927 4.132733 4.832211 4.188750 5.131132 35 H 4.563336 3.855332 4.157352 5.575650 4.996660 36 H 3.365552 3.040412 5.375884 4.143470 3.871736 37 H 4.550790 4.656918 4.293099 5.509781 5.597983 38 H 4.062144 2.941609 4.995926 5.123829 4.265701 39 H 3.350860 1.081217 6.697940 3.865818 2.141153 40 H 2.152852 3.866316 8.685284 1.081739 3.410123 41 H 3.837993 2.163874 8.985256 3.400430 1.082248 42 H 3.841272 4.911798 7.109007 4.559496 5.508324 43 H 7.604558 8.381967 2.217524 8.939475 9.628041 44 H 5.923411 5.057417 7.996245 6.529230 5.732205 45 H 9.278316 9.605738 2.744765 10.644846 10.942325 46 H 7.470342 6.764524 2.688075 8.728366 8.120435 47 H 11.299288 11.264715 4.656213 12.666834 12.640187 48 H 9.887695 8.981452 4.638348 11.123764 10.310558 21 22 23 24 25 21 C 0.000000 22 C 6.889644 0.000000 23 C 5.232828 8.879485 0.000000 24 C 7.837879 2.540377 9.866897 0.000000 25 C 2.101769 7.699192 5.806648 7.985036 0.000000 26 C 8.845719 3.024310 11.158517 1.405794 9.068141 27 C 8.050990 3.785277 9.862481 1.404793 7.845782 28 C 9.891904 4.408904 12.279118 2.429868 9.902461 29 C 9.185834 4.965820 11.109621 2.430211 8.792060 30 C 10.053284 5.224227 12.264712 2.810660 9.782590 31 C 11.280350 6.627518 13.543835 4.238156 10.861371 32 H 5.016722 4.210985 4.850115 5.697063 6.111331 33 H 3.178429 3.865467 6.153652 4.704708 3.872994 34 H 2.648152 4.652729 5.121737 6.100841 4.151816 35 H 6.482033 4.918834 5.724747 4.969968 6.615209 36 H 6.259972 5.792632 4.327528 6.439259 6.711981 37 H 7.077699 4.622366 5.946306 5.357985 7.674997 38 H 3.726714 5.726925 5.167658 5.699298 3.200144 39 H 4.790847 7.349035 3.363848 7.530742 4.416360 40 H 5.200784 8.529346 2.161022 10.028617 6.481225 41 H 5.922522 9.478929 2.144715 9.925186 5.721524 42 H 1.078936 6.947673 5.329514 8.215797 3.158365 43 H 7.617950 1.078086 9.844464 2.947836 8.499476 44 H 3.144703 8.518341 6.414225 8.551001 1.079281 45 H 8.965414 2.724404 11.382139 2.165650 9.415011 46 H 7.492609 4.060449 8.980373 2.149667 7.180205 47 H 10.718605 5.062241 13.257231 3.409758 10.790732 48 H 9.538529 5.906381 11.280101 3.410264 8.922337 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385440 2.789956 0.000000 29 C 2.789885 1.387099 2.427408 0.000000 30 C 2.415173 2.415167 1.404688 1.402947 0.000000 31 C 3.720116 3.720991 2.454376 2.453752 1.427496 32 H 6.814788 6.164984 8.087393 7.546535 8.415176 33 H 5.761792 5.054170 6.875831 6.293075 7.112702 34 H 7.107805 6.592973 8.335863 7.900711 8.694472 35 H 6.318808 4.758437 7.265113 5.951603 7.114296 36 H 7.737820 6.421360 8.806800 7.670896 8.784671 37 H 6.532758 5.544362 7.632186 6.802036 7.756522 38 H 7.010050 5.392193 7.878607 6.474617 7.651317 39 H 8.912509 7.169517 9.817966 8.260590 9.534090 40 H 11.182360 10.322413 12.431680 11.661644 12.659225 41 H 11.299714 9.616110 12.254593 10.714760 11.994974 42 H 9.153088 8.588452 10.277647 9.777064 10.569514 43 H 2.913183 4.327049 4.249278 5.325181 5.300111 44 H 9.631501 8.265018 10.354905 9.092002 10.112386 45 H 1.082566 3.403701 2.126931 3.872325 3.387904 46 H 3.394050 1.081408 3.871351 2.141837 3.395698 47 H 2.144271 3.872657 1.082703 3.409024 2.159716 48 H 3.872732 2.146160 3.409224 1.082849 2.157930 31 32 33 34 35 31 C 0.000000 32 H 9.815860 0.000000 33 H 8.431590 3.254338 0.000000 34 H 10.056432 2.634512 1.772210 0.000000 35 H 8.356662 3.059260 4.296924 4.779806 0.000000 36 H 10.068072 2.486603 4.740593 4.554023 1.773322 37 H 9.066361 2.469404 4.858922 4.900891 1.770952 38 H 8.822311 4.055405 2.623472 3.478122 3.515629 39 H 10.692152 4.329830 4.565227 4.595375 3.564209 40 H 14.022275 4.508592 6.167460 4.669735 6.442474 41 H 13.152409 5.809068 6.628988 6.127405 5.551973 42 H 11.841311 4.985296 3.556165 2.548998 6.914922 43 H 6.632509 5.139083 4.707711 5.433156 5.971639 44 H 11.095516 7.044382 4.770774 5.203182 7.219304 45 H 4.579380 6.842021 5.926274 7.096927 6.788111 46 H 4.592886 5.613441 4.610927 6.123881 3.888500 47 H 2.678398 8.958056 7.740908 9.154208 8.287006 48 H 2.677605 8.077828 6.804645 8.441621 6.155576 36 37 38 39 40 36 H 0.000000 37 H 1.768206 0.000000 38 H 4.037917 4.840982 0.000000 39 H 3.209418 4.737306 2.455261 0.000000 40 H 4.938410 6.150289 6.100325 4.947495 0.000000 41 H 4.540488 6.301933 4.807703 2.486226 4.298414 42 H 6.521523 7.255728 4.553303 5.448256 4.857452 43 H 6.819964 5.576349 6.723412 8.407983 9.360773 44 H 7.409224 8.428915 3.727819 4.820306 7.307563 45 H 8.046033 6.759552 7.508770 9.396121 11.199125 46 H 5.594338 4.921363 4.521779 6.174085 9.593953 47 H 9.790660 8.551285 8.892830 10.865325 13.318801 48 H 7.916299 7.202872 6.583071 8.253463 12.020134 41 42 43 44 45 41 H 0.000000 42 H 6.376360 0.000000 43 H 10.520202 7.601148 0.000000 44 H 6.020258 4.172215 9.320168 0.000000 45 H 11.716807 9.149910 2.245838 10.059094 0.000000 46 H 8.616631 8.094431 4.808091 7.575278 4.299089 47 H 13.295675 11.055348 4.690771 11.248992 2.446034 48 H 10.679230 10.217669 6.346012 9.108516 4.955154 46 47 48 46 H 0.000000 47 H 4.954053 0.000000 48 H 2.469710 4.304890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2686144 0.0616488 0.0587383 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 3072.5531184428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000414 -0.000157 0.000227 Rot= 1.000000 0.000006 0.000010 0.000011 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1634 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3510 3139. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408833 A.U. after 12 cycles NFock= 12 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 -0.000066714 0.000015956 -0.000009444 2 9 -0.000000081 -0.000003275 -0.000001309 3 9 -0.000005813 0.000013205 0.000002636 4 8 0.000158293 0.000024262 0.000097694 5 7 0.000624172 0.000433833 0.000422246 6 7 0.000013354 -0.000013094 0.000013951 7 7 0.000055736 0.000040690 0.000042901 8 7 -0.000032947 -0.000017810 -0.000020552 9 7 0.037814550 0.011858199 -0.016739109 10 6 -0.000193217 -0.000069173 0.000076331 11 6 -0.000017646 0.000042540 -0.000029022 12 6 -0.000279901 -0.000206641 -0.000162042 13 6 0.000006443 -0.000003694 -0.000008644 14 6 0.000008816 0.000011333 -0.000005705 15 6 -0.000033278 -0.000052116 0.000033756 16 6 0.000004336 -0.000014046 -0.000001987 17 6 -0.000007027 0.000036871 0.000012781 18 6 -0.000039665 -0.000001845 0.000073093 19 6 -0.000006649 0.000025279 0.000005992 20 6 0.000007816 -0.000037934 -0.000010044 21 6 -0.000433455 -0.000304764 -0.000287730 22 6 0.000012174 0.000066170 -0.000036351 23 6 0.000001464 0.000002423 0.000000248 24 6 0.000162512 -0.000019800 -0.000089199 25 6 -0.000040200 -0.000024000 -0.000019876 26 6 -0.000246855 -0.000035440 0.000009577 27 6 -0.000169592 -0.000027691 0.000178760 28 6 0.000069485 0.000150074 -0.000576448 29 6 0.000517655 0.000010114 0.000320480 30 6 -0.001137636 -0.000346742 0.000492134 31 6 -0.036880952 -0.011562483 0.016325447 32 1 0.000030521 -0.000048772 -0.000004675 33 1 0.000024652 -0.000014691 -0.000164867 34 1 0.000120552 0.000074398 0.000087249 35 1 0.000022526 -0.000012384 0.000009425 36 1 0.000002470 0.000027120 -0.000027248 37 1 -0.000031098 -0.000010783 0.000006631 38 1 -0.000115409 -0.000029280 -0.000080012 39 1 -0.000004770 0.000013674 0.000001463 40 1 0.000003563 -0.000016181 -0.000004090 41 1 -0.000001602 0.000006214 0.000001354 42 1 0.000084001 0.000053385 0.000059593 43 1 0.000007827 -0.000040319 -0.000015595 44 1 0.000005667 0.000004663 0.000007779 45 1 -0.000027394 0.000009596 0.000016447 46 1 -0.000012786 -0.000026622 0.000006282 47 1 0.000021067 0.000008550 0.000012555 48 1 0.000005032 0.000011032 -0.000022856 ------------------------------------------------------------------- Cartesian Forces: Max 0.037814550 RMS 0.005010552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019932 RMS 0.002669441 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 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)= 0.00315808 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33060 -0.00004 0.00000 -0.00004 -0.00004 3.33056 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57923 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56429 0.00000 0.00000 0.00000 0.00000 2.56430 R5 2.68118 0.00001 0.00000 0.00001 0.00001 2.68118 R6 1.84202 -0.00000 0.00000 -0.00000 -0.00000 1.84202 R7 2.57207 0.00000 0.00000 0.00000 0.00000 2.57207 R8 2.75958 0.00000 0.00000 0.00000 0.00000 2.75959 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50154 0.00000 0.00000 0.00000 0.00000 2.50154 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97151 -0.00000 0.00000 -0.00000 -0.00000 2.97150 R17 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R18 2.91816 -0.00000 0.00000 -0.00000 -0.00000 2.91816 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 0.00001 0.00000 0.00001 0.00001 2.85804 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06043 -0.00000 0.00000 -0.00000 -0.00000 2.06043 R23 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R29 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R30 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61486 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88747 0.00000 0.00000 0.00000 0.00000 1.88747 A3 2.10677 0.00001 0.00000 0.00001 0.00001 2.10678 A4 1.90553 -0.00000 0.00000 -0.00000 -0.00000 1.90553 A5 2.27024 -0.00000 0.00000 -0.00000 -0.00000 2.27024 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79835 0.00000 0.00000 0.00000 0.00000 1.79835 A8 1.79874 -0.00000 0.00000 -0.00000 -0.00000 1.79874 A9 1.87186 -0.00001 0.00000 -0.00001 -0.00001 1.87185 A10 1.90405 -0.00001 0.00000 -0.00001 -0.00001 1.90404 A11 1.92503 0.00000 0.00000 0.00000 0.00000 1.92504 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.90777 0.00001 0.00000 0.00001 0.00001 1.90778 A14 1.93299 0.00000 0.00000 0.00000 0.00000 1.93300 A15 1.94991 -0.00000 0.00000 -0.00000 -0.00000 1.94991 A16 1.98308 0.00000 0.00000 0.00000 0.00000 1.98309 A17 1.85289 0.00000 0.00000 0.00000 0.00000 1.85289 A18 1.92223 0.00001 0.00000 0.00001 0.00001 1.92224 A19 1.88764 -0.00000 0.00000 -0.00000 -0.00000 1.88764 A20 1.86224 -0.00001 0.00000 -0.00001 -0.00001 1.86224 A21 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A22 1.88740 0.00000 0.00000 0.00000 0.00000 1.88740 A23 1.87045 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A24 1.89913 -0.00001 0.00000 -0.00001 -0.00001 1.89912 A25 1.94260 0.00001 0.00000 0.00001 0.00001 1.94261 A26 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A27 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A28 2.10888 0.00000 0.00000 0.00000 0.00000 2.10888 A29 2.02250 -0.00000 0.00000 -0.00000 -0.00000 2.02250 A30 1.93416 0.00000 0.00000 0.00000 0.00000 1.93416 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89938 -0.00000 0.00000 -0.00001 -0.00001 1.89937 A34 1.89494 0.00000 0.00000 0.00000 0.00000 1.89495 A35 1.88790 0.00000 0.00000 0.00000 0.00000 1.88790 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A38 2.20508 0.00001 0.00000 0.00001 0.00001 2.20510 A39 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A40 2.03237 -0.00000 0.00000 -0.00000 -0.00000 2.03237 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13618 0.00000 0.00000 0.00000 0.00000 2.13618 A43 2.06451 0.00000 0.00000 0.00000 0.00000 2.06452 A44 2.08246 -0.00000 0.00000 -0.00000 -0.00000 2.08246 A45 1.99614 -0.00004 0.00000 -0.00005 -0.00005 1.99609 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20435 0.00002 0.00000 0.00002 0.00002 2.20437 A48 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 A49 2.11289 -0.00000 0.00000 -0.00000 -0.00000 2.11289 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10143 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99616 0.00000 0.00000 0.00000 0.00000 1.99616 A67 2.12716 -0.00000 0.00000 -0.00000 -0.00000 2.12716 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10197 A71 2.06864 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09723 -0.00005 0.00000 -0.00006 -0.00006 2.09717 A80 2.09313 -0.00006 0.00000 -0.00007 -0.00007 2.09306 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08852 A82 2.09667 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09791 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 A85 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 0.00936 0.00000 0.00000 0.00000 0.00000 0.00936 D2 3.11206 0.00002 0.00000 0.00002 0.00002 3.11208 D3 -0.00499 -0.00000 0.00000 -0.00001 -0.00001 -0.00499 D4 3.13674 0.00002 0.00000 0.00003 0.00003 3.13677 D5 -2.77853 -0.00008 0.00000 -0.00009 -0.00009 -2.77862 D6 -0.69812 -0.00009 0.00000 -0.00010 -0.00010 -0.69822 D7 1.42869 -0.00009 0.00000 -0.00010 -0.00010 1.42859 D8 -3.11447 -0.00013 0.00000 -0.00015 -0.00015 -3.11462 D9 -0.00774 0.00002 0.00000 0.00003 0.00003 -0.00771 D10 -0.98517 -0.00005 0.00000 -0.00006 -0.00006 -0.98522 D11 1.11154 -0.00006 0.00000 -0.00007 -0.00007 1.11147 D12 -3.12467 -0.00006 0.00000 -0.00007 -0.00007 -3.12474 D13 2.19946 -0.00024 0.00000 -0.00027 -0.00027 2.19919 D14 -1.98702 -0.00025 0.00000 -0.00029 -0.00029 -1.98731 D15 0.05995 -0.00024 0.00000 -0.00028 -0.00028 0.05967 D16 0.00505 -0.00003 0.00000 -0.00003 -0.00003 0.00502 D17 -3.13827 0.00001 0.00000 0.00001 0.00001 -3.13826 D18 3.10747 0.00014 0.00000 0.00017 0.00017 3.10764 D19 -0.03584 0.00018 0.00000 0.00020 0.00020 -0.03564 D20 -0.01099 0.00000 0.00000 0.00000 0.00000 -0.01099 D21 -3.11091 -0.00002 0.00000 -0.00002 -0.00002 -3.11093 D22 0.00716 -0.00001 0.00000 -0.00001 -0.00001 0.00716 D23 -3.13571 -0.00001 0.00000 -0.00001 -0.00001 -3.13573 D24 0.00815 -0.00001 0.00000 -0.00001 -0.00001 0.00813 D25 -3.13553 -0.00002 0.00000 -0.00002 -0.00002 -3.13555 D26 -0.00006 0.00002 0.00000 0.00002 0.00002 -0.00004 D27 -3.13985 -0.00002 0.00000 -0.00002 -0.00002 -3.13987 D28 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.92305 -0.00000 0.00000 -0.00000 -0.00000 -0.92305 D31 1.26487 0.00001 0.00000 0.00001 0.00001 1.26488 D32 -2.97708 0.00000 0.00000 0.00000 0.00000 -2.97708 D33 -2.99241 0.00001 0.00000 0.00001 0.00001 -2.99239 D34 -0.80449 0.00002 0.00000 0.00003 0.00003 -0.80447 D35 1.23674 0.00002 0.00000 0.00002 0.00002 1.23676 D36 1.16401 0.00000 0.00000 0.00000 0.00000 1.16402 D37 -2.93126 0.00001 0.00000 0.00001 0.00001 -2.93124 D38 -0.89002 0.00001 0.00000 0.00001 0.00001 -0.89001 D39 1.13863 0.00001 0.00000 0.00001 0.00001 1.13865 D40 -0.95126 0.00001 0.00000 0.00001 0.00001 -0.95125 D41 -3.04630 0.00001 0.00000 0.00002 0.00002 -3.04628 D42 -3.09507 -0.00000 0.00000 -0.00000 -0.00000 -3.09507 D43 1.09822 0.00000 0.00000 0.00000 0.00000 1.09822 D44 -0.99681 0.00000 0.00000 0.00000 0.00000 -0.99681 D45 -0.98336 0.00001 0.00000 0.00001 0.00001 -0.98334 D46 -3.07326 0.00001 0.00000 0.00002 0.00002 -3.07324 D47 1.11490 0.00001 0.00000 0.00002 0.00002 1.11492 D48 -3.10132 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0.00000 -0.00767 D85 0.00009 0.00001 0.00000 0.00001 0.00001 0.00010 D86 3.14154 -0.00002 0.00000 -0.00003 -0.00003 3.14151 D87 -3.14011 0.00001 0.00000 0.00001 0.00001 -3.14009 D88 0.00134 -0.00002 0.00000 -0.00002 -0.00002 0.00131 D89 -3.10263 -0.00003 0.00000 -0.00003 -0.00003 -3.10266 D90 0.03868 -0.00001 0.00000 -0.00001 -0.00001 0.03866 D91 0.03751 -0.00003 0.00000 -0.00004 -0.00004 0.03748 D92 -3.10437 -0.00002 0.00000 -0.00002 -0.00002 -3.10439 D93 3.14152 0.00001 0.00000 0.00001 0.00001 3.14152 D94 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D95 -0.00066 0.00001 0.00000 0.00001 0.00001 -0.00064 D96 -3.14158 0.00001 0.00000 0.00001 0.00001 -3.14157 D97 -3.14152 -0.00001 0.00000 -0.00002 -0.00002 -3.14154 D98 -0.00061 -0.00001 0.00000 -0.00001 -0.00001 -0.00062 D99 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D100 3.13815 0.00001 0.00000 0.00001 0.00001 3.13816 D101 -3.14066 0.00000 0.00000 0.00001 0.00001 -3.14065 D102 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D103 0.00122 -0.00001 0.00000 -0.00001 -0.00001 0.00120 D104 -3.13737 -0.00002 0.00000 -0.00002 -0.00002 -3.13739 D105 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D106 0.00009 -0.00002 0.00000 -0.00002 -0.00002 0.00007 D107 -0.00082 0.00001 0.00000 0.00001 0.00001 -0.00080 D108 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D109 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D110 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D111 3.13783 0.00001 0.00000 0.00001 0.00001 3.13784 D112 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D113 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 D114 -3.14100 -0.00001 0.00000 -0.00001 -0.00001 -3.14100 D115 3.14098 0.00001 0.00000 0.00001 0.00001 3.14099 D116 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13996 0.00001 0.00000 0.00001 0.00001 3.13997 D120 -0.00197 0.00001 0.00000 0.00001 0.00001 -0.00196 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D123 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D124 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044839 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.926289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748594 -1.720771 2.547828 2 9 0 -3.586975 -1.147779 1.744651 3 9 0 -7.061333 -1.208859 -1.408088 4 8 0 -0.922860 0.299712 -1.307526 5 7 0 -2.146161 2.078241 0.709866 6 7 0 1.557758 -1.010185 0.216147 7 7 0 -1.846329 2.795883 -0.407106 8 7 0 -3.406176 3.870122 0.814933 9 7 0 8.719140 0.919173 -1.619055 10 6 0 -1.591963 -0.203639 -0.162104 11 6 0 -0.891468 -1.555571 0.230569 12 6 0 -1.458036 0.822531 0.996538 13 6 0 -3.077739 -0.473429 -0.485071 14 6 0 -0.815262 -2.525149 -0.962405 15 6 0 0.480054 -1.372479 0.841126 16 6 0 -3.996836 -0.929043 0.461281 17 6 0 -3.577289 -0.279382 -1.777500 18 6 0 2.664847 -0.969535 1.044353 19 6 0 -5.330677 -1.183343 0.187873 20 6 0 -4.909404 -0.519641 -2.106603 21 6 0 -3.074772 2.739583 1.424029 22 6 0 2.411701 -1.324435 2.346150 23 6 0 -5.759386 -0.967967 -1.110995 24 6 0 3.969174 -0.568078 0.487094 25 6 0 -2.631424 3.856346 -0.300416 26 6 0 5.133338 -0.554982 1.274832 27 6 0 4.069238 -0.186920 -0.861195 28 6 0 6.353625 -0.174598 0.739997 29 6 0 5.285659 0.195342 -1.407671 30 6 0 6.439127 0.204623 -0.609570 31 6 0 7.694406 0.597953 -1.165606 32 1 0 -1.518558 -2.010612 0.999002 33 1 0 -0.401323 1.042157 1.151284 34 1 0 -1.876023 0.431230 1.921188 35 1 0 -0.187988 -2.116788 -1.753701 36 1 0 -1.810278 -2.719263 -1.366576 37 1 0 -0.388782 -3.475969 -0.636300 38 1 0 -1.101913 1.255977 -1.367893 39 1 0 -2.895781 0.061920 -2.544370 40 1 0 -6.001734 -1.534019 0.960446 41 1 0 -5.278307 -0.365164 -3.112242 42 1 0 -3.472188 2.370286 2.356650 43 1 0 3.090120 -1.375795 3.182434 44 1 0 -2.640337 4.636278 -1.046388 45 1 0 5.093772 -0.846370 2.316703 46 1 0 3.180357 -0.193247 -1.477071 47 1 0 7.241266 -0.170615 1.359961 48 1 0 5.346729 0.487084 -2.448705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446411 0.000000 3 F 8.769623 4.691978 0.000000 4 O 4.662602 4.302154 6.321927 0.000000 5 N 5.117637 3.681567 6.280897 2.954574 0.000000 6 N 2.568349 5.368756 8.773046 3.192314 4.847799 7 N 5.988775 4.817923 6.651029 2.809701 1.361079 8 N 7.177961 5.106506 6.640636 4.839372 2.193060 9 N 9.373464 12.923903 15.924709 9.666899 11.172380 10 C 3.888910 2.916709 5.698856 1.418821 2.504884 11 C 2.843727 3.118413 6.393172 2.410144 3.874090 12 C 3.707304 2.995693 6.426951 2.422492 1.460310 13 C 5.039361 2.384477 4.154737 2.432629 2.967614 14 C 3.926118 4.111897 6.398802 2.847898 5.075331 15 C 1.762456 4.172239 7.871357 3.062857 4.338399 16 C 5.244008 1.364870 3.600552 3.753379 3.539852 17 C 6.284848 3.627638 3.624770 2.757212 3.713960 18 C 2.548886 6.293446 10.033460 4.473696 5.704964 19 C 6.543374 2.337802 2.354339 4.885133 4.588197 20 C 7.424243 4.120138 2.365109 4.147578 4.724087 21 C 5.981288 3.934048 6.285200 4.247952 1.345258 22 C 1.721535 6.031345 10.190487 5.206390 5.918593 23 C 7.503832 3.592550 1.356967 5.003761 5.064614 24 C 3.993428 7.681985 11.210460 5.282586 6.667080 25 C 7.116266 5.489686 6.819629 4.072236 2.101857 26 C 4.712279 8.753057 12.503424 6.639021 7.761711 27 C 5.000081 8.144402 11.190758 5.035580 6.799293 28 C 6.088947 10.038523 13.625163 7.573938 8.793324 29 C 6.316837 9.511296 12.426584 6.210203 7.953693 30 C 6.786639 10.387207 13.597720 7.395609 8.885861 31 C 8.210382 11.780778 14.867925 8.623592 10.126470 32 H 2.760950 2.361953 6.095839 3.318512 4.146831 33 H 3.302486 3.911047 7.481524 2.620873 2.076724 34 H 3.451435 2.334907 6.376629 3.369037 2.062261 35 H 4.420086 4.972983 6.941661 2.564874 5.244223 36 H 4.781983 3.912282 5.464122 3.147254 5.238366 37 H 3.809594 4.617124 7.089315 3.871892 5.979113 38 H 5.255309 4.652044 6.449165 0.974755 2.466507 39 H 6.510755 4.509637 4.500872 2.340672 3.900965 40 H 6.936973 2.568116 2.615039 5.856725 5.289296 41 H 8.378400 5.202163 2.606751 4.761195 5.512628 42 H 5.881182 3.572744 6.313912 4.920624 2.134370 43 H 2.450404 6.833946 11.142386 6.250686 6.742596 44 H 8.050796 6.491637 7.337687 4.671588 3.142004 45 H 4.438307 8.704795 12.718178 7.116768 7.971945 46 H 4.944352 7.555621 10.292155 4.136199 6.189842 47 H 6.780030 10.879046 14.604944 8.601723 9.674904 48 H 7.140225 10.003404 12.566588 6.375354 8.285636 6 7 8 9 10 6 N 0.000000 7 N 5.144162 0.000000 8 N 6.986886 2.253995 0.000000 9 N 7.640404 10.799073 12.714388 0.000000 10 C 3.273275 3.020241 4.565249 10.473884 0.000000 11 C 2.509255 4.500393 6.008609 10.095011 1.572452 12 C 3.614259 2.452572 3.621608 10.508358 1.553516 13 C 4.718860 3.494403 4.545802 11.932796 1.544223 14 C 3.052101 5.448379 7.125395 10.158708 2.575491 15 C 1.297421 4.934104 6.525973 8.898690 2.581842 16 C 5.560593 4.387921 4.848292 13.016902 2.588095 17 C 5.556744 3.785691 4.895750 12.355719 2.560617 18 C 1.383193 6.052752 7.767382 6.878621 4.490274 19 C 6.890669 5.322492 5.443751 14.320716 3.880759 20 C 6.889121 4.823216 5.483164 13.712954 3.858284 21 C 6.081124 2.205743 1.326253 12.315462 3.657471 22 C 2.316222 6.533625 7.948317 7.780772 4.855599 23 C 7.436645 5.474855 5.714359 14.609830 4.341890 24 C 2.466536 6.777603 8.613994 5.404623 5.610750 25 C 6.441987 1.323759 1.358099 11.798351 4.193219 26 C 3.756700 7.922939 9.628933 4.837942 6.886065 27 C 2.854113 6.640576 8.668957 4.839357 5.704227 28 C 4.896219 8.796524 10.564993 3.515270 7.996686 29 C 4.241147 7.656970 9.694946 3.515310 7.000879 30 C 5.097581 8.683570 10.601654 2.593858 8.053900 31 C 6.492595 9.819971 11.741062 1.165709 9.374764 32 H 3.328278 5.018662 6.178998 10.965779 2.149117 33 H 2.987404 2.755391 4.140008 9.532719 2.166707 34 H 4.095814 3.318647 3.923155 11.181632 2.196327 35 H 2.855258 5.357028 7.266203 9.411276 2.857353 36 H 4.095073 5.598099 7.122209 11.143186 2.797638 37 H 3.255115 6.443065 8.073152 10.160576 3.518615 38 H 3.836472 1.961779 4.111947 9.830035 1.955647 39 H 5.348258 3.625438 5.103707 11.683213 2.728673 40 H 7.614086 6.155131 5.996902 15.145168 4.740898 41 H 7.630596 5.393370 6.071673 14.135333 4.724250 42 H 6.427262 3.234641 2.151920 12.905055 4.062568 43 H 3.358670 7.392985 8.679088 7.746421 5.872119 44 H 7.148464 2.103850 2.153606 11.965890 5.030491 45 H 4.116135 8.297598 9.836143 5.634769 7.159374 46 H 2.483385 5.945359 8.071348 5.651172 4.950180 47 H 5.857939 9.721472 11.401431 3.499469 8.963465 48 H 4.868218 7.825520 9.935272 3.499739 7.338330 11 12 13 14 15 11 C 0.000000 12 C 2.561850 0.000000 13 C 2.542234 2.549140 0.000000 14 C 1.539180 3.931612 3.091311 0.000000 15 C 1.512407 2.932305 3.901920 2.501843 0.000000 16 C 3.176331 3.130498 1.395674 3.833648 4.514805 17 C 3.588124 3.660701 1.399134 3.651937 4.951171 18 C 3.695004 4.495770 5.963434 4.307919 2.230915 19 C 4.454992 4.435630 2.456127 4.848975 5.850394 20 C 4.762283 4.831444 2.446732 4.700346 6.201830 21 C 4.963820 2.543948 3.737394 6.206275 5.466774 22 C 3.929380 4.626638 6.234900 4.775096 2.449217 23 C 5.083473 5.113628 2.797781 5.185678 6.550192 24 C 4.966567 5.625650 7.114285 5.368612 3.598105 25 C 5.709487 3.501851 4.356633 6.667844 6.190720 26 C 6.195963 6.739526 8.397958 6.653768 4.744413 27 C 5.260586 5.917848 7.162600 5.416262 4.145562 28 C 7.393103 7.879221 9.515289 7.734093 5.995330 29 C 6.626192 7.186864 8.440668 6.694816 5.532539 30 C 7.585627 8.082486 9.541802 7.759014 6.332639 31 C 8.961261 9.407045 10.846662 9.066945 7.743154 32 H 1.091234 2.833790 2.645080 2.146274 2.103946 33 H 2.799312 1.090333 3.483944 4.167097 2.589109 34 H 2.788354 1.087569 2.837712 4.263860 3.157689 35 H 2.178801 4.220951 3.558189 1.089210 2.780900 36 H 2.179280 4.272316 2.725303 1.091371 3.454475 37 H 2.166121 4.720864 4.033436 1.091919 2.713362 38 H 3.241014 2.430069 2.770218 3.813594 3.780365 39 H 3.786005 3.896623 2.135514 3.677512 4.991527 40 H 5.162171 5.118576 3.429886 5.619537 6.484899 41 H 5.642323 5.734732 3.428738 5.404267 7.057090 42 H 5.156810 2.881364 4.039515 6.483878 5.650249 43 H 4.959725 5.504226 7.232382 5.809709 3.506306 44 H 6.559585 4.485092 5.159022 7.390804 7.028848 45 H 6.377932 6.888705 8.646537 6.963298 4.872423 46 H 4.620792 5.353993 6.342423 4.654849 3.749168 47 H 8.326764 8.763349 10.487026 8.708895 6.886774 48 H 7.089856 7.634596 8.703454 7.018031 6.161614 16 17 18 19 20 16 C 0.000000 17 C 2.368590 0.000000 18 C 6.687274 6.885014 0.000000 19 C 1.385118 2.784637 8.044108 0.000000 20 C 2.755797 1.393042 8.215851 2.425405 0.000000 21 C 3.903319 4.429047 6.844336 4.691113 5.143323 22 C 6.691667 7.346061 1.372848 8.038811 8.606584 23 C 2.362234 2.383260 8.695586 1.384643 1.383727 24 C 7.974226 7.884214 1.474101 9.324983 9.249798 25 C 5.034330 4.492291 7.290268 5.737845 5.253643 26 C 9.173978 9.234051 2.513648 10.539067 10.596793 27 C 8.207390 7.701788 2.493173 9.510615 9.070709 28 C 10.381662 10.245575 3.785715 11.740754 11.622307 29 C 9.535300 8.883354 3.773330 10.823730 10.243975 30 C 10.551836 10.095886 4.284775 11.878158 11.469735 31 C 11.902253 11.322333 5.712915 13.215812 12.688204 32 H 2.756955 3.865811 4.311238 3.984288 4.833799 33 H 4.158059 4.517854 3.668751 5.493591 5.777183 34 H 2.911961 4.132743 4.832234 4.188778 5.131145 35 H 4.563355 3.855384 4.157398 5.575686 4.996718 36 H 3.365559 3.040429 5.375952 4.143497 3.871765 37 H 4.550777 4.656939 4.293186 5.509784 5.598008 38 H 4.062114 2.941529 4.996029 5.123781 4.265619 39 H 3.350861 1.081217 6.698015 3.865818 2.141152 40 H 2.152853 3.866315 8.685350 1.081739 3.410122 41 H 3.837993 2.163875 8.985334 3.400429 1.082249 42 H 3.840996 4.911515 7.109130 4.559151 5.507985 43 H 7.604552 8.381969 2.217498 8.939477 9.628048 44 H 5.923340 5.057283 7.996331 6.529113 5.732035 45 H 9.278393 9.605793 2.744763 10.644933 10.942391 46 H 7.470657 6.764869 2.688113 8.728690 8.120781 47 H 11.299460 11.264840 4.656340 12.667011 12.640320 48 H 9.888157 8.981987 4.638500 11.124247 10.311101 21 22 23 24 25 21 C 0.000000 22 C 6.889698 0.000000 23 C 5.232535 8.879503 0.000000 24 C 7.838090 2.540450 9.867050 0.000000 25 C 2.101768 7.699215 5.806478 7.985211 0.000000 26 C 8.845874 3.024416 11.158592 1.405695 9.068227 27 C 8.051308 3.785291 9.862773 1.404698 7.846104 28 C 9.892169 4.409151 12.279277 2.429895 9.902629 29 C 9.186321 4.965937 11.110100 2.430242 8.792563 30 C 10.053647 5.224410 12.264995 2.810766 9.782921 31 C 11.281311 6.628346 13.544726 4.238914 10.862248 32 H 5.016652 4.211007 4.850136 5.697206 6.111313 33 H 3.178518 3.865431 6.153645 4.704811 3.873041 34 H 2.648142 4.652691 5.121757 6.100949 4.151815 35 H 6.481962 4.918839 5.724800 4.970077 6.615190 36 H 6.259826 5.792666 4.327564 6.439391 6.711900 37 H 7.077611 4.622424 5.946326 5.358136 7.674965 38 H 3.726673 5.726964 5.167589 5.699480 3.200130 39 H 4.790627 7.349049 3.363847 7.530888 4.416207 40 H 5.200547 8.529361 2.161021 10.028765 6.481111 41 H 5.922226 9.478948 2.144714 9.925336 5.721319 42 H 1.078935 6.947750 5.329143 8.216027 3.158364 43 H 7.618020 1.078083 9.844471 2.947881 8.499506 44 H 3.144702 8.518363 6.414063 8.551171 1.079281 45 H 8.965547 2.724503 11.382220 2.165556 9.415067 46 H 7.492964 4.060472 8.980713 2.149575 7.180565 47 H 10.718862 5.062467 13.257389 3.409759 10.790888 48 H 9.539052 5.906490 11.280622 3.410270 8.922892 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385583 2.789693 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404439 1.402690 0.000000 31 C 3.720761 3.721630 2.454761 2.454129 1.428149 32 H 6.814885 6.165196 8.087601 7.546898 8.415433 33 H 5.761821 5.054366 6.875970 6.293418 7.112933 34 H 7.107851 6.593171 8.336027 7.901053 8.694700 35 H 6.318842 4.758669 7.265214 5.952016 7.114537 36 H 7.737890 6.421595 8.806945 7.671306 8.784921 37 H 6.532871 5.544579 7.632384 6.802412 7.756791 38 H 7.010130 5.392541 7.878755 6.475153 7.651645 39 H 8.912554 7.169832 9.818071 8.261104 9.534375 40 H 11.182450 10.322671 12.431875 11.662072 12.659496 41 H 11.299769 9.616422 12.254709 10.715274 11.995260 42 H 9.153284 8.588769 10.277967 9.777545 10.569897 43 H 2.913318 4.327012 4.249569 5.325217 5.300270 44 H 9.631577 8.265346 10.355050 9.092517 10.112717 45 H 1.082575 3.403465 2.127089 3.872073 3.387866 46 H 3.393811 1.081412 3.871093 2.141988 3.395650 47 H 2.144375 3.872410 1.082718 3.408535 2.159463 48 H 3.872487 2.146265 3.408736 1.082864 2.157669 31 32 33 34 35 31 C 0.000000 32 H 9.816763 0.000000 33 H 8.432444 3.254351 0.000000 34 H 10.057296 2.634540 1.772209 0.000000 35 H 8.357500 3.059258 4.296904 4.779819 0.000000 36 H 10.068928 2.486613 4.740575 4.554044 1.773320 37 H 9.067244 2.469388 4.858917 4.900901 1.770953 38 H 8.823215 4.055414 2.623509 3.478147 3.515629 39 H 10.693005 4.329852 4.565200 4.595378 3.564276 40 H 14.023183 4.508603 6.167472 4.669767 6.442504 41 H 13.153260 5.809091 6.628965 6.127413 5.552041 42 H 11.842309 4.985193 3.556269 2.548982 6.914824 43 H 6.633293 5.139093 4.707678 5.433108 5.971641 44 H 11.096359 7.044370 4.770813 5.203183 7.219294 45 H 4.579939 6.842127 5.926280 7.096953 6.788162 46 H 4.593434 5.613693 4.611171 6.124142 3.888738 47 H 2.678529 8.958259 7.741029 9.154352 8.287116 48 H 2.677726 8.078201 6.805008 8.441992 6.155995 36 37 38 39 40 36 H 0.000000 37 H 1.768207 0.000000 38 H 4.037860 4.840980 0.000000 39 H 3.209438 4.737344 2.455164 0.000000 40 H 4.938435 6.150285 6.100286 4.947494 0.000000 41 H 4.540524 6.301972 4.807610 2.486224 4.298413 42 H 6.521339 7.255607 4.553253 5.448009 4.857117 43 H 6.819992 5.576398 6.723454 8.407991 9.360774 44 H 7.409150 8.428892 3.727808 4.820161 7.307457 45 H 8.046128 6.759690 7.508836 9.396168 11.199221 46 H 5.594587 4.921576 4.522168 6.174438 9.594267 47 H 9.790815 8.551494 8.892974 10.865431 13.318992 48 H 7.916717 7.203241 6.583641 8.254022 12.020599 41 42 43 44 45 41 H 0.000000 42 H 6.376012 0.000000 43 H 10.520213 7.601246 0.000000 44 H 6.020054 4.172214 9.320199 0.000000 45 H 11.716869 9.150090 2.245975 10.059138 0.000000 46 H 8.616979 8.094781 4.808071 7.575637 4.298888 47 H 13.295794 11.055663 4.691043 11.249126 2.446167 48 H 10.679794 10.218179 6.346048 9.109091 4.954916 46 47 48 46 H 0.000000 47 H 4.953811 0.000000 48 H 2.469836 4.304390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2685051 0.0615991 0.0586922 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 3071.6635099177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-96486.chk" B after Tr= 0.000433 0.000157 -0.000203 Rot= 1.000000 -0.000005 -0.000012 -0.000010 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3225 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1642 721. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463770 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000021256 0.000029516 0.000011455 2 9 0.000001975 -0.000003366 -0.000001912 3 9 -0.000001228 0.000013555 0.000003573 4 8 0.000158731 0.000015947 0.000102101 5 7 0.000622443 0.000428265 0.000420241 6 7 -0.000002676 -0.000008277 -0.000010200 7 7 0.000057594 0.000039589 0.000039645 8 7 -0.000031288 -0.000022054 -0.000018146 9 7 -0.016961979 -0.005314667 0.007506195 10 6 -0.000192043 -0.000058758 0.000072496 11 6 -0.000023268 0.000041544 -0.000030664 12 6 -0.000282327 -0.000201423 -0.000161176 13 6 0.000005221 -0.000007497 -0.000007361 14 6 0.000016165 0.000007181 -0.000007029 15 6 0.000025668 -0.000026388 -0.000024797 16 6 0.000001905 -0.000014367 -0.000001258 17 6 -0.000006325 0.000036830 0.000011182 18 6 0.000012479 0.000030482 -0.000026303 19 6 -0.000005289 0.000024968 0.000006115 20 6 0.000009143 -0.000036037 -0.000009785 21 6 -0.000434386 -0.000299688 -0.000284113 22 6 -0.000019898 0.000040184 0.000031062 23 6 -0.000001873 0.000001769 0.000000005 24 6 -0.000054024 -0.000086290 0.000013515 25 6 -0.000038573 -0.000025521 -0.000020322 26 6 0.000106563 0.000037856 0.000000347 27 6 0.000063380 0.000079352 -0.000063294 28 6 -0.000026387 -0.000090614 0.000251190 29 6 -0.000230700 -0.000009837 -0.000146331 30 6 0.000508897 0.000163944 -0.000219465 31 6 0.016542866 0.005186935 -0.007321534 32 1 0.000031397 -0.000048342 -0.000004171 33 1 0.000025472 -0.000011139 -0.000164306 34 1 0.000119162 0.000074154 0.000087593 35 1 0.000022451 -0.000011910 0.000009678 36 1 0.000004401 0.000029549 -0.000022901 37 1 -0.000031566 -0.000011055 0.000005532 38 1 -0.000113736 -0.000025160 -0.000078356 39 1 -0.000005101 0.000012883 0.000001035 40 1 0.000003787 -0.000015813 -0.000003980 41 1 -0.000001127 0.000006175 0.000001535 42 1 0.000083150 0.000053200 0.000059434 43 1 0.000008891 -0.000041411 -0.000007721 44 1 0.000005755 0.000004375 0.000007690 45 1 0.000007807 0.000020978 -0.000001585 46 1 0.000011579 -0.000016673 -0.000011633 47 1 -0.000011189 0.000006496 -0.000003936 48 1 -0.000003155 0.000000561 0.000010662 ------------------------------------------------------------------- Cartesian Forces: Max 0.016961979 RMS 0.002249153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295474 RMS 0.001197684 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 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)= 0.00315492 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33056 0.00002 0.00000 0.00004 0.00004 3.33060 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57923 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56430 -0.00000 0.00000 -0.00001 -0.00001 2.56429 R5 2.68118 -0.00000 0.00000 -0.00000 -0.00000 2.68118 R6 1.84202 0.00000 0.00000 0.00000 0.00000 1.84202 R7 2.57207 0.00000 0.00000 0.00000 0.00000 2.57207 R8 2.75959 -0.00000 0.00000 -0.00001 -0.00001 2.75957 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50154 0.00000 0.00000 0.00000 0.00000 2.50154 R13 2.50625 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56644 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97150 -0.00000 0.00000 -0.00001 -0.00001 2.97150 R17 2.93572 0.00000 0.00000 0.00001 0.00001 2.93573 R18 2.91816 -0.00000 0.00000 -0.00001 -0.00001 2.91815 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85804 -0.00000 0.00000 -0.00001 -0.00001 2.85803 R21 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R22 2.06043 -0.00000 0.00000 -0.00000 -0.00000 2.06043 R23 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61486 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88747 0.00000 0.00000 0.00001 0.00001 1.88748 A3 2.10678 0.00000 0.00000 0.00001 0.00001 2.10678 A4 1.90553 0.00000 0.00000 0.00000 0.00000 1.90554 A5 2.27024 0.00000 0.00000 0.00000 0.00000 2.27024 A6 1.96559 -0.00002 0.00000 -0.00004 -0.00004 1.96555 A7 1.79835 -0.00000 0.00000 -0.00001 -0.00001 1.79834 A8 1.79874 0.00000 0.00000 0.00000 0.00000 1.79874 A9 1.87185 -0.00001 0.00000 -0.00002 -0.00002 1.87183 A10 1.90404 -0.00001 0.00000 -0.00003 -0.00003 1.90401 A11 1.92504 0.00001 0.00000 0.00002 0.00002 1.92506 A12 1.92118 0.00001 0.00000 0.00002 0.00002 1.92121 A13 1.90778 0.00000 0.00000 0.00001 0.00001 1.90779 A14 1.93300 0.00000 0.00000 0.00000 0.00000 1.93300 A15 1.94991 0.00000 0.00000 0.00001 0.00001 1.94992 A16 1.98309 -0.00000 0.00000 -0.00000 -0.00000 1.98309 A17 1.85289 0.00000 0.00000 0.00000 0.00000 1.85289 A18 1.92224 0.00000 0.00000 0.00000 0.00000 1.92225 A19 1.88764 -0.00000 0.00000 -0.00001 -0.00001 1.88763 A20 1.86224 -0.00000 0.00000 -0.00001 -0.00001 1.86223 A21 1.96164 -0.00000 0.00000 -0.00001 -0.00001 1.96162 A22 1.88740 0.00000 0.00000 0.00001 0.00001 1.88741 A23 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A24 1.89912 -0.00001 0.00000 -0.00002 -0.00002 1.89910 A25 1.94261 0.00001 0.00000 0.00003 0.00003 1.94263 A26 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A27 2.15176 -0.00000 0.00000 -0.00001 -0.00001 2.15175 A28 2.10888 0.00000 0.00000 0.00001 0.00001 2.10889 A29 2.02250 0.00000 0.00000 0.00000 0.00000 2.02250 A30 1.93416 0.00000 0.00000 0.00000 0.00000 1.93416 A31 1.93257 -0.00000 0.00000 -0.00001 -0.00001 1.93256 A32 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A33 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A34 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A35 1.88790 0.00000 0.00000 0.00000 0.00000 1.88790 A36 1.97696 0.00001 0.00000 0.00002 0.00002 1.97698 A37 2.10038 0.00000 0.00000 0.00000 0.00000 2.10039 A38 2.20510 -0.00001 0.00000 -0.00002 -0.00002 2.20508 A39 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A40 2.03237 0.00000 0.00000 0.00001 0.00001 2.03237 A41 2.16548 -0.00000 0.00000 -0.00000 -0.00000 2.16548 A42 2.13618 -0.00000 0.00000 -0.00000 -0.00000 2.13617 A43 2.06452 0.00000 0.00000 0.00001 0.00001 2.06452 A44 2.08246 -0.00000 0.00000 -0.00001 -0.00001 2.08245 A45 1.99609 0.00002 0.00000 0.00005 0.00005 1.99614 A46 2.08272 -0.00001 0.00000 -0.00003 -0.00003 2.08269 A47 2.20437 -0.00001 0.00000 -0.00002 -0.00002 2.20435 A48 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 A49 2.11289 0.00000 0.00000 0.00000 0.00000 2.11289 A50 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 -0.00000 0.00000 -0.00000 -0.00000 2.11866 A53 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14704 0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A57 1.92702 -0.00001 0.00000 -0.00003 -0.00003 1.92699 A58 2.10143 0.00000 0.00000 0.00001 0.00001 2.10145 A59 2.25473 0.00001 0.00000 0.00002 0.00002 2.25475 A60 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 A61 2.08214 -0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A63 2.12173 -0.00002 0.00000 -0.00005 -0.00005 2.12168 A64 2.09414 -0.00003 0.00000 -0.00008 -0.00008 2.09406 A65 2.06731 0.00005 0.00000 0.00014 0.00014 2.06745 A66 1.99616 0.00000 0.00000 0.00000 0.00000 1.99616 A67 2.12716 -0.00000 0.00000 -0.00000 -0.00000 2.12715 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11253 0.00001 0.00000 0.00002 0.00002 2.11255 A70 2.10197 0.00001 0.00000 0.00002 0.00002 2.10199 A71 2.06868 -0.00001 0.00000 -0.00004 -0.00004 2.06864 A72 2.11221 0.00001 0.00000 0.00002 0.00002 2.11222 A73 2.07888 0.00001 0.00000 0.00002 0.00002 2.07889 A74 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09207 A75 2.09285 -0.00005 0.00000 -0.00013 -0.00013 2.09272 A76 2.09672 0.00002 0.00000 0.00006 0.00006 2.09678 A77 2.09361 0.00003 0.00000 0.00007 0.00007 2.09368 A78 2.09295 -0.00005 0.00000 -0.00013 -0.00013 2.09282 A79 2.09717 0.00002 0.00000 0.00006 0.00006 2.09723 A80 2.09306 0.00003 0.00000 0.00007 0.00007 2.09313 A81 2.08852 0.00003 0.00000 0.00009 0.00009 2.08860 A82 2.09671 -0.00002 0.00000 -0.00005 -0.00005 2.09667 A83 2.09796 -0.00002 0.00000 -0.00004 -0.00004 2.09791 A84 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 A85 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D1 0.00936 0.00000 0.00000 0.00000 0.00000 0.00937 D2 3.11208 0.00002 0.00000 0.00005 0.00005 3.11212 D3 -0.00499 -0.00000 0.00000 -0.00001 -0.00001 -0.00500 D4 3.13677 0.00002 0.00000 0.00006 0.00006 3.13683 D5 -2.77862 -0.00008 0.00000 -0.00021 -0.00021 -2.77883 D6 -0.69822 -0.00008 0.00000 -0.00021 -0.00021 -0.69843 D7 1.42859 -0.00008 0.00000 -0.00022 -0.00022 1.42838 D8 -3.11462 -0.00013 0.00000 -0.00033 -0.00033 -3.11495 D9 -0.00771 0.00002 0.00000 0.00006 0.00006 -0.00765 D10 -0.98522 -0.00005 0.00000 -0.00013 -0.00013 -0.98535 D11 1.11147 -0.00006 0.00000 -0.00015 -0.00015 1.11131 D12 -3.12474 -0.00006 0.00000 -0.00015 -0.00015 -3.12490 D13 2.19919 -0.00023 0.00000 -0.00061 -0.00061 2.19858 D14 -1.98731 -0.00024 0.00000 -0.00063 -0.00063 -1.98794 D15 0.05967 -0.00024 0.00000 -0.00063 -0.00063 0.05904 D16 0.00502 -0.00003 0.00000 -0.00007 -0.00007 0.00495 D17 -3.13826 0.00001 0.00000 0.00002 0.00002 -3.13824 D18 3.10764 0.00014 0.00000 0.00037 0.00037 3.10800 D19 -0.03564 0.00017 0.00000 0.00045 0.00045 -0.03519 D20 -0.01099 0.00000 0.00000 0.00000 0.00000 -0.01099 D21 -3.11093 -0.00002 0.00000 -0.00004 -0.00004 -3.11097 D22 0.00716 -0.00000 0.00000 -0.00001 -0.00001 0.00715 D23 -3.13573 -0.00001 0.00000 -0.00002 -0.00002 -3.13575 D24 0.00813 -0.00001 0.00000 -0.00003 -0.00003 0.00811 D25 -3.13555 -0.00002 0.00000 -0.00004 -0.00004 -3.13558 D26 -0.00004 0.00002 0.00000 0.00005 0.00005 0.00001 D27 -3.13987 -0.00002 0.00000 -0.00004 -0.00004 -3.13991 D28 -0.00528 -0.00000 0.00000 -0.00001 -0.00001 -0.00529 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.92305 -0.00000 0.00000 -0.00000 -0.00000 -0.92305 D31 1.26488 0.00000 0.00000 0.00001 0.00001 1.26489 D32 -2.97708 0.00000 0.00000 0.00000 0.00000 -2.97708 D33 -2.99239 0.00002 0.00000 0.00004 0.00004 -2.99235 D34 -0.80447 0.00002 0.00000 0.00005 0.00005 -0.80441 D35 1.23676 0.00002 0.00000 0.00004 0.00004 1.23681 D36 1.16402 0.00001 0.00000 0.00001 0.00001 1.16403 D37 -2.93124 0.00001 0.00000 0.00003 0.00003 -2.93122 D38 -0.89001 0.00001 0.00000 0.00002 0.00002 -0.88999 D39 1.13865 0.00001 0.00000 0.00003 0.00003 1.13868 D40 -0.95125 0.00002 0.00000 0.00004 0.00004 -0.95121 D41 -3.04628 0.00001 0.00000 0.00004 0.00004 -3.04624 D42 -3.09507 -0.00000 0.00000 -0.00000 -0.00000 -3.09508 D43 1.09822 0.00000 0.00000 0.00001 0.00001 1.09823 D44 -0.99681 0.00000 0.00000 0.00000 0.00000 -0.99681 D45 -0.98334 0.00001 0.00000 0.00002 0.00002 -0.98332 D46 -3.07324 0.00001 0.00000 0.00004 0.00004 -3.07320 D47 1.11492 0.00001 0.00000 0.00003 0.00003 1.11495 D48 -3.10133 -0.00001 0.00000 -0.00002 -0.00002 -3.10135 D49 0.05086 -0.00002 0.00000 -0.00006 -0.00006 0.05080 D50 1.12791 -0.00000 0.00000 -0.00001 -0.00001 1.12790 D51 -2.00309 -0.00002 0.00000 -0.00005 -0.00005 -2.00314 D52 -0.99174 -0.00002 0.00000 -0.00005 -0.00005 -0.99179 D53 2.16045 -0.00003 0.00000 -0.00008 -0.00008 2.16037 D54 1.11946 0.00002 0.00000 0.00005 0.00005 1.11951 D55 -0.99005 0.00002 0.00000 0.00006 0.00006 -0.98999 D56 -3.07203 0.00002 0.00000 0.00006 0.00006 -3.07197 D57 -1.10173 0.00002 0.00000 0.00004 0.00004 -1.10169 D58 3.07195 0.00002 0.00000 0.00005 0.00005 3.07200 D59 0.98998 0.00002 0.00000 0.00005 0.00005 0.99003 D60 -3.13068 0.00002 0.00000 0.00005 0.00005 -3.13063 D61 1.04300 0.00002 0.00000 0.00006 0.00006 1.04306 D62 -1.03898 0.00002 0.00000 0.00006 0.00006 -1.03891 D63 1.92894 -0.00004 0.00000 -0.00009 -0.00009 1.92885 D64 -1.25699 -0.00002 0.00000 -0.00005 -0.00005 -1.25704 D65 -2.15163 -0.00003 0.00000 -0.00008 -0.00008 -2.15171 D66 0.94561 -0.00001 0.00000 -0.00003 -0.00003 0.94558 D67 -0.10683 -0.00004 0.00000 -0.00009 -0.00009 -0.10692 D68 2.99042 -0.00002 0.00000 -0.00004 -0.00004 2.99038 D69 0.00612 -0.00001 0.00000 -0.00003 -0.00003 0.00609 D70 -3.13506 -0.00002 0.00000 -0.00004 -0.00004 -3.13510 D71 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D72 -0.00357 -0.00000 0.00000 -0.00001 -0.00001 -0.00358 D73 3.13524 0.00001 0.00000 0.00002 0.00002 3.13526 D74 0.00253 0.00000 0.00000 0.00001 0.00001 0.00254 D75 0.00349 -0.00000 0.00000 -0.00001 -0.00001 0.00348 D76 -3.12922 -0.00001 0.00000 -0.00002 -0.00002 -3.12924 D77 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D78 0.00260 -0.00001 0.00000 -0.00001 -0.00001 0.00258 D79 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D81 -0.00154 0.00001 0.00000 0.00003 0.00003 -0.00151 D82 -3.14029 -0.00000 0.00000 -0.00001 -0.00001 -3.14030 D83 3.13108 0.00002 0.00000 0.00004 0.00004 3.13112 D84 -0.00767 0.00000 0.00000 0.00000 0.00000 -0.00767 D85 0.00010 0.00001 0.00000 0.00001 0.00001 0.00012 D86 3.14151 -0.00002 0.00000 -0.00006 -0.00006 3.14145 D87 -3.14009 0.00001 0.00000 0.00003 0.00003 -3.14007 D88 0.00131 -0.00002 0.00000 -0.00005 -0.00005 0.00126 D89 -3.10266 -0.00003 0.00000 -0.00008 -0.00008 -3.10273 D90 0.03866 -0.00001 0.00000 -0.00004 -0.00004 0.03863 D91 0.03748 -0.00003 0.00000 -0.00009 -0.00009 0.03739 D92 -3.10439 -0.00002 0.00000 -0.00005 -0.00005 -3.10444 D93 3.14152 0.00001 0.00000 0.00002 0.00002 3.14154 D94 0.00060 0.00000 0.00000 0.00001 0.00001 0.00060 D95 -0.00064 0.00001 0.00000 0.00003 0.00003 -0.00061 D96 -3.14157 0.00001 0.00000 0.00002 0.00002 -3.14155 D97 -3.14154 -0.00001 0.00000 -0.00004 -0.00004 -3.14158 D98 -0.00062 -0.00001 0.00000 -0.00003 -0.00003 -0.00065 D99 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D100 3.13816 0.00000 0.00000 0.00001 0.00001 3.13817 D101 -3.14065 0.00000 0.00000 0.00001 0.00001 -3.14064 D102 0.00394 -0.00000 0.00000 -0.00001 -0.00001 0.00393 D103 0.00120 -0.00001 0.00000 -0.00002 -0.00002 0.00118 D104 -3.13739 -0.00002 0.00000 -0.00004 -0.00004 -3.13743 D105 3.14105 -0.00000 0.00000 -0.00001 -0.00001 3.14104 D106 0.00007 -0.00002 0.00000 -0.00005 -0.00005 0.00002 D107 -0.00080 0.00001 0.00000 0.00003 0.00003 -0.00078 D108 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D109 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D110 -3.14079 -0.00000 0.00000 -0.00001 -0.00001 -3.14080 D111 3.13784 0.00001 0.00000 0.00003 0.00003 3.13787 D112 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D113 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D114 -3.14100 -0.00001 0.00000 -0.00001 -0.00001 -3.14102 D115 3.14099 0.00001 0.00000 0.00002 0.00002 3.14101 D116 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D119 3.13997 0.00001 0.00000 0.00002 0.00002 3.13999 D120 -0.00196 0.00001 0.00000 0.00002 0.00002 -0.00194 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D122 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D123 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D124 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044603 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.019446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749434 -1.720546 2.547520 2 9 0 -3.586111 -1.147882 1.744655 3 9 0 -7.060821 -1.208753 -1.407699 4 8 0 -0.922341 0.299904 -1.307663 5 7 0 -2.145571 2.078314 0.709834 6 7 0 1.558408 -1.009961 0.215761 7 7 0 -1.845781 2.796060 -0.407085 8 7 0 -3.406262 3.869731 0.814650 9 7 0 8.695537 0.912187 -1.609288 10 6 0 -1.591352 -0.203517 -0.162218 11 6 0 -0.890759 -1.555431 0.230328 12 6 0 -1.457356 0.822643 0.996432 13 6 0 -3.077140 -0.473347 -0.485067 14 6 0 -0.814588 -2.524951 -0.962695 15 6 0 0.480789 -1.372299 0.840803 16 6 0 -3.996123 -0.929057 0.461349 17 6 0 -3.576833 -0.279205 -1.777427 18 6 0 2.665505 -0.969244 1.043931 19 6 0 -5.329989 -1.183355 0.188069 20 6 0 -4.908975 -0.519480 -2.106406 21 6 0 -3.074600 2.739293 1.423790 22 6 0 2.412472 -1.324120 2.345772 23 6 0 -5.758843 -0.967886 -1.110736 24 6 0 3.969715 -0.567770 0.486619 25 6 0 -2.631273 3.856245 -0.300537 26 6 0 5.133944 -0.554530 1.274434 27 6 0 4.069590 -0.186695 -0.861805 28 6 0 6.354100 -0.174152 0.739666 29 6 0 5.285776 0.195593 -1.408423 30 6 0 6.439459 0.205015 -0.610184 31 6 0 7.694106 0.598217 -1.166060 32 1 0 -1.517766 -2.010550 0.998782 33 1 0 -0.400635 1.042314 1.151054 34 1 0 -1.875221 0.431330 1.921133 35 1 0 -0.187354 -2.116548 -1.754000 36 1 0 -1.809620 -2.719047 -1.366833 37 1 0 -0.388091 -3.475784 -0.636652 38 1 0 -1.101587 1.256130 -1.368093 39 1 0 -2.895426 0.062194 -2.544344 40 1 0 -6.000954 -1.534110 0.960686 41 1 0 -5.277992 -0.364920 -3.111990 42 1 0 -3.472059 2.369857 2.356338 43 1 0 3.090951 -1.375472 3.182012 44 1 0 -2.640297 4.636191 -1.046493 45 1 0 5.094396 -0.845812 2.316326 46 1 0 3.180656 -0.193181 -1.477595 47 1 0 7.241741 -0.170038 1.359602 48 1 0 5.346745 0.487241 -2.449473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446289 0.000000 3 F 8.769594 4.691977 0.000000 4 O 4.662562 4.302139 6.321945 0.000000 5 N 5.117566 3.681624 6.280800 2.954543 0.000000 6 N 2.568359 5.368670 8.773041 3.192285 4.847784 7 N 5.988703 4.818030 6.651045 2.809729 1.361080 8 N 7.178011 5.106241 6.639702 4.839188 2.193058 9 N 9.346170 12.896965 15.899743 9.642066 11.147547 10 C 3.888873 2.916686 5.698844 1.418821 2.504872 11 C 2.843743 3.118366 6.393198 2.410121 3.874092 12 C 3.707238 2.995731 6.426915 2.422468 1.460304 13 C 5.039322 2.384473 4.154730 2.432640 2.967589 14 C 3.926174 4.111861 6.398893 2.847880 5.075325 15 C 1.762478 4.172168 7.871365 3.062833 4.338393 16 C 5.243937 1.364869 3.600548 3.753383 3.539854 17 C 6.284840 3.627636 3.624767 2.757240 3.713876 18 C 2.548836 6.293301 10.033408 4.473630 5.704882 19 C 6.543314 2.337804 2.354336 4.885143 4.588163 20 C 7.424229 4.120137 2.365107 4.147605 4.723997 21 C 5.981318 3.933793 6.284454 4.247784 1.345259 22 C 1.721497 6.031202 10.190443 5.206344 5.918497 23 C 7.503799 3.592550 1.356964 5.003780 5.064538 24 C 3.993296 7.681777 11.210353 5.282473 6.666956 25 C 7.116263 5.489609 6.819158 4.072138 2.101854 26 C 4.712141 8.752859 12.503365 6.638966 7.761571 27 C 4.999964 8.144156 11.190561 5.035369 6.799157 28 C 6.088674 10.038224 13.625039 7.573828 8.793116 29 C 6.316603 9.510900 12.426209 6.209812 7.953400 30 C 6.786403 10.386899 13.597513 7.395376 8.885631 31 C 8.209495 11.779831 14.867125 8.622773 10.125656 32 H 2.760958 2.361901 6.095858 3.318496 4.146859 33 H 3.302449 3.911085 7.481484 2.620808 2.076722 34 H 3.451339 2.334995 6.376633 3.369032 2.062254 35 H 4.420120 4.972972 6.941798 2.564890 5.244231 36 H 4.782041 3.912268 5.464227 3.147194 5.238329 37 H 3.809695 4.617043 7.089377 3.871886 5.979111 38 H 5.255369 4.652025 6.449006 0.974755 2.466510 39 H 6.510779 4.509639 4.500865 2.340716 3.900858 40 H 6.936897 2.568121 2.615037 5.856733 5.289283 41 H 8.378403 5.202162 2.606749 4.761227 5.512513 42 H 5.881237 3.572345 6.312974 4.920433 2.134372 43 H 2.450379 6.833809 11.142339 6.250646 6.742512 44 H 8.050796 6.491577 7.337225 4.671506 3.142001 45 H 4.438165 8.704555 12.718074 7.116677 7.971729 46 H 4.944212 7.555362 10.291944 4.136012 6.189768 47 H 6.779770 10.878733 14.604800 8.601592 9.674653 48 H 7.139995 10.003012 12.566200 6.374972 8.285380 6 7 8 9 10 6 N 0.000000 7 N 5.144146 0.000000 8 N 6.986989 2.253998 0.000000 9 N 7.613414 10.775605 12.691575 0.000000 10 C 3.273256 3.020290 4.565032 10.447913 0.000000 11 C 2.509217 4.500426 6.008459 10.068287 1.572449 12 C 3.614238 2.452571 3.621605 10.482320 1.553521 13 C 4.718837 3.494474 4.545318 11.907120 1.544218 14 C 3.052059 5.448414 7.125145 10.132842 2.575497 15 C 1.297393 4.934103 6.526004 8.871522 2.581835 16 C 5.560546 4.388011 4.847796 12.990610 2.588082 17 C 5.556752 3.785714 4.895062 12.331210 2.560618 18 C 1.383180 6.052657 7.767535 6.851324 4.490207 19 C 6.890634 5.322561 5.443070 14.294655 3.880746 20 C 6.889127 4.823241 5.482325 13.688665 3.858280 21 C 6.081200 2.205747 1.326251 12.291216 3.657263 22 C 2.316261 6.533515 7.948464 7.753739 4.855550 23 C 7.436634 5.474894 5.713518 14.584660 4.341881 24 C 2.466434 6.777467 8.614178 5.377406 5.610627 25 C 6.442045 1.323760 1.358099 11.776116 4.193117 26 C 3.756683 7.922785 9.629154 4.811658 6.885985 27 C 2.853936 6.640423 8.669109 4.813071 5.704031 28 C 4.896092 8.796320 10.565192 3.489992 7.996528 29 C 4.240827 7.656646 9.694993 3.490031 7.000515 30 C 5.097354 8.683316 10.601817 2.566746 8.053664 31 C 6.491722 9.819165 11.740707 1.139251 9.373911 32 H 3.328235 5.018720 6.178837 10.938737 2.149117 33 H 2.987382 2.755335 4.140199 9.506669 2.166698 34 H 4.095780 3.318646 3.923136 11.155089 2.196352 35 H 2.855202 5.357077 7.266008 9.386156 2.857388 36 H 4.095020 5.598109 7.121807 11.117687 2.797612 37 H 3.255111 6.443104 8.072932 10.134722 3.518616 38 H 3.836579 1.961822 4.111789 9.806126 1.955651 39 H 5.348302 3.625417 5.103051 11.659641 2.728688 40 H 7.614039 6.155211 5.996269 15.118729 4.740884 41 H 7.630621 5.393364 6.070762 14.112003 4.724249 42 H 6.427350 3.234646 2.151918 12.880271 4.062319 43 H 3.358709 7.392876 8.679305 7.720189 5.872079 44 H 7.148527 2.103849 2.153606 11.945128 5.030407 45 H 4.116131 8.297365 9.836288 5.609743 7.159256 46 H 2.483198 5.945303 8.071501 5.626108 4.949988 47 H 5.857826 9.721213 11.401609 3.478367 8.963291 48 H 4.867914 7.825243 9.935335 3.478634 7.337974 11 12 13 14 15 11 C 0.000000 12 C 2.561872 0.000000 13 C 2.542235 2.549143 0.000000 14 C 1.539180 3.931630 3.091334 0.000000 15 C 1.512402 2.932303 3.901911 2.501842 0.000000 16 C 3.176319 3.130512 1.395674 3.833659 4.514775 17 C 3.588150 3.660675 1.399134 3.652007 4.951189 18 C 3.694940 4.495676 5.963365 4.307879 2.230852 19 C 4.454996 4.435624 2.456125 4.849018 5.850376 20 C 4.762308 4.831415 2.446730 4.700425 6.201846 21 C 4.963685 2.543945 3.736950 6.206064 5.466795 22 C 3.929369 4.626541 6.234846 4.775130 2.449214 23 C 5.083493 5.113603 2.797777 5.185751 6.550195 24 C 4.966424 5.625501 7.114159 5.368484 3.597960 25 C 5.709417 3.501849 4.356399 6.667717 6.190739 26 C 6.195886 6.739372 8.397877 6.653747 4.744327 27 C 5.260348 5.917681 7.162392 5.415978 4.145362 28 C 7.392925 7.878983 9.515134 7.733975 5.995129 29 C 6.625797 7.186540 8.440287 6.694362 5.532198 30 C 7.585363 8.082226 9.541567 7.758749 6.332380 31 C 8.960358 9.406168 10.845817 9.066058 7.742247 32 H 1.091234 2.833838 2.645080 2.146266 2.103935 33 H 2.799328 1.090332 3.483935 4.167094 2.589115 34 H 2.788406 1.087570 2.837755 4.263919 3.157684 35 H 2.178804 4.220974 3.558253 1.089210 2.780886 36 H 2.179273 4.272316 2.725305 1.091370 3.454470 37 H 2.166122 4.720886 4.033434 1.091919 2.713388 38 H 3.241030 2.430115 2.770132 3.813566 3.780446 39 H 3.786054 3.896591 2.135520 3.677611 4.991575 40 H 5.162167 5.118578 3.429884 5.619568 6.484870 41 H 5.642360 5.734692 3.428736 5.404367 7.057120 42 H 5.156638 2.881361 4.038979 6.483616 5.650272 43 H 4.959721 5.504141 7.232333 5.809745 3.506310 44 H 6.559523 4.485090 5.158818 7.390683 7.028870 45 H 6.377855 6.888492 8.646418 6.963303 4.872344 46 H 4.620513 5.353865 6.342209 4.654487 3.748943 47 H 8.326592 8.763082 10.486854 8.708796 6.886586 48 H 7.089450 7.634301 8.703072 7.017538 6.161277 16 17 18 19 20 16 C 0.000000 17 C 2.368592 0.000000 18 C 6.687175 6.884983 0.000000 19 C 1.385116 2.784639 8.044020 0.000000 20 C 2.755797 1.393041 8.215817 2.425407 0.000000 21 C 3.902856 4.428471 6.844439 4.690517 5.142647 22 C 6.691578 7.346045 1.372863 8.038730 8.606562 23 C 2.362232 2.383259 8.695529 1.384643 1.383727 24 C 7.974067 7.884133 1.474022 9.324836 9.249716 25 C 5.034123 4.491907 7.290321 5.737540 5.253195 26 C 9.173849 9.234029 2.513625 10.538952 10.596770 27 C 8.207166 7.701604 2.493124 9.510397 9.070524 28 C 10.381448 10.245497 3.785562 11.740557 11.622230 29 C 9.534912 8.882986 3.773156 10.823343 10.243606 30 C 10.551573 10.095694 4.284590 11.877907 11.469548 31 C 11.901365 11.321559 5.712077 13.214942 12.687441 32 H 2.756939 3.865830 4.311161 3.984287 4.833816 33 H 4.158068 4.517814 3.668658 5.493585 5.777142 34 H 2.912018 4.132758 4.832109 4.188812 5.131157 35 H 4.563401 3.855508 4.157346 5.575766 4.996851 36 H 3.365577 3.040470 5.375903 4.143557 3.871830 37 H 4.550750 4.656990 4.293198 5.509786 5.598063 38 H 4.062048 2.941368 4.996111 5.123681 4.265454 39 H 3.350866 1.081217 6.698025 3.865820 2.141148 40 H 2.152852 3.866317 8.685246 1.081739 3.410124 41 H 3.837993 2.163874 8.985323 3.400430 1.082248 42 H 3.840372 4.910857 7.109268 4.558356 5.507184 43 H 7.604466 8.381955 2.217525 8.939397 9.628027 44 H 5.923161 5.056924 7.996393 6.528836 5.731601 45 H 9.278223 9.605731 2.744766 10.644774 10.942326 46 H 7.470420 6.764684 2.688075 8.728456 8.120591 47 H 11.299229 11.264742 4.656213 12.666795 12.640223 48 H 9.887769 8.981610 4.638348 11.123855 10.310721 21 22 23 24 25 21 C 0.000000 22 C 6.889799 0.000000 23 C 5.231841 8.879455 0.000000 24 C 7.838197 2.540378 9.866938 0.000000 25 C 2.101767 7.699252 5.806062 7.985271 0.000000 26 C 8.846003 3.024309 11.158526 1.405794 9.068300 27 C 8.051385 3.785278 9.862571 1.404793 7.846142 28 C 9.892248 4.408904 12.279144 2.429868 9.902678 29 C 9.186280 4.965822 11.109721 2.430211 8.792465 30 C 10.053703 5.224228 12.264780 2.810660 9.782921 31 C 11.280805 6.627519 13.543913 4.238156 10.861736 32 H 5.016510 4.210978 4.850149 5.697049 6.111252 33 H 3.178712 3.865350 6.153616 4.704657 3.873121 34 H 2.648122 4.652551 5.121773 6.100762 4.151803 35 H 6.481800 4.918858 5.724919 4.969940 6.615099 36 H 6.259491 5.792695 4.327645 6.439254 6.711674 37 H 7.077424 4.622516 5.946367 5.358055 7.674860 38 H 3.726549 5.727049 5.167447 5.699533 3.200033 39 H 4.790099 7.349073 3.363845 7.530854 4.415797 40 H 5.199998 8.529261 2.161022 10.028598 6.480845 41 H 5.921518 9.478948 2.144715 9.925282 5.720806 42 H 1.078935 6.947897 5.328275 8.216173 3.158362 43 H 7.618179 1.078085 9.844422 2.947838 8.499579 44 H 3.144700 8.518406 6.413667 8.551252 1.079281 45 H 8.965606 2.724402 11.382111 2.165651 9.415055 46 H 7.493041 4.060451 8.980500 2.149667 7.180656 47 H 10.718919 5.062241 13.257236 3.409758 10.790895 48 H 9.539023 5.906383 11.280234 3.410264 8.922829 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385440 2.789956 0.000000 29 C 2.789885 1.387099 2.427408 0.000000 30 C 2.415173 2.415167 1.404688 1.402946 0.000000 31 C 3.720116 3.720991 2.454376 2.453752 1.427496 32 H 6.814780 6.164964 8.087383 7.546515 8.415161 33 H 5.761658 5.054203 6.875716 6.293102 7.112659 34 H 7.107639 6.592986 8.335717 7.900721 8.694405 35 H 6.318823 4.758352 7.265114 5.951519 7.114255 36 H 7.737862 6.421290 8.806824 7.670822 8.784644 37 H 6.532904 5.544341 7.632310 6.802015 7.756573 38 H 7.010228 5.392508 7.878808 6.474935 7.651579 39 H 8.912587 7.169681 9.818060 8.260762 9.534226 40 H 11.182306 10.322444 12.431640 11.661682 12.659228 41 H 11.299783 9.616257 12.254681 10.714921 11.995105 42 H 9.153461 8.588880 10.278083 9.777552 10.570004 43 H 2.913181 4.327053 4.249278 5.325185 5.300113 44 H 9.631673 8.265405 10.355141 9.092445 10.112748 45 H 1.082566 3.403701 2.126931 3.872325 3.387904 46 H 3.394050 1.081408 3.871351 2.141837 3.395698 47 H 2.144271 3.872657 1.082703 3.409024 2.159716 48 H 3.872732 2.146160 3.409224 1.082848 2.157930 31 32 33 34 35 31 C 0.000000 32 H 9.815844 0.000000 33 H 8.431552 3.254404 0.000000 34 H 10.056372 2.634632 1.772209 0.000000 35 H 8.356616 3.059254 4.296886 4.779872 0.000000 36 H 10.068037 2.486620 4.740552 4.554108 1.773316 37 H 9.066403 2.469356 4.858936 4.900955 1.770955 38 H 8.822578 4.055428 2.623576 3.478191 3.515636 39 H 10.692295 4.329891 4.565149 4.595385 3.564438 40 H 14.022287 4.508594 6.167477 4.669806 6.442569 41 H 13.152552 5.809117 6.628911 6.127413 5.552201 42 H 11.841842 4.984996 3.556505 2.548957 6.914621 43 H 6.632512 5.139075 4.707616 5.432974 5.971657 44 H 11.095919 7.044316 4.770875 5.203172 7.219209 45 H 4.579380 6.842020 5.926065 7.096677 6.788167 46 H 4.592886 5.613416 4.611061 6.123990 3.888345 47 H 2.678398 8.958049 7.740749 9.154013 8.287030 48 H 2.677605 8.077805 6.804724 8.441689 6.155457 36 37 38 39 40 36 H 0.000000 37 H 1.768208 0.000000 38 H 4.037740 4.840980 0.000000 39 H 3.209488 4.737437 2.454976 0.000000 40 H 4.938491 6.150270 6.100200 4.947496 0.000000 41 H 4.540605 6.302056 4.807425 2.486216 4.298414 42 H 6.520939 7.255368 4.553121 5.447430 4.856347 43 H 6.820027 5.576489 6.723552 8.408017 9.360672 44 H 7.408925 8.428792 3.727716 4.819760 7.307215 45 H 8.046124 6.759771 7.508883 9.396162 11.199032 46 H 5.594204 4.921241 4.522178 6.174297 9.594022 47 H 9.790712 8.551451 8.892997 10.865399 13.318739 48 H 7.916183 7.202793 6.583431 8.253669 12.020204 41 42 43 44 45 41 H 0.000000 42 H 6.375187 0.000000 43 H 10.520213 7.601468 0.000000 44 H 6.019537 4.172212 9.320276 0.000000 45 H 11.716839 9.150206 2.245829 10.059145 0.000000 46 H 8.616813 8.094864 4.808097 7.575763 4.299089 47 H 13.295745 11.055770 4.690769 11.249169 2.446034 48 H 10.679426 10.218188 6.346017 9.109060 4.955154 46 47 48 46 H 0.000000 47 H 4.954053 0.000000 48 H 2.469709 4.304890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2686437 0.0616479 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 3072.5701212364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000415 -0.000157 0.000226 Rot= 1.000000 0.000006 0.000010 0.000011 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2778 1919. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1294 575. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82408943 A.U. after 12 cycles NFock= 12 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 -0.000066789 0.000016420 -0.000009313 2 9 -0.000000196 -0.000002893 -0.000001162 3 9 -0.000005509 0.000011868 0.000002302 4 8 0.000150429 0.000022408 0.000092474 5 7 0.000611442 0.000425502 0.000415318 6 7 0.000013340 -0.000013087 0.000013957 7 7 0.000055197 0.000040180 0.000042514 8 7 -0.000032307 -0.000017436 -0.000020139 9 7 0.037814967 0.011857180 -0.016738861 10 6 -0.000186524 -0.000067247 0.000073607 11 6 -0.000018565 0.000038405 -0.000024082 12 6 -0.000277360 -0.000203661 -0.000157989 13 6 0.000006075 -0.000002317 -0.000008594 14 6 0.000008387 0.000012930 -0.000007082 15 6 -0.000033309 -0.000048688 0.000032707 16 6 0.000004375 -0.000014179 -0.000002157 17 6 -0.000006939 0.000036033 0.000012419 18 6 -0.000039349 -0.000003507 0.000072669 19 6 -0.000006194 0.000023304 0.000005501 20 6 0.000006947 -0.000034287 -0.000009116 21 6 -0.000425212 -0.000299206 -0.000282837 22 6 0.000013127 0.000061695 -0.000037391 23 6 0.000001432 0.000002594 0.000000303 24 6 0.000161357 -0.000013921 -0.000087634 25 6 -0.000039440 -0.000023552 -0.000019495 26 6 -0.000246873 -0.000035333 0.000009609 27 6 -0.000168551 -0.000033108 0.000177302 28 6 0.000069302 0.000151053 -0.000576175 29 6 0.000517581 0.000010464 0.000320588 30 6 -0.001137645 -0.000346711 0.000492129 31 6 -0.036881339 -0.011561617 0.016325179 32 1 0.000029595 -0.000047647 -0.000004853 33 1 0.000024165 -0.000013021 -0.000163668 34 1 0.000120119 0.000072441 0.000086155 35 1 0.000022958 -0.000012550 0.000009717 36 1 0.000002412 0.000026533 -0.000026766 37 1 -0.000030779 -0.000010724 0.000006495 38 1 -0.000108960 -0.000027828 -0.000075572 39 1 -0.000004230 0.000011839 0.000001130 40 1 0.000003366 -0.000015331 -0.000003880 41 1 -0.000001486 0.000005720 0.000001231 42 1 0.000082231 0.000052294 0.000058435 43 1 0.000007414 -0.000038370 -0.000015141 44 1 0.000005473 0.000004552 0.000007663 45 1 -0.000027199 0.000008561 0.000016165 46 1 -0.000013110 -0.000024930 0.000006740 47 1 0.000021165 0.000008028 0.000012420 48 1 0.000005011 0.000011148 -0.000022821 ------------------------------------------------------------------- Cartesian Forces: Max 0.037814967 RMS 0.005010509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019924 RMS 0.002669432 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 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)= 0.00315797 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33060 -0.00004 0.00000 -0.00004 -0.00004 3.33056 R2 3.25316 0.00006 0.00000 0.00007 0.00007 3.25323 R3 2.57923 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56429 0.00000 0.00000 0.00000 0.00000 2.56429 R5 2.68118 0.00000 0.00000 0.00001 0.00001 2.68119 R6 1.84202 -0.00000 0.00000 -0.00000 -0.00000 1.84202 R7 2.57207 0.00000 0.00000 0.00000 0.00000 2.57207 R8 2.75957 0.00000 0.00000 0.00000 0.00000 2.75958 R9 2.54217 -0.00000 0.00000 -0.00000 -0.00000 2.54217 R10 2.45172 0.00005 0.00000 0.00005 0.00005 2.45177 R11 2.61383 0.00002 0.00000 0.00002 0.00002 2.61386 R12 2.50154 0.00000 0.00000 0.00000 0.00000 2.50155 R13 2.50625 0.00000 0.00000 0.00000 0.00000 2.50626 R14 2.56644 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R15 2.15287 0.04302 0.00000 0.05000 0.05000 2.20287 R16 2.97150 -0.00000 0.00000 -0.00000 -0.00000 2.97150 R17 2.93573 0.00000 0.00000 0.00000 0.00000 2.93573 R18 2.91815 -0.00000 0.00000 -0.00000 -0.00000 2.91815 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85803 0.00001 0.00000 0.00001 0.00001 2.85804 R21 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R22 2.06043 -0.00000 0.00000 -0.00000 -0.00000 2.06043 R23 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R24 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R25 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R28 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R29 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R30 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R31 2.04320 0.00000 0.00000 0.00000 0.00000 2.04321 R32 2.59433 -0.00002 0.00000 -0.00003 -0.00003 2.59431 R33 2.78550 0.00013 0.00000 0.00015 0.00015 2.78565 R34 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R35 2.04419 0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61487 -0.00000 0.00000 -0.00000 -0.00000 2.61486 R37 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03729 -0.00000 0.00000 -0.00001 -0.00001 2.03728 R40 2.65657 -0.00016 0.00000 -0.00019 -0.00019 2.65638 R41 2.65467 -0.00015 0.00000 -0.00018 -0.00018 2.65449 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61810 0.00023 0.00000 0.00027 0.00027 2.61837 R44 2.04575 0.00001 0.00000 0.00002 0.00002 2.04577 R45 2.62124 0.00023 0.00000 0.00027 0.00027 2.62151 R46 2.04357 0.00001 0.00000 0.00001 0.00001 2.04357 R47 2.65448 -0.00040 0.00000 -0.00047 -0.00047 2.65401 R48 2.04601 0.00002 0.00000 0.00003 0.00003 2.04604 R49 2.65118 -0.00042 0.00000 -0.00048 -0.00048 2.65070 R50 2.04629 0.00002 0.00000 0.00003 0.00003 2.04632 R51 2.69758 0.00106 0.00000 0.00123 0.00123 2.69881 A1 1.55906 -0.00001 0.00000 -0.00001 -0.00001 1.55905 A2 1.88748 0.00000 0.00000 0.00000 0.00000 1.88748 A3 2.10678 0.00001 0.00000 0.00001 0.00001 2.10679 A4 1.90554 -0.00000 0.00000 -0.00000 -0.00000 1.90554 A5 2.27024 -0.00000 0.00000 -0.00000 -0.00000 2.27024 A6 1.96555 0.00003 0.00000 0.00004 0.00004 1.96559 A7 1.79834 0.00000 0.00000 0.00000 0.00000 1.79835 A8 1.79874 -0.00000 0.00000 -0.00000 -0.00000 1.79874 A9 1.87183 -0.00000 0.00000 -0.00001 -0.00001 1.87183 A10 1.90401 -0.00001 0.00000 -0.00001 -0.00001 1.90399 A11 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A12 1.92121 0.00000 0.00000 0.00000 0.00000 1.92121 A13 1.90779 0.00001 0.00000 0.00001 0.00001 1.90779 A14 1.93300 0.00000 0.00000 0.00000 0.00000 1.93301 A15 1.94992 -0.00000 0.00000 -0.00000 -0.00000 1.94991 A16 1.98309 0.00000 0.00000 0.00000 0.00000 1.98309 A17 1.85289 0.00000 0.00000 0.00000 0.00000 1.85289 A18 1.92225 0.00001 0.00000 0.00001 0.00001 1.92226 A19 1.88763 -0.00000 0.00000 -0.00000 -0.00000 1.88763 A20 1.86223 -0.00001 0.00000 -0.00001 -0.00001 1.86222 A21 1.96162 0.00000 0.00000 0.00000 0.00000 1.96162 A22 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A23 1.87044 -0.00000 0.00000 -0.00000 -0.00000 1.87044 A24 1.89910 -0.00001 0.00000 -0.00001 -0.00001 1.89909 A25 1.94263 0.00001 0.00000 0.00001 0.00001 1.94264 A26 1.90106 0.00000 0.00000 0.00000 0.00000 1.90106 A27 2.15175 -0.00000 0.00000 -0.00000 -0.00000 2.15175 A28 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A29 2.02250 -0.00000 0.00000 -0.00000 -0.00000 2.02250 A30 1.93416 0.00000 0.00000 0.00000 0.00000 1.93417 A31 1.93256 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A33 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89936 A34 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A35 1.88790 -0.00000 0.00000 -0.00000 -0.00000 1.88790 A36 1.97698 -0.00001 0.00000 -0.00002 -0.00002 1.97696 A37 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A38 2.20508 0.00001 0.00000 0.00001 0.00001 2.20509 A39 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 A40 2.03237 -0.00000 0.00000 -0.00000 -0.00000 2.03237 A41 2.16548 0.00000 0.00000 0.00000 0.00000 2.16548 A42 2.13617 0.00000 0.00000 0.00000 0.00000 2.13618 A43 2.06452 0.00000 0.00000 0.00000 0.00000 2.06453 A44 2.08245 -0.00000 0.00000 -0.00000 -0.00000 2.08245 A45 1.99614 -0.00004 0.00000 -0.00005 -0.00005 1.99609 A46 2.08269 0.00003 0.00000 0.00003 0.00003 2.08272 A47 2.20435 0.00002 0.00000 0.00002 0.00002 2.20437 A48 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 A49 2.11289 -0.00000 0.00000 -0.00000 -0.00000 2.11289 A50 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A51 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 A52 2.11866 0.00000 0.00000 0.00000 0.00000 2.11866 A53 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A56 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A57 1.92699 0.00003 0.00000 0.00003 0.00003 1.92702 A58 2.10145 -0.00001 0.00000 -0.00001 -0.00001 2.10143 A59 2.25475 -0.00002 0.00000 -0.00002 -0.00002 2.25473 A60 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 A61 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 A62 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A63 2.12168 0.00005 0.00000 0.00005 0.00005 2.12173 A64 2.09406 0.00007 0.00000 0.00008 0.00008 2.09414 A65 2.06745 -0.00012 0.00000 -0.00014 -0.00014 2.06731 A66 1.99616 0.00000 0.00000 0.00000 0.00000 1.99616 A67 2.12715 -0.00000 0.00000 -0.00000 -0.00000 2.12715 A68 2.15987 -0.00000 0.00000 -0.00000 -0.00000 2.15987 A69 2.11255 -0.00001 0.00000 -0.00002 -0.00002 2.11253 A70 2.10199 -0.00002 0.00000 -0.00002 -0.00002 2.10197 A71 2.06864 0.00003 0.00000 0.00004 0.00004 2.06868 A72 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A73 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07888 A74 2.09207 0.00003 0.00000 0.00003 0.00003 2.09210 A75 2.09272 0.00011 0.00000 0.00013 0.00013 2.09285 A76 2.09678 -0.00005 0.00000 -0.00006 -0.00006 2.09672 A77 2.09368 -0.00006 0.00000 -0.00007 -0.00007 2.09361 A78 2.09282 0.00011 0.00000 0.00013 0.00013 2.09295 A79 2.09723 -0.00005 0.00000 -0.00006 -0.00006 2.09717 A80 2.09313 -0.00006 0.00000 -0.00007 -0.00007 2.09306 A81 2.08860 -0.00008 0.00000 -0.00009 -0.00009 2.08851 A82 2.09667 0.00004 0.00000 0.00005 0.00005 2.09671 A83 2.09791 0.00004 0.00000 0.00004 0.00004 2.09796 A84 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 A85 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D1 0.00937 0.00000 0.00000 0.00000 0.00000 0.00937 D2 3.11212 0.00002 0.00000 0.00002 0.00002 3.11214 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00501 D4 3.13683 0.00002 0.00000 0.00003 0.00003 3.13685 D5 -2.77883 -0.00007 0.00000 -0.00009 -0.00009 -2.77891 D6 -0.69843 -0.00008 0.00000 -0.00009 -0.00009 -0.69853 D7 1.42838 -0.00008 0.00000 -0.00010 -0.00010 1.42828 D8 -3.11495 -0.00013 0.00000 -0.00015 -0.00015 -3.11509 D9 -0.00765 0.00002 0.00000 0.00002 0.00002 -0.00763 D10 -0.98535 -0.00005 0.00000 -0.00006 -0.00006 -0.98541 D11 1.11131 -0.00006 0.00000 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0.00000 -0.00767 D85 0.00012 0.00001 0.00000 0.00001 0.00001 0.00012 D86 3.14145 -0.00002 0.00000 -0.00003 -0.00003 3.14142 D87 -3.14007 0.00001 0.00000 0.00001 0.00001 -3.14006 D88 0.00126 -0.00002 0.00000 -0.00002 -0.00002 0.00124 D89 -3.10273 -0.00003 0.00000 -0.00003 -0.00003 -3.10276 D90 0.03863 -0.00001 0.00000 -0.00001 -0.00001 0.03861 D91 0.03739 -0.00003 0.00000 -0.00004 -0.00004 0.03735 D92 -3.10444 -0.00002 0.00000 -0.00002 -0.00002 -3.10446 D93 3.14154 0.00001 0.00000 0.00001 0.00001 3.14155 D94 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D95 -0.00061 0.00001 0.00000 0.00001 0.00001 -0.00060 D96 -3.14155 0.00001 0.00000 0.00001 0.00001 -3.14154 D97 -3.14158 -0.00001 0.00000 -0.00002 -0.00002 3.14159 D98 -0.00065 -0.00001 0.00000 -0.00001 -0.00001 -0.00066 D99 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D100 3.13817 0.00000 0.00000 0.00001 0.00001 3.13818 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00393 -0.00000 0.00000 -0.00000 -0.00000 0.00393 D103 0.00118 -0.00001 0.00000 -0.00001 -0.00001 0.00117 D104 -3.13743 -0.00002 0.00000 -0.00002 -0.00002 -3.13745 D105 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D106 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 D107 -0.00078 0.00001 0.00000 0.00001 0.00001 -0.00076 D108 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D109 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D110 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D111 3.13787 0.00001 0.00000 0.00001 0.00001 3.13788 D112 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D113 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 D114 -3.14102 -0.00001 0.00000 -0.00001 -0.00001 -3.14103 D115 3.14101 0.00001 0.00000 0.00001 0.00001 3.14102 D116 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D117 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 3.13999 0.00001 0.00000 0.00001 0.00001 3.14000 D120 -0.00194 0.00001 0.00000 0.00001 0.00001 -0.00193 D121 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D122 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D123 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D124 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.044837 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.915464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748618 -1.720714 2.547808 2 9 0 -3.586819 -1.147903 1.744679 3 9 0 -7.061379 -1.208470 -1.407848 4 8 0 -0.922795 0.299779 -1.307473 5 7 0 -2.146047 2.078255 0.709950 6 7 0 1.557833 -1.010223 0.216116 7 7 0 -1.846129 2.796023 -0.406921 8 7 0 -3.406919 3.869562 0.814537 9 7 0 8.719264 0.919015 -1.619024 10 6 0 -1.591904 -0.203610 -0.162069 11 6 0 -0.891402 -1.555560 0.230511 12 6 0 -1.457910 0.822548 0.996584 13 6 0 -3.077689 -0.473353 -0.485004 14 6 0 -0.815211 -2.525075 -0.962514 15 6 0 0.480118 -1.372501 0.841084 16 6 0 -3.996750 -0.929025 0.461356 17 6 0 -3.577307 -0.279151 -1.777384 18 6 0 2.664902 -0.969529 1.044346 19 6 0 -5.330620 -1.183228 0.188004 20 6 0 -4.909448 -0.519338 -2.106437 21 6 0 -3.075275 2.739144 1.423729 22 6 0 2.411724 -1.324357 2.346156 23 6 0 -5.759395 -0.967704 -1.110818 24 6 0 3.969247 -0.568123 0.487092 25 6 0 -2.631728 3.856144 -0.300509 26 6 0 5.133369 -0.554865 1.274889 27 6 0 4.069360 -0.187119 -0.861237 28 6 0 6.353669 -0.174512 0.740063 29 6 0 5.285795 0.195106 -1.407707 30 6 0 6.439225 0.204529 -0.609551 31 6 0 7.694517 0.597825 -1.165580 32 1 0 -1.518478 -2.010655 0.998923 33 1 0 -0.401183 1.042160 1.151243 34 1 0 -1.875832 0.431268 1.921273 35 1 0 -0.187889 -2.116711 -1.753770 36 1 0 -1.810226 -2.719098 -1.366732 37 1 0 -0.388806 -3.475940 -0.636444 38 1 0 -1.102051 1.255997 -1.367960 39 1 0 -2.895844 0.062230 -2.544260 40 1 0 -6.001646 -1.533958 0.960579 41 1 0 -5.278406 -0.364729 -3.112035 42 1 0 -3.472861 2.369678 2.356210 43 1 0 3.090136 -1.375745 3.182444 44 1 0 -2.640680 4.636094 -1.046462 45 1 0 5.093755 -0.846077 2.316807 46 1 0 3.180514 -0.193584 -1.477162 47 1 0 7.241276 -0.170394 1.360075 48 1 0 5.346906 0.486709 -2.448777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446250 0.000000 3 F 8.769587 4.691978 0.000000 4 O 4.662532 4.302144 6.321955 0.000000 5 N 5.117516 3.681656 6.280773 2.954542 0.000000 6 N 2.568348 5.368697 8.773106 3.192326 4.847814 7 N 5.988659 4.818085 6.651064 2.809764 1.361081 8 N 7.178015 5.106123 6.639314 4.839127 2.193061 9 N 9.373465 12.923866 15.924807 9.666944 11.172419 10 C 3.888840 2.916687 5.698847 1.418823 2.504875 11 C 2.843730 3.118359 6.393224 2.410118 3.874095 12 C 3.707188 2.995760 6.426912 2.422461 1.460305 13 C 5.039294 2.384474 4.154735 2.432645 2.967588 14 C 3.926183 4.111850 6.398937 2.847872 5.075324 15 C 1.762455 4.172158 7.871390 3.062839 4.338394 16 C 5.243908 1.364869 3.600551 3.753388 3.539864 17 C 6.284823 3.627636 3.624769 2.757247 3.713852 18 C 2.548886 6.293354 10.033489 4.473675 5.704914 19 C 6.543294 2.337804 2.354338 4.885150 4.588159 20 C 7.424217 4.120137 2.365108 4.147613 4.723971 21 C 5.981308 3.933678 6.284147 4.247721 1.345258 22 C 1.721535 6.031204 10.190469 5.206327 5.918464 23 C 7.503786 3.592551 1.356966 5.003788 5.064519 24 C 3.993428 7.681915 11.210511 5.282594 6.667069 25 C 7.116248 5.489579 6.818968 4.072119 2.101856 26 C 4.712279 8.752947 12.503446 6.638986 7.761597 27 C 5.000082 8.144383 11.190858 5.035653 6.799400 28 C 6.088948 10.038429 13.625201 7.573921 8.793239 29 C 6.316838 9.511282 12.426695 6.210281 7.953805 30 C 6.786640 10.387157 13.597799 7.395640 8.885878 31 C 8.210383 11.780735 14.868015 8.623632 10.126500 32 H 2.760948 2.361891 6.095884 3.318495 4.146871 33 H 3.302409 3.911115 7.481477 2.620781 2.076724 34 H 3.451277 2.335047 6.376652 3.369031 2.062253 35 H 4.420116 4.972972 6.941860 2.564896 5.244238 36 H 4.782057 3.912264 5.464275 3.147168 5.238319 37 H 3.809726 4.617011 7.089409 3.871883 5.979110 38 H 5.255380 4.652025 6.448937 0.974753 2.466525 39 H 6.510771 4.509641 4.500866 2.340725 3.900824 40 H 6.936875 2.568120 2.615038 5.856739 5.289286 41 H 8.378396 5.202162 2.606750 4.761235 5.512477 42 H 5.881232 3.572161 6.312586 4.920355 2.134370 43 H 2.450403 6.833800 11.142353 6.250628 6.742475 44 H 8.050784 6.491554 7.337037 4.671497 3.142003 45 H 4.438307 8.704643 12.718163 7.116690 7.971728 46 H 4.944353 7.555646 10.292287 4.136345 6.190070 47 H 6.780030 10.878929 14.604963 8.601682 9.674757 48 H 7.140226 10.003423 12.566730 6.375474 8.285827 6 7 8 9 10 6 N 0.000000 7 N 5.144185 0.000000 8 N 6.987072 2.253999 0.000000 9 N 7.640404 10.799068 12.715040 0.000000 10 C 3.273300 3.020328 4.564950 10.473929 0.000000 11 C 2.509253 4.500456 6.008400 10.095008 1.572448 12 C 3.614262 2.452579 3.621611 10.508357 1.553522 13 C 4.718884 3.494519 4.545120 11.932845 1.544217 14 C 3.052095 5.448446 7.125044 10.158689 2.575493 15 C 1.297421 4.934119 6.526024 8.898691 2.581840 16 C 5.560588 4.388059 4.847585 13.016921 2.588082 17 C 5.556813 3.785742 4.894784 12.355821 2.560619 18 C 1.383193 6.052682 7.767665 6.878621 4.490264 19 C 6.890683 5.322598 5.442781 14.320754 3.880747 20 C 6.889190 4.823266 5.481983 13.713067 3.858282 21 C 6.081264 2.205746 1.326253 12.315939 3.657177 22 C 2.316221 6.533473 7.948538 7.780773 4.855544 23 C 7.436693 5.474922 5.713168 14.609913 4.341883 24 C 2.466536 6.777562 8.614412 5.404623 5.610766 25 C 6.442115 1.323762 1.358098 11.798738 4.193089 26 C 3.756702 7.922773 9.629330 4.837943 6.886039 27 C 2.854112 6.640674 8.669465 4.839357 5.704299 28 C 4.896221 8.796382 10.565470 3.515270 7.996676 29 C 4.241146 7.657068 9.695529 3.515310 7.000953 30 C 5.097581 8.683547 10.602218 2.593858 8.053934 31 C 6.492595 9.819958 11.741678 1.165709 9.374805 32 H 3.328264 5.018756 6.178767 10.965763 2.149117 33 H 2.987388 2.755318 4.140292 9.532686 2.166691 34 H 4.095793 3.318649 3.923131 11.181576 2.196360 35 H 2.855225 5.357118 7.265935 9.411225 2.857398 36 H 4.095056 5.598133 7.121644 11.143144 2.797598 37 H 3.255153 6.443135 8.072841 10.160611 3.518611 38 H 3.836670 1.961869 4.111743 9.830300 1.955655 39 H 5.348371 3.625430 5.102792 11.683359 2.728693 40 H 7.614083 6.155251 5.995996 15.145184 4.740885 41 H 7.630689 5.393377 6.070392 14.135481 4.724251 42 H 6.427411 3.234644 2.151920 12.905611 4.062208 43 H 3.358670 7.392828 8.679398 7.746424 5.872067 44 H 7.148602 2.103850 2.153604 11.966320 5.030390 45 H 4.116138 8.297324 9.836439 5.634769 7.159304 46 H 2.483381 5.945613 8.071885 5.651172 4.950308 47 H 5.857941 9.721257 11.401882 3.499470 8.963432 48 H 4.868216 7.825718 9.935913 3.499739 7.338438 11 12 13 14 15 11 C 0.000000 12 C 2.561874 0.000000 13 C 2.542241 2.549147 0.000000 14 C 1.539180 3.931629 3.091341 0.000000 15 C 1.512407 2.932299 3.901919 2.501853 0.000000 16 C 3.176323 3.130525 1.395675 3.833664 4.514777 17 C 3.588168 3.660666 1.399134 3.652035 4.951210 18 C 3.695004 4.495709 5.963427 4.307946 2.230916 19 C 4.455008 4.435631 2.456127 4.849038 5.850386 20 C 4.762329 4.831408 2.446732 4.700459 6.201869 21 C 4.963623 2.543946 3.736764 6.205969 5.466802 22 C 3.929382 4.626512 6.234848 4.775157 2.449216 23 C 5.083513 5.113602 2.797780 5.185784 6.550214 24 C 4.966566 5.625619 7.114300 5.368618 3.598105 25 C 5.709401 3.501856 4.356313 6.667678 6.190763 26 C 6.195965 6.739413 8.397937 6.653819 4.744414 27 C 5.260580 5.917909 7.162667 5.416209 4.145562 28 C 7.393104 7.879131 9.515284 7.734129 5.995331 29 C 6.626187 7.186923 8.440740 6.694763 5.532539 30 C 7.585625 8.082472 9.541839 7.759005 6.332639 31 C 8.961258 9.407039 10.846707 9.066930 7.743155 32 H 1.091234 2.833852 2.645085 2.146264 2.103934 33 H 2.799323 1.090331 3.483930 4.167080 2.589108 34 H 2.788416 1.087570 2.837775 4.263931 3.157672 35 H 2.178805 4.220976 3.558277 1.089210 2.780890 36 H 2.179276 4.272312 2.725303 1.091372 3.454483 37 H 2.166120 4.720886 4.033430 1.091919 2.713407 38 H 3.241040 2.430141 2.770093 3.813551 3.780495 39 H 3.786079 3.896577 2.135521 3.677649 4.991606 40 H 5.162177 5.118589 3.429886 5.619583 6.484876 41 H 5.642384 5.734680 3.428737 5.404410 7.057149 42 H 5.156551 2.881357 4.038748 6.483490 5.650270 43 H 4.959726 5.504108 7.232327 5.809765 3.506305 44 H 6.559514 4.485099 5.158747 7.390651 7.028899 45 H 6.377939 6.888514 8.646478 6.963394 4.872426 46 H 4.620782 5.354151 6.342536 4.654732 3.749167 47 H 8.326767 8.763213 10.486999 8.708956 6.886775 48 H 7.089847 7.634712 8.703559 7.017942 6.161613 16 17 18 19 20 16 C 0.000000 17 C 2.368591 0.000000 18 C 6.687236 6.885052 0.000000 19 C 1.385117 2.784638 8.044089 0.000000 20 C 2.755798 1.393042 8.215892 2.425406 0.000000 21 C 3.902658 4.428235 6.844547 4.690267 5.142370 22 C 6.691584 7.346055 1.372848 8.038745 8.606578 23 C 2.362233 2.383260 8.695604 1.384643 1.383727 24 C 7.974210 7.884278 1.474102 9.324985 9.249865 25 C 5.034041 4.491764 7.290407 5.737415 5.253021 26 C 9.173926 9.234081 2.513648 10.539034 10.596829 27 C 8.207424 7.701903 2.493173 9.510666 9.070826 28 C 10.381626 10.245622 3.785716 11.740737 11.622361 29 C 9.535341 8.883477 3.773330 10.823787 10.244102 30 C 10.551842 10.095973 4.284775 11.878182 11.469830 31 C 11.902266 11.322429 5.712915 13.215845 12.688310 32 H 2.756943 3.865845 4.311227 3.984301 4.833834 33 H 4.158078 4.517795 3.668678 5.493590 5.777127 34 H 2.912052 4.132768 4.832132 4.188840 5.131171 35 H 4.563420 3.855559 4.157390 5.575801 4.996907 36 H 3.365584 3.040485 5.375970 4.143583 3.871858 37 H 4.550737 4.657010 4.293284 5.509789 5.598086 38 H 4.062020 2.941292 4.996211 5.123636 4.265376 39 H 3.350867 1.081218 6.698098 3.865820 2.141147 40 H 2.152853 3.866316 8.685313 1.081739 3.410123 41 H 3.837993 2.163875 8.985400 3.400430 1.082248 42 H 3.840100 4.910580 7.109390 4.558018 5.506851 43 H 7.604462 8.381957 2.217499 8.939400 9.628034 44 H 5.923090 5.056793 7.996479 6.528721 5.731435 45 H 9.278301 9.605786 2.744764 10.644862 10.942391 46 H 7.470733 6.765028 2.688112 8.728779 8.120935 47 H 11.299401 11.264866 4.656340 12.666971 12.640354 48 H 9.888230 8.982143 4.638500 11.124337 10.311262 21 22 23 24 25 21 C 0.000000 22 C 6.889853 0.000000 23 C 5.231554 8.879474 0.000000 24 C 7.838406 2.540451 9.867090 0.000000 25 C 2.101766 7.699275 5.805895 7.985445 0.000000 26 C 8.846157 3.024415 11.158600 1.405695 9.068385 27 C 8.051702 3.785292 9.862862 1.404698 7.846462 28 C 9.892512 4.409151 12.279302 2.429895 9.902845 29 C 9.186766 4.965938 11.110198 2.430242 8.792967 30 C 10.054064 5.224410 12.265061 2.810766 9.783250 31 C 11.281764 6.628347 13.544802 4.238914 10.862611 32 H 5.016440 4.211001 4.850168 5.697192 6.111234 33 H 3.178800 3.865316 6.153610 4.704761 3.873166 34 H 2.648113 4.652513 5.121793 6.100870 4.151803 35 H 6.481730 4.918862 5.724970 4.970047 6.615081 36 H 6.259347 5.792728 4.327680 6.439384 6.711595 37 H 7.077337 4.622573 5.946386 5.358205 7.674829 38 H 3.726509 5.727085 5.167381 5.699710 3.200020 39 H 4.789885 7.349086 3.363844 7.530997 4.415649 40 H 5.199765 8.529276 2.161022 10.028746 6.480732 41 H 5.921230 9.478967 2.144714 9.925430 5.720607 42 H 1.078935 6.947973 5.327912 8.216402 3.158361 43 H 7.618247 1.078083 9.844430 2.947883 8.499609 44 H 3.144700 8.518428 6.413508 8.551421 1.079282 45 H 8.965738 2.724501 11.382192 2.165557 9.415111 46 H 7.493395 4.060474 8.980838 2.149575 7.181014 47 H 10.719174 5.062466 13.257393 3.409759 10.791050 48 H 9.539544 5.906491 11.280753 3.410269 8.923382 26 27 28 29 30 26 C 0.000000 27 C 2.414619 0.000000 28 C 1.385583 2.789693 0.000000 29 C 2.789625 1.387242 2.426909 0.000000 30 C 2.415171 2.415159 1.404439 1.402690 0.000000 31 C 3.720761 3.721630 2.454761 2.454129 1.428149 32 H 6.814878 6.165177 8.087591 7.546879 8.415418 33 H 5.761688 5.054400 6.875856 6.293445 7.112890 34 H 7.107684 6.593184 8.335882 7.901062 8.694633 35 H 6.318855 4.758583 7.265213 5.951931 7.114494 36 H 7.737931 6.421524 8.806968 7.671230 8.784893 37 H 6.533016 5.544557 7.632508 6.802391 7.756841 38 H 7.010302 5.392851 7.878952 6.475465 7.651902 39 H 8.912630 7.169994 9.818163 8.261273 9.534509 40 H 11.182396 10.322701 12.431836 11.662109 12.659499 41 H 11.299837 9.616567 12.254795 10.715432 11.995388 42 H 9.153655 8.589195 10.278401 9.778031 10.570385 43 H 2.913316 4.327016 4.249569 5.325220 5.300272 44 H 9.631748 8.265732 10.355284 9.092958 10.113077 45 H 1.082575 3.403465 2.127089 3.872073 3.387866 46 H 3.393811 1.081412 3.871093 2.141988 3.395650 47 H 2.144375 3.872410 1.082718 3.408535 2.159463 48 H 3.872487 2.146265 3.408736 1.082864 2.157669 31 32 33 34 35 31 C 0.000000 32 H 9.816747 0.000000 33 H 8.432406 3.254417 0.000000 34 H 10.057236 2.634658 1.772209 0.000000 35 H 8.357452 3.059253 4.296866 4.779883 0.000000 36 H 10.068892 2.486630 4.740534 4.554129 1.773315 37 H 9.067285 2.469341 4.858931 4.900963 1.770957 38 H 8.823478 4.055437 2.623610 3.478214 3.515636 39 H 10.693146 4.329912 4.565122 4.595389 3.564503 40 H 14.023193 4.508604 6.167489 4.669838 6.442597 41 H 13.153400 5.809139 6.628889 6.127422 5.552268 42 H 11.842838 4.984893 3.556607 2.548941 6.914525 43 H 6.633296 5.139086 4.707585 5.432927 5.971657 44 H 11.096761 7.044304 4.770913 5.203172 7.219199 45 H 4.579939 6.842126 5.926072 7.096704 6.788216 46 H 4.593434 5.613668 4.611305 6.124250 3.888582 47 H 2.678529 8.958252 7.740871 9.154158 8.287139 48 H 2.677726 8.078178 6.805086 8.442059 6.155874 36 37 38 39 40 36 H 0.000000 37 H 1.768209 0.000000 38 H 4.037685 4.840978 0.000000 39 H 3.209506 4.737473 2.454884 0.000000 40 H 4.938516 6.150265 6.100163 4.947496 0.000000 41 H 4.540640 6.302092 4.807337 2.486214 4.298413 42 H 6.520759 7.255248 4.553073 5.447189 4.856018 43 H 6.820055 5.576537 6.723591 8.408024 9.360675 44 H 7.408852 8.428769 3.727707 4.819620 7.307110 45 H 8.046218 6.759908 7.508944 9.396207 11.199128 46 H 5.594453 4.921454 4.522563 6.174647 9.594335 47 H 9.790866 8.551659 8.893136 10.865503 13.318930 48 H 7.916600 7.203161 6.583997 8.254225 12.020667 41 42 43 44 45 41 H 0.000000 42 H 6.374847 0.000000 43 H 10.520224 7.601565 0.000000 44 H 6.019337 4.172211 9.320306 0.000000 45 H 11.716900 9.150385 2.245966 10.059188 0.000000 46 H 8.617159 8.095212 4.808077 7.576120 4.298889 47 H 13.295862 11.056084 4.691041 11.249302 2.446167 48 H 10.679986 10.218697 6.346053 9.109633 4.954916 46 47 48 46 H 0.000000 47 H 4.953810 0.000000 48 H 2.469836 4.304390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2685342 0.0615982 0.0586915 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 3071.6804549123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000433 0.000157 -0.000203 Rot= 1.000000 -0.000005 -0.000012 -0.000010 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3182 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 675. Error on total polarization charges = 0.02179 SCF Done: E(RB3LYP) = -1795.82463879 A.U. after 12 cycles NFock= 12 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 0.000021190 0.000029927 0.000011574 2 9 0.000001861 -0.000002989 -0.000001769 3 9 -0.000000935 0.000012261 0.000003250 4 8 0.000150990 0.000014128 0.000096953 5 7 0.000609789 0.000419975 0.000413333 6 7 -0.000002687 -0.000008276 -0.000010194 7 7 0.000057062 0.000039089 0.000039265 8 7 -0.000030654 -0.000021685 -0.000017735 9 7 -0.016962207 -0.005314030 0.007506160 10 6 -0.000185511 -0.000056905 0.000069903 11 6 -0.000024147 0.000037591 -0.000025945 12 6 -0.000279743 -0.000198410 -0.000157200 13 6 0.000004867 -0.000006141 -0.000007335 14 6 0.000015752 0.000008687 -0.000008330 15 6 0.000025623 -0.000023032 -0.000025778 16 6 0.000001943 -0.000014498 -0.000001423 17 6 -0.000006236 0.000035998 0.000010824 18 6 0.000012789 0.000028854 -0.000026717 19 6 -0.000004845 0.000023041 0.000005637 20 6 0.000008299 -0.000032498 -0.000008884 21 6 -0.000426206 -0.000294172 -0.000279251 22 6 -0.000018971 0.000035827 0.000030049 23 6 -0.000001899 0.000001920 0.000000054 24 6 -0.000055147 -0.000080577 0.000015031 25 6 -0.000037813 -0.000025074 -0.000019940 26 6 0.000106544 0.000037969 0.000000385 27 6 0.000064400 0.000074060 -0.000064713 28 6 -0.000026600 -0.000089549 0.000251485 29 6 -0.000230750 -0.000009576 -0.000146257 30 6 0.000508909 0.000163913 -0.000219464 31 6 0.016543107 0.005186199 -0.007321523 32 1 0.000030519 -0.000047255 -0.000004326 33 1 0.000024990 -0.000009517 -0.000163080 34 1 0.000118719 0.000072225 0.000086509 35 1 0.000022854 -0.000012063 0.000009951 36 1 0.000004345 0.000028985 -0.000022438 37 1 -0.000031251 -0.000010993 0.000005400 38 1 -0.000107386 -0.000023731 -0.000073984 39 1 -0.000004578 0.000011109 0.000000715 40 1 0.000003593 -0.000014978 -0.000003774 41 1 -0.000001015 0.000005698 0.000001416 42 1 0.000081395 0.000052116 0.000058285 43 1 0.000008484 -0.000039490 -0.000007275 44 1 0.000005566 0.000004267 0.000007577 45 1 0.000007997 0.000019969 -0.000001859 46 1 0.000011263 -0.000015024 -0.000011186 47 1 -0.000011093 0.000005984 -0.000004069 48 1 -0.000003175 0.000000672 0.000010695 ------------------------------------------------------------------- Cartesian Forces: Max 0.016962207 RMS 0.002249062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019295482 RMS 0.001197665 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 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)= 0.00315488 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33056 0.00002 0.00000 0.00004 0.00004 3.33060 R2 3.25323 -0.00003 0.00000 -0.00007 -0.00007 3.25316 R3 2.57923 -0.00000 0.00000 -0.00000 -0.00000 2.57923 R4 2.56429 -0.00000 0.00000 -0.00001 -0.00001 2.56429 R5 2.68119 -0.00000 0.00000 -0.00000 -0.00000 2.68119 R6 1.84202 0.00000 0.00000 0.00000 0.00000 1.84202 R7 2.57207 0.00000 0.00000 0.00000 0.00000 2.57207 R8 2.75958 -0.00000 0.00000 -0.00001 -0.00001 2.75956 R9 2.54217 0.00000 0.00000 0.00000 0.00000 2.54217 R10 2.45177 -0.00002 0.00000 -0.00005 -0.00005 2.45172 R11 2.61386 -0.00001 0.00000 -0.00002 -0.00002 2.61383 R12 2.50155 0.00000 0.00000 0.00000 0.00000 2.50155 R13 2.50626 -0.00000 0.00000 -0.00000 -0.00000 2.50625 R14 2.56643 -0.00000 0.00000 -0.00000 -0.00000 2.56643 R15 2.20287 -0.01930 0.00000 -0.05000 -0.05000 2.15287 R16 2.97150 -0.00000 0.00000 -0.00001 -0.00001 2.97149 R17 2.93573 0.00000 0.00000 0.00001 0.00001 2.93574 R18 2.91815 -0.00000 0.00000 -0.00001 -0.00001 2.91814 R19 2.90863 -0.00000 0.00000 -0.00000 -0.00000 2.90863 R20 2.85804 -0.00000 0.00000 -0.00001 -0.00001 2.85803 R21 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R22 2.06043 -0.00000 0.00000 -0.00000 -0.00000 2.06042 R23 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R24 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R25 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R26 2.05831 -0.00000 0.00000 -0.00000 -0.00000 2.05831 R27 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R30 2.63247 -0.00000 0.00000 -0.00000 -0.00000 2.63247 R31 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R32 2.59431 0.00001 0.00000 0.00003 0.00003 2.59433 R33 2.78565 -0.00006 0.00000 -0.00015 -0.00015 2.78550 R34 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R35 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R36 2.61486 0.00000 0.00000 0.00000 0.00000 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03889 -0.00000 0.00000 -0.00000 -0.00000 2.03889 R39 2.03728 0.00000 0.00000 0.00001 0.00001 2.03729 R40 2.65638 0.00007 0.00000 0.00019 0.00019 2.65657 R41 2.65449 0.00007 0.00000 0.00018 0.00018 2.65467 R42 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R43 2.61837 -0.00010 0.00000 -0.00027 -0.00027 2.61810 R44 2.04577 -0.00001 0.00000 -0.00002 -0.00002 2.04575 R45 2.62151 -0.00010 0.00000 -0.00027 -0.00027 2.62124 R46 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04357 R47 2.65401 0.00018 0.00000 0.00047 0.00047 2.65448 R48 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R49 2.65070 0.00019 0.00000 0.00048 0.00048 2.65118 R50 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 R51 2.69881 -0.00048 0.00000 -0.00123 -0.00123 2.69758 A1 1.55905 0.00000 0.00000 0.00001 0.00001 1.55906 A2 1.88748 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-0.00193 0.00001 0.00000 0.00002 0.00002 -0.00192 D121 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D122 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D123 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D124 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.019295 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.044609 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.007545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749458 -1.720487 2.547502 2 9 0 -3.585959 -1.148001 1.744682 3 9 0 -7.060864 -1.208374 -1.407468 4 8 0 -0.922277 0.299972 -1.307610 5 7 0 -2.145460 2.078328 0.709919 6 7 0 1.558482 -1.009999 0.215731 7 7 0 -1.845585 2.796199 -0.406899 8 7 0 -3.406997 3.869178 0.814262 9 7 0 8.695657 0.912030 -1.609261 10 6 0 -1.591294 -0.203487 -0.162183 11 6 0 -0.890694 -1.555420 0.230273 12 6 0 -1.457232 0.822662 0.996478 13 6 0 -3.077091 -0.473271 -0.485002 14 6 0 -0.814538 -2.524877 -0.962801 15 6 0 0.480851 -1.372320 0.840764 16 6 0 -3.996039 -0.929037 0.461422 17 6 0 -3.576848 -0.278977 -1.777313 18 6 0 2.665559 -0.969238 1.043924 19 6 0 -5.329932 -1.183241 0.188196 20 6 0 -4.909016 -0.519181 -2.106244 21 6 0 -3.075098 2.738859 1.423496 22 6 0 2.412494 -1.324044 2.345778 23 6 0 -5.758850 -0.967628 -1.110565 24 6 0 3.969787 -0.567815 0.486617 25 6 0 -2.631574 3.856045 -0.300626 26 6 0 5.133975 -0.554414 1.274490 27 6 0 4.069709 -0.186894 -0.861848 28 6 0 6.354143 -0.174067 0.739729 29 6 0 5.285910 0.195357 -1.408460 30 6 0 6.439555 0.204921 -0.610168 31 6 0 7.694215 0.598090 -1.166037 32 1 0 -1.517690 -2.010591 0.998705 33 1 0 -0.400498 1.042320 1.151013 34 1 0 -1.875030 0.431367 1.921218 35 1 0 -0.187255 -2.116470 -1.754064 36 1 0 -1.809568 -2.718883 -1.366987 37 1 0 -0.388115 -3.475755 -0.636793 38 1 0 -1.101717 1.256152 -1.368155 39 1 0 -2.895486 0.062498 -2.544236 40 1 0 -6.000867 -1.534050 0.960814 41 1 0 -5.278087 -0.364493 -3.111788 42 1 0 -3.472725 2.369255 2.355905 43 1 0 3.090967 -1.375421 3.182022 44 1 0 -2.640637 4.636010 -1.046563 45 1 0 5.094380 -0.845521 2.316429 46 1 0 3.180810 -0.193518 -1.477687 47 1 0 7.241751 -0.169818 1.359712 48 1 0 5.346918 0.486867 -2.449546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446133 0.000000 3 F 8.769559 4.691977 0.000000 4 O 4.662493 4.302129 6.321972 0.000000 5 N 5.117446 3.681708 6.280680 2.954514 0.000000 6 N 2.568359 5.368613 8.773097 3.192296 4.847800 7 N 5.988587 4.818186 6.651081 2.809792 1.361082 8 N 7.178063 5.105859 6.638400 4.838947 2.193059 9 N 9.346171 12.896928 15.899836 9.642109 11.147585 10 C 3.888804 2.916664 5.698836 1.418823 2.504864 11 C 2.843747 3.118313 6.393248 2.410095 3.874096 12 C 3.707122 2.995797 6.426877 2.422438 1.460299 13 C 5.039256 2.384470 4.154728 2.432655 2.967563 14 C 3.926239 4.111815 6.399023 2.847854 5.075317 15 C 1.762477 4.172090 7.871397 3.062816 4.338387 16 C 5.243840 1.364868 3.600546 3.753392 3.539865 17 C 6.284815 3.627634 3.624766 2.757273 3.713770 18 C 2.548836 6.293211 10.033435 4.473609 5.704833 19 C 6.543236 2.337805 2.354336 4.885160 4.588126 20 C 7.424204 4.120136 2.365106 4.147640 4.723883 21 C 5.981336 3.933424 6.283417 4.247558 1.345259 22 C 1.721497 6.031066 10.190424 5.206282 5.918371 23 C 7.503754 3.592551 1.356963 5.003807 5.064445 24 C 3.993297 7.681708 11.210402 5.282479 6.666946 25 C 7.116243 5.489500 6.818507 4.072023 2.101853 26 C 4.712141 8.752752 12.503385 6.638930 7.761458 27 C 4.999965 8.144138 11.190656 5.035441 6.799265 28 C 6.088674 10.038133 13.625074 7.573810 8.793032 29 C 6.316604 9.510887 12.426314 6.209887 7.953513 30 C 6.786404 10.386850 13.597588 7.395406 8.885649 31 C 8.209496 11.779790 14.867211 8.622810 10.125686 32 H 2.760958 2.361839 6.095900 3.318480 4.146897 33 H 3.302375 3.911153 7.481438 2.620717 2.076721 34 H 3.451180 2.335133 6.376658 3.369026 2.062246 35 H 4.420148 4.972962 6.941993 2.564912 5.244246 36 H 4.782115 3.912252 5.464374 3.147109 5.238282 37 H 3.809826 4.616932 7.089466 3.871878 5.979108 38 H 5.255435 4.652007 6.448788 0.974754 2.466529 39 H 6.510794 4.509643 4.500859 2.340767 3.900722 40 H 6.936802 2.568124 2.615037 5.856745 5.289272 41 H 8.378399 5.202161 2.606748 4.761266 5.512366 42 H 5.881285 3.571765 6.311667 4.920169 2.134371 43 H 2.450378 6.833668 11.142306 6.250589 6.742392 44 H 8.050782 6.491492 7.336585 4.671417 3.142000 45 H 4.438165 8.704406 12.718059 7.116598 7.971515 46 H 4.944214 7.555386 10.292072 4.136155 6.189996 47 H 6.779770 10.878619 14.604816 8.601550 9.674508 48 H 7.139996 10.003032 12.566337 6.375088 8.285571 6 7 8 9 10 6 N 0.000000 7 N 5.144170 0.000000 8 N 6.987173 2.254002 0.000000 9 N 7.613414 10.775600 12.692220 0.000000 10 C 3.273280 3.020375 4.564737 10.447955 0.000000 11 C 2.509214 4.500488 6.008251 10.068283 1.572445 12 C 3.614241 2.452577 3.621609 10.482320 1.553528 13 C 4.718859 3.494587 4.544643 11.907166 1.544211 14 C 3.052051 5.448480 7.124797 10.132820 2.575498 15 C 1.297393 4.934118 6.526053 8.871523 2.581832 16 C 5.560541 4.388145 4.847096 12.990627 2.588070 17 C 5.556818 3.785765 4.894109 12.331307 2.560619 18 C 1.383180 6.052588 7.767815 6.851324 4.490197 19 C 6.890647 5.322665 5.442112 14.294690 3.880735 20 C 6.889194 4.823290 5.481160 13.688772 3.858279 21 C 6.081340 2.205751 1.326252 12.291688 3.656974 22 C 2.316260 6.533366 7.948684 7.753741 4.855496 23 C 7.436679 5.474960 5.712343 14.584739 4.341874 24 C 2.466434 6.777426 8.614592 5.377406 5.610641 25 C 6.442172 1.323762 1.358098 11.776499 4.192988 26 C 3.756684 7.922621 9.629547 4.811658 6.885957 27 C 2.853935 6.640522 8.669614 4.813071 5.704100 28 C 4.896093 8.796179 10.565663 3.489992 7.996516 29 C 4.240826 7.656744 9.695571 3.490031 7.000587 30 C 5.097354 8.683294 10.602376 2.566746 8.053696 31 C 6.491722 9.819153 11.741317 1.139251 9.373949 32 H 3.328222 5.018812 6.178607 10.938723 2.149117 33 H 2.987367 2.755260 4.140479 9.506635 2.166682 34 H 4.095757 3.318648 3.923113 11.155033 2.196385 35 H 2.855165 5.357167 7.265744 9.386102 2.857432 36 H 4.095002 5.598142 7.121248 11.117643 2.797573 37 H 3.255148 6.443173 8.072623 10.134756 3.518612 38 H 3.836769 1.961912 4.111589 9.806380 1.955659 39 H 5.348410 3.625413 5.102153 11.659780 2.728707 40 H 7.614035 6.155328 5.995374 15.118744 4.740871 41 H 7.630710 5.393373 6.069499 14.112145 4.724250 42 H 6.427498 3.234648 2.151918 12.880822 4.061964 43 H 3.358709 7.392720 8.679611 7.720192 5.872027 44 H 7.148664 2.103849 2.153604 11.945552 5.030306 45 H 4.116134 8.297093 9.836580 5.609743 7.159187 46 H 2.483194 5.945556 8.072033 5.626108 4.950113 47 H 5.857828 9.721000 11.402054 3.478368 8.963257 48 H 4.867912 7.825441 9.935970 3.478634 7.338079 11 12 13 14 15 11 C 0.000000 12 C 2.561895 0.000000 13 C 2.542242 2.549150 0.000000 14 C 1.539179 3.931646 3.091363 0.000000 15 C 1.512402 2.932296 3.901909 2.501852 0.000000 16 C 3.176311 3.130539 1.395674 3.833675 4.514747 17 C 3.588193 3.660642 1.399134 3.652103 4.951227 18 C 3.694939 4.495616 5.963357 4.307904 2.230852 19 C 4.455011 4.435625 2.456125 4.849079 5.850367 20 C 4.762353 4.831380 2.446729 4.700534 6.201884 21 C 4.963490 2.543943 3.736328 6.205760 5.466822 22 C 3.929371 4.626417 6.234795 4.775190 2.449213 23 C 5.083531 5.113578 2.797776 5.185854 6.550216 24 C 4.966422 5.625470 7.114173 5.368488 3.597961 25 C 5.709332 3.501853 4.356082 6.667553 6.190781 26 C 6.195889 6.739260 8.397856 6.653796 4.744328 27 C 5.260342 5.917741 7.162456 5.415923 4.145362 28 C 7.392926 7.878894 9.515128 7.734009 5.995129 29 C 6.625791 7.186599 8.440357 6.694307 5.532198 30 C 7.585361 8.082213 9.541601 7.758738 6.332381 31 C 8.960355 9.406163 10.845859 9.066041 7.742247 32 H 1.091234 2.833899 2.645084 2.146256 2.103925 33 H 2.799340 1.090330 3.483921 4.167077 2.589115 34 H 2.788465 1.087571 2.837818 4.263987 3.157665 35 H 2.178807 4.220998 3.558339 1.089210 2.780874 36 H 2.179269 4.272311 2.725305 1.091370 3.454477 37 H 2.166120 4.720908 4.033428 1.091919 2.713432 38 H 3.241055 2.430184 2.770012 3.813524 3.780570 39 H 3.786126 3.896547 2.135527 3.677743 4.991651 40 H 5.162171 5.118592 3.429884 5.619612 6.484847 41 H 5.642419 5.734642 3.428735 5.404505 7.057177 42 H 5.156381 2.881354 4.038221 6.483231 5.650292 43 H 4.959723 5.504025 7.232280 5.809800 3.506309 44 H 6.559452 4.485096 5.158545 7.390531 7.028920 45 H 6.377862 6.888304 8.646359 6.963397 4.872346 46 H 4.620503 5.354021 6.342318 4.654368 3.748942 47 H 8.326595 8.762948 10.486827 8.708855 6.886587 48 H 7.089441 7.634416 8.703173 7.017447 6.161276 16 17 18 19 20 16 C 0.000000 17 C 2.368593 0.000000 18 C 6.687138 6.885019 0.000000 19 C 1.385115 2.784640 8.044001 0.000000 20 C 2.755797 1.393041 8.215856 2.425407 0.000000 21 C 3.902202 4.427671 6.844648 4.689682 5.141707 22 C 6.691496 7.346038 1.372863 8.038667 8.606556 23 C 2.362231 2.383259 8.695545 1.384644 1.383727 24 C 7.974051 7.884193 1.474022 9.324837 9.249779 25 C 5.033835 4.491387 7.290459 5.737115 5.252581 26 C 9.173798 9.234056 2.513626 10.538919 10.596804 27 C 8.207199 7.701714 2.493124 9.510445 9.070636 28 C 10.381411 10.245540 3.785562 11.740538 11.622281 29 C 9.534951 8.883104 3.773156 10.823398 10.243729 30 C 10.551577 10.095778 4.284590 11.877930 11.469639 31 C 11.901377 11.321651 5.712077 13.214973 12.687542 32 H 2.756927 3.865863 4.311152 3.984298 4.833850 33 H 4.158088 4.517756 3.668588 5.493584 5.777088 34 H 2.912109 4.132784 4.832007 4.188875 5.131185 35 H 4.563465 3.855680 4.157335 5.575879 4.997038 36 H 3.365603 3.040524 5.375920 4.143640 3.871920 37 H 4.550709 4.657058 4.293293 5.509789 5.598138 38 H 4.061958 2.941141 4.996285 5.123541 4.265221 39 H 3.350872 1.081218 6.698104 3.865822 2.141142 40 H 2.152852 3.866318 8.685209 1.081739 3.410124 41 H 3.837993 2.163874 8.985387 3.400431 1.082248 42 H 3.839486 4.909935 7.109526 4.557237 5.506067 43 H 7.604379 8.381942 2.217525 8.939322 9.628013 44 H 5.922912 5.056440 7.996540 6.528447 5.731009 45 H 9.278132 9.605722 2.744767 10.644704 10.942324 46 H 7.470494 6.764837 2.688075 8.728542 8.120740 47 H 11.299170 11.264765 4.656213 12.666755 12.640254 48 H 9.887839 8.981761 4.638347 11.123942 10.310876 21 22 23 24 25 21 C 0.000000 22 C 6.889953 0.000000 23 C 5.230873 8.879426 0.000000 24 C 7.838510 2.540379 9.866976 0.000000 25 C 2.101765 7.699312 5.805487 7.985503 0.000000 26 C 8.846283 3.024309 11.158533 1.405794 9.068455 27 C 8.051776 3.785279 9.862656 1.404793 7.846498 28 C 9.892586 4.408904 12.279167 2.429868 9.902891 29 C 9.186721 4.965823 11.109816 2.430211 8.792866 30 C 10.054116 5.224229 12.264843 2.810661 9.783247 31 C 11.281254 6.627520 13.543985 4.238156 10.862097 32 H 5.016298 4.210974 4.850179 5.697037 6.111172 33 H 3.178991 3.865238 6.153581 4.704608 3.873243 34 H 2.648096 4.652374 5.121811 6.100683 4.151791 35 H 6.481571 4.918876 5.725086 4.969907 6.614992 36 H 6.259018 5.792755 4.327757 6.439245 6.711371 37 H 7.077153 4.622662 5.946424 5.358122 7.674725 38 H 3.726388 5.727163 5.167247 5.699753 3.199926 39 H 4.789370 7.349108 3.363842 7.530958 4.415250 40 H 5.199226 8.529178 2.161022 10.028579 6.480470 41 H 5.920537 9.478967 2.144715 9.925372 5.720105 42 H 1.078935 6.948119 5.327060 8.216544 3.158360 43 H 7.618404 1.078085 9.844382 2.947840 8.499680 44 H 3.144698 8.518471 6.413120 8.551499 1.079282 45 H 8.965795 2.724400 11.382083 2.165651 9.415098 46 H 7.493469 4.060453 8.980620 2.149667 7.181103 47 H 10.719228 5.062240 13.257239 3.409757 10.791054 48 H 9.539512 5.906384 11.280360 3.410263 8.923316 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385440 2.789955 0.000000 29 C 2.789885 1.387099 2.427408 0.000000 30 C 2.415173 2.415167 1.404688 1.402946 0.000000 31 C 3.720116 3.720991 2.454376 2.453752 1.427496 32 H 6.814774 6.164946 8.087375 7.546497 8.415147 33 H 5.761526 5.054238 6.875603 6.293129 7.112616 34 H 7.107473 6.592999 8.335572 7.900729 8.694338 35 H 6.318832 4.758262 7.265110 5.951430 7.114209 36 H 7.737901 6.421218 8.806845 7.670744 8.784614 37 H 6.533048 5.544318 7.632431 6.801992 7.756621 38 H 7.010390 5.392808 7.878994 6.475237 7.651824 39 H 8.912658 7.169837 9.818147 8.260925 9.534353 40 H 11.182253 10.322472 12.431601 11.661717 12.659230 41 H 11.299846 9.616396 12.254763 10.715073 11.995227 42 H 9.153828 8.589304 10.278513 9.778034 10.570488 43 H 2.913179 4.327056 4.249278 5.325189 5.300115 44 H 9.631841 8.265789 10.355373 9.092883 10.113104 45 H 1.082566 3.403702 2.126931 3.872326 3.387904 46 H 3.394050 1.081408 3.871351 2.141836 3.395698 47 H 2.144271 3.872657 1.082703 3.409024 2.159716 48 H 3.872732 2.146160 3.409224 1.082848 2.157930 31 32 33 34 35 31 C 0.000000 32 H 9.815830 0.000000 33 H 8.431514 3.254471 0.000000 34 H 10.056311 2.634745 1.772210 0.000000 35 H 8.356565 3.059249 4.296848 4.779934 0.000000 36 H 10.067998 2.486638 4.740511 4.554191 1.773311 37 H 9.066442 2.469311 4.858950 4.901014 1.770959 38 H 8.822830 4.055450 2.623669 3.478256 3.515644 39 H 10.692430 4.329948 4.565071 4.595397 3.564659 40 H 14.022296 4.508592 6.167495 4.669879 6.442660 41 H 13.152686 5.809163 6.628836 6.127425 5.552424 42 H 11.842367 4.984697 3.556839 2.548919 6.914325 43 H 6.632515 5.139069 4.707526 5.432793 5.971670 44 H 11.096317 7.044249 4.770972 5.203163 7.219116 45 H 4.579380 6.842021 5.925860 7.096430 6.788217 46 H 4.592886 5.613392 4.611194 6.124096 3.888186 47 H 2.678398 8.958045 7.740594 9.153819 8.287049 48 H 2.677605 8.077783 6.804803 8.441753 6.155333 36 37 38 39 40 36 H 0.000000 37 H 1.768210 0.000000 38 H 4.037568 4.840977 0.000000 39 H 3.209551 4.737561 2.454706 0.000000 40 H 4.938570 6.150248 6.100082 4.947498 0.000000 41 H 4.540717 6.302172 4.807163 2.486207 4.298414 42 H 6.520365 7.255012 4.552944 5.446624 4.855262 43 H 6.820089 5.576626 6.723681 8.408047 9.360576 44 H 7.408630 8.428671 3.727618 4.819230 7.306870 45 H 8.046212 6.759986 7.508982 9.396197 11.198941 46 H 5.594068 4.921119 4.522563 6.174499 9.594087 47 H 9.790760 8.551614 8.893149 10.865466 13.318677 48 H 7.916064 7.202712 6.583776 8.253864 12.020270 41 42 43 44 45 41 H 0.000000 42 H 6.374039 0.000000 43 H 10.520223 7.601784 0.000000 44 H 6.018831 4.172210 9.320382 0.000000 45 H 11.716868 9.150499 2.245820 10.059194 0.000000 46 H 8.616986 8.095292 4.808102 7.576242 4.299090 47 H 13.295809 11.056187 4.690767 11.249343 2.446033 48 H 10.679612 10.218701 6.346021 9.109599 4.955154 46 47 48 46 H 0.000000 47 H 4.954053 0.000000 48 H 2.469709 4.304890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2686723 0.0616469 0.0587370 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 3072.5869306419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000415 -0.000157 0.000226 Rot= 1.000000 0.000006 0.000010 0.000011 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1642 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3418 491. Error on total polarization charges = 0.02174 SCF Done: E(RB3LYP) = -1795.82409049 A.U. after 12 cycles NFock= 12 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 -0.000066831 0.000016713 -0.000009225 2 9 -0.000000305 -0.000002521 -0.000001024 3 9 -0.000005238 0.000010668 0.000002002 4 8 0.000142956 0.000020661 0.000087488 5 7 0.000598955 0.000417299 0.000408454 6 7 0.000013326 -0.000013068 0.000013967 7 7 0.000054681 0.000039698 0.000042148 8 7 -0.000031688 -0.000017076 -0.000019737 9 7 0.037815369 0.011856158 -0.016738650 10 6 -0.000180341 -0.000065546 0.000071286 11 6 -0.000019356 0.000034842 -0.000019830 12 6 -0.000274681 -0.000200582 -0.000154178 13 6 0.000005749 -0.000001010 -0.000008617 14 6 0.000008009 0.000014243 -0.000008218 15 6 -0.000033387 -0.000045506 0.000031866 16 6 0.000004413 -0.000014306 -0.000002310 17 6 -0.000006849 0.000035216 0.000012070 18 6 -0.000039056 -0.000005045 0.000072276 19 6 -0.000005775 0.000021483 0.000005051 20 6 0.000006158 -0.000030980 -0.000008271 21 6 -0.000417164 -0.000293776 -0.000278039 22 6 0.000013996 0.000057599 -0.000038342 23 6 0.000001418 0.000002700 0.000000340 24 6 0.000160309 -0.000008587 -0.000086214 25 6 -0.000038685 -0.000023107 -0.000019113 26 6 -0.000246891 -0.000035230 0.000009640 27 6 -0.000167598 -0.000038066 0.000175968 28 6 0.000069132 0.000151957 -0.000575923 29 6 0.000517510 0.000010800 0.000320692 30 6 -0.001137648 -0.000346719 0.000492114 31 6 -0.036881719 -0.011560706 0.016324959 32 1 0.000028819 -0.000046639 -0.000004960 33 1 0.000023694 -0.000011503 -0.000162383 34 1 0.000119655 0.000070573 0.000085091 35 1 0.000023297 -0.000012674 0.000009951 36 1 0.000002360 0.000026017 -0.000026343 37 1 -0.000030472 -0.000010659 0.000006370 38 1 -0.000102827 -0.000026443 -0.000071351 39 1 -0.000003742 0.000010197 0.000000837 40 1 0.000003178 -0.000014531 -0.000003684 41 1 -0.000001382 0.000005277 0.000001120 42 1 0.000080509 0.000051229 0.000057307 43 1 0.000007023 -0.000036524 -0.000014712 44 1 0.000005295 0.000004451 0.000007558 45 1 -0.000027021 0.000007611 0.000015907 46 1 -0.000013408 -0.000023371 0.000007162 47 1 0.000021254 0.000007546 0.000012295 48 1 0.000004995 0.000011237 -0.000022794 ------------------------------------------------------------------- Cartesian Forces: Max 0.037815369 RMS 0.005010468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043019917 RMS 0.002669423 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 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 -0.99997. Iteration 1 RMS(Cart)= 0.01479542 RMS(Int)= 0.00019025 Iteration 2 RMS(Cart)= 0.00032282 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33060 -0.00004 0.00019 0.00000 0.00019 3.33079 R2 3.25316 0.00006 -0.00037 0.00000 -0.00037 3.25279 R3 2.57923 -0.00000 0.00015 0.00000 0.00015 2.57938 R4 2.56429 0.00000 0.00014 0.00000 0.00014 2.56442 R5 2.68119 0.00000 0.00017 0.00000 0.00017 2.68135 R6 1.84202 -0.00000 -0.00029 0.00000 -0.00029 1.84173 R7 2.57207 0.00000 0.00017 0.00000 0.00017 2.57224 R8 2.75956 0.00000 -0.00052 0.00000 -0.00052 2.75904 R9 2.54217 -0.00000 -0.00026 0.00000 -0.00026 2.54191 R10 2.45172 0.00005 -0.00012 0.00000 -0.00012 2.45160 R11 2.61383 0.00002 0.00032 0.00000 0.00032 2.61416 R12 2.50155 0.00000 0.00003 0.00000 0.00003 2.50158 R13 2.50625 0.00000 0.00029 0.00000 0.00029 2.50654 R14 2.56643 -0.00000 0.00020 0.00000 0.00020 2.56663 R15 2.15287 0.04302 0.03360 0.00000 0.03360 2.18647 R16 2.97149 -0.00000 -0.00028 0.00000 -0.00028 2.97121 R17 2.93574 0.00000 0.00052 0.00000 0.00052 2.93626 R18 2.91814 -0.00000 -0.00076 0.00000 -0.00076 2.91737 R19 2.90863 -0.00000 -0.00011 0.00000 -0.00011 2.90851 R20 2.85803 0.00001 -0.00014 0.00000 -0.00014 2.85789 R21 2.06213 0.00000 -0.00001 0.00000 -0.00001 2.06212 R22 2.06042 -0.00000 -0.00020 0.00000 -0.00020 2.06022 R23 2.05521 -0.00000 0.00009 0.00000 0.00009 2.05530 R24 2.63744 0.00000 -0.00024 0.00000 -0.00024 2.63720 R25 2.64398 0.00000 0.00017 0.00000 0.00017 2.64415 R26 2.05831 -0.00000 -0.00002 0.00000 -0.00002 2.05829 R27 2.06239 0.00000 0.00011 0.00000 0.00011 2.06251 R28 2.06343 0.00000 0.00007 0.00000 0.00007 2.06350 R29 2.61749 0.00000 0.00023 0.00000 0.00023 2.61771 R30 2.63247 0.00000 -0.00006 0.00000 -0.00006 2.63241 R31 2.04321 0.00000 0.00003 0.00000 0.00003 2.04324 R32 2.59433 -0.00002 -0.00001 0.00000 -0.00001 2.59432 R33 2.78550 0.00013 -0.00011 0.00000 -0.00011 2.78538 R34 2.61660 0.00000 -0.00031 0.00000 -0.00031 2.61629 R35 2.04419 0.00000 -0.00003 0.00000 -0.00003 2.04417 R36 2.61487 -0.00000 0.00017 0.00000 0.00017 2.61503 R37 2.04515 0.00000 -0.00005 0.00000 -0.00005 2.04510 R38 2.03889 -0.00000 0.00000 0.00000 0.00000 2.03889 R39 2.03729 -0.00000 -0.00001 0.00000 -0.00001 2.03728 R40 2.65657 -0.00016 -0.00003 0.00000 -0.00003 2.65654 R41 2.65467 -0.00015 -0.00026 0.00000 -0.00026 2.65441 R42 2.03955 0.00000 0.00004 0.00000 0.00004 2.03959 R43 2.61810 0.00023 0.00024 0.00000 0.00024 2.61834 R44 2.04575 0.00001 0.00009 0.00000 0.00009 2.04584 R45 2.62124 0.00023 0.00029 0.00000 0.00029 2.62153 R46 2.04357 0.00001 0.00004 0.00000 0.00004 2.04361 R47 2.65448 -0.00040 -0.00047 0.00000 -0.00047 2.65400 R48 2.04601 0.00002 0.00001 0.00000 0.00001 2.04602 R49 2.65118 -0.00042 -0.00037 0.00000 -0.00037 2.65082 R50 2.04629 0.00002 -0.00001 0.00000 -0.00001 2.04627 R51 2.69758 0.00106 0.00096 0.00000 0.00096 2.69853 A1 1.55906 -0.00001 -0.00003 0.00000 -0.00003 1.55902 A2 1.88749 0.00000 0.00153 0.00000 0.00153 1.88902 A3 2.10679 0.00001 -0.00100 0.00000 -0.00100 2.10580 A4 1.90554 -0.00000 0.00023 0.00000 0.00023 1.90577 A5 2.27025 0.00000 0.00136 0.00000 0.00136 2.27161 A6 1.96555 0.00003 0.00016 0.00000 0.00016 1.96571 A7 1.79834 0.00000 -0.00006 0.00000 -0.00006 1.79828 A8 1.79874 -0.00000 0.00006 0.00000 0.00006 1.79880 A9 1.87180 -0.00000 -0.00050 0.00000 -0.00050 1.87130 A10 1.90396 -0.00001 -0.00139 0.00000 -0.00139 1.90257 A11 1.92508 0.00000 -0.00011 0.00000 -0.00011 1.92496 A12 1.92123 0.00000 0.00089 0.00000 0.00089 1.92212 A13 1.90780 0.00001 0.00083 0.00000 0.00083 1.90863 A14 1.93301 0.00000 0.00026 0.00000 0.00026 1.93327 A15 1.94992 -0.00000 -0.00031 0.00000 -0.00031 1.94961 A16 1.98309 0.00000 -0.00022 0.00000 -0.00022 1.98287 A17 1.85290 0.00000 0.00077 0.00000 0.00077 1.85367 A18 1.92226 0.00001 0.00055 0.00000 0.00055 1.92281 A19 1.88762 -0.00000 -0.00047 0.00000 -0.00047 1.88715 A20 1.86221 -0.00000 -0.00035 0.00000 -0.00035 1.86187 A21 1.96161 0.00000 -0.00049 0.00000 -0.00049 1.96113 A22 1.88741 0.00000 -0.00132 0.00000 -0.00132 1.88610 A23 1.87043 -0.00000 0.00127 0.00000 0.00127 1.87170 A24 1.89907 -0.00001 -0.00120 0.00000 -0.00120 1.89788 A25 1.94267 0.00001 0.00177 0.00000 0.00177 1.94444 A26 1.90106 0.00000 -0.00009 0.00000 -0.00009 1.90097 A27 2.15174 -0.00000 -0.00017 0.00000 -0.00017 2.15157 A28 2.10890 0.00000 0.00024 0.00000 0.00024 2.10914 A29 2.02250 -0.00000 -0.00006 0.00000 -0.00006 2.02244 A30 1.93417 0.00000 0.00022 0.00000 0.00022 1.93439 A31 1.93256 0.00000 -0.00006 0.00000 -0.00006 1.93250 A32 1.91388 -0.00000 0.00020 0.00000 0.00020 1.91408 A33 1.89936 -0.00000 -0.00029 0.00000 -0.00029 1.89906 A34 1.89496 0.00000 -0.00008 0.00000 -0.00008 1.89488 A35 1.88791 -0.00000 0.00001 0.00000 0.00001 1.88791 A36 1.97698 -0.00001 -0.00009 0.00000 -0.00009 1.97689 A37 2.10039 0.00000 -0.00035 0.00000 -0.00035 2.10005 A38 2.20508 0.00001 0.00052 0.00000 0.00052 2.20559 A39 2.08533 0.00000 -0.00017 0.00000 -0.00017 2.08516 A40 2.03238 -0.00000 -0.00002 0.00000 -0.00002 2.03236 A41 2.16548 0.00000 0.00019 0.00000 0.00019 2.16567 A42 2.13617 0.00000 -0.00009 0.00000 -0.00009 2.13608 A43 2.06454 0.00000 0.00035 0.00000 0.00035 2.06489 A44 2.08244 -0.00000 -0.00026 0.00000 -0.00026 2.08218 A45 1.99614 -0.00004 -0.00036 0.00000 -0.00036 1.99578 A46 2.08269 0.00003 -0.00013 0.00000 -0.00013 2.08257 A47 2.20435 0.00002 0.00048 0.00000 0.00048 2.20484 A48 2.04290 0.00000 -0.00015 0.00000 -0.00015 2.04275 A49 2.11289 -0.00000 -0.00034 0.00000 -0.00034 2.11254 A50 2.12740 -0.00000 0.00049 0.00000 0.00049 2.12789 A51 2.06383 0.00000 0.00005 0.00000 0.00005 2.06388 A52 2.11866 0.00000 -0.00023 0.00000 -0.00023 2.11843 A53 2.10069 -0.00000 0.00017 0.00000 0.00017 2.10087 A54 1.92596 0.00000 -0.00014 0.00000 -0.00014 1.92581 A55 2.14704 -0.00000 0.00002 0.00000 0.00002 2.14706 A56 2.21019 -0.00000 0.00011 0.00000 0.00011 2.21030 A57 1.92699 0.00003 0.00033 0.00000 0.00033 1.92732 A58 2.10144 -0.00001 -0.00025 0.00000 -0.00025 2.10119 A59 2.25475 -0.00002 -0.00008 0.00000 -0.00008 2.25468 A60 2.06556 0.00000 0.00010 0.00000 0.00010 2.06566 A61 2.08214 0.00000 -0.00016 0.00000 -0.00016 2.08198 A62 2.13548 -0.00000 0.00006 0.00000 0.00006 2.13554 A63 2.12168 0.00005 0.00043 0.00000 0.00043 2.12211 A64 2.09406 0.00007 -0.00002 0.00000 -0.00002 2.09404 A65 2.06745 -0.00012 -0.00041 0.00000 -0.00041 2.06704 A66 1.99617 0.00000 -0.00008 0.00000 -0.00008 1.99609 A67 2.12715 -0.00000 0.00029 0.00000 0.00029 2.12744 A68 2.15987 -0.00000 -0.00022 0.00000 -0.00022 2.15965 A69 2.11255 -0.00001 0.00007 0.00000 0.00007 2.11262 A70 2.10199 -0.00002 0.00035 0.00000 0.00035 2.10234 A71 2.06864 0.00003 -0.00042 0.00000 -0.00042 2.06822 A72 2.11222 -0.00001 0.00022 0.00000 0.00022 2.11244 A73 2.07889 -0.00001 0.00004 0.00000 0.00004 2.07894 A74 2.09207 0.00003 -0.00026 0.00000 -0.00026 2.09181 A75 2.09272 0.00011 0.00029 0.00000 0.00029 2.09301 A76 2.09678 -0.00005 -0.00029 0.00000 -0.00029 2.09649 A77 2.09368 -0.00006 0.00000 0.00000 0.00000 2.09368 A78 2.09282 0.00011 0.00015 0.00000 0.00015 2.09297 A79 2.09723 -0.00005 -0.00008 0.00000 -0.00008 2.09716 A80 2.09313 -0.00006 -0.00007 0.00000 -0.00007 2.09306 A81 2.08860 -0.00008 -0.00031 0.00000 -0.00031 2.08830 A82 2.09667 0.00004 0.00026 0.00000 0.00026 2.09692 A83 2.09791 0.00004 0.00005 0.00000 0.00005 2.09796 A84 3.14125 0.00000 0.00076 0.00000 0.00076 3.14202 A85 3.14134 0.00000 -0.00153 0.00000 -0.00153 3.13981 D1 0.00937 0.00000 -0.00016 0.00000 -0.00016 0.00922 D2 3.11219 0.00002 0.00204 0.00000 0.00204 3.11422 D3 -0.00502 -0.00000 0.00013 0.00000 0.00013 -0.00489 D4 3.13691 0.00002 0.00112 0.00000 0.00112 3.13803 D5 -2.77911 -0.00007 0.00482 0.00000 0.00482 -2.77429 D6 -0.69873 -0.00008 0.00483 0.00000 0.00483 -0.69389 D7 1.42808 -0.00008 0.00419 0.00000 0.00419 1.43226 D8 -3.11542 -0.00012 -0.02495 0.00000 -0.02495 -3.14037 D9 -0.00757 0.00002 0.00459 0.00000 0.00459 -0.00299 D10 -0.98554 -0.00005 -0.02032 0.00000 -0.02032 -1.00586 D11 1.11109 -0.00006 -0.02299 0.00000 -0.02299 1.08811 D12 -3.12512 -0.00006 -0.02310 0.00000 -0.02310 3.13497 D13 2.19771 -0.00023 -0.05678 0.00000 -0.05678 2.14093 D14 -1.98884 -0.00024 -0.05945 0.00000 -0.05945 -2.04829 D15 0.05814 -0.00024 -0.05957 0.00000 -0.05957 -0.00143 D16 0.00486 -0.00003 -0.00559 0.00000 -0.00559 -0.00073 D17 -3.13822 0.00001 0.00084 0.00000 0.00084 -3.13738 D18 3.10853 0.00014 0.02760 0.00000 0.02760 3.13613 D19 -0.03455 0.00017 0.03403 0.00000 0.03403 -0.00052 D20 -0.01098 0.00000 0.00014 0.00000 0.00014 -0.01085 D21 -3.11103 -0.00001 -0.00219 0.00000 -0.00219 -3.11322 D22 0.00713 -0.00000 -0.00003 0.00000 -0.00003 0.00710 D23 -3.13578 -0.00001 -0.00004 0.00000 -0.00004 -3.13581 D24 0.00807 -0.00001 -0.00223 0.00000 -0.00223 0.00584 D25 -3.13564 -0.00001 -0.00323 0.00000 -0.00323 -3.13887 D26 0.00008 0.00002 0.00394 0.00000 0.00394 0.00401 D27 -3.13997 -0.00002 -0.00278 0.00000 -0.00278 3.14044 D28 -0.00531 -0.00000 -0.00099 0.00000 -0.00099 -0.00630 D29 3.13844 0.00000 0.00004 0.00000 0.00004 3.13848 D30 -0.92305 -0.00000 0.00312 0.00000 0.00312 -0.91994 D31 1.26491 0.00001 0.00344 0.00000 0.00344 1.26834 D32 -2.97707 0.00000 0.00338 0.00000 0.00338 -2.97369 D33 -2.99230 0.00001 0.00459 0.00000 0.00459 -2.98771 D34 -0.80434 0.00002 0.00491 0.00000 0.00491 -0.79943 D35 1.23687 0.00002 0.00485 0.00000 0.00485 1.24172 D36 1.16405 0.00000 0.00315 0.00000 0.00315 1.16720 D37 -2.93118 0.00001 0.00347 0.00000 0.00347 -2.92771 D38 -0.88997 0.00001 0.00341 0.00000 0.00341 -0.88656 D39 1.13872 0.00001 0.00185 0.00000 0.00185 1.14057 D40 -0.95115 0.00001 0.00460 0.00000 0.00460 -0.94655 D41 -3.04619 0.00001 0.00439 0.00000 0.00439 -3.04180 D42 -3.09508 0.00000 0.00094 0.00000 0.00094 -3.09414 D43 1.09824 0.00000 0.00368 0.00000 0.00368 1.10193 D44 -0.99680 0.00000 0.00347 0.00000 0.00347 -0.99333 D45 -0.98328 0.00001 0.00274 0.00000 0.00274 -0.98054 D46 -3.07315 0.00002 0.00549 0.00000 0.00549 -3.06766 D47 1.11500 0.00002 0.00528 0.00000 0.00528 1.12027 D48 -3.10138 -0.00001 -0.00240 0.00000 -0.00240 -3.10378 D49 0.05072 -0.00002 -0.00334 0.00000 -0.00334 0.04739 D50 1.12787 -0.00001 -0.00221 0.00000 -0.00221 1.12566 D51 -2.00321 -0.00002 -0.00315 0.00000 -0.00315 -2.00636 D52 -0.99185 -0.00002 -0.00404 0.00000 -0.00404 -0.99589 D53 2.16025 -0.00003 -0.00498 0.00000 -0.00498 2.15527 D54 1.11958 0.00002 0.00911 0.00000 0.00911 1.12870 D55 -0.98990 0.00002 0.00938 0.00000 0.00938 -0.98052 D56 -3.07188 0.00002 0.00928 0.00000 0.00928 -3.06260 D57 -1.10162 0.00002 0.00921 0.00000 0.00921 -1.09241 D58 3.07208 0.00002 0.00948 0.00000 0.00948 3.08155 D59 0.99010 0.00002 0.00938 0.00000 0.00938 0.99948 D60 -3.13055 0.00002 0.00959 0.00000 0.00959 -3.12096 D61 1.04315 0.00002 0.00986 0.00000 0.00986 1.05301 D62 -1.03883 0.00002 0.00976 0.00000 0.00976 -1.02907 D63 1.92872 -0.00003 -0.00466 0.00000 -0.00466 1.92406 D64 -1.25710 -0.00002 -0.00217 0.00000 -0.00217 -1.25928 D65 -2.15183 -0.00003 -0.00479 0.00000 -0.00479 -2.15662 D66 0.94554 -0.00001 -0.00231 0.00000 -0.00231 0.94323 D67 -0.10705 -0.00003 -0.00525 0.00000 -0.00525 -0.11230 D68 2.99031 -0.00002 -0.00277 0.00000 -0.00277 2.98754 D69 0.00605 -0.00001 0.00040 0.00000 0.00040 0.00645 D70 -3.13515 -0.00001 -0.00068 0.00000 -0.00068 -3.13583 D71 3.13761 0.00000 0.00130 0.00000 0.00130 3.13891 D72 -0.00359 -0.00000 0.00022 0.00000 0.00022 -0.00337 D73 3.13529 0.00001 0.00044 0.00000 0.00044 3.13573 D74 0.00255 0.00000 0.00071 0.00000 0.00071 0.00326 D75 0.00346 -0.00000 -0.00043 0.00000 -0.00043 0.00303 D76 -3.12927 -0.00001 -0.00016 0.00000 -0.00016 -3.12943 D77 -3.13957 -0.00000 -0.00103 0.00000 -0.00103 -3.14060 D78 0.00257 -0.00001 -0.00115 0.00000 -0.00115 0.00141 D79 0.00164 0.00000 0.00002 0.00000 0.00002 0.00166 D80 -3.13941 -0.00000 -0.00010 0.00000 -0.00010 -3.13951 D81 -0.00148 0.00001 0.00040 0.00000 0.00040 -0.00107 D82 -3.14031 -0.00000 -0.00004 0.00000 -0.00004 -3.14035 D83 3.13117 0.00001 0.00013 0.00000 0.00013 3.13130 D84 -0.00767 0.00000 -0.00031 0.00000 -0.00031 -0.00798 D85 0.00014 0.00000 -0.00008 0.00000 -0.00008 0.00005 D86 3.14136 -0.00002 -0.00119 0.00000 -0.00119 3.14017 D87 -3.14003 0.00001 -0.00008 0.00000 -0.00008 -3.14011 D88 0.00119 -0.00002 -0.00119 0.00000 -0.00119 0.00000 D89 -3.10284 -0.00003 -0.00134 0.00000 -0.00134 -3.10418 D90 0.03857 -0.00001 -0.00037 0.00000 -0.00037 0.03820 D91 0.03727 -0.00003 -0.00134 0.00000 -0.00134 0.03592 D92 -3.10451 -0.00002 -0.00038 0.00000 -0.00038 -3.10489 D93 3.14156 0.00001 0.00031 0.00000 0.00031 -3.14131 D94 0.00061 0.00000 -0.00006 0.00000 -0.00006 0.00055 D95 -0.00057 0.00001 0.00043 0.00000 0.00043 -0.00014 D96 -3.14152 0.00001 0.00006 0.00000 0.00006 -3.14146 D97 3.14156 -0.00001 -0.00052 0.00000 -0.00052 3.14104 D98 -0.00068 -0.00001 -0.00014 0.00000 -0.00014 -0.00082 D99 -0.00276 0.00000 -0.00008 0.00000 -0.00008 -0.00284 D100 3.13819 0.00000 0.00030 0.00000 0.00030 3.13848 D101 -3.14063 0.00000 0.00069 0.00000 0.00069 -3.13994 D102 0.00392 -0.00000 0.00075 0.00000 0.00075 0.00468 D103 0.00115 -0.00001 -0.00026 0.00000 -0.00026 0.00088 D104 -3.13749 -0.00001 -0.00020 0.00000 -0.00020 -3.13769 D105 3.14103 -0.00000 -0.00068 0.00000 -0.00068 3.14035 D106 -0.00004 -0.00002 -0.00098 0.00000 -0.00098 -0.00102 D107 -0.00074 0.00001 0.00025 0.00000 0.00025 -0.00049 D108 3.14137 -0.00000 -0.00005 0.00000 -0.00005 3.14133 D109 -0.00078 0.00000 0.00016 0.00000 0.00016 -0.00062 D110 -3.14081 -0.00000 -0.00014 0.00000 -0.00014 -3.14094 D111 3.13791 0.00001 0.00010 0.00000 0.00010 3.13801 D112 -0.00212 0.00000 -0.00020 0.00000 -0.00020 -0.00231 D113 -0.00003 -0.00000 -0.00014 0.00000 -0.00014 -0.00017 D114 -3.14104 -0.00001 0.00001 0.00000 0.00001 -3.14103 D115 3.14104 0.00001 0.00016 0.00000 0.00016 3.14120 D116 0.00003 0.00001 0.00030 0.00000 0.00030 0.00034 D117 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00006 D118 3.14124 0.00000 -0.00009 0.00000 -0.00009 3.14114 D119 3.14002 0.00001 0.00025 0.00000 0.00025 3.14027 D120 -0.00192 0.00001 0.00020 0.00000 0.00020 -0.00171 D121 0.00041 -0.00000 0.00004 0.00000 0.00004 0.00045 D122 -3.14084 -0.00000 0.00008 0.00000 0.00008 -3.14075 D123 3.14142 -0.00000 -0.00011 0.00000 -0.00011 3.14131 D124 0.00017 0.00000 -0.00006 0.00000 -0.00006 0.00011 Item Value Threshold Converged? Maximum Force 0.043020 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.088252 0.001800 NO RMS Displacement 0.014809 0.001200 NO Predicted change in Energy=-1.373220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749102 -1.719900 2.546216 2 9 0 -3.577821 -1.149494 1.749096 3 9 0 -7.064480 -1.192537 -1.390543 4 8 0 -0.922160 0.300643 -1.308395 5 7 0 -2.137902 2.079591 0.711943 6 7 0 1.561147 -1.012751 0.214518 7 7 0 -1.825158 2.807463 -0.394937 8 7 0 -3.445523 3.838530 0.784917 9 7 0 8.714834 0.916593 -1.613339 10 6 0 -1.588869 -0.202551 -0.161397 11 6 0 -0.888821 -1.555574 0.227670 12 6 0 -1.448966 0.824166 0.996440 13 6 0 -3.075735 -0.468909 -0.480177 14 6 0 -0.813652 -2.521922 -0.967907 15 6 0 0.482698 -1.374156 0.838538 16 6 0 -3.992063 -0.926289 0.467821 17 6 0 -3.579962 -0.268648 -1.769934 18 6 0 2.667372 -0.970934 1.044083 19 6 0 -5.327592 -1.176956 0.198742 20 6 0 -4.913739 -0.505311 -2.094749 21 6 0 -3.105588 2.712951 1.398809 22 6 0 2.412252 -1.324027 2.345994 23 6 0 -5.760784 -0.955804 -1.097493 24 6 0 3.972163 -0.570351 0.487648 25 6 0 -2.638489 3.848247 -0.307473 26 6 0 5.135514 -0.554191 1.276677 27 6 0 4.073602 -0.191774 -0.861220 28 6 0 6.356019 -0.173760 0.742412 29 6 0 5.290246 0.190526 -1.407195 30 6 0 6.442891 0.202705 -0.607836 31 6 0 7.698228 0.596155 -1.163279 32 1 0 -1.515412 -2.013037 0.995063 33 1 0 -0.391401 1.044609 1.143227 34 1 0 -1.860008 0.434086 1.924771 35 1 0 -0.179119 -2.116093 -1.754691 36 1 0 -1.808003 -2.706894 -1.378119 37 1 0 -0.396364 -3.477164 -0.642716 38 1 0 -1.095836 1.257877 -1.366627 39 1 0 -2.901069 0.074448 -2.538347 40 1 0 -5.995951 -1.529348 0.972853 41 1 0 -5.286123 -0.345950 -3.098312 42 1 0 -3.519426 2.331138 2.319167 43 1 0 3.089687 -1.375353 3.183078 44 1 0 -2.644127 4.631534 -1.049988 45 1 0 5.095514 -0.843174 2.319239 46 1 0 3.185595 -0.200418 -1.478362 47 1 0 7.242754 -0.167370 1.363631 48 1 0 5.352122 0.480194 -2.448738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436555 0.000000 3 F 8.765172 4.692119 0.000000 4 O 4.661946 4.301591 6.321742 0.000000 5 N 5.112287 3.684568 6.276817 2.953718 0.000000 6 N 2.568325 5.364943 8.775533 3.195479 4.846955 7 N 5.981154 4.829722 6.666463 2.816728 1.361172 8 N 7.182840 5.082079 6.568189 4.823480 2.192958 9 N 9.365142 12.910618 15.921207 9.661472 11.159811 10 C 3.885823 2.915924 5.698525 1.418912 2.504463 11 C 2.843492 3.116144 6.394464 2.409595 3.874164 12 C 3.702104 2.998974 6.426412 2.421542 1.460022 13 C 5.035217 2.384312 4.154815 2.432292 2.965727 14 C 3.928677 4.111726 6.404587 2.845098 5.074392 15 C 1.762576 4.167421 7.871574 3.063968 4.337273 16 C 5.237193 1.364948 3.600576 3.752947 3.540172 17 C 6.282999 3.627598 3.624827 2.756995 3.708568 18 C 2.548944 6.287397 10.034215 4.476138 5.701463 19 C 6.536943 2.337959 2.354326 4.884936 4.587221 20 C 7.421694 4.120048 2.365137 4.147362 4.718528 21 C 5.985428 3.906941 6.221426 4.232676 1.345120 22 C 1.721300 6.022269 10.187613 5.206959 5.912583 23 C 7.499271 3.592480 1.357035 5.003541 5.060924 24 C 3.993405 7.676516 11.212591 5.285716 6.663737 25 C 7.115025 5.485366 6.794993 4.066095 2.101890 26 C 4.712879 8.746415 12.504456 6.641442 7.756179 27 C 4.999809 8.140961 11.195471 5.039849 6.798288 28 C 6.089481 10.032280 13.627076 7.576461 8.787788 29 C 6.316738 9.507914 12.431910 6.214167 7.952150 30 C 6.787024 10.382593 13.601779 7.398943 8.882259 31 C 8.210653 11.776183 14.872411 8.626672 10.122573 32 H 2.760439 2.359619 6.095613 3.318281 4.149368 33 H 3.303276 3.915921 7.480294 2.616418 2.075442 34 H 3.439957 2.342962 6.381516 3.369085 2.062974 35 H 4.417732 4.976144 6.956562 2.567470 5.246416 36 H 4.786788 3.916277 5.470282 3.136058 5.233319 37 H 3.816982 4.610908 7.088197 3.871875 5.978760 38 H 5.251789 4.654397 6.452117 0.974603 2.466084 39 H 6.511237 4.509789 4.500744 2.340945 3.894535 40 H 6.928746 2.567917 2.615499 5.856306 5.289334 41 H 8.376895 5.202052 2.606863 4.760888 5.505687 42 H 5.889210 3.527491 6.224599 4.901827 2.134257 43 H 2.450030 6.823707 11.138157 6.251177 6.735787 44 H 8.049062 6.490527 7.319515 4.667822 3.142146 45 H 4.439760 8.697450 12.718097 7.119020 7.965442 46 H 4.943941 7.553875 10.298352 4.141691 6.191567 47 H 6.780588 10.871889 14.605936 8.603753 9.668000 48 H 7.139872 10.001078 12.573377 6.379595 8.285435 6 7 8 9 10 6 N 0.000000 7 N 5.141258 0.000000 8 N 6.994785 2.254049 0.000000 9 N 7.631427 10.777352 12.734348 0.000000 10 C 3.274193 3.028293 4.546758 10.465511 0.000000 11 C 2.509417 4.505602 5.995298 10.086185 1.572294 12 C 3.611986 2.451717 3.621791 10.493918 1.553804 13 C 4.720068 3.507966 4.504579 11.925653 1.543806 14 C 3.052114 5.454703 7.103132 10.150469 2.575053 15 C 1.297331 4.932909 6.527318 8.889730 2.581456 16 C 5.559657 4.402355 4.806532 13.007409 2.587480 17 C 5.560822 3.799002 4.838827 12.352787 2.560510 18 C 1.383352 6.043996 7.782390 6.869967 4.489898 19 C 6.890714 5.338080 5.388959 14.312803 3.880363 20 C 6.893066 4.837682 5.414525 13.711002 3.858014 21 C 6.087842 2.205891 1.326403 12.329733 3.637971 22 C 2.316131 6.522082 7.962568 7.772981 4.853215 23 C 7.438769 5.490438 5.647082 14.605324 4.341490 24 C 2.466437 6.767385 8.634156 5.396118 5.610847 25 C 6.445054 1.323779 1.358202 11.798213 4.187124 26 C 3.756935 7.908601 9.652565 4.829796 6.885422 27 C 2.853707 6.633868 8.688518 4.830652 5.705562 28 C 4.896261 8.781395 10.591057 3.507484 7.996183 29 C 4.240756 7.648660 9.717352 3.506776 7.002053 30 C 5.097551 8.671258 10.627310 2.585034 8.054360 31 C 6.492354 9.806891 11.768247 1.157032 9.375066 32 H 3.327918 5.026456 6.165251 10.956479 2.149571 33 H 2.984572 2.743950 4.154761 9.515175 2.165960 34 H 4.089328 3.318912 3.924711 11.161466 2.197936 35 H 2.850206 5.366542 7.250968 9.397849 2.861402 36 H 4.093627 5.601346 7.085391 11.131716 2.792877 37 H 3.261906 6.449758 8.053252 10.161750 3.518071 38 H 3.836056 1.969089 4.099993 9.819704 1.956658 39 H 5.354591 3.636091 5.050625 11.683067 2.729192 40 H 7.612600 6.170437 5.945933 15.135331 4.740178 41 H 7.635743 5.406527 5.998095 14.135981 4.723952 42 H 6.436098 3.234778 2.152119 12.928366 4.037305 43 H 3.358610 7.379284 8.697397 7.739568 5.869401 44 H 7.151312 2.104053 2.153594 11.964286 5.027081 45 H 4.117081 8.281884 9.860112 5.626849 7.158557 46 H 2.482853 5.943804 8.087475 5.642554 4.952768 47 H 5.857967 9.704082 11.428971 3.493471 8.962394 48 H 4.867577 7.819695 9.956580 3.492302 7.339988 11 12 13 14 15 11 C 0.000000 12 C 2.562797 0.000000 13 C 2.542534 2.549278 0.000000 14 C 1.539118 3.931741 3.093503 0.000000 15 C 1.512328 2.930679 3.901400 2.502226 0.000000 16 C 3.175497 3.132231 1.395547 3.835317 4.512372 17 C 3.590103 3.658990 1.399222 3.656906 4.952926 18 C 3.695246 4.490979 5.963110 4.309432 2.231063 19 C 4.454984 4.436728 2.456241 4.852387 5.848735 20 C 4.764100 4.829866 2.446717 4.706081 6.203272 21 C 4.950346 2.544368 3.695364 6.185323 5.467554 22 C 3.929121 4.620069 6.231892 4.777379 2.449106 23 C 5.084467 5.113181 2.797790 5.190725 6.550137 24 C 4.966630 5.620692 7.114762 5.369478 3.597998 25 C 5.705173 3.501460 4.342678 6.659224 6.191014 26 C 6.196435 6.733036 8.397525 6.656028 4.744788 27 C 5.260349 5.914540 7.164846 5.415369 4.145093 28 C 7.393381 7.872622 9.515242 7.735842 5.995506 29 C 6.625898 7.183031 8.442977 6.693872 5.532094 30 C 7.585751 8.077210 9.543145 7.759553 6.332645 31 C 8.961143 9.401464 10.848008 9.067121 7.742950 32 H 1.091229 2.837981 2.644858 2.145853 2.103595 33 H 2.801182 1.090223 3.483078 4.165973 2.589847 34 H 2.789642 1.087620 2.842036 4.266197 3.152446 35 H 2.178902 4.222126 3.567631 1.089201 2.777284 36 H 2.179218 4.270342 2.724339 1.091431 3.455006 37 H 2.166240 4.721889 4.031754 1.091955 2.718364 38 H 3.240392 2.428352 2.772650 3.811231 3.779169 39 H 3.789058 3.894277 2.135839 3.683033 4.995166 40 H 5.161276 5.120025 3.429794 5.622097 6.481900 41 H 5.644609 5.732359 3.428639 5.410774 7.059411 42 H 5.138187 2.882252 3.984150 6.455870 5.651412 43 H 4.959379 5.497148 7.228659 5.812173 3.506175 44 H 6.556967 4.484677 5.150291 7.384397 7.029358 45 H 6.379219 6.881863 8.645584 6.967193 4.873653 46 H 4.620375 5.352903 6.346079 4.652304 3.748512 47 H 8.327066 8.755796 10.486266 8.711238 6.886974 48 H 7.089209 7.631668 8.706596 7.015863 6.160851 16 17 18 19 20 16 C 0.000000 17 C 2.368515 0.000000 18 C 6.684471 6.887749 0.000000 19 C 1.385235 2.784766 8.042171 0.000000 20 C 2.755626 1.393009 8.218413 2.425383 0.000000 21 C 3.859617 4.376745 6.857399 4.637762 5.082476 22 C 6.685880 7.345837 1.372855 8.033525 8.605849 23 C 2.362086 2.383347 8.695999 1.384481 1.383817 24 C 7.972200 7.888110 1.473962 9.323995 9.253769 25 C 5.022891 4.469227 7.294065 5.721905 5.227292 26 C 9.170898 9.237040 2.513862 10.536906 10.599830 27 C 8.207363 7.707704 2.492940 9.511916 9.077014 28 C 10.379041 10.249127 3.785843 11.739197 11.626128 29 C 9.535419 8.889489 3.773225 10.825319 10.250767 30 C 10.550826 10.101002 4.284951 11.878481 11.475419 31 C 11.901312 11.327554 5.712943 13.216316 12.694194 32 H 2.755505 3.866584 4.310924 3.983200 4.834129 33 H 4.159974 4.514208 3.664469 5.494851 5.773931 34 H 2.918730 4.135568 4.821501 4.195089 5.134616 35 H 4.570967 3.870274 4.152955 5.586113 5.012673 36 H 3.368704 3.039474 5.376765 4.149062 3.873773 37 H 4.546351 4.658378 4.302669 5.505999 5.598837 38 H 4.064961 2.943436 4.994082 5.127042 4.267948 39 H 3.350938 1.081235 6.703296 3.865965 2.140967 40 H 2.152744 3.866425 8.681594 1.081726 3.410281 41 H 3.837797 2.163689 8.989334 3.400420 1.082222 42 H 3.776466 4.845957 7.127832 4.480222 5.428831 43 H 7.597728 8.381011 2.217476 8.932873 9.626383 44 H 5.916931 5.040426 7.999051 6.519116 5.712254 45 H 9.274627 9.608085 2.745581 10.641854 10.944523 46 H 7.472168 6.772181 2.687933 8.731591 8.128475 47 H 11.295997 11.267682 4.656387 12.664511 12.643374 48 H 9.889302 8.989086 4.638260 11.127066 10.319129 21 22 23 24 25 21 C 0.000000 22 C 6.902240 0.000000 23 C 5.171204 8.876470 0.000000 24 C 7.855243 2.540629 9.868713 0.000000 25 C 2.102017 7.700864 5.783750 7.991054 0.000000 26 C 8.865941 3.025268 11.159180 1.405779 9.073375 27 C 8.067585 3.785274 9.866849 1.404655 7.853698 28 C 9.913928 4.409975 12.280625 2.430012 9.908581 29 C 9.204690 4.966201 11.114641 2.430372 8.800747 30 C 10.074791 5.225138 12.268317 2.811085 9.790386 31 C 11.303431 6.628999 13.548354 4.239087 10.869969 32 H 5.002663 4.210260 4.849713 5.696691 6.108401 33 H 3.196170 3.862325 6.152459 4.698783 3.874832 34 H 2.649780 4.639030 5.126590 6.090027 4.152763 35 H 6.467492 4.915098 5.738743 4.964931 6.611830 36 H 6.226538 5.795851 4.332383 6.438650 6.693718 37 H 7.058700 4.632139 5.944836 5.367617 7.668191 38 H 3.715371 5.723327 5.170547 5.697838 3.195560 39 H 4.743914 7.351456 3.363844 7.537488 4.391731 40 H 5.150994 8.522064 2.161154 10.025886 6.467636 41 H 5.859668 9.479561 2.144878 9.931028 5.691225 42 H 1.078935 6.967479 5.244162 8.239963 3.158624 43 H 7.634087 1.078082 9.840231 2.948242 8.501879 44 H 3.144918 8.518708 6.397980 8.555654 1.079304 45 H 8.986173 2.726138 11.381825 2.165889 9.419335 46 H 7.506319 4.060327 8.986288 2.149589 7.189063 47 H 10.741772 5.063263 13.257856 3.409766 10.796144 48 H 9.556238 5.906564 11.286480 3.410322 8.931891 26 27 28 29 30 26 C 0.000000 27 C 2.414458 0.000000 28 C 1.385567 2.789514 0.000000 29 C 2.789572 1.387251 2.426807 0.000000 30 C 2.415266 2.415233 1.404437 1.402753 0.000000 31 C 3.720776 3.721557 2.454782 2.454059 1.428002 32 H 6.814863 6.164402 8.087409 7.546093 8.415069 33 H 5.755064 5.048038 6.868242 6.286113 7.105108 34 H 7.094650 6.584920 8.322893 7.892240 8.683650 35 H 6.314590 4.752570 7.260593 5.946023 7.109368 36 H 7.739154 6.417654 8.807081 7.666878 8.782731 37 H 6.544427 5.551768 7.643673 6.809840 7.766471 38 H 7.007166 5.392588 7.875771 6.474791 7.649938 39 H 8.918311 7.178416 9.824391 8.269862 9.542165 40 H 11.178228 10.322249 12.428270 11.661940 12.657938 41 H 11.304619 9.624593 12.260517 10.724144 12.003052 42 H 9.182587 8.610111 10.309466 9.801954 10.599308 43 H 2.914461 4.327273 4.250835 5.325884 5.301440 44 H 9.634725 8.272110 10.358870 9.099694 10.118494 45 H 1.082612 3.403520 2.126822 3.872050 3.387780 46 H 3.393756 1.081431 3.870935 2.141835 3.395630 47 H 2.144213 3.872219 1.082706 3.408497 2.159494 48 H 3.872413 2.146245 3.408651 1.082842 2.157706 31 32 33 34 35 31 C 0.000000 32 H 9.816184 0.000000 33 H 8.423964 3.261066 0.000000 34 H 10.046004 2.640363 1.772105 0.000000 35 H 8.352164 3.058994 4.293370 4.781971 0.000000 36 H 10.066018 2.489787 4.736847 4.558240 1.773166 37 H 9.076637 2.465412 4.861692 4.902257 1.770931 38 H 8.821269 4.056169 2.615546 3.477915 3.517760 39 H 10.700845 4.331585 4.560003 4.597018 3.580727 40 H 14.021818 4.506627 6.169706 4.676243 6.451303 41 H 13.161508 5.809747 6.624395 6.130097 5.569580 42 H 11.873220 4.963989 3.580857 2.551082 6.894333 43 H 6.634478 5.138189 4.704804 5.418200 5.967859 44 H 11.102316 7.043193 4.769801 5.204095 7.218265 45 H 4.579707 6.842979 5.920554 7.082816 6.785203 46 H 4.593219 5.612743 4.606270 6.118989 3.881684 47 H 2.678749 8.958113 7.732902 9.139852 8.282852 48 H 2.677697 8.077065 6.797707 8.434722 6.149555 36 37 38 39 40 36 H 0.000000 37 H 1.768292 0.000000 38 H 4.028240 4.840859 0.000000 39 H 3.205743 4.741404 2.456073 0.000000 40 H 4.944957 6.144870 6.103517 4.947624 0.000000 41 H 4.542074 6.304299 4.809314 2.485715 4.298682 42 H 6.479248 7.229290 4.539907 5.391702 4.780072 43 H 6.823847 5.586310 6.719547 8.409862 9.351879 44 H 7.393193 8.424327 3.725457 4.800861 7.299526 45 H 8.049997 6.772873 7.505521 9.401251 11.193936 46 H 5.588246 4.926033 4.524352 6.184384 9.595588 47 H 9.791964 8.563661 8.889191 10.871110 13.314316 48 H 7.910192 7.208848 6.584217 8.263645 12.021827 41 42 43 44 45 41 H 0.000000 42 H 6.295800 0.000000 43 H 10.519968 7.626585 0.000000 44 H 5.995926 4.172430 9.320846 0.000000 45 H 11.720729 9.181146 2.247837 10.061122 0.000000 46 H 8.626438 8.110938 4.808190 7.583991 4.299151 47 H 13.300886 11.089639 4.692288 11.251908 2.445514 48 H 10.690029 10.240277 6.346574 9.117573 4.954871 46 47 48 46 H 0.000000 47 H 4.953640 0.000000 48 H 2.469554 4.304414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701045 0.0615991 0.0586727 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 3072.9877962931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000075 -0.000045 -0.000078 Rot= 1.000000 0.000276 0.000093 0.000211 Ang= 0.04 deg. B after Tr= 0.000751 0.000220 0.001155 Rot= 1.000000 0.000195 -0.000105 0.000039 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1642 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1649 1000. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483046 A.U. after 4 cycles NFock= 4 Conv=0.44D-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 -0.000071335 -0.000011030 -0.000030378 2 9 0.000001310 0.000006391 -0.000051838 3 9 0.000066501 0.000002698 0.000022641 4 8 0.000104771 0.000043238 -0.000014924 5 7 0.000046026 -0.000140179 -0.000047180 6 7 0.000051506 0.000032361 -0.000038607 7 7 0.000187473 -0.000045911 -0.000066299 8 7 -0.000017780 -0.000071827 -0.000002077 9 7 -0.000008749 -0.000066835 0.000026504 10 6 -0.000039919 0.000085525 0.000017460 11 6 -0.000008716 -0.000094282 -0.000023313 12 6 -0.000036450 0.000064990 0.000020116 13 6 -0.000039207 -0.000007380 -0.000096279 14 6 0.000018805 -0.000023507 -0.000080689 15 6 0.000000868 -0.000014175 0.000134702 16 6 -0.000109438 -0.000048841 0.000106043 17 6 -0.000009785 -0.000012675 -0.000004752 18 6 -0.000168016 -0.000062914 -0.000034428 19 6 0.000163420 -0.000005221 0.000116316 20 6 -0.000000006 -0.000005715 0.000046266 21 6 -0.000072165 0.000208187 -0.000013792 22 6 0.000140910 0.000035651 0.000026944 23 6 -0.000099233 0.000030896 -0.000160011 24 6 0.000115947 0.000030121 0.000034155 25 6 -0.000130918 -0.000038442 0.000205813 26 6 -0.000002065 -0.000018754 0.000034789 27 6 0.000005119 0.000033638 -0.000119896 28 6 0.000010372 -0.000022844 0.000054725 29 6 -0.000012465 -0.000010541 0.000011452 30 6 -0.000015284 -0.000040989 -0.000018688 31 6 -0.000030280 0.000116721 -0.000023921 32 1 -0.000013646 0.000044634 -0.000009734 33 1 0.000011413 -0.000035131 -0.000042807 34 1 0.000012903 0.000029063 -0.000000335 35 1 -0.000000528 0.000011114 0.000008763 36 1 0.000024966 0.000000978 0.000015410 37 1 -0.000016005 0.000021035 0.000021312 38 1 -0.000024747 -0.000026054 -0.000002806 39 1 0.000016304 0.000003308 0.000029158 40 1 -0.000030630 -0.000000788 -0.000018376 41 1 -0.000027260 -0.000004877 -0.000004977 42 1 0.000006852 0.000028359 -0.000004455 43 1 0.000028025 -0.000006795 -0.000008975 44 1 0.000015305 -0.000025800 0.000003019 45 1 -0.000054956 0.000019949 -0.000015171 46 1 0.000005090 -0.000006456 0.000015737 47 1 0.000012086 -0.000000679 -0.000003537 48 1 -0.000006391 -0.000000216 -0.000013080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208187 RMS 0.000059724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152632 RMS 0.000036467 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 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)= 0.04460242 RMS(Int)= 0.00050321 Iteration 2 RMS(Cart)= 0.00101709 RMS(Int)= 0.00004450 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33079 -0.00002 0.00000 -0.00510 -0.00513 3.32565 R2 3.25279 0.00009 0.00000 0.02844 0.02845 3.28124 R3 2.57938 -0.00005 0.00000 -0.01614 -0.01614 2.56324 R4 2.56442 -0.00007 0.00000 -0.02268 -0.02268 2.54174 R5 2.68135 0.00006 0.00000 0.01926 0.01926 2.70062 R6 1.84173 -0.00002 0.00000 -0.00716 -0.00716 1.83457 R7 2.57224 -0.00004 0.00000 -0.01291 -0.01280 2.55944 R8 2.75904 -0.00010 0.00000 -0.03215 -0.03215 2.72690 R9 2.54191 0.00014 0.00000 0.04639 0.04634 2.58825 R10 2.45160 0.00002 0.00000 0.00788 0.00786 2.45946 R11 2.61416 -0.00008 0.00000 -0.02527 -0.02526 2.58890 R12 2.50158 0.00008 0.00000 0.02573 0.02584 2.52742 R13 2.50654 -0.00015 0.00000 -0.05000 -0.05014 2.45640 R14 2.56663 -0.00008 0.00000 -0.02486 -0.02489 2.54174 R15 2.18647 -0.00004 0.00000 -0.01208 -0.01208 2.17439 R16 2.97121 0.00003 0.00000 0.01009 0.01009 2.98129 R17 2.93626 0.00001 0.00000 0.00424 0.00424 2.94051 R18 2.91737 0.00008 0.00000 0.02493 0.02493 2.94230 R19 2.90851 0.00002 0.00000 0.00620 0.00620 2.91471 R20 2.85789 0.00002 0.00000 0.00581 0.00581 2.86370 R21 2.06212 -0.00002 0.00000 -0.00559 -0.00559 2.05654 R22 2.06022 -0.00000 0.00000 -0.00057 -0.00057 2.05965 R23 2.05530 -0.00002 0.00000 -0.00543 -0.00543 2.04987 R24 2.63720 0.00007 0.00000 0.02132 0.02132 2.65852 R25 2.64415 -0.00002 0.00000 -0.00675 -0.00676 2.63738 R26 2.05829 -0.00000 0.00000 -0.00132 -0.00132 2.05698 R27 2.06251 -0.00003 0.00000 -0.00953 -0.00953 2.05297 R28 2.06350 -0.00002 0.00000 -0.00563 -0.00563 2.05787 R29 2.61771 -0.00008 0.00000 -0.02735 -0.02734 2.59037 R30 2.63241 0.00001 0.00000 0.00325 0.00325 2.63565 R31 2.04324 -0.00001 0.00000 -0.00310 -0.00310 2.04014 R32 2.59432 -0.00001 0.00000 -0.00370 -0.00367 2.59065 R33 2.78538 0.00003 0.00000 0.00894 0.00894 2.79433 R34 2.61629 0.00011 0.00000 0.03506 0.03506 2.65136 R35 2.04417 0.00001 0.00000 0.00199 0.00199 2.04616 R36 2.61503 -0.00005 0.00000 -0.01494 -0.01494 2.60009 R37 2.04510 0.00001 0.00000 0.00434 0.00434 2.04944 R38 2.03889 -0.00002 0.00000 -0.00622 -0.00622 2.03268 R39 2.03728 0.00001 0.00000 0.00378 0.00378 2.04106 R40 2.65654 -0.00005 0.00000 -0.01715 -0.01715 2.63939 R41 2.65441 0.00006 0.00000 0.02079 0.02080 2.67522 R42 2.03959 -0.00002 0.00000 -0.00613 -0.00613 2.03346 R43 2.61834 -0.00002 0.00000 -0.00676 -0.00678 2.61157 R44 2.04584 -0.00002 0.00000 -0.00564 -0.00564 2.04020 R45 2.62153 -0.00005 0.00000 -0.01530 -0.01529 2.60624 R46 2.04361 -0.00001 0.00000 -0.00440 -0.00440 2.03921 R47 2.65400 0.00005 0.00000 0.01687 0.01685 2.67085 R48 2.04602 0.00001 0.00000 0.00268 0.00268 2.04869 R49 2.65082 0.00001 0.00000 0.00391 0.00391 2.65472 R50 2.04627 0.00001 0.00000 0.00375 0.00375 2.05003 R51 2.69853 -0.00002 0.00000 -0.00731 -0.00731 2.69123 A1 1.55902 -0.00002 0.00000 -0.00523 -0.00527 1.55375 A2 1.88902 -0.00002 0.00000 -0.00703 -0.00703 1.88199 A3 2.10580 -0.00005 0.00000 -0.01794 -0.01797 2.08783 A4 1.90577 0.00001 0.00000 0.00180 0.00185 1.90762 A5 2.27161 0.00005 0.00000 0.01612 0.01610 2.28770 A6 1.96571 -0.00003 0.00000 -0.00906 -0.00906 1.95664 A7 1.79828 -0.00012 0.00000 -0.03958 -0.03928 1.75901 A8 1.79880 -0.00005 0.00000 -0.01613 -0.01641 1.78239 A9 1.87130 0.00001 0.00000 0.00228 0.00225 1.87355 A10 1.90257 -0.00002 0.00000 -0.00655 -0.00662 1.89596 A11 1.92496 0.00002 0.00000 0.00671 0.00671 1.93168 A12 1.92212 -0.00003 0.00000 -0.00933 -0.00932 1.91280 A13 1.90863 -0.00002 0.00000 -0.00759 -0.00754 1.90108 A14 1.93327 0.00004 0.00000 0.01405 0.01402 1.94729 A15 1.94961 0.00005 0.00000 0.01629 0.01626 1.96588 A16 1.98287 -0.00003 0.00000 -0.01142 -0.01139 1.97147 A17 1.85367 -0.00003 0.00000 -0.00956 -0.00959 1.84408 A18 1.92281 -0.00003 0.00000 -0.00842 -0.00836 1.91445 A19 1.88715 0.00001 0.00000 0.00397 0.00400 1.89115 A20 1.86187 0.00003 0.00000 0.00963 0.00959 1.87146 A21 1.96113 0.00001 0.00000 0.00232 0.00231 1.96344 A22 1.88610 0.00002 0.00000 0.00796 0.00796 1.89406 A23 1.87170 -0.00002 0.00000 -0.00550 -0.00552 1.86618 A24 1.89788 -0.00005 0.00000 -0.01690 -0.01687 1.88100 A25 1.94444 0.00003 0.00000 0.00981 0.00983 1.95427 A26 1.90097 0.00001 0.00000 0.00264 0.00268 1.90365 A27 2.15157 -0.00003 0.00000 -0.01032 -0.01031 2.14125 A28 2.10914 0.00002 0.00000 0.00492 0.00492 2.11406 A29 2.02244 0.00002 0.00000 0.00539 0.00538 2.02782 A30 1.93439 -0.00001 0.00000 -0.00327 -0.00328 1.93111 A31 1.93250 0.00001 0.00000 0.00189 0.00189 1.93439 A32 1.91408 -0.00004 0.00000 -0.01293 -0.01294 1.90113 A33 1.89906 0.00001 0.00000 0.00309 0.00309 1.90216 A34 1.89488 0.00003 0.00000 0.00842 0.00840 1.90327 A35 1.88791 0.00001 0.00000 0.00321 0.00320 1.89111 A36 1.97689 0.00002 0.00000 0.00784 0.00779 1.98468 A37 2.10005 0.00010 0.00000 0.03370 0.03372 2.13377 A38 2.20559 -0.00013 0.00000 -0.04151 -0.04149 2.16411 A39 2.08516 -0.00001 0.00000 -0.00324 -0.00325 2.08192 A40 2.03236 0.00003 0.00000 0.01034 0.01034 2.04270 A41 2.16567 -0.00002 0.00000 -0.00710 -0.00709 2.15857 A42 2.13608 0.00000 0.00000 0.00067 0.00066 2.13674 A43 2.06489 -0.00003 0.00000 -0.01088 -0.01087 2.05402 A44 2.08218 0.00003 0.00000 0.01021 0.01022 2.09240 A45 1.99578 0.00006 0.00000 0.02075 0.02080 2.01658 A46 2.08257 0.00004 0.00000 0.01465 0.01462 2.09719 A47 2.20484 -0.00011 0.00000 -0.03540 -0.03542 2.16941 A48 2.04275 0.00001 0.00000 0.00295 0.00296 2.04571 A49 2.11254 0.00003 0.00000 0.01026 0.01025 2.12279 A50 2.12789 -0.00004 0.00000 -0.01321 -0.01321 2.11468 A51 2.06388 -0.00000 0.00000 -0.00091 -0.00091 2.06298 A52 2.11843 0.00003 0.00000 0.00881 0.00881 2.12724 A53 2.10087 -0.00002 0.00000 -0.00790 -0.00790 2.09296 A54 1.92581 0.00004 0.00000 0.01198 0.01179 1.93760 A55 2.14706 0.00000 0.00000 0.00055 0.00063 2.14769 A56 2.21030 -0.00004 0.00000 -0.01250 -0.01242 2.19789 A57 1.92732 -0.00004 0.00000 -0.01432 -0.01428 1.91304 A58 2.10119 0.00005 0.00000 0.01513 0.01511 2.11630 A59 2.25468 -0.00000 0.00000 -0.00082 -0.00085 2.25383 A60 2.06566 -0.00001 0.00000 -0.00372 -0.00372 2.06194 A61 2.08198 0.00001 0.00000 0.00472 0.00472 2.08670 A62 2.13554 -0.00000 0.00000 -0.00101 -0.00099 2.13455 A63 2.12211 -0.00012 0.00000 -0.03847 -0.03848 2.08363 A64 2.09404 0.00005 0.00000 0.01619 0.01618 2.11022 A65 2.06704 0.00007 0.00000 0.02228 0.02230 2.08934 A66 1.99609 0.00013 0.00000 0.04193 0.04198 2.03807 A67 2.12744 -0.00009 0.00000 -0.02906 -0.02908 2.09837 A68 2.15965 -0.00004 0.00000 -0.01288 -0.01290 2.14675 A69 2.11262 -0.00002 0.00000 -0.00619 -0.00621 2.10641 A70 2.10234 -0.00004 0.00000 -0.01429 -0.01428 2.08806 A71 2.06822 0.00006 0.00000 0.02048 0.02049 2.08871 A72 2.11244 -0.00004 0.00000 -0.01408 -0.01404 2.09840 A73 2.07894 0.00001 0.00000 0.00294 0.00293 2.08186 A74 2.09181 0.00003 0.00000 0.01113 0.01111 2.10292 A75 2.09301 -0.00004 0.00000 -0.01171 -0.01174 2.08127 A76 2.09649 0.00003 0.00000 0.00871 0.00873 2.10521 A77 2.09368 0.00001 0.00000 0.00300 0.00302 2.09670 A78 2.09297 -0.00002 0.00000 -0.00578 -0.00576 2.08721 A79 2.09716 0.00000 0.00000 0.00030 0.00029 2.09745 A80 2.09306 0.00002 0.00000 0.00548 0.00547 2.09853 A81 2.08830 0.00005 0.00000 0.01547 0.01545 2.10375 A82 2.09692 -0.00003 0.00000 -0.00914 -0.00913 2.08780 A83 2.09796 -0.00002 0.00000 -0.00633 -0.00632 2.09164 A84 3.14202 -0.00007 0.00000 -0.02160 -0.02160 3.12041 A85 3.13981 0.00010 0.00000 0.03280 0.03280 3.17261 D1 0.00922 0.00001 0.00000 0.00221 0.00221 0.01142 D2 3.11422 0.00001 0.00000 0.00205 0.00209 3.11632 D3 -0.00489 -0.00001 0.00000 -0.00279 -0.00275 -0.00764 D4 3.13803 0.00000 0.00000 0.00126 0.00132 3.13935 D5 -2.77429 -0.00001 0.00000 -0.00202 -0.00201 -2.77630 D6 -0.69389 -0.00005 0.00000 -0.01543 -0.01541 -0.70930 D7 1.43226 0.00001 0.00000 0.00201 0.00198 1.43424 D8 -3.14037 -0.00002 0.00000 -0.00615 -0.00599 3.13682 D9 -0.00299 -0.00003 0.00000 -0.00939 -0.00919 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-0.00002 0.00000 -0.00788 -0.00795 -1.26722 D65 -2.15662 -0.00001 0.00000 -0.00299 -0.00295 -2.15957 D66 0.94323 -0.00001 0.00000 -0.00175 -0.00173 0.94150 D67 -0.11230 0.00001 0.00000 0.00276 0.00279 -0.10951 D68 2.98754 0.00001 0.00000 0.00400 0.00401 2.99156 D69 0.00645 -0.00000 0.00000 -0.00011 -0.00011 0.00635 D70 -3.13583 0.00001 0.00000 0.00178 0.00178 -3.13405 D71 3.13891 -0.00000 0.00000 -0.00152 -0.00151 3.13741 D72 -0.00337 0.00000 0.00000 0.00038 0.00038 -0.00299 D73 3.13573 -0.00000 0.00000 -0.00085 -0.00086 3.13487 D74 0.00326 -0.00001 0.00000 -0.00169 -0.00169 0.00157 D75 0.00303 0.00000 0.00000 0.00060 0.00060 0.00363 D76 -3.12943 -0.00000 0.00000 -0.00024 -0.00023 -3.12966 D77 -3.14060 0.00000 0.00000 0.00077 0.00078 -3.13982 D78 0.00141 0.00000 0.00000 0.00125 0.00126 0.00267 D79 0.00166 -0.00000 0.00000 -0.00106 -0.00106 0.00060 D80 -3.13951 -0.00000 0.00000 -0.00059 -0.00059 -3.14010 D81 -0.00107 -0.00000 0.00000 -0.00082 -0.00082 -0.00189 D82 -3.14035 0.00000 0.00000 0.00012 0.00013 -3.14022 D83 3.13130 -0.00000 0.00000 -0.00008 -0.00008 3.13122 D84 -0.00798 0.00000 0.00000 0.00086 0.00087 -0.00711 D85 0.00005 0.00001 0.00000 0.00292 0.00292 0.00298 D86 3.14017 -0.00000 0.00000 -0.00157 -0.00155 3.13862 D87 -3.14011 0.00000 0.00000 0.00109 0.00110 -3.13902 D88 0.00000 -0.00001 0.00000 -0.00340 -0.00337 -0.00337 D89 -3.10418 -0.00003 0.00000 -0.00905 -0.00906 -3.11324 D90 0.03820 -0.00003 0.00000 -0.01018 -0.01017 0.02803 D91 0.03592 -0.00002 0.00000 -0.00714 -0.00715 0.02877 D92 -3.10489 -0.00003 0.00000 -0.00827 -0.00826 -3.11315 D93 -3.14131 -0.00000 0.00000 -0.00101 -0.00100 3.14087 D94 0.00055 0.00000 0.00000 0.00079 0.00080 0.00135 D95 -0.00014 -0.00000 0.00000 -0.00148 -0.00147 -0.00161 D96 -3.14146 0.00000 0.00000 0.00033 0.00033 -3.14113 D97 3.14104 0.00001 0.00000 0.00191 0.00192 -3.14022 D98 -0.00082 0.00000 0.00000 0.00009 0.00009 -0.00073 D99 -0.00284 0.00000 0.00000 0.00100 0.00101 -0.00183 D100 3.13848 -0.00000 0.00000 -0.00082 -0.00081 3.13767 D101 -3.13994 -0.00001 0.00000 -0.00170 -0.00170 3.14155 D102 0.00468 -0.00002 0.00000 -0.00506 -0.00503 -0.00035 D103 0.00088 -0.00000 0.00000 -0.00060 -0.00061 0.00028 D104 -3.13769 -0.00001 0.00000 -0.00396 -0.00394 3.14156 D105 3.14035 0.00001 0.00000 0.00193 0.00196 -3.14088 D106 -0.00102 0.00000 0.00000 0.00007 0.00010 -0.00093 D107 -0.00049 0.00000 0.00000 0.00087 0.00087 0.00039 D108 3.14133 -0.00000 0.00000 -0.00099 -0.00098 3.14034 D109 -0.00062 0.00000 0.00000 0.00060 0.00059 -0.00003 D110 -3.14094 -0.00000 0.00000 -0.00056 -0.00058 -3.14152 D111 3.13801 0.00001 0.00000 0.00384 0.00387 -3.14131 D112 -0.00231 0.00001 0.00000 0.00268 0.00270 0.00039 D113 -0.00017 -0.00000 0.00000 -0.00113 -0.00112 -0.00129 D114 -3.14103 -0.00000 0.00000 -0.00103 -0.00102 3.14113 D115 3.14120 0.00000 0.00000 0.00074 0.00077 -3.14122 D116 0.00034 0.00000 0.00000 0.00084 0.00086 0.00119 D117 -0.00006 -0.00000 0.00000 -0.00083 -0.00083 -0.00089 D118 3.14114 -0.00000 0.00000 -0.00128 -0.00128 3.13986 D119 3.14027 0.00000 0.00000 0.00034 0.00034 3.14061 D120 -0.00171 -0.00000 0.00000 -0.00012 -0.00011 -0.00183 D121 0.00045 0.00000 0.00000 0.00109 0.00110 0.00155 D122 -3.14075 0.00000 0.00000 0.00155 0.00155 -3.13920 D123 3.14131 0.00000 0.00000 0.00099 0.00100 -3.14087 D124 0.00011 0.00000 0.00000 0.00145 0.00145 0.00156 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.221354 0.001800 NO RMS Displacement 0.044806 0.001200 NO Predicted change in Energy=-7.124899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769626 -1.684062 2.573999 2 9 0 -3.594069 -1.164725 1.729052 3 9 0 -7.046939 -1.208852 -1.434148 4 8 0 -0.896981 0.312994 -1.293135 5 7 0 -2.108905 2.069147 0.743533 6 7 0 1.527168 -1.014151 0.205326 7 7 0 -1.769237 2.781753 -0.357020 8 7 0 -3.406196 3.844567 0.830125 9 7 0 8.715260 0.860490 -1.554544 10 6 0 -1.589926 -0.199819 -0.153315 11 6 0 -0.900517 -1.562537 0.242460 12 6 0 -1.445069 0.817099 1.015525 13 6 0 -3.084740 -0.470578 -0.494590 14 6 0 -0.797584 -2.542384 -0.944258 15 6 0 0.466507 -1.373414 0.868500 16 6 0 -4.008128 -0.940779 0.456950 17 6 0 -3.578635 -0.267361 -1.784005 18 6 0 2.637547 -0.948285 1.005066 19 6 0 -5.325864 -1.194003 0.176866 20 6 0 -4.910247 -0.508619 -2.121451 21 6 0 -3.084172 2.739116 1.433398 22 6 0 2.437256 -1.271038 2.322304 23 6 0 -5.757546 -0.965677 -1.138440 24 6 0 3.941800 -0.549124 0.433986 25 6 0 -2.593493 3.828668 -0.241494 26 6 0 5.070149 -0.520351 1.256656 27 6 0 4.060361 -0.197303 -0.932129 28 6 0 6.302346 -0.151482 0.751187 29 6 0 5.283920 0.172066 -1.450356 30 6 0 6.412124 0.198608 -0.613714 31 6 0 7.677650 0.582013 -1.142494 32 1 0 -1.542995 -2.007683 0.999695 33 1 0 -0.382132 1.012339 1.156850 34 1 0 -1.861107 0.433626 1.941016 35 1 0 -0.145704 -2.140889 -1.718014 36 1 0 -1.777306 -2.734959 -1.372384 37 1 0 -0.387342 -3.486281 -0.588409 38 1 0 -1.071629 1.266669 -1.342947 39 1 0 -2.887940 0.082516 -2.536366 40 1 0 -6.008622 -1.554395 0.936057 41 1 0 -5.284399 -0.348837 -3.126767 42 1 0 -3.510559 2.373298 2.350670 43 1 0 3.149227 -1.295016 3.134158 44 1 0 -2.585385 4.608887 -0.982506 45 1 0 4.978379 -0.788859 2.298329 46 1 0 3.184345 -0.223057 -1.561728 47 1 0 7.177459 -0.129602 1.390731 48 1 0 5.373846 0.441082 -2.497444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.474984 0.000000 3 F 8.797144 4.682957 0.000000 4 O 4.660530 4.311792 6.337025 0.000000 5 N 5.071797 3.692546 6.314409 2.949721 0.000000 6 N 2.575512 5.345230 8.731614 3.143755 4.797647 7 N 5.914406 4.822489 6.703676 2.780632 1.354400 8 N 7.144531 5.092777 6.627140 4.824562 2.200586 9 N 9.308744 12.899732 15.897911 9.631369 11.131242 10 C 3.899834 2.913922 5.695408 1.429104 2.494370 11 C 2.870579 3.102166 6.380800 2.423980 3.860104 12 C 3.686397 3.009145 6.440988 2.425786 1.443011 13 C 5.073944 2.384500 4.138459 2.457223 2.989215 14 C 3.946010 4.106685 6.408802 2.878329 5.082758 15 C 1.759860 4.156005 7.860098 3.061983 4.301115 16 C 5.278380 1.356407 3.589218 3.783382 3.570551 17 C 6.317168 3.625889 3.610808 2.787298 3.742704 18 C 2.547950 6.277264 9.990342 4.400618 5.630462 19 C 6.568211 2.325780 2.357474 4.903769 4.617152 20 C 7.462565 4.121793 2.351205 4.179409 4.764508 21 C 5.976389 3.948086 6.285920 4.254863 1.369642 22 C 1.736356 6.061364 10.201214 5.166982 5.858065 23 C 7.543358 3.597605 1.345032 5.028322 5.105347 24 C 3.991294 7.671081 11.165910 5.209607 6.600166 25 C 7.044697 5.460603 6.828779 4.042780 2.073889 26 C 4.645871 8.700980 12.431343 6.542366 7.649027 27 C 5.033123 8.161378 11.164559 4.996596 6.782660 28 C 6.023491 9.996095 13.568239 7.498353 8.699447 29 C 6.326096 9.524407 12.407952 6.184506 7.941405 30 C 6.748611 10.366828 13.557302 7.341506 8.828871 31 C 8.165061 11.762165 14.835963 8.580173 10.076970 32 H 2.816270 2.334405 6.070842 3.325649 4.123884 33 H 3.256599 3.922189 7.487764 2.599342 2.066257 34 H 3.435990 2.367026 6.401743 3.376955 2.042131 35 H 4.412244 4.972563 6.969671 2.601246 5.257164 36 H 4.813023 3.922393 5.486515 3.173526 5.259896 37 H 3.819345 4.587303 7.088878 3.897546 5.966627 38 H 5.238273 4.659567 6.468451 0.970814 2.464409 39 H 6.527972 4.499780 4.492193 2.358529 3.912971 40 H 6.974547 2.571137 2.610627 5.880927 5.326811 41 H 8.422159 5.205945 2.590585 4.801006 5.559643 42 H 5.901865 3.593187 6.297828 4.934872 2.154073 43 H 2.475406 6.889364 11.173121 6.209543 6.684357 44 H 7.969067 6.457909 7.345443 4.626218 3.107494 45 H 4.311727 8.599547 12.598256 6.973704 7.798408 46 H 5.006960 7.593607 10.279457 4.125132 6.211837 47 H 6.699015 10.826438 14.542291 8.520306 9.565036 48 H 7.171794 10.043176 12.574927 6.386708 8.315413 6 7 8 9 10 6 N 0.000000 7 N 5.058794 0.000000 8 N 6.952380 2.284409 0.000000 9 N 7.634140 10.726135 12.709093 0.000000 10 C 3.241610 2.993897 4.541261 10.453925 0.000000 11 C 2.489128 4.470671 5.988367 10.077869 1.577632 12 C 3.583866 2.418435 3.611918 10.480430 1.556051 13 C 4.696280 3.511001 4.525337 11.922048 1.556999 14 C 3.010234 5.443840 7.123653 10.121571 2.596346 15 C 1.301489 4.875025 6.498202 8.882759 2.578827 16 C 5.541497 4.419550 4.837470 13.006739 2.601758 17 C 5.530312 3.821951 4.875588 12.347654 2.572679 18 C 1.369987 5.931964 7.715495 6.838264 4.446749 19 C 6.855451 5.361089 5.431304 14.295870 3.880033 20 C 6.863655 4.879110 5.470301 13.705848 3.872138 21 C 6.071213 2.221817 1.299869 12.315991 3.658930 22 C 2.318588 6.426389 7.908346 7.680279 4.847102 23 C 7.407774 5.528152 5.704607 14.593496 4.350410 24 C 2.469612 6.658556 8.570559 5.359774 5.573771 25 C 6.374354 1.337452 1.345029 11.765291 4.152545 26 C 3.728519 7.764344 9.543735 4.805871 6.815230 27 C 2.894497 6.571890 8.671316 4.813981 5.703709 28 C 4.883082 8.659240 10.499068 3.487497 7.944080 29 C 4.273357 7.599530 9.705976 3.501268 7.005024 30 C 5.099452 8.583309 10.572469 2.574428 8.025180 31 C 6.495598 9.731366 11.721225 1.150638 9.352951 32 H 3.323255 4.983027 6.144030 10.953645 2.144763 33 H 2.942360 2.710477 4.156107 9.494064 2.155139 34 H 4.072970 3.286808 3.905879 11.147228 2.204771 35 H 2.786983 5.359157 7.276641 9.356905 2.881286 36 H 4.045973 5.609380 7.127026 11.092988 2.819251 37 H 3.225956 6.422727 8.054008 10.133371 3.526521 38 H 3.788540 1.937572 4.100976 9.797599 1.958173 39 H 5.311565 3.645124 5.074926 11.670624 2.728275 40 H 7.590386 6.200533 5.994383 15.127044 4.748313 41 H 7.612025 5.461544 6.063767 14.139477 4.744760 42 H 6.438633 3.245092 2.118392 12.923232 4.071818 43 H 3.359765 7.280086 8.642769 7.590182 5.870818 44 H 7.067007 2.096604 2.131559 11.919827 4.980175 45 H 4.042558 8.082726 9.691509 5.615092 7.035634 46 H 2.548440 5.917616 8.105662 5.636057 4.977734 47 H 5.840669 9.569430 11.319101 3.466952 8.902587 48 H 4.921342 7.815612 9.987270 3.497143 7.375623 11 12 13 14 15 11 C 0.000000 12 C 2.560632 0.000000 13 C 2.550773 2.574311 0.000000 14 C 1.542400 3.942857 3.118600 0.000000 15 C 1.515404 2.911029 3.909537 2.500102 0.000000 16 C 3.176450 3.157754 1.406827 3.851768 4.514300 17 C 3.599493 3.683141 1.395644 3.689871 4.962087 18 C 3.671072 4.447971 5.934790 4.259242 2.216484 19 C 4.441150 4.450669 2.448844 4.855963 5.836275 20 C 4.772500 4.858560 2.445527 4.736664 6.212662 21 C 4.968994 2.560356 3.744232 6.227036 5.462539 22 C 3.943534 4.597873 6.250445 4.769795 2.451098 23 C 5.084668 5.139583 2.793485 5.208161 6.552320 24 C 4.950932 5.587765 7.088066 5.323007 3.598044 25 C 5.671461 3.459555 4.334616 6.656537 6.136558 26 C 6.145210 6.655448 8.340956 6.585054 4.698075 27 C 5.277673 5.927236 7.163699 5.394365 4.188232 28 C 7.357385 7.812200 9.474764 7.681142 5.963548 29 C 6.642419 7.195549 8.447540 6.679001 5.565346 30 C 7.570296 8.048133 9.521156 7.720245 6.326024 31 C 8.949980 9.377437 10.833133 9.034973 7.737466 32 H 1.088273 2.826523 2.640560 2.149534 2.111304 33 H 2.781154 1.089921 3.497197 4.150098 2.548559 34 H 2.791504 1.084746 2.871765 4.279314 3.135837 35 H 2.178919 4.232054 3.595085 1.088505 2.766564 36 H 2.179691 4.292972 2.758139 1.086385 3.451096 37 H 2.157426 4.712799 4.047125 1.088976 2.704783 38 H 3.247645 2.429807 2.791120 3.839654 3.771790 39 H 3.791823 3.903514 2.124499 3.714095 4.996515 40 H 5.154985 5.143570 3.430816 5.627311 6.478009 41 H 5.660669 5.767013 3.432445 5.450367 7.077064 42 H 5.171814 2.910431 4.045300 6.510047 5.661424 43 H 4.983364 5.482444 7.260155 5.810914 3.512312 44 H 6.513508 4.435098 5.127220 7.371457 6.966218 45 H 6.275874 6.744284 8.539062 6.852077 4.768973 46 H 4.662124 5.399596 6.364077 4.649334 3.823085 47 H 8.284053 8.682455 10.439513 8.653035 6.845194 48 H 7.133666 7.679841 8.740150 7.028514 6.221251 16 17 18 19 20 16 C 0.000000 17 C 2.379041 0.000000 18 C 6.668244 6.847152 0.000000 19 C 1.370766 2.785048 8.010132 0.000000 20 C 2.765635 1.394728 8.181541 2.434082 0.000000 21 C 3.917750 4.431149 6.820445 4.698242 5.149688 22 C 6.718005 7.352557 1.370913 8.054494 8.620560 23 C 2.367774 2.377404 8.664439 1.403037 1.375910 24 C 7.959603 7.845752 1.478694 9.293631 9.213612 25 C 5.023608 4.486347 7.192842 5.733071 5.264375 26 C 9.123125 9.171210 2.482736 10.473627 10.536606 27 C 8.220876 7.686668 2.518153 9.503921 9.054458 28 C 10.344826 10.201686 3.759002 11.688968 11.580235 29 C 9.550832 8.879713 3.779890 10.820421 10.238884 30 C 10.536896 10.069855 4.264181 11.846719 11.444192 31 C 11.892625 11.306499 5.688274 13.190388 12.672924 32 H 2.740390 3.862840 4.312688 3.955910 4.829818 33 H 4.177604 4.528122 3.603546 5.501709 5.793479 34 H 2.949769 4.161378 4.798288 4.214967 5.166113 35 H 4.592282 3.911455 4.072340 5.596537 5.052518 36 H 3.397369 3.082736 5.323101 4.167372 3.915739 37 H 4.547796 4.687776 4.257998 5.498108 5.627909 38 H 4.090902 2.972013 4.917029 5.144245 4.300315 39 H 3.355875 1.079594 6.643440 3.864532 2.147399 40 H 2.146635 3.867820 8.667662 1.082779 3.412980 41 H 3.849973 2.172390 8.954809 3.410281 1.084518 42 H 3.849267 4.906450 7.116373 4.554821 5.501312 43 H 7.649879 8.396936 2.216996 8.976801 9.653754 44 H 5.907201 5.040510 7.881092 6.521342 5.735071 45 H 9.174478 9.495256 2.679074 10.528161 10.835032 46 H 7.504789 6.766777 2.722751 8.740087 8.118945 47 H 11.253769 11.215681 4.629231 12.607122 12.593321 48 H 9.932745 9.008763 4.656742 11.149406 10.334693 21 22 23 24 25 21 C 0.000000 22 C 6.881690 0.000000 23 C 5.242783 8.900830 0.000000 24 C 7.821485 2.520031 9.834803 0.000000 25 C 2.057463 7.608449 5.813905 7.895023 0.000000 26 C 8.783412 2.937901 11.098369 1.396705 8.938111 27 C 8.078529 3.791927 9.850089 1.415664 7.807637 28 C 9.845186 4.319807 12.234157 2.414728 9.796068 29 C 9.215788 4.941559 11.104311 2.423251 8.768450 30 C 10.041140 5.155544 12.236493 2.785549 9.716842 31 C 11.274091 6.549836 13.524047 4.209672 10.809669 32 H 5.009533 4.258443 4.839405 5.703542 6.058638 33 H 3.218580 3.810649 6.170574 4.653717 3.844111 34 H 2.658730 4.639740 5.159781 6.075415 4.101956 35 H 6.510026 4.873653 5.762794 4.885950 6.618716 36 H 6.288546 5.792782 4.362041 6.383496 6.710163 37 H 7.079277 4.621463 5.957774 5.330446 7.648264 38 H 3.731826 5.673297 5.194518 5.620415 3.176965 39 H 4.780697 7.334610 3.359695 7.474444 4.403044 40 H 5.218619 8.563575 2.170983 10.013667 6.482831 41 H 5.930561 9.495619 2.134901 9.891503 5.746071 42 H 1.075647 6.975563 5.326500 8.231152 3.111017 43 H 7.617222 1.080085 9.884036 2.911263 8.403928 44 H 3.095388 8.409649 6.415816 8.438937 1.076060 45 H 8.843045 2.586576 11.273984 2.146565 9.225264 46 H 7.552454 4.091713 8.982654 2.159383 7.179339 47 H 10.655161 4.963893 13.206441 3.400125 10.667876 48 H 9.605757 5.897872 11.301936 3.409479 8.946706 26 27 28 29 30 26 C 0.000000 27 C 2.432038 0.000000 28 C 1.381981 2.803952 0.000000 29 C 2.802330 1.379162 2.447175 0.000000 30 C 2.411656 2.406018 1.413354 1.404820 0.000000 31 C 3.710821 3.706261 2.452652 2.448016 1.424136 32 H 6.783204 6.197339 8.065767 7.573692 8.411582 33 H 5.664492 5.055968 6.797153 6.293467 7.068166 34 H 7.029988 6.611869 8.270430 7.913358 8.661884 35 H 6.219319 4.699587 7.185543 5.907809 7.049669 36 H 7.661853 6.380586 8.744409 7.636608 8.732019 37 H 6.479600 5.542345 7.593901 6.803651 7.733808 38 H 6.904551 5.352505 7.795643 6.450015 7.594675 39 H 8.836382 7.136579 9.763406 8.244193 9.497434 40 H 11.131540 10.330355 12.392024 11.670352 12.639214 41 H 11.245465 9.600205 12.220071 10.713125 11.975967 42 H 9.121327 8.643123 10.257970 9.830365 10.581894 43 H 2.795543 4.309272 4.114412 5.265645 5.188830 44 H 9.483150 8.201703 10.230276 9.046006 10.027050 45 H 1.079629 3.410066 2.133726 3.881928 3.392744 46 H 3.404105 1.079103 3.882863 2.139331 3.390441 47 H 2.147421 3.888002 1.084122 3.427575 2.170544 48 H 3.887140 2.140792 3.430284 1.084827 2.164544 31 32 33 34 35 31 C 0.000000 32 H 9.814061 0.000000 33 H 8.392392 3.239264 0.000000 34 H 10.025864 2.635768 1.771213 0.000000 35 H 8.303631 3.058775 4.273592 4.791579 0.000000 36 H 10.022542 2.492106 4.731361 4.585365 1.770453 37 H 9.049980 2.458427 4.825303 4.892407 1.773267 38 H 8.778315 4.053583 2.605585 3.478743 3.550981 39 H 10.668836 4.322215 4.558891 4.607018 3.623960 40 H 14.007093 4.489025 6.188236 4.707871 6.462342 41 H 13.146046 5.811847 6.650894 6.165517 5.621585 42 H 11.856935 4.988931 3.614480 2.578920 6.946532 43 H 6.505352 5.203918 4.658770 5.432793 5.925845 44 H 11.025933 6.985320 4.729304 5.148238 7.214741 45 H 4.583079 6.760199 5.769087 6.957062 6.649452 46 H 4.584069 5.665114 4.651519 6.177138 3.846002 47 H 2.678398 8.928965 7.648931 9.072801 8.205991 48 H 2.676427 8.128291 6.841892 8.487905 6.143250 36 37 38 39 40 36 H 0.000000 37 H 1.763831 0.000000 38 H 4.063481 4.860876 0.000000 39 H 3.244462 4.773242 2.474965 0.000000 40 H 4.962526 6.136364 6.125860 4.947308 0.000000 41 H 4.590331 6.345705 4.851732 2.505525 4.299349 42 H 6.554356 7.261359 4.562435 5.433089 4.864999 43 H 6.830306 5.582694 6.665008 8.396417 9.421524 44 H 7.398451 8.397527 3.686705 4.795212 7.306537 45 H 7.930997 6.663355 7.354365 9.274294 11.097568 46 H 5.564484 4.934869 4.514473 6.157592 9.618837 47 H 9.726794 8.509437 8.801706 10.806449 13.270625 48 H 7.905187 7.229100 6.599895 8.269655 12.055349 41 42 43 44 45 41 H 0.000000 42 H 6.368583 0.000000 43 H 10.546112 7.643502 0.000000 44 H 6.038341 4.118721 9.202650 0.000000 45 H 11.616793 9.058920 2.073790 9.854443 0.000000 46 H 8.613060 8.177387 4.816812 7.548044 4.294034 47 H 13.257216 11.019061 4.541408 11.108495 2.468665 48 H 10.705990 10.303898 6.299041 9.111257 4.966748 46 47 48 46 H 0.000000 47 H 4.966962 0.000000 48 H 2.471955 4.323957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700134 0.0618334 0.0591117 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 3075.8959081835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.08D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.001194 0.000610 0.002054 Rot= 1.000000 -0.000633 0.000238 0.000166 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2255 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 586. Error on total polarization charges = 0.02162 SCF Done: E(RB3LYP) = -1795.81913008 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 0.005003774 0.001508300 -0.001602942 2 9 0.001392671 -0.000660106 0.005156206 3 9 -0.007621258 -0.001441243 -0.001435726 4 8 -0.004450042 -0.006906588 0.004147407 5 7 -0.010305218 0.006416186 0.010450156 6 7 -0.005211852 -0.001605104 0.001113237 7 7 -0.019821259 0.016771860 0.009999222 8 7 -0.000721628 0.011336204 -0.007876325 9 7 0.013388445 0.005048407 -0.006066614 10 6 -0.000765241 -0.002965501 -0.004022362 11 6 0.000939334 0.002235744 0.000944370 12 6 0.000946879 -0.006558482 0.001349632 13 6 0.002997784 0.000618876 0.005173295 14 6 0.000784905 0.004186622 0.002842487 15 6 -0.001262642 0.000317603 -0.006655834 16 6 0.010818433 0.004584889 -0.007363653 17 6 0.002504277 0.000225326 0.002080259 18 6 0.011659721 0.002747117 0.000946916 19 6 -0.013594320 -0.000156020 -0.012239272 20 6 0.000708245 0.001020121 -0.003774769 21 6 0.013484715 -0.032521832 0.009332512 22 6 -0.008360928 -0.002489705 0.002101063 23 6 0.007717222 -0.002045390 0.015022285 24 6 -0.008899928 -0.000245620 -0.006810912 25 6 0.014212316 0.009083393 -0.027381298 26 6 0.003553811 0.001103041 -0.001498522 27 6 -0.004160865 -0.004224766 0.012850062 28 6 0.002319607 0.002513391 -0.007666895 29 6 0.004638831 0.001312653 -0.000755215 30 6 -0.000079089 -0.000174407 0.004788116 31 6 -0.009908277 -0.005422117 0.005502378 32 1 -0.000448977 -0.001386950 0.001332438 33 1 0.000143811 0.000590008 0.000815497 34 1 0.000052452 -0.002720049 0.001537679 35 1 0.000331044 -0.000294556 -0.000252754 36 1 -0.003038604 -0.000460534 -0.001207151 37 1 0.000922409 -0.001891084 -0.000414217 38 1 -0.000410609 0.003075940 -0.000307869 39 1 0.000120258 0.000489261 -0.001727983 40 1 0.000688073 0.000189807 -0.000178249 41 1 0.001379760 0.000093274 0.001028295 42 1 0.000453529 -0.003241001 0.002249782 43 1 -0.003074619 -0.000548253 -0.000424824 44 1 -0.000191043 0.002492570 -0.001964065 45 1 0.002562053 0.000064959 0.001225271 46 1 -0.001515529 -0.000105008 -0.000731567 47 1 -0.000618269 0.000167873 -0.001051671 48 1 0.000735840 -0.000129108 0.001422123 ------------------------------------------------------------------- Cartesian Forces: Max 0.032521832 RMS 0.006471042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030019507 RMS 0.004326649 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 18 19 17 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 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 -0.99013. Iteration 1 RMS(Cart)= 0.04445556 RMS(Int)= 0.00049246 Iteration 2 RMS(Cart)= 0.00097689 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32565 -0.00140 0.00508 0.00000 0.00508 3.33074 R2 3.28124 -0.00523 -0.02817 0.00000 -0.02817 3.25307 R3 2.56324 0.00537 0.01598 0.00000 0.01598 2.57922 R4 2.54174 0.00788 0.02246 0.00000 0.02246 2.56420 R5 2.70062 -0.00679 -0.01907 0.00000 -0.01907 2.68154 R6 1.83457 0.00311 0.00709 0.00000 0.00709 1.84166 R7 2.55944 0.01287 0.01267 0.00000 0.01267 2.57212 R8 2.72690 0.01128 0.03183 0.00000 0.03183 2.75872 R9 2.58825 -0.01890 -0.04588 0.00000 -0.04588 2.54237 R10 2.45946 -0.00088 -0.00778 0.00000 -0.00778 2.45168 R11 2.58890 0.00811 0.02501 0.00000 0.02501 2.61391 R12 2.52742 -0.01140 -0.02558 0.00000 -0.02558 2.50183 R13 2.45640 0.03002 0.04965 0.00000 0.04965 2.50604 R14 2.54174 0.00906 0.02465 0.00000 0.02465 2.56638 R15 2.17439 0.01547 0.01196 0.00000 0.01196 2.18636 R16 2.98129 -0.00182 -0.00999 0.00000 -0.00999 2.97131 R17 2.94051 -0.00021 -0.00420 0.00000 -0.00420 2.93631 R18 2.94230 -0.00772 -0.02468 0.00000 -0.02468 2.91762 R19 2.91471 -0.00179 -0.00614 0.00000 -0.00614 2.90857 R20 2.86370 -0.00069 -0.00576 0.00000 -0.00576 2.85794 R21 2.05654 0.00176 0.00553 0.00000 0.00553 2.06207 R22 2.05965 0.00035 0.00057 0.00000 0.00057 2.06022 R23 2.04987 0.00225 0.00538 0.00000 0.00538 2.05525 R24 2.65852 -0.00522 -0.02111 0.00000 -0.02111 2.63741 R25 2.63738 -0.00110 0.00670 0.00000 0.00670 2.64408 R26 2.05698 0.00027 0.00130 0.00000 0.00130 2.05828 R27 2.05297 0.00330 0.00944 0.00000 0.00944 2.06241 R28 2.05787 0.00185 0.00557 0.00000 0.00557 2.06344 R29 2.59037 0.00992 0.02707 0.00000 0.02707 2.61744 R30 2.63565 0.00112 -0.00322 0.00000 -0.00322 2.63244 R31 2.04014 0.00144 0.00307 0.00000 0.00307 2.04321 R32 2.59065 0.00274 0.00363 0.00000 0.00363 2.59428 R33 2.79433 0.00128 -0.00885 0.00000 -0.00885 2.78547 R34 2.65136 -0.01119 -0.03472 0.00000 -0.03472 2.61664 R35 2.04616 -0.00062 -0.00197 0.00000 -0.00197 2.04418 R36 2.60009 0.00473 0.01479 0.00000 0.01479 2.61489 R37 2.04944 -0.00141 -0.00430 0.00000 -0.00430 2.04515 R38 2.03268 0.00284 0.00615 0.00000 0.00615 2.03883 R39 2.04106 -0.00233 -0.00375 0.00000 -0.00375 2.03732 R40 2.63939 0.00786 0.01698 0.00000 0.01698 2.65637 R41 2.67522 -0.00917 -0.02060 0.00000 -0.02060 2.65462 R42 2.03346 0.00316 0.00607 0.00000 0.00607 2.03953 R43 2.61157 0.00435 0.00671 0.00000 0.00671 2.61828 R44 2.04020 0.00095 0.00558 0.00000 0.00558 2.04578 R45 2.60624 0.00728 0.01514 0.00000 0.01513 2.62137 R46 2.03921 0.00166 0.00436 0.00000 0.00436 2.04357 R47 2.67085 -0.00794 -0.01668 0.00000 -0.01668 2.65417 R48 2.04869 -0.00112 -0.00265 0.00000 -0.00265 2.04604 R49 2.65472 -0.00156 -0.00387 0.00000 -0.00387 2.65086 R50 2.05003 -0.00135 -0.00372 0.00000 -0.00372 2.04631 R51 2.69123 0.00321 0.00723 0.00000 0.00723 2.69846 A1 1.55375 0.00317 0.00522 0.00000 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0.00000 -0.00950 1.86196 A21 1.96344 0.00209 -0.00229 0.00000 -0.00229 1.96115 A22 1.89406 -0.00100 -0.00788 0.00000 -0.00788 1.88618 A23 1.86618 0.00065 0.00546 0.00000 0.00546 1.87164 A24 1.88100 0.00082 0.01671 0.00000 0.01671 1.89771 A25 1.95427 -0.00259 -0.00973 0.00000 -0.00973 1.94454 A26 1.90365 -0.00001 -0.00265 0.00000 -0.00265 1.90100 A27 2.14125 0.00181 0.01021 0.00000 0.01021 2.15147 A28 2.11406 -0.00153 -0.00487 0.00000 -0.00487 2.10919 A29 2.02782 -0.00028 -0.00533 0.00000 -0.00533 2.02250 A30 1.93111 0.00024 0.00325 0.00000 0.00325 1.93435 A31 1.93439 -0.00051 -0.00187 0.00000 -0.00187 1.93252 A32 1.90113 0.00150 0.01282 0.00000 0.01282 1.91395 A33 1.90216 0.00000 -0.00306 0.00000 -0.00306 1.89909 A34 1.90327 -0.00089 -0.00831 0.00000 -0.00831 1.89496 A35 1.89111 -0.00036 -0.00317 0.00000 -0.00317 1.88794 A36 1.98468 -0.00240 -0.00771 0.00000 -0.00771 1.97697 A37 2.13377 -0.00511 -0.03339 0.00000 -0.03339 2.10038 A38 2.16411 0.00751 0.04108 0.00000 0.04108 2.20518 A39 2.08192 0.00001 0.00321 0.00000 0.00321 2.08513 A40 2.04270 -0.00049 -0.01024 0.00000 -0.01024 2.03246 A41 2.15857 0.00048 0.00702 0.00000 0.00702 2.16560 A42 2.13674 -0.00053 -0.00065 0.00000 -0.00065 2.13609 A43 2.05402 0.00136 0.01076 0.00000 0.01076 2.06478 A44 2.09240 -0.00084 -0.01012 0.00000 -0.01012 2.08228 A45 2.01658 -0.00542 -0.02059 0.00000 -0.02059 1.99599 A46 2.09719 -0.00452 -0.01448 0.00000 -0.01448 2.08271 A47 2.16941 0.00993 0.03507 0.00000 0.03507 2.20449 A48 2.04571 0.00017 -0.00293 0.00000 -0.00293 2.04278 A49 2.12279 -0.00048 -0.01015 0.00000 -0.01015 2.11265 A50 2.11468 0.00031 0.01308 0.00000 0.01308 2.12776 A51 2.06298 0.00069 0.00090 0.00000 0.00090 2.06388 A52 2.12724 -0.00135 -0.00872 0.00000 -0.00872 2.11852 A53 2.09296 0.00066 0.00782 0.00000 0.00782 2.10079 A54 1.93760 -0.00609 -0.01167 0.00000 -0.01167 1.92593 A55 2.14769 0.00023 -0.00063 0.00000 -0.00063 2.14706 A56 2.19789 0.00586 0.01229 0.00000 0.01229 2.21018 A57 1.91304 0.00184 0.01414 0.00000 0.01414 1.92717 A58 2.11630 -0.00308 -0.01496 0.00000 -0.01496 2.10134 A59 2.25383 0.00125 0.00084 0.00000 0.00084 2.25467 A60 2.06194 -0.00011 0.00369 0.00000 0.00369 2.06562 A61 2.08670 0.00064 -0.00467 0.00000 -0.00467 2.08203 A62 2.13455 -0.00053 0.00099 0.00000 0.00099 2.13553 A63 2.08363 0.01299 0.03810 0.00000 0.03810 2.12173 A64 2.11022 -0.00698 -0.01602 0.00000 -0.01602 2.09420 A65 2.08934 -0.00601 -0.02208 0.00000 -0.02208 2.06726 A66 2.03807 -0.01942 -0.04156 0.00000 -0.04156 1.99650 A67 2.09837 0.01007 0.02879 0.00000 0.02879 2.12716 A68 2.14675 0.00934 0.01277 0.00000 0.01277 2.15952 A69 2.10641 0.00184 0.00614 0.00000 0.00614 2.11256 A70 2.08806 0.00181 0.01414 0.00000 0.01414 2.10220 A71 2.08871 -0.00365 -0.02029 0.00000 -0.02029 2.06842 A72 2.09840 0.00281 0.01390 0.00000 0.01390 2.11230 A73 2.08186 -0.00171 -0.00290 0.00000 -0.00290 2.07897 A74 2.10292 -0.00110 -0.01100 0.00000 -0.01100 2.09192 A75 2.08127 0.00231 0.01163 0.00000 0.01163 2.09289 A76 2.10521 -0.00063 -0.00864 0.00000 -0.00864 2.09658 A77 2.09670 -0.00168 -0.00299 0.00000 -0.00299 2.09371 A78 2.08721 0.00237 0.00570 0.00000 0.00570 2.09291 A79 2.09745 -0.00029 -0.00029 0.00000 -0.00029 2.09716 A80 2.09853 -0.00209 -0.00542 0.00000 -0.00542 2.09311 A81 2.10375 -0.00333 -0.01530 0.00000 -0.01530 2.08845 A82 2.08780 0.00130 0.00904 0.00000 0.00904 2.09683 A83 2.09164 0.00203 0.00626 0.00000 0.00626 2.09790 A84 3.12041 0.00196 0.02139 0.00000 0.02139 3.14180 A85 3.17261 -0.00217 -0.03247 0.00000 -0.03247 3.14013 D1 0.01142 -0.00005 -0.00218 0.00000 -0.00218 0.00924 D2 3.11632 0.00005 -0.00207 0.00000 -0.00207 3.11424 D3 -0.00764 0.00008 0.00273 0.00000 0.00273 -0.00491 D4 3.13935 -0.00002 -0.00130 0.00000 -0.00130 3.13804 D5 -2.77630 -0.00054 0.00199 0.00000 0.00199 -2.77431 D6 -0.70930 0.00124 0.01526 0.00000 0.01526 -0.69405 D7 1.43424 -0.00063 -0.00196 0.00000 -0.00196 1.43228 D8 3.13682 0.00025 0.00593 0.00000 0.00593 -3.14044 D9 -0.01218 0.00029 0.00910 0.00000 0.00910 -0.00308 D10 -1.00240 -0.00127 -0.00343 0.00000 -0.00343 -1.00583 D11 1.07726 0.00038 0.01073 0.00000 0.01073 1.08800 D12 3.12845 0.00020 0.00645 0.00000 0.00645 3.13490 D13 2.14846 -0.00135 -0.00746 0.00000 -0.00746 2.14100 D14 -2.05506 0.00030 0.00670 0.00000 0.00670 -2.04836 D15 -0.00387 0.00012 0.00242 0.00000 0.00242 -0.00146 D16 0.01168 -0.00071 -0.01229 0.00000 -0.01229 -0.00061 D17 -3.13190 -0.00019 -0.00543 0.00000 -0.00543 -3.13732 D18 -3.13845 -0.00058 -0.00852 0.00000 -0.00852 3.13621 D19 0.00116 -0.00006 -0.00166 0.00000 -0.00166 -0.00050 D20 -0.01179 -0.00001 0.00093 0.00000 0.00093 -0.01086 D21 -3.11595 0.00020 0.00271 0.00000 0.00271 -3.11325 D22 0.00573 0.00010 0.00136 0.00000 0.00136 0.00708 D23 -3.13549 0.00004 -0.00033 0.00000 -0.00033 -3.13581 D24 0.00983 -0.00018 -0.00395 0.00000 -0.00395 0.00588 D25 -3.13458 -0.00024 -0.00425 0.00000 -0.00425 -3.13883 D26 -0.00514 0.00046 0.00907 0.00000 0.00906 0.00392 D27 3.13851 -0.00008 0.00191 0.00000 0.00191 3.14042 D28 -0.00322 -0.00018 -0.00305 0.00000 -0.00305 -0.00627 D29 3.14128 -0.00011 -0.00277 0.00000 -0.00277 3.13851 D30 -0.92130 0.00076 0.00135 0.00000 0.00135 -0.91995 D31 1.25977 0.00129 0.00849 0.00000 0.00849 1.26826 D32 -2.98277 0.00146 0.00899 0.00000 0.00899 -2.97378 D33 -2.97738 -0.00145 -0.01023 0.00000 -0.01023 -2.98761 D34 -0.79631 -0.00092 -0.00309 0.00000 -0.00309 -0.79940 D35 1.24434 -0.00075 -0.00259 0.00000 -0.00259 1.24175 D36 1.17095 -0.00053 -0.00372 0.00000 -0.00372 1.16723 D37 -2.93116 -0.00000 0.00342 0.00000 0.00342 -2.92774 D38 -0.89052 0.00017 0.00392 0.00000 0.00392 -0.88660 D39 1.14596 -0.00023 -0.00533 0.00000 -0.00533 1.14062 D40 -0.94131 -0.00080 -0.00519 0.00000 -0.00519 -0.94650 D41 -3.03491 0.00024 -0.00682 0.00000 -0.00682 -3.04173 D42 -3.09519 0.00018 0.00104 0.00000 0.00104 -3.09415 D43 1.10073 -0.00038 0.00118 0.00000 0.00118 1.10191 D44 -0.99287 0.00065 -0.00045 0.00000 -0.00045 -0.99332 D45 -0.98813 0.00113 0.00751 0.00000 0.00751 -0.98062 D46 -3.07540 0.00056 0.00766 0.00000 0.00766 -3.06774 D47 1.11419 0.00160 0.00602 0.00000 0.00602 1.12021 D48 -3.10705 -0.00026 0.00324 0.00000 0.00324 -3.10381 D49 0.04558 -0.00035 0.00178 0.00000 0.00179 0.04737 D50 1.12026 0.00101 0.00535 0.00000 0.00535 1.12561 D51 -2.01029 0.00092 0.00389 0.00000 0.00389 -2.00640 D52 -0.99364 0.00002 -0.00224 0.00000 -0.00224 -0.99587 D53 2.15900 -0.00007 -0.00369 0.00000 -0.00369 2.15530 D54 1.12690 0.00066 0.00178 0.00000 0.00178 1.12868 D55 -0.98529 0.00084 0.00472 0.00000 0.00472 -0.98057 D56 -3.06430 0.00066 0.00169 0.00000 0.00169 -3.06261 D57 -1.08498 -0.00080 -0.00736 0.00000 -0.00736 -1.09234 D58 3.08602 -0.00062 -0.00442 0.00000 -0.00442 3.08160 D59 1.00700 -0.00080 -0.00745 0.00000 -0.00745 0.99955 D60 -3.12269 -0.00005 0.00172 0.00000 0.00172 -3.12097 D61 1.04830 0.00013 0.00466 0.00000 0.00466 1.05296 D62 -1.03071 -0.00005 0.00163 0.00000 0.00163 -1.02908 D63 1.91489 0.00099 0.00907 0.00000 0.00907 1.92397 D64 -1.26722 0.00086 0.00787 0.00000 0.00787 -1.25936 D65 -2.15957 -0.00068 0.00292 0.00000 0.00292 -2.15665 D66 0.94150 -0.00081 0.00172 0.00000 0.00172 0.94321 D67 -0.10951 -0.00036 -0.00277 0.00000 -0.00277 -0.11228 D68 2.99156 -0.00049 -0.00397 0.00000 -0.00397 2.98758 D69 0.00635 0.00016 0.00011 0.00000 0.00011 0.00645 D70 -3.13405 0.00000 -0.00176 0.00000 -0.00176 -3.13581 D71 3.13741 0.00024 0.00149 0.00000 0.00149 3.13890 D72 -0.00299 0.00008 -0.00038 0.00000 -0.00038 -0.00337 D73 3.13487 -0.00003 0.00085 0.00000 0.00085 3.13572 D74 0.00157 0.00003 0.00167 0.00000 0.00167 0.00325 D75 0.00363 -0.00012 -0.00060 0.00000 -0.00060 0.00303 D76 -3.12966 -0.00007 0.00022 0.00000 0.00022 -3.12944 D77 -3.13982 -0.00015 -0.00077 0.00000 -0.00077 -3.14059 D78 0.00267 -0.00013 -0.00124 0.00000 -0.00124 0.00142 D79 0.00060 0.00001 0.00105 0.00000 0.00105 0.00165 D80 -3.14010 0.00003 0.00058 0.00000 0.00058 -3.13952 D81 -0.00189 0.00008 0.00081 0.00000 0.00081 -0.00108 D82 -3.14022 0.00003 -0.00013 0.00000 -0.00013 -3.14035 D83 3.13122 0.00003 0.00008 0.00000 0.00008 3.13130 D84 -0.00711 -0.00002 -0.00086 0.00000 -0.00086 -0.00797 D85 0.00298 -0.00012 -0.00290 0.00000 -0.00290 0.00008 D86 3.13862 -0.00003 0.00153 0.00000 0.00153 3.14015 D87 -3.13902 -0.00006 -0.00109 0.00000 -0.00109 -3.14010 D88 -0.00337 0.00003 0.00334 0.00000 0.00334 -0.00003 D89 -3.11324 0.00004 0.00897 0.00000 0.00897 -3.10427 D90 0.02803 0.00004 0.01007 0.00000 0.01007 0.03810 D91 0.02877 -0.00002 0.00708 0.00000 0.00708 0.03585 D92 -3.11315 -0.00003 0.00818 0.00000 0.00818 -3.10497 D93 3.14087 0.00003 0.00099 0.00000 0.00099 -3.14132 D94 0.00135 -0.00006 -0.00079 0.00000 -0.00079 0.00056 D95 -0.00161 0.00002 0.00145 0.00000 0.00145 -0.00015 D96 -3.14113 -0.00008 -0.00033 0.00000 -0.00033 -3.14146 D97 -3.14022 -0.00008 -0.00190 0.00000 -0.00190 3.14106 D98 -0.00073 0.00002 -0.00009 0.00000 -0.00009 -0.00082 D99 -0.00183 -0.00003 -0.00100 0.00000 -0.00100 -0.00283 D100 3.13767 0.00006 0.00081 0.00000 0.00081 3.13848 D101 3.14155 0.00002 0.00168 0.00000 0.00168 -3.13995 D102 -0.00035 0.00007 0.00498 0.00000 0.00498 0.00463 D103 0.00028 0.00002 0.00060 0.00000 0.00060 0.00088 D104 3.14156 0.00007 0.00390 0.00000 0.00390 -3.13772 D105 -3.14088 -0.00004 -0.00194 0.00000 -0.00194 3.14037 D106 -0.00093 0.00001 -0.00010 0.00000 -0.00010 -0.00102 D107 0.00039 -0.00004 -0.00087 0.00000 -0.00087 -0.00048 D108 3.14034 0.00001 0.00097 0.00000 0.00097 3.14132 D109 -0.00003 -0.00004 -0.00058 0.00000 -0.00058 -0.00061 D110 -3.14152 0.00002 0.00057 0.00000 0.00057 -3.14095 D111 -3.14131 -0.00009 -0.00383 0.00000 -0.00383 3.13805 D112 0.00039 -0.00003 -0.00267 0.00000 -0.00267 -0.00229 D113 -0.00129 0.00007 0.00110 0.00000 0.00110 -0.00018 D114 3.14113 0.00002 0.00101 0.00000 0.00101 -3.14104 D115 -3.14122 0.00002 -0.00076 0.00000 -0.00076 3.14120 D116 0.00119 -0.00003 -0.00085 0.00000 -0.00085 0.00034 D117 -0.00089 0.00008 0.00082 0.00000 0.00082 -0.00007 D118 3.13986 0.00012 0.00127 0.00000 0.00127 3.14113 D119 3.14061 0.00001 -0.00034 0.00000 -0.00034 3.14027 D120 -0.00183 0.00005 0.00011 0.00000 0.00011 -0.00172 D121 0.00155 -0.00009 -0.00108 0.00000 -0.00108 0.00046 D122 -3.13920 -0.00013 -0.00154 0.00000 -0.00154 -3.14074 D123 -3.14087 -0.00004 -0.00099 0.00000 -0.00099 3.14132 D124 0.00156 -0.00008 -0.00144 0.00000 -0.00144 0.00012 Item Value Threshold Converged? Maximum Force 0.030020 0.000450 NO RMS Force 0.004327 0.000300 NO Maximum Displacement 0.219184 0.001800 NO RMS Displacement 0.044365 0.001200 NO Predicted change in Energy=-4.311684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749301 -1.719554 2.546496 2 9 0 -3.577988 -1.149648 1.748899 3 9 0 -7.064317 -1.192698 -1.390972 4 8 0 -0.921918 0.300762 -1.308249 5 7 0 -2.137616 2.079489 0.712254 6 7 0 1.560812 -1.012761 0.214425 7 7 0 -1.824601 2.807213 -0.394564 8 7 0 -3.445137 3.838591 0.785362 9 7 0 8.714872 0.916029 -1.612770 10 6 0 -1.588885 -0.202528 -0.161319 11 6 0 -0.888942 -1.555646 0.227815 12 6 0 -1.448931 0.824093 0.996627 13 6 0 -3.075832 -0.468928 -0.480318 14 6 0 -0.813498 -2.522127 -0.967680 15 6 0 0.482533 -1.374154 0.838833 16 6 0 -3.992229 -0.926434 0.467715 17 6 0 -3.579957 -0.268637 -1.770072 18 6 0 2.667082 -0.970702 1.043698 19 6 0 -5.327584 -1.177126 0.198527 20 6 0 -4.913713 -0.505344 -2.095011 21 6 0 -3.105382 2.713209 1.399149 22 6 0 2.412503 -1.323504 2.345773 23 6 0 -5.760762 -0.955902 -1.097896 24 6 0 3.971867 -0.570130 0.487118 25 6 0 -2.638042 3.848060 -0.306823 26 6 0 5.134879 -0.553852 1.276486 27 6 0 4.073473 -0.191815 -0.861924 28 6 0 6.355504 -0.173543 0.742503 29 6 0 5.290191 0.190350 -1.407627 30 6 0 6.442601 0.202664 -0.607895 31 6 0 7.698043 0.596008 -1.163077 32 1 0 -1.515691 -2.012989 0.995109 33 1 0 -0.391309 1.044286 1.143361 34 1 0 -1.860023 0.434080 1.924930 35 1 0 -0.178791 -2.116341 -1.754336 36 1 0 -1.807706 -2.707174 -1.378072 37 1 0 -0.396275 -3.477260 -0.642185 38 1 0 -1.095601 1.257962 -1.366396 39 1 0 -2.900946 0.074527 -2.538328 40 1 0 -5.996086 -1.529597 0.972492 41 1 0 -5.286115 -0.345977 -3.098591 42 1 0 -3.519348 2.331552 2.319476 43 1 0 3.090285 -1.374558 3.182618 44 1 0 -2.643543 4.631320 -1.049320 45 1 0 5.094366 -0.842633 2.319054 46 1 0 3.185584 -0.200626 -1.479192 47 1 0 7.242126 -0.167003 1.363904 48 1 0 5.352344 0.479814 -2.449230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436934 0.000000 3 F 8.765493 4.692029 0.000000 4 O 4.661943 4.301692 6.321894 0.000000 5 N 5.111894 3.684648 6.277193 2.953680 0.000000 6 N 2.568396 5.364756 8.775108 3.194969 4.846464 7 N 5.980504 4.829653 6.666839 2.816372 1.361105 8 N 7.182470 5.082183 6.568772 4.823492 2.193034 9 N 9.364620 12.910547 15.921015 9.661211 11.159563 10 C 3.885968 2.915904 5.698494 1.419012 2.504363 11 C 2.843763 3.116007 6.394330 2.409737 3.874026 12 C 3.701954 2.999075 6.426557 2.421585 1.459854 13 C 5.035605 2.384313 4.154654 2.432538 2.965958 14 C 3.928855 4.111679 6.404631 2.845426 5.074479 15 C 1.762550 4.167308 7.871461 3.063950 4.336917 16 C 5.237603 1.364864 3.600464 3.753248 3.540475 17 C 6.283343 3.627581 3.624689 2.757294 3.708906 18 C 2.548934 6.287307 10.033794 4.475399 5.700758 19 C 6.537256 2.337839 2.354356 4.885123 4.587521 20 C 7.422104 4.120065 2.365000 4.147678 4.718985 21 C 5.985347 3.907345 6.222061 4.232898 1.345362 22 C 1.721449 6.022663 10.187762 5.206580 5.912049 23 C 7.499712 3.592531 1.356917 5.003785 5.061366 24 C 3.993388 7.676473 11.212144 5.284972 6.663103 25 C 7.114341 5.485123 6.795331 4.065865 2.101615 26 C 4.712227 8.745981 12.503753 6.640482 7.755129 27 C 5.000143 8.141173 11.195179 5.039422 6.798124 28 C 6.088847 10.031943 13.626518 7.575712 8.786931 29 C 6.316843 9.508094 12.431692 6.213884 7.952047 30 C 6.786661 10.382457 13.601363 7.398395 8.881744 31 C 8.210223 11.776068 14.872077 8.626237 10.122142 32 H 2.760995 2.359369 6.095368 3.318354 4.149117 33 H 3.302816 3.915986 7.480373 2.616250 2.075352 34 H 3.439921 2.343199 6.381715 3.369164 2.062768 35 H 4.417686 4.976112 6.956696 2.567805 5.246527 36 H 4.787056 3.916341 5.470445 3.136427 5.233588 37 H 3.817009 4.610678 7.088208 3.872131 5.978648 38 H 5.251666 4.654449 6.452279 0.974565 2.466068 39 H 6.511411 4.509690 4.500660 2.341117 3.894718 40 H 6.929201 2.567950 2.615450 5.856550 5.289709 41 H 8.377349 5.202091 2.606703 4.761283 5.506222 42 H 5.889343 3.528137 6.225317 4.902157 2.134452 43 H 2.450281 6.824367 11.138525 6.250788 6.735286 44 H 8.048285 6.490209 7.319778 4.667415 3.141806 45 H 4.438503 8.696496 12.716934 7.117609 7.963803 46 H 4.944571 7.554278 10.298178 4.141519 6.191754 47 H 6.779802 10.871462 14.605332 8.602954 9.667002 48 H 7.140203 10.001513 12.573411 6.379675 8.285737 6 7 8 9 10 6 N 0.000000 7 N 5.140437 0.000000 8 N 6.994363 2.254352 0.000000 9 N 7.631477 10.776877 12.734136 0.000000 10 C 3.273874 3.027954 4.546704 10.465433 0.000000 11 C 2.509222 4.505258 5.995230 10.086138 1.572347 12 C 3.611706 2.451388 3.621694 10.493821 1.553826 13 C 4.719839 3.507996 4.504781 11.925655 1.543937 14 C 3.051705 5.454600 7.103339 10.150216 2.575264 15 C 1.297372 4.932339 6.527033 8.889696 2.581431 16 C 5.559485 4.402528 4.806836 13.007440 2.587622 17 C 5.560526 3.799230 4.839188 12.352772 2.560630 18 C 1.383220 6.042885 7.781726 6.869668 4.489478 19 C 6.890374 5.338314 5.389378 14.312674 3.880361 20 C 6.892782 4.838096 5.415075 13.710988 3.858153 21 C 6.087675 2.206047 1.326142 12.329636 3.638179 22 C 2.316157 6.521144 7.962038 7.772092 4.853164 23 C 7.438471 5.490817 5.647649 14.605245 4.341578 24 C 2.466470 6.766303 8.633523 5.395766 5.610487 25 C 6.444350 1.323913 1.358072 11.797921 4.186784 26 C 3.756664 7.907182 9.651499 4.829565 6.884745 27 C 2.854111 6.633240 8.688338 4.830493 5.705547 28 C 4.896144 8.780202 10.590166 3.507291 7.995690 29 C 4.241085 7.648172 9.717243 3.506726 7.002094 30 C 5.097581 8.670399 10.626782 2.584933 8.054091 31 C 6.492400 9.806161 11.767804 1.156970 9.374871 32 H 3.327881 5.026028 6.165042 10.956486 2.149524 33 H 2.984148 2.743619 4.154776 9.515000 2.165854 34 H 4.089167 3.318594 3.924525 11.161362 2.198004 35 H 2.849584 5.366475 7.251227 9.397475 2.861599 36 H 4.093164 5.601431 7.085807 11.131366 2.793138 37 H 3.261552 6.449499 8.053268 10.161496 3.518156 38 H 3.835584 1.968776 4.100004 9.819521 1.956673 39 H 5.354169 3.636181 5.050865 11.682979 2.729182 40 H 7.612390 6.170741 5.946411 15.135288 4.740260 41 H 7.635515 5.407075 5.998742 14.136052 4.724157 42 H 6.436124 3.234878 2.151785 12.928356 4.037647 43 H 3.358624 7.378315 8.696867 7.738121 5.869429 44 H 7.150476 2.103982 2.153376 11.963881 5.026622 45 H 4.116359 8.279928 9.858457 5.626740 7.157362 46 H 2.483504 5.943523 8.087641 5.642497 4.953014 47 H 5.857811 9.702768 11.427908 3.493212 8.961826 48 H 4.868116 7.819653 9.956889 3.492355 7.340353 11 12 13 14 15 11 C 0.000000 12 C 2.562776 0.000000 13 C 2.542616 2.549525 0.000000 14 C 1.539151 3.931853 3.093752 0.000000 15 C 1.512358 2.930485 3.901481 2.502205 0.000000 16 C 3.175508 3.132485 1.395658 3.835483 4.512392 17 C 3.590196 3.659229 1.399187 3.657232 4.953017 18 C 3.695015 4.490553 5.962840 4.308944 2.230918 19 C 4.454848 4.436867 2.456168 4.852426 5.848613 20 C 4.764183 4.830150 2.446706 4.706385 6.203366 21 C 4.950531 2.544526 3.695845 6.185738 5.467507 22 C 3.929272 4.619853 6.232087 4.777316 2.449126 23 C 5.084469 5.113443 2.797748 5.190899 6.550159 24 C 4.966483 5.620365 7.114509 5.369027 3.598001 25 C 5.704842 3.501048 4.342597 6.659202 6.190479 26 C 6.195944 6.732281 8.396984 6.655342 4.744339 27 C 5.260526 5.914662 7.164843 5.415167 4.145522 28 C 7.393045 7.872043 9.514864 7.735319 5.995209 29 C 6.626074 7.183163 8.443038 6.693737 5.532434 30 C 7.585617 8.076938 9.542949 7.759182 6.332597 31 C 8.961055 9.401248 10.847886 9.066823 7.742917 32 H 1.091200 2.837868 2.644816 2.145889 2.103671 33 H 2.800984 1.090220 3.483219 4.165819 2.589439 34 H 2.789661 1.087592 2.842329 4.266330 3.152283 35 H 2.178902 4.222228 3.567903 1.089194 2.777178 36 H 2.179223 4.270569 2.724674 1.091381 3.454968 37 H 2.166153 4.721804 4.031909 1.091925 2.718229 38 H 3.240464 2.428366 2.772832 3.811513 3.779097 39 H 3.789086 3.894368 2.135728 3.683340 4.995180 40 H 5.161215 5.120260 3.429805 5.622153 6.481862 41 H 5.644768 5.732701 3.428677 5.411166 7.059587 42 H 5.138521 2.882532 3.984752 6.456410 5.651515 43 H 4.959627 5.497008 7.228987 5.812178 3.506237 44 H 6.556542 4.484191 5.150065 7.384276 7.028740 45 H 6.378216 6.880517 8.644552 6.966073 4.872635 46 H 4.620792 5.353359 6.346264 4.652276 3.749252 47 H 8.326662 8.755092 10.485827 8.710682 6.886582 48 H 7.089663 7.632155 8.706944 7.016000 6.161462 16 17 18 19 20 16 C 0.000000 17 C 2.368619 0.000000 18 C 6.684321 6.887358 0.000000 19 C 1.385092 2.784768 8.041866 0.000000 20 C 2.755724 1.393026 8.218060 2.425469 0.000000 21 C 3.860190 4.377281 6.857032 4.638359 5.083139 22 C 6.686207 7.345917 1.372836 8.033743 8.606009 23 C 2.362142 2.383288 8.695700 1.384665 1.383739 24 C 7.972086 7.887703 1.474009 9.323707 9.253385 25 C 5.022899 4.469395 7.293059 5.722019 5.227659 26 C 9.170443 9.236408 2.513558 10.536299 10.599224 27 C 8.207506 7.707505 2.493190 9.511849 9.076802 28 C 10.378725 10.248681 3.785583 11.738723 11.625697 29 C 9.535588 8.889407 3.773293 10.825288 10.250666 30 C 10.550710 10.100715 4.284750 11.878189 11.475132 31 C 11.901251 11.327371 5.712705 13.216085 12.694009 32 H 2.755356 3.866547 4.310953 3.982931 4.834087 33 H 4.160152 4.514348 3.663860 5.494924 5.774128 34 H 2.919037 4.135822 4.821273 4.195286 5.134926 35 H 4.571182 3.870683 4.152165 5.586221 5.013069 36 H 3.368992 3.039902 5.376247 4.149247 3.874189 37 H 4.546370 4.658672 4.302230 5.505926 5.599129 38 H 4.065219 2.943719 4.993324 5.127213 4.268268 39 H 3.350987 1.081219 6.702712 3.865952 2.141031 40 H 2.152684 3.866440 8.681470 1.081736 3.410308 41 H 3.837918 2.163775 8.989004 3.400517 1.082245 42 H 3.777182 4.846551 7.127721 4.480955 5.429543 43 H 7.598257 8.381189 2.217471 8.933324 9.626676 44 H 5.916838 5.040429 7.997882 6.519144 5.712482 45 H 9.273656 9.606992 2.744930 10.640750 10.943463 46 H 7.472500 6.772133 2.688277 8.731685 8.128389 47 H 11.295602 11.267192 4.656124 12.663967 12.642903 48 H 9.889749 8.989295 4.638445 11.127305 10.319299 21 22 23 24 25 21 C 0.000000 22 C 6.902044 0.000000 23 C 5.171909 8.876725 0.000000 24 C 7.854908 2.540430 9.868392 0.000000 25 C 2.101579 7.699957 5.784049 7.990096 0.000000 26 C 8.865136 3.024412 11.158598 1.405689 9.072044 27 C 8.067688 3.785348 9.866696 1.404764 7.853226 28 C 9.913269 4.409098 12.280189 2.429862 9.907484 29 C 9.204806 4.965969 11.114557 2.430302 8.800425 30 C 10.074475 5.224464 12.268025 2.810834 9.789669 31 C 11.303165 6.628233 13.548140 4.238798 10.869391 32 H 5.002730 4.210747 4.849611 5.696770 6.107912 33 H 3.196393 3.861811 6.152642 4.698329 3.874530 34 H 2.649867 4.639040 5.126918 6.089884 4.152263 35 H 6.467918 4.914701 5.738983 4.964157 6.611905 36 H 6.227155 5.795837 4.332678 6.438117 6.693886 37 H 7.058910 4.632039 5.944968 5.367252 7.668005 38 H 3.715536 5.722845 5.170784 5.697076 3.195376 39 H 4.744276 7.351304 3.363804 7.536874 4.391842 40 H 5.151660 8.522485 2.161252 10.025780 6.467789 41 H 5.860366 9.479736 2.144780 9.930650 5.691767 42 H 1.078903 6.967566 5.244971 8.239879 3.158155 43 H 7.633930 1.078102 9.840685 2.947882 8.500921 44 H 3.144431 8.517640 6.398160 8.554495 1.079272 45 H 8.984771 2.724764 11.380781 2.165699 9.417428 46 H 7.506767 4.060648 8.986264 2.149686 7.188944 47 H 10.740940 5.062294 13.257372 3.409671 10.794896 48 H 9.556736 5.906494 11.286651 3.410314 8.932035 26 27 28 29 30 26 C 0.000000 27 C 2.414632 0.000000 28 C 1.385532 2.789656 0.000000 29 C 2.789700 1.387171 2.427008 0.000000 30 C 2.415232 2.415142 1.404525 1.402773 0.000000 31 C 3.720679 3.721406 2.454761 2.454000 1.427964 32 H 6.814568 6.164739 8.087217 7.546382 8.415055 33 H 5.754174 5.048108 6.867553 6.286190 7.104755 34 H 7.094022 6.585187 8.322394 7.892459 8.683451 35 H 6.313663 4.752047 7.259868 5.945654 7.108793 36 H 7.738408 6.417297 8.806482 7.666594 8.782248 37 H 6.543796 5.551674 7.643195 6.809784 7.766160 38 H 7.006167 5.392186 7.875000 6.474553 7.649410 39 H 8.917519 7.178008 9.823811 8.269621 9.541743 40 H 11.177785 10.322343 12.427935 11.662043 12.657776 41 H 11.304054 9.624362 12.260140 10.724051 12.002807 42 H 9.181995 8.610437 10.308979 9.802246 10.599155 43 H 2.913291 4.327107 4.249501 5.325305 5.300343 44 H 9.633236 8.271400 10.357615 9.099161 10.117602 45 H 1.082582 3.403587 2.126891 3.872151 3.387833 46 H 3.393859 1.081409 3.871053 2.141811 3.395579 47 H 2.144245 3.872375 1.082719 3.408686 2.159603 48 H 3.872559 2.146191 3.408865 1.082861 2.157774 31 32 33 34 35 31 C 0.000000 32 H 9.816187 0.000000 33 H 8.423670 3.260851 0.000000 34 H 10.045827 2.640318 1.772096 0.000000 35 H 8.351703 3.058992 4.293178 4.782070 0.000000 36 H 10.065609 2.489810 4.736798 4.558512 1.773139 37 H 9.076388 2.465343 4.861335 4.902165 1.770955 38 H 8.820867 4.056144 2.615447 3.477924 3.518090 39 H 10.700552 4.331493 4.559994 4.597116 3.581156 40 H 14.021698 4.506453 6.169895 4.676556 6.451417 41 H 13.161380 5.809769 6.624660 6.130446 5.570096 42 H 11.873085 4.964235 3.581191 2.551357 6.894855 43 H 6.633221 5.138852 4.704346 5.418348 5.967463 44 H 11.101581 7.042626 4.769404 5.203546 7.218239 45 H 4.579744 6.842179 5.919066 7.081586 6.783880 46 H 4.593129 5.613272 4.606708 6.119564 3.881326 47 H 2.678746 8.957848 7.732088 9.139211 8.282111 48 H 2.677685 8.077589 6.798153 8.435260 6.149500 36 37 38 39 40 36 H 0.000000 37 H 1.768248 0.000000 38 H 4.028589 4.841061 0.000000 39 H 3.206124 4.741723 2.456260 0.000000 40 H 4.945136 6.144791 6.103740 4.947622 0.000000 41 H 4.542551 6.304713 4.809733 2.485911 4.298690 42 H 6.479995 7.229614 4.540133 5.392109 4.780907 43 H 6.823933 5.586284 6.719027 8.409751 9.352584 44 H 7.393253 8.424075 3.725078 4.800808 7.299600 45 H 8.048841 6.771804 7.504048 9.400019 11.193001 46 H 5.588019 4.926117 4.524240 6.184119 9.595832 47 H 9.791341 8.563140 8.888350 10.870495 13.313907 48 H 7.910157 7.209054 6.584378 8.263715 12.022178 41 42 43 44 45 41 H 0.000000 42 H 6.296514 0.000000 43 H 10.520249 7.626763 0.000000 44 H 5.996348 4.171901 9.319692 0.000000 45 H 11.719724 9.179952 2.246114 10.059093 0.000000 46 H 8.626313 8.111592 4.808292 7.583615 4.299104 47 H 13.300479 11.088968 4.690810 11.250512 2.445744 48 H 10.690202 10.240918 6.346126 9.117509 4.954993 46 47 48 46 H 0.000000 47 H 4.953772 0.000000 48 H 2.469579 4.304607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701038 0.0616012 0.0586768 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 3073.0129410047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.16D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000087 -0.000040 -0.000058 Rot= 1.000000 0.000269 0.000096 0.000213 Ang= 0.04 deg. B after Tr= -0.001183 -0.000608 -0.002032 Rot= 1.000000 0.000626 -0.000236 -0.000164 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= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2425 749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1649 1000. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483102 A.U. after 6 cycles NFock= 6 Conv=0.83D-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 -0.000018980 0.000004121 -0.000045091 2 9 0.000014403 0.000000007 -0.000002097 3 9 -0.000006518 -0.000010469 0.000009038 4 8 0.000058183 -0.000025441 0.000028845 5 7 -0.000066967 -0.000070823 0.000063623 6 7 0.000001931 0.000016494 -0.000027039 7 7 -0.000017101 0.000122088 0.000036445 8 7 -0.000014227 0.000020064 -0.000074910 9 7 0.000115551 -0.000012932 -0.000035942 10 6 -0.000048649 0.000055237 -0.000023588 11 6 0.000001619 -0.000070825 -0.000013716 12 6 -0.000028342 0.000004443 0.000031799 13 6 -0.000008434 -0.000000772 -0.000043438 14 6 0.000026716 0.000018124 -0.000051229 15 6 -0.000010353 -0.000009375 0.000067536 16 6 -0.000003609 -0.000003964 0.000030093 17 6 0.000015761 -0.000010385 0.000016174 18 6 -0.000053354 -0.000036019 -0.000024213 19 6 0.000029527 -0.000004534 -0.000010297 20 6 0.000005675 0.000003684 0.000009439 21 6 0.000073675 -0.000099505 0.000054511 22 6 0.000056485 0.000011147 0.000043799 23 6 -0.000020900 0.000009321 -0.000005098 24 6 0.000026777 0.000029259 -0.000032401 25 6 0.000006853 0.000043204 -0.000056445 26 6 0.000028405 -0.000008054 0.000018359 27 6 -0.000033361 -0.000011708 0.000010722 28 6 0.000031240 0.000004070 -0.000023173 29 6 0.000031981 0.000002145 0.000003775 30 6 -0.000015129 -0.000044173 0.000030440 31 6 -0.000120853 0.000058909 0.000032372 32 1 -0.000016993 0.000030601 0.000003830 33 1 0.000012499 -0.000029135 -0.000034428 34 1 0.000013733 0.000002373 0.000014555 35 1 0.000002862 0.000008280 0.000005920 36 1 -0.000005210 -0.000003129 0.000004041 37 1 -0.000006949 0.000002414 0.000016319 38 1 -0.000028448 0.000004423 -0.000005950 39 1 0.000017134 0.000007977 0.000011862 40 1 -0.000023584 0.000001065 -0.000020142 41 1 -0.000013278 -0.000003974 0.000005341 42 1 0.000011889 -0.000003186 0.000016799 43 1 -0.000000650 -0.000010908 -0.000014687 44 1 0.000012931 -0.000001595 -0.000015909 45 1 -0.000030581 0.000019337 -0.000001719 46 1 -0.000010281 -0.000007329 0.000008609 47 1 0.000005546 0.000001231 -0.000013808 48 1 0.000001373 -0.000001787 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122088 RMS 0.000033298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119343 RMS 0.000020782 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00041 0.00000 0.00001 0.00144 0.00321 Eigenvalues --- 0.00450 0.00622 0.00847 0.00991 0.01132 Eigenvalues --- 0.01324 0.01492 0.01609 0.01785 0.01883 Eigenvalues --- 0.02027 0.02048 0.02079 0.02111 0.02117 Eigenvalues --- 0.02142 0.02153 0.02161 0.02168 0.02183 Eigenvalues --- 0.02190 0.02230 0.02258 0.02275 0.02283 Eigenvalues --- 0.02343 0.02373 0.02456 0.02478 0.02702 Eigenvalues --- 0.02961 0.03398 0.04236 0.04660 0.04964 Eigenvalues --- 0.05416 0.05487 0.05632 0.06028 0.06473 Eigenvalues --- 0.06893 0.07388 0.07891 0.09509 0.12346 Eigenvalues --- 0.12712 0.14079 0.15152 0.15448 0.15645 Eigenvalues --- 0.15982 0.15999 0.16003 0.16008 0.16013 Eigenvalues --- 0.16033 0.16074 0.16103 0.16308 0.16911 Eigenvalues --- 0.17301 0.18097 0.18838 0.20248 0.20527 Eigenvalues --- 0.21344 0.22093 0.22504 0.22841 0.23190 Eigenvalues --- 0.23740 0.24055 0.24248 0.24489 0.24812 Eigenvalues --- 0.24952 0.25026 0.25285 0.25528 0.26016 Eigenvalues --- 0.26615 0.27288 0.28259 0.28993 0.30220 Eigenvalues --- 0.30884 0.31479 0.31801 0.32372 0.34216 Eigenvalues --- 0.34473 0.34667 0.34706 0.34887 0.35061 Eigenvalues --- 0.35188 0.35564 0.35638 0.35689 0.35755 Eigenvalues --- 0.35790 0.35816 0.36053 0.36085 0.36215 Eigenvalues --- 0.36469 0.37348 0.38898 0.40082 0.41270 Eigenvalues --- 0.41590 0.42225 0.42835 0.43694 0.44869 Eigenvalues --- 0.45698 0.46358 0.46547 0.46942 0.47552 Eigenvalues --- 0.47722 0.48469 0.49496 0.49871 0.50493 Eigenvalues --- 0.52377 0.53110 0.56376 0.57290 0.60811 Eigenvalues --- 0.93960 1.28022 3.21557 RFO step: Lambda=-4.10771379D-04 EMin=-4.05332455D-04 I= 1 Eig= -4.05D-04 Dot1= 2.83D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.83D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.42D-05. Quartic linear search produced a step of -0.02689. Iteration 1 RMS(Cart)= 0.11724815 RMS(Int)= 0.01386237 Iteration 2 RMS(Cart)= 0.05733678 RMS(Int)= 0.00151789 Iteration 3 RMS(Cart)= 0.00260449 RMS(Int)= 0.00002890 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00002881 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33074 -0.00003 0.00000 0.02334 0.02332 3.35406 R2 3.25307 0.00003 -0.00001 0.00043 0.00045 3.25351 R3 2.57922 0.00000 0.00000 0.00122 0.00123 2.58045 R4 2.56420 0.00001 0.00001 -0.00089 -0.00089 2.56331 R5 2.68154 -0.00001 -0.00001 -0.00671 -0.00671 2.67483 R6 1.84166 0.00001 0.00000 0.00210 0.00210 1.84376 R7 2.57212 0.00008 0.00000 -0.00108 -0.00107 2.57104 R8 2.75872 0.00001 0.00001 -0.00275 -0.00274 2.75598 R9 2.54237 -0.00006 -0.00001 -0.00151 -0.00152 2.54085 R10 2.45168 0.00001 -0.00000 -0.00478 -0.00480 2.44687 R11 2.61391 -0.00000 0.00001 -0.00151 -0.00150 2.61240 R12 2.50183 -0.00004 -0.00001 0.00150 0.00150 2.50333 R13 2.50604 0.00012 0.00001 -0.00563 -0.00561 2.50043 R14 2.56638 0.00000 0.00001 -0.00187 -0.00186 2.56452 R15 2.18636 0.00011 0.00000 -0.00001 -0.00000 2.18635 R16 2.97131 0.00001 -0.00000 0.00625 0.00625 2.97755 R17 2.93631 0.00001 -0.00000 0.00378 0.00378 2.94009 R18 2.91762 -0.00000 -0.00001 0.00325 0.00324 2.92086 R19 2.90857 0.00000 -0.00000 -0.00118 -0.00119 2.90739 R20 2.85794 0.00001 -0.00000 -0.00550 -0.00550 2.85244 R21 2.06207 0.00000 0.00000 0.00155 0.00155 2.06362 R22 2.06022 0.00000 0.00000 0.00144 0.00144 2.06165 R23 2.05525 0.00001 0.00000 -0.00155 -0.00155 2.05370 R24 2.63741 0.00001 -0.00001 0.00206 0.00206 2.63947 R25 2.64408 -0.00003 0.00000 0.00034 0.00034 2.64442 R26 2.05828 -0.00000 0.00000 -0.00112 -0.00112 2.05716 R27 2.06241 0.00000 0.00000 0.00147 0.00147 2.06388 R28 2.06344 0.00000 0.00000 0.00092 0.00092 2.06436 R29 2.61744 0.00001 0.00001 0.00158 0.00158 2.61903 R30 2.63244 0.00002 -0.00000 0.00093 0.00093 2.63336 R31 2.04321 0.00000 0.00000 -0.00069 -0.00069 2.04252 R32 2.59428 0.00001 0.00000 -0.00189 -0.00186 2.59243 R33 2.78547 0.00003 -0.00000 -0.00432 -0.00432 2.78116 R34 2.61664 -0.00001 -0.00001 -0.00251 -0.00252 2.61412 R35 2.04418 -0.00000 -0.00000 0.00046 0.00045 2.04464 R36 2.61489 -0.00000 0.00000 -0.00169 -0.00168 2.61321 R37 2.04515 -0.00000 -0.00000 0.00039 0.00039 2.04554 R38 2.03883 0.00001 0.00000 0.00155 0.00155 2.04038 R39 2.03732 -0.00001 -0.00000 0.00168 0.00168 2.03900 R40 2.65637 0.00002 0.00000 -0.00773 -0.00773 2.64864 R41 2.65462 -0.00003 -0.00001 -0.00143 -0.00144 2.65317 R42 2.03953 0.00001 0.00000 -0.00046 -0.00046 2.03907 R43 2.61828 0.00002 0.00000 -0.00019 -0.00018 2.61809 R44 2.04578 -0.00000 0.00000 0.00282 0.00282 2.04861 R45 2.62137 0.00002 0.00000 0.00059 0.00059 2.62197 R46 2.04357 0.00000 0.00000 0.00086 0.00086 2.04443 R47 2.65417 -0.00003 -0.00000 -0.00226 -0.00226 2.65191 R48 2.04604 -0.00000 -0.00000 0.00011 0.00011 2.04615 R49 2.65086 -0.00000 -0.00000 -0.00106 -0.00106 2.64980 R50 2.04631 -0.00000 -0.00000 -0.00033 -0.00033 2.04598 R51 2.69846 0.00001 0.00000 0.00581 0.00581 2.70427 A1 1.55897 0.00001 0.00000 -0.00628 -0.00626 1.55271 A2 1.88895 -0.00002 0.00000 0.00137 0.00137 1.89033 A3 2.10562 0.00002 0.00000 -0.00153 -0.00153 2.10409 A4 1.90579 -0.00003 -0.00000 0.00308 0.00308 1.90887 A5 2.27177 0.00001 -0.00000 -0.00157 -0.00158 2.27019 A6 1.96562 -0.00000 0.00000 0.00791 0.00790 1.97352 A7 1.79789 0.00007 0.00001 -0.00527 -0.00525 1.79264 A8 1.79864 0.00004 0.00000 -0.00047 -0.00047 1.79818 A9 1.87132 -0.00000 -0.00000 0.00569 0.00574 1.87706 A10 1.90251 -0.00000 0.00000 0.00952 0.00954 1.91204 A11 1.92503 0.00001 -0.00000 0.00525 0.00525 1.93028 A12 1.92203 -0.00002 0.00000 -0.00952 -0.00958 1.91245 A13 1.90855 -0.00001 0.00000 -0.00853 -0.00859 1.89996 A14 1.93341 0.00002 -0.00000 -0.00214 -0.00226 1.93115 A15 1.94978 0.00002 -0.00000 0.00297 0.00296 1.95274 A16 1.98275 -0.00001 0.00000 -0.00162 -0.00161 1.98114 A17 1.85357 -0.00002 0.00000 -0.00870 -0.00869 1.84488 A18 1.92273 -0.00002 0.00000 -0.00378 -0.00378 1.91895 A19 1.88719 0.00002 -0.00000 0.00292 0.00292 1.89011 A20 1.86196 0.00002 -0.00000 0.00863 0.00862 1.87058 A21 1.96115 0.00003 -0.00000 -0.00392 -0.00393 1.95721 A22 1.88618 0.00001 -0.00000 0.00560 0.00560 1.89178 A23 1.87164 -0.00001 0.00000 -0.00049 -0.00051 1.87114 A24 1.89771 -0.00004 0.00000 0.00230 0.00231 1.90002 A25 1.94454 0.00001 -0.00000 -0.00402 -0.00403 1.94050 A26 1.90100 0.00001 -0.00000 0.00091 0.00091 1.90190 A27 2.15147 -0.00001 0.00000 0.01547 0.01547 2.16694 A28 2.10919 -0.00000 -0.00000 -0.00372 -0.00372 2.10547 A29 2.02250 0.00001 -0.00000 -0.01175 -0.01175 2.01075 A30 1.93435 -0.00001 0.00000 0.00438 0.00438 1.93874 A31 1.93252 0.00000 -0.00000 0.00192 0.00191 1.93443 A32 1.91395 -0.00002 0.00000 -0.00288 -0.00287 1.91108 A33 1.89909 0.00001 -0.00000 -0.00114 -0.00115 1.89794 A34 1.89496 0.00002 -0.00000 -0.00162 -0.00162 1.89334 A35 1.88794 0.00001 -0.00000 -0.00084 -0.00084 1.88711 A36 1.97697 0.00000 -0.00000 -0.00504 -0.00508 1.97189 A37 2.10038 0.00005 -0.00001 0.00036 0.00036 2.10074 A38 2.20518 -0.00005 0.00001 0.00486 0.00488 2.21006 A39 2.08513 -0.00001 0.00000 -0.00012 -0.00012 2.08501 A40 2.03246 0.00003 -0.00000 -0.00654 -0.00654 2.02592 A41 2.16560 -0.00002 0.00000 0.00666 0.00665 2.17225 A42 2.13609 -0.00000 -0.00000 0.00194 0.00194 2.13803 A43 2.06478 -0.00002 0.00000 0.00674 0.00674 2.07152 A44 2.08228 0.00002 -0.00000 -0.00868 -0.00868 2.07360 A45 1.99599 0.00001 -0.00001 -0.00506 -0.00505 1.99094 A46 2.08271 0.00001 -0.00000 0.00123 0.00118 2.08389 A47 2.20449 -0.00002 0.00001 0.00382 0.00378 2.20827 A48 2.04278 0.00001 -0.00000 0.00653 0.00653 2.04931 A49 2.11265 0.00003 -0.00000 -0.00245 -0.00245 2.11020 A50 2.12776 -0.00004 0.00000 -0.00409 -0.00408 2.12368 A51 2.06388 0.00000 0.00000 0.01165 0.01166 2.07553 A52 2.11852 0.00001 -0.00000 -0.00177 -0.00177 2.11675 A53 2.10079 -0.00002 0.00000 -0.00988 -0.00988 2.09091 A54 1.92593 -0.00002 -0.00000 -0.00009 -0.00011 1.92582 A55 2.14706 0.00000 -0.00000 -0.01144 -0.01146 2.13560 A56 2.21018 0.00002 0.00000 0.01158 0.01156 2.22174 A57 1.92717 -0.00003 0.00000 0.00837 0.00832 1.93549 A58 2.10134 0.00002 -0.00000 -0.01482 -0.01497 2.08637 A59 2.25467 0.00001 0.00000 0.00641 0.00626 2.26092 A60 2.06562 -0.00001 0.00000 0.01001 0.01001 2.07563 A61 2.08203 0.00002 -0.00000 0.00504 0.00503 2.08706 A62 2.13553 -0.00001 0.00000 -0.01505 -0.01504 2.12049 A63 2.12173 0.00000 0.00001 0.00024 0.00026 2.12198 A64 2.09420 -0.00001 -0.00000 0.00092 0.00092 2.09512 A65 2.06726 0.00001 -0.00001 -0.00116 -0.00117 2.06608 A66 1.99650 -0.00006 -0.00001 0.00277 0.00275 1.99925 A67 2.12716 0.00001 0.00001 -0.00244 -0.00243 2.12473 A68 2.15952 0.00005 0.00000 -0.00032 -0.00031 2.15921 A69 2.11256 -0.00000 0.00000 0.00085 0.00081 2.11337 A70 2.10220 -0.00003 0.00000 0.00676 0.00673 2.10893 A71 2.06842 0.00003 -0.00001 -0.00757 -0.00761 2.06082 A72 2.11230 -0.00002 0.00000 0.00246 0.00245 2.11475 A73 2.07897 -0.00001 -0.00000 -0.00381 -0.00381 2.07516 A74 2.09192 0.00002 -0.00000 0.00135 0.00135 2.09327 A75 2.09289 -0.00001 0.00000 0.00109 0.00108 2.09398 A76 2.09658 0.00002 -0.00000 -0.00247 -0.00249 2.09408 A77 2.09371 -0.00001 -0.00000 0.00139 0.00137 2.09509 A78 2.09291 0.00001 0.00000 -0.00253 -0.00254 2.09038 A79 2.09716 -0.00000 -0.00000 0.00375 0.00375 2.10091 A80 2.09311 -0.00000 -0.00000 -0.00121 -0.00121 2.09190 A81 2.08845 0.00001 -0.00000 -0.00070 -0.00071 2.08774 A82 2.09683 -0.00002 0.00000 0.00425 0.00425 2.10108 A83 2.09790 0.00000 0.00000 -0.00355 -0.00355 2.09435 A84 3.14180 -0.00005 0.00001 0.09240 0.09241 3.23421 A85 3.14013 0.00008 -0.00001 0.03236 0.03235 3.17248 D1 0.00924 0.00001 -0.00000 0.00898 0.00892 0.01816 D2 3.11424 0.00001 -0.00000 0.01384 0.01379 3.12803 D3 -0.00491 -0.00001 0.00000 -0.00513 -0.00513 -0.01004 D4 3.13804 0.00000 -0.00000 0.02112 0.02090 -3.12425 D5 -2.77431 -0.00001 0.00000 -0.02571 -0.02573 -2.80004 D6 -0.69405 -0.00003 0.00000 -0.02861 -0.02860 -0.72265 D7 1.43228 -0.00000 -0.00000 -0.02176 -0.02175 1.41053 D8 -3.14044 -0.00002 0.00000 0.00163 0.00166 -3.13877 D9 -0.00308 -0.00002 0.00000 -0.00273 -0.00271 -0.00579 D10 -1.00583 -0.00000 -0.00000 -0.00001 -0.00001 -1.00584 D11 1.08800 -0.00003 0.00000 0.00415 0.00415 1.09215 D12 3.13490 -0.00002 0.00000 0.00785 0.00785 -3.14043 D13 2.14100 0.00001 -0.00000 0.00537 0.00538 2.14638 D14 -2.04836 -0.00002 0.00000 0.00953 0.00953 -2.03882 D15 -0.00146 -0.00001 0.00000 0.01323 0.01324 0.01178 D16 -0.00061 0.00003 -0.00000 0.00584 0.00584 0.00523 D17 -3.13732 0.00002 -0.00000 -0.00459 -0.00452 3.14134 D18 3.13621 0.00002 -0.00000 0.00093 0.00091 3.13713 D19 -0.00050 0.00000 -0.00000 -0.00950 -0.00945 -0.00995 D20 -0.01086 -0.00000 0.00000 -0.01028 -0.01026 -0.02112 D21 -3.11325 -0.00001 0.00000 -0.01536 -0.01535 -3.12860 D22 0.00708 -0.00000 0.00000 0.00635 0.00635 0.01344 D23 -3.13581 0.00000 -0.00000 -0.00543 -0.00541 -3.14122 D24 0.00588 0.00001 -0.00000 -0.00119 -0.00121 0.00467 D25 -3.13883 0.00001 -0.00000 0.00186 0.00186 -3.13697 D26 0.00392 -0.00002 0.00000 -0.00612 -0.00612 -0.00220 D27 3.14042 -0.00001 0.00000 0.00469 0.00480 -3.13796 D28 -0.00627 0.00001 -0.00000 0.00456 0.00458 -0.00169 D29 3.13851 0.00001 -0.00000 0.00145 0.00144 3.13995 D30 -0.91995 0.00000 0.00000 -0.00813 -0.00813 -0.92809 D31 1.26826 -0.00001 0.00000 -0.01211 -0.01211 1.25615 D32 -2.97378 -0.00001 0.00000 -0.00801 -0.00800 -2.98178 D33 -2.98761 0.00002 -0.00000 -0.01763 -0.01760 -3.00522 D34 -0.79940 0.00000 -0.00000 -0.02160 -0.02158 -0.82098 D35 1.24175 0.00000 -0.00000 -0.01750 -0.01747 1.22428 D36 1.16723 0.00001 -0.00000 -0.00330 -0.00333 1.16390 D37 -2.92774 -0.00001 0.00000 -0.00727 -0.00730 -2.93504 D38 -0.88660 -0.00001 0.00000 -0.00317 -0.00319 -0.88979 D39 1.14062 0.00001 -0.00000 0.01272 0.01272 1.15334 D40 -0.94650 0.00001 -0.00000 0.00664 0.00665 -0.93984 D41 -3.04173 0.00002 -0.00000 0.00652 0.00653 -3.03520 D42 -3.09415 -0.00000 0.00000 0.01974 0.01972 -3.07444 D43 1.10191 -0.00001 0.00000 0.01367 0.01365 1.11556 D44 -0.99332 0.00001 -0.00000 0.01354 0.01353 -0.97979 D45 -0.98062 -0.00001 0.00000 0.00130 0.00130 -0.97932 D46 -3.06774 -0.00002 0.00000 -0.00477 -0.00477 -3.07250 D47 1.12021 -0.00000 0.00000 -0.00490 -0.00489 1.11533 D48 -3.10381 -0.00001 0.00000 0.00093 0.00093 -3.10288 D49 0.04737 -0.00001 0.00000 0.00022 0.00022 0.04759 D50 1.12561 -0.00001 0.00000 -0.00397 -0.00396 1.12164 D51 -2.00640 -0.00000 0.00000 -0.00468 -0.00467 -2.01107 D52 -0.99587 0.00001 -0.00000 0.01494 0.01494 -0.98094 D53 2.15530 0.00001 -0.00000 0.01424 0.01423 2.16953 D54 1.12868 0.00000 0.00000 0.02633 0.02633 1.15501 D55 -0.98057 -0.00001 0.00000 0.02355 0.02355 -0.95702 D56 -3.06261 0.00000 0.00000 0.02522 0.02522 -3.03739 D57 -1.09234 0.00001 -0.00000 0.02914 0.02914 -1.06320 D58 3.08160 0.00001 -0.00000 0.02637 0.02636 3.10796 D59 0.99955 0.00001 -0.00000 0.02804 0.02803 1.02759 D60 -3.12097 -0.00001 0.00000 0.01921 0.01922 -3.10176 D61 1.05296 -0.00001 0.00000 0.01644 0.01644 1.06940 D62 -1.02908 -0.00001 0.00000 0.01811 0.01811 -1.01097 D63 1.92397 -0.00002 0.00000 0.00196 0.00194 1.92591 D64 -1.25936 -0.00002 0.00000 0.00727 0.00728 -1.25208 D65 -2.15665 -0.00002 0.00000 0.00162 0.00161 -2.15504 D66 0.94321 -0.00001 0.00000 0.00692 0.00694 0.95015 D67 -0.11228 0.00000 -0.00000 0.00799 0.00798 -0.10430 D68 2.98758 0.00001 -0.00000 0.01329 0.01331 3.00090 D69 0.00645 0.00000 0.00000 -0.00250 -0.00250 0.00395 D70 -3.13581 0.00001 -0.00000 -0.00301 -0.00301 -3.13882 D71 3.13890 -0.00000 0.00000 -0.00180 -0.00179 3.13710 D72 -0.00337 0.00000 -0.00000 -0.00231 -0.00231 -0.00567 D73 3.13572 -0.00000 0.00000 0.00223 0.00222 3.13794 D74 0.00325 -0.00000 0.00000 0.00213 0.00212 0.00537 D75 0.00303 0.00000 -0.00000 0.00143 0.00143 0.00447 D76 -3.12944 -0.00000 0.00000 0.00133 0.00133 -3.12811 D77 -3.14059 0.00000 -0.00000 0.00070 0.00070 -3.13989 D78 0.00142 0.00000 -0.00000 0.00001 0.00001 0.00143 D79 0.00165 -0.00000 0.00000 0.00119 0.00119 0.00284 D80 -3.13952 -0.00000 0.00000 0.00050 0.00050 -3.13901 D81 -0.00108 -0.00000 0.00000 0.00045 0.00045 -0.00063 D82 -3.14035 0.00000 -0.00000 -0.00094 -0.00094 -3.14129 D83 3.13130 0.00000 0.00000 0.00063 0.00063 3.13193 D84 -0.00797 0.00000 -0.00000 -0.00076 -0.00076 -0.00873 D85 0.00008 0.00001 -0.00000 0.00070 0.00074 0.00082 D86 3.14015 -0.00000 0.00000 -0.02854 -0.02864 3.11151 D87 -3.14010 0.00000 -0.00000 0.01345 0.01350 -3.12660 D88 -0.00003 -0.00001 0.00000 -0.01579 -0.01588 -0.01591 D89 -3.10427 -0.00003 0.00000 -0.28007 -0.28005 2.89887 D90 0.03810 -0.00003 0.00000 -0.28029 -0.28026 -0.24216 D91 0.03585 -0.00002 0.00000 -0.29340 -0.29342 -0.25757 D92 -3.10497 -0.00003 0.00000 -0.29361 -0.29363 2.88458 D93 -3.14132 -0.00000 0.00000 0.00035 0.00035 -3.14097 D94 0.00056 0.00000 -0.00000 0.00093 0.00093 0.00149 D95 -0.00015 -0.00000 0.00000 0.00104 0.00104 0.00089 D96 -3.14146 0.00000 -0.00000 0.00162 0.00163 -3.13984 D97 3.14106 0.00001 -0.00000 -0.00113 -0.00113 3.13994 D98 -0.00082 0.00000 -0.00000 -0.00171 -0.00171 -0.00253 D99 -0.00283 0.00000 -0.00000 0.00026 0.00026 -0.00257 D100 3.13848 -0.00000 0.00000 -0.00033 -0.00033 3.13815 D101 -3.13995 -0.00000 0.00000 -0.01485 -0.01482 3.12841 D102 0.00463 -0.00001 0.00000 -0.03078 -0.03082 -0.02619 D103 0.00088 -0.00000 0.00000 -0.01463 -0.01461 -0.01374 D104 -3.13772 -0.00001 0.00000 -0.03057 -0.03061 3.11485 D105 3.14037 0.00001 -0.00000 0.01247 0.01246 -3.13036 D106 -0.00102 0.00000 -0.00000 0.00656 0.00656 0.00554 D107 -0.00048 0.00000 -0.00000 0.01226 0.01225 0.01177 D108 3.14132 -0.00000 0.00000 0.00635 0.00636 -3.13551 D109 -0.00061 0.00000 -0.00000 0.00814 0.00815 0.00754 D110 -3.14095 -0.00000 0.00000 -0.00236 -0.00233 3.13991 D111 3.13805 0.00001 -0.00000 0.02380 0.02374 -3.12139 D112 -0.00229 0.00001 -0.00000 0.01330 0.01326 0.01098 D113 -0.00018 -0.00000 0.00000 -0.00344 -0.00344 -0.00362 D114 -3.14104 -0.00000 0.00000 -0.00498 -0.00498 3.13716 D115 3.14120 0.00000 -0.00000 0.00251 0.00252 -3.13946 D116 0.00034 0.00000 -0.00000 0.00097 0.00097 0.00132 D117 -0.00007 -0.00000 0.00000 0.00100 0.00100 0.00093 D118 3.14113 -0.00000 0.00000 -0.00310 -0.00311 3.13803 D119 3.14027 0.00000 -0.00000 0.01148 0.01148 -3.13144 D120 -0.00172 0.00000 0.00000 0.00738 0.00738 0.00566 D121 0.00046 0.00000 -0.00000 -0.00333 -0.00332 -0.00286 D122 -3.14074 0.00000 -0.00000 0.00077 0.00076 -3.13998 D123 3.14132 0.00000 -0.00000 -0.00179 -0.00178 3.13954 D124 0.00012 0.00000 -0.00000 0.00231 0.00230 0.00242 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 1.124543 0.001800 NO RMS Displacement 0.170068 0.001200 NO Predicted change in Energy=-1.020319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757434 -1.768578 2.523957 2 9 0 -3.603845 -1.187090 1.712247 3 9 0 -7.059482 -1.141690 -1.464361 4 8 0 -0.905393 0.351207 -1.287806 5 7 0 -2.147329 2.060117 0.793592 6 7 0 1.564382 -1.014964 0.199682 7 7 0 -1.838734 2.826883 -0.287102 8 7 0 -3.471844 3.798746 0.928945 9 7 0 8.695552 0.825767 -1.727696 10 6 0 -1.577470 -0.180681 -0.161337 11 6 0 -0.885554 -1.548744 0.202446 12 6 0 -1.446717 0.804195 1.035960 13 6 0 -3.064527 -0.444707 -0.489964 14 6 0 -0.813009 -2.494597 -1.008815 15 6 0 0.485756 -1.386608 0.812079 16 6 0 -3.997557 -0.926741 0.430906 17 6 0 -3.562160 -0.213946 -1.777342 18 6 0 2.671224 -0.976366 1.027030 19 6 0 -5.331351 -1.168666 0.142342 20 6 0 -4.894072 -0.442611 -2.117356 21 6 0 -3.118424 2.660547 1.503730 22 6 0 2.415782 -1.352630 2.321308 23 6 0 -5.759717 -0.916256 -1.148547 24 6 0 3.973204 -0.570968 0.473431 25 6 0 -2.664049 3.855262 -0.160071 26 6 0 5.052226 -0.237911 1.303655 27 6 0 4.157464 -0.509910 -0.917086 28 6 0 6.278106 0.127439 0.771519 29 6 0 5.378758 -0.143515 -1.464176 30 6 0 6.451621 0.177096 -0.620156 31 6 0 7.712817 0.557548 -1.179185 32 1 0 -1.522731 -2.010013 0.959908 33 1 0 -0.390559 1.024843 1.197460 34 1 0 -1.860938 0.375093 1.944459 35 1 0 -0.154305 -2.095666 -1.778241 36 1 0 -1.804092 -2.649166 -1.440879 37 1 0 -0.425826 -3.465304 -0.690723 38 1 0 -1.096267 1.306837 -1.335568 39 1 0 -2.885051 0.147656 -2.538271 40 1 0 -6.005706 -1.540791 0.902238 41 1 0 -5.257965 -0.257508 -3.119862 42 1 0 -3.523683 2.230487 2.407398 43 1 0 3.091619 -1.437453 3.158132 44 1 0 -2.678265 4.663324 -0.875008 45 1 0 4.946807 -0.247551 2.382550 46 1 0 3.328482 -0.759727 -1.565784 47 1 0 7.099189 0.382759 1.429578 48 1 0 5.507798 -0.104631 -2.538444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.474121 0.000000 3 F 8.797946 4.694074 0.000000 4 O 4.667764 4.318370 6.335040 0.000000 5 N 5.107907 3.675557 6.283245 2.965636 0.000000 6 N 2.573200 5.387769 8.783856 3.190428 4.856506 7 N 5.980000 4.819231 6.662711 2.828694 1.360537 8 N 7.171189 5.048717 6.557970 4.835927 2.189861 9 N 9.371280 12.929036 15.879588 9.622725 11.200382 10 C 3.896665 2.937580 5.716106 1.415459 2.501561 11 C 2.852570 3.130399 6.407911 2.414758 3.868515 12 C 3.700213 3.012603 6.445247 2.428605 1.458403 13 C 5.044179 2.385734 4.170720 2.435548 2.960222 14 C 3.933685 4.111267 6.407519 2.860938 5.076859 15 C 1.774891 4.192249 7.884972 3.060198 4.337441 16 C 5.263030 1.365513 3.607441 3.761462 3.532167 17 C 6.291021 3.622979 3.631794 2.759973 3.712521 18 C 2.555579 6.315887 10.045945 4.462411 5.700279 19 C 6.565462 2.334356 2.359801 4.893306 4.581175 20 C 7.432328 4.109111 2.367301 4.150646 4.720367 21 C 5.973298 3.883737 6.228845 4.245378 1.344559 22 C 1.721685 6.052626 10.205705 5.192203 5.899385 23 C 7.529077 3.592392 1.356447 5.018996 5.067549 24 C 3.997513 7.702334 11.216102 5.268119 6.669785 25 C 7.109017 5.460229 6.781632 4.079591 2.097383 26 C 4.719885 8.717537 12.456813 6.523492 7.574607 27 C 4.998522 8.222523 11.248046 5.148929 7.020104 28 C 6.094566 10.013287 13.583118 7.476199 8.644286 29 C 6.316856 9.584669 12.478228 6.306061 8.160606 30 C 6.789319 10.412181 13.601536 7.389298 8.915514 31 C 8.215928 11.809783 14.872442 8.621363 10.167203 32 H 2.775553 2.360986 6.106282 3.317933 4.121133 33 H 3.298588 3.934826 7.500246 2.625907 2.078735 34 H 3.433222 2.352034 6.398871 3.370634 2.060539 35 H 4.409894 4.990826 6.977826 2.606117 5.277973 36 H 4.801747 3.913947 5.467373 3.135814 5.223793 37 H 3.822716 4.589590 7.071287 3.892588 5.974700 38 H 5.271653 4.668704 6.447620 0.975676 2.491081 39 H 6.524247 4.512772 4.499063 2.350349 3.911911 40 H 6.958586 2.559326 2.621168 5.864225 5.278770 41 H 8.385765 5.191292 2.601523 4.761496 5.510224 42 H 5.859528 3.488479 6.234097 4.903231 2.127851 43 H 2.441361 6.854379 11.157947 6.240334 6.728344 44 H 8.045269 6.463585 7.296615 4.680581 3.137324 45 H 4.459189 8.628192 12.639193 6.933850 7.627377 46 H 4.934982 7.680188 10.395479 4.386017 6.595656 47 H 6.785556 10.821241 14.531579 8.453313 9.418922 48 H 7.138808 10.112475 12.655658 6.549878 8.624939 6 7 8 9 10 6 N 0.000000 7 N 5.155381 0.000000 8 N 7.004798 2.256177 0.000000 9 N 7.612927 10.819009 12.803978 0.000000 10 C 3.270718 3.021510 4.540177 10.440373 0.000000 11 C 2.507413 4.504922 5.984341 10.057899 1.575653 12 C 3.615995 2.448559 3.616618 10.512083 1.555827 13 C 4.714616 3.499575 4.492894 11.893088 1.545653 14 C 3.049880 5.467278 7.101442 10.097244 2.580082 15 C 1.294829 4.936088 6.524121 8.873883 2.580446 16 C 5.567442 4.389276 4.780653 12.994069 2.600803 17 C 5.552629 3.799692 4.840852 12.301827 2.559604 18 C 1.382424 6.044119 7.781298 6.865036 4.482938 19 C 6.897684 5.324210 5.362060 14.290864 3.893579 20 C 6.885338 4.834719 5.412189 13.654248 3.859335 21 C 6.094144 2.207341 1.323171 12.384610 3.635872 22 C 2.310887 6.509458 7.946036 7.783017 4.845932 23 C 7.447811 5.488833 5.637516 14.571371 4.359684 24 C 2.464649 6.775134 8.644688 5.394107 5.600468 25 C 6.459733 1.324705 1.357086 11.860683 4.179652 26 C 3.740003 7.707710 9.439002 4.857399 6.789870 27 C 2.868157 6.890969 8.954255 4.799517 5.793877 28 C 4.883777 8.619210 10.419443 3.546516 7.916769 29 C 4.251742 7.893096 9.980060 3.465555 7.077279 30 C 5.096886 8.709896 10.676667 2.585081 8.050144 31 C 6.494406 9.857881 11.834112 1.156968 9.374989 32 H 3.331416 5.005043 6.127126 10.939751 2.146309 33 H 2.996360 2.747451 4.154630 9.547439 2.169879 34 H 4.087704 3.315363 3.917612 11.186031 2.196274 35 H 2.834428 5.412235 7.285534 9.319726 2.882177 36 H 4.087624 5.596385 7.069161 11.063450 2.789624 37 H 3.279926 6.461489 8.041640 10.133515 3.520693 38 H 3.850559 1.990246 4.120800 9.811468 1.955271 39 H 5.352151 3.652506 5.069159 11.628724 2.732652 40 H 7.620781 6.152622 5.910314 15.120982 4.752932 41 H 7.624797 5.406398 6.003021 14.064574 4.722797 42 H 6.426148 3.233431 2.155910 12.976207 4.024907 43 H 3.356095 7.373098 8.687122 7.771585 5.865044 44 H 7.169238 2.103083 2.152094 12.034020 5.018512 45 H 4.098126 7.913454 9.452998 5.665617 7.003001 46 H 2.508797 6.418639 8.558492 5.598700 5.135769 47 H 5.839551 9.423757 11.120536 3.565530 8.839280 48 H 4.886366 8.223981 10.387161 3.418292 7.473784 11 12 13 14 15 11 C 0.000000 12 C 2.558510 0.000000 13 C 2.538947 2.550590 0.000000 14 C 1.538523 3.932521 3.088784 0.000000 15 C 1.509448 2.929880 3.897051 2.496014 0.000000 16 C 3.181767 3.141498 1.396747 3.830445 4.522927 17 C 3.586846 3.664202 1.399369 3.653742 4.946298 18 C 3.695705 4.486415 5.956742 4.311563 2.234004 19 C 4.462418 4.447596 2.462198 4.847542 5.859589 20 C 4.761641 4.835513 2.448601 4.700487 6.198005 21 C 4.939350 2.541546 3.690572 6.180884 5.463329 22 C 3.927704 4.606834 6.225862 4.776914 2.450292 23 C 5.097321 5.131666 2.814274 5.194285 6.562867 24 C 4.963569 5.619881 7.104487 5.367052 3.597533 25 C 5.700679 3.495911 4.331160 6.668389 6.192217 26 C 6.179658 6.587405 8.315137 6.696352 4.734321 27 C 5.269209 6.078495 7.234904 5.352850 4.152113 28 C 7.379124 7.758919 9.444760 7.767148 5.987094 29 C 6.632790 7.330481 8.504638 6.638744 5.537877 30 C 7.582173 8.094425 9.537330 7.750087 6.331509 31 C 8.959763 9.426811 10.845768 9.057280 7.744370 32 H 1.092022 2.816261 2.632384 2.148114 2.108200 33 H 2.803288 1.090980 3.486700 4.175233 2.594522 34 H 2.772568 1.086773 2.836744 4.249130 3.145290 35 H 2.181048 4.242552 3.585347 1.088601 2.760832 36 H 2.180632 4.264757 2.711564 1.092160 3.451561 37 H 2.163863 4.717232 4.015850 1.092413 2.722200 38 H 3.250267 2.449411 2.767129 3.825951 3.790756 39 H 3.793057 3.908321 2.139782 3.689727 4.994111 40 H 5.167758 5.128471 3.433680 5.614799 6.493919 41 H 5.641187 5.737916 3.429661 5.405434 7.051621 42 H 5.109219 2.868613 3.970163 6.429983 5.630633 43 H 4.956448 5.488633 7.224422 5.807506 3.506718 44 H 6.554732 4.478994 5.137065 7.398170 7.032707 45 H 6.361006 6.617902 8.513030 7.051671 4.864649 46 H 4.637595 5.658397 6.490546 4.524593 3.758763 47 H 8.306183 8.565340 10.376437 8.765148 6.873824 48 H 7.104428 7.871951 8.820243 6.928515 6.171740 16 17 18 19 20 16 C 0.000000 17 C 2.360933 0.000000 18 C 6.695556 6.877563 0.000000 19 C 1.385931 2.779697 8.053624 0.000000 20 C 2.744405 1.393516 8.210102 2.413422 0.000000 21 C 3.846096 4.384638 6.853788 4.627450 5.088691 22 C 6.699695 7.336983 1.371853 8.049833 8.600224 23 C 2.366430 2.391209 8.707326 1.383331 1.382849 24 C 7.978810 7.872430 1.471724 9.329609 9.238898 25 C 4.999505 4.469969 7.295134 5.696122 5.222612 26 C 9.117825 9.148811 2.508187 10.489691 10.520174 27 C 8.276182 7.773045 2.491200 9.570473 9.131018 28 C 10.335209 10.170746 3.780644 11.698515 11.553706 29 C 9.597919 8.946678 3.772332 10.878339 10.297919 30 C 10.559759 10.088003 4.281950 11.884061 11.460820 31 C 11.913368 11.317159 5.712961 13.224090 12.681251 32 H 2.752832 3.857157 4.319976 3.985206 4.826204 33 H 4.172135 4.521404 3.661749 5.507829 5.781267 34 H 2.924167 4.134359 4.817532 4.204115 5.134869 35 H 4.584462 3.892858 4.135940 5.599086 5.031201 36 H 3.358812 3.022302 5.377480 4.140051 3.856746 37 H 4.523231 4.646359 4.328650 5.480212 5.580070 38 H 4.065315 2.930627 4.998888 5.123307 4.253832 39 H 3.347836 1.080854 6.696789 3.860411 2.135826 40 H 2.152179 3.861552 8.696164 1.081976 3.399952 41 H 3.826807 2.163334 8.976944 3.387856 1.082451 42 H 3.754885 4.846523 7.110992 4.466809 5.431097 43 H 7.612818 8.374285 2.220569 8.950623 9.622460 44 H 5.890226 5.038178 8.002555 6.487370 5.702964 45 H 9.179970 9.471449 2.747159 10.559712 10.822666 46 H 7.595097 6.915459 2.683581 8.836155 8.247132 47 H 11.218284 11.149204 4.649315 12.592943 12.533965 48 H 9.992231 9.102492 4.638823 11.216325 10.415875 21 22 23 24 25 21 C 0.000000 22 C 6.884872 0.000000 23 C 5.177308 8.892081 0.000000 24 C 7.861005 2.539923 9.873186 0.000000 25 C 2.098103 7.686616 5.773009 8.002872 0.000000 26 C 8.671828 3.037935 11.107275 1.401601 8.856491 27 C 8.297632 3.772377 9.928201 1.404000 8.133930 28 C 9.759485 4.417012 12.234588 2.426768 9.732762 29 C 9.427266 4.956922 11.169708 2.431588 9.076213 30 C 10.112576 5.223051 12.271569 2.810352 9.840529 31 C 11.355017 6.630294 13.552941 4.241389 10.935851 32 H 4.965491 4.218702 4.857359 5.702001 6.079342 33 H 3.195399 3.845902 6.172477 4.702475 3.875941 34 H 2.645526 4.627891 5.141474 6.090663 4.145552 35 H 6.494528 4.895279 5.762653 4.942779 6.658140 36 H 6.212185 5.800206 4.328442 6.431223 6.684877 37 H 7.042141 4.648705 5.929388 5.392949 7.673455 38 H 3.739420 5.725382 5.169612 5.700717 3.214685 39 H 4.765171 7.346100 3.365553 7.524788 4.410331 40 H 5.133169 8.542284 2.157840 10.035092 6.435258 41 H 5.871140 9.470587 2.138173 9.910827 5.692419 42 H 1.079723 6.937102 5.248484 8.233572 3.157652 43 H 7.622026 1.078992 9.857245 2.955606 8.494175 44 H 3.140581 8.506318 6.379803 8.570773 1.079028 45 H 8.618428 2.762433 11.293603 2.167311 9.012387 46 H 7.917246 4.036587 9.099118 2.147019 7.693151 47 H 10.468688 5.073564 13.178984 3.405230 10.483609 48 H 9.919531 5.893662 11.381892 3.412307 9.387038 26 27 28 29 30 26 C 0.000000 27 C 2.409621 0.000000 28 C 1.385436 2.784730 0.000000 29 C 2.788624 1.387484 2.424990 0.000000 30 C 2.414868 2.413152 1.403329 1.402212 0.000000 31 C 3.725049 3.721383 2.459397 2.453679 1.431038 32 H 6.818252 6.167498 8.090565 7.549208 8.418452 33 H 5.588357 5.245120 6.742244 6.460216 7.130066 34 H 6.969808 6.722561 8.226856 8.018787 8.701442 35 H 6.329084 4.674138 7.267695 5.875740 7.081304 36 H 7.768893 6.355385 8.827579 7.607375 8.764595 37 H 6.663532 5.458217 7.745234 6.732436 7.782758 38 H 6.867001 5.574709 7.759650 6.636717 7.665425 39 H 8.826631 7.256559 9.742616 8.338405 9.531709 40 H 11.141655 10.376062 12.397262 11.711460 12.667036 41 H 11.219087 9.672964 12.180803 10.765415 11.981311 42 H 8.992077 8.806928 10.157460 9.993920 10.624933 43 H 2.953297 4.313207 4.277675 5.317049 5.307715 44 H 9.408993 8.572707 10.173588 9.400449 10.175756 45 H 1.084076 3.402865 2.123298 3.872300 3.385415 46 H 3.387811 1.081864 3.866566 2.143286 3.394974 47 H 2.142696 3.867484 1.082777 3.407442 2.159409 48 H 3.871309 2.148594 3.406330 1.082688 2.156386 31 32 33 34 35 31 C 0.000000 32 H 9.821579 0.000000 33 H 8.457630 3.247860 0.000000 34 H 10.072101 2.602394 1.772623 0.000000 35 H 8.324063 3.062251 4.318355 4.782859 0.000000 36 H 10.046046 2.500291 4.738908 4.539811 1.772560 37 H 9.091723 2.458791 4.871129 4.873642 1.769837 38 H 8.842276 4.056178 2.644575 3.494488 3.558129 39 H 10.692517 4.329977 4.576858 4.603846 3.614846 40 H 14.033289 4.507833 6.180574 4.683581 6.460011 41 H 13.140461 5.802393 6.631390 6.130850 5.588033 42 H 11.913070 4.907227 3.568472 2.534072 6.898397 43 H 6.644381 5.143174 4.693900 5.411668 5.944497 44 H 11.176963 7.016808 4.771506 5.196762 7.271186 45 H 4.580933 6.854568 5.613457 6.850182 6.837328 46 H 4.594242 5.610401 4.965026 6.367079 3.736265 47 H 2.685653 8.960103 7.520803 8.974911 8.309384 48 H 2.673606 8.080673 7.072716 8.638566 6.049921 36 37 38 39 40 36 H 0.000000 37 H 1.768737 0.000000 38 H 4.020208 4.861959 0.000000 39 H 3.192954 4.744965 2.447436 0.000000 40 H 4.936826 6.113619 6.100766 4.942311 0.000000 41 H 4.524186 6.288103 4.790680 2.476516 4.287566 42 H 6.448042 7.185896 4.555796 5.404228 4.759041 43 H 6.825476 5.594487 6.727768 8.407268 9.373423 44 H 7.386264 8.436944 3.739096 4.816686 7.260957 45 H 8.121638 6.975968 7.263558 9.257897 11.127503 46 H 5.470730 4.709639 4.888977 6.354295 9.686498 47 H 9.833641 8.713731 8.698589 10.746354 13.255806 48 H 7.819402 7.065132 6.859507 8.396640 12.102133 41 42 43 44 45 41 H 0.000000 42 H 6.304637 0.000000 43 H 10.512898 7.601290 0.000000 44 H 5.992396 4.172244 9.315431 0.000000 45 H 11.593706 8.825559 2.336475 9.636913 0.000000 46 H 8.740392 8.466388 4.778158 8.122048 4.297749 47 H 13.183573 10.826617 4.728814 10.919384 2.436841 48 H 10.782536 10.558494 6.329716 9.618318 4.954929 46 47 48 46 H 0.000000 47 H 4.949313 0.000000 48 H 2.474801 4.302937 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688234 0.0613042 0.0588710 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 3071.3703299800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.08D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000180 -0.005664 -0.002161 Rot= 0.999983 -0.005770 -0.000647 0.000980 Ang= -0.67 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3394 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2586 209. Error on total polarization charges = 0.02172 SCF Done: E(RB3LYP) = -1795.82397139 A.U. after 17 cycles NFock= 17 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 -0.000506448 0.001684676 -0.004527554 2 9 0.000585213 0.000141382 0.000129786 3 9 0.000925301 0.000054586 0.000543850 4 8 -0.000355640 0.001468038 -0.000447050 5 7 0.002226155 -0.000841315 0.000116549 6 7 -0.000084427 0.000661456 -0.002706052 7 7 -0.001597816 0.001063322 0.000874755 8 7 -0.000666230 0.002487755 -0.000094925 9 7 0.001621266 0.001582820 0.003198587 10 6 -0.001167838 -0.002954500 0.003721611 11 6 -0.001021028 0.001161547 -0.001606584 12 6 -0.000026175 -0.000402475 -0.001743232 13 6 -0.001997532 0.000550727 -0.001865678 14 6 -0.000979888 -0.001061077 -0.000107946 15 6 0.000648312 -0.001339666 0.005485183 16 6 0.000952449 0.000054046 0.001184729 17 6 -0.001279836 -0.000115996 -0.000549515 18 6 -0.002319985 -0.000455891 0.001047465 19 6 -0.001243038 -0.000816822 0.001532054 20 6 -0.001145032 0.000633927 -0.003023787 21 6 0.000185086 -0.003945573 0.001313419 22 6 0.001081197 -0.000975966 0.002928079 23 6 0.002935560 0.000571232 0.000326165 24 6 -0.000456222 0.000090375 -0.000722132 25 6 0.000606084 0.000743118 -0.002217951 26 6 0.002357955 0.000348287 0.003501356 27 6 -0.000513202 -0.000417864 -0.001347573 28 6 0.000501959 0.000409654 -0.000140513 29 6 -0.000515625 0.000007663 -0.000268775 30 6 0.002952397 0.001818941 0.003187013 31 6 -0.004101210 -0.003382757 -0.005899995 32 1 0.001046583 -0.000211777 -0.000183960 33 1 -0.000535883 0.000149995 -0.000312466 34 1 -0.000084474 -0.000238540 0.000555584 35 1 0.000229603 0.000562618 -0.000146721 36 1 0.000413553 0.000022943 0.000311683 37 1 -0.000039466 0.000157956 -0.000222158 38 1 0.000314138 -0.001192239 0.000641318 39 1 0.000638925 0.000134014 0.000227355 40 1 0.000376519 0.000021895 0.000310732 41 1 0.000581789 0.000200696 -0.000321827 42 1 -0.000366318 0.001236265 -0.000167933 43 1 0.000880833 0.000449580 -0.001040719 44 1 -0.000089114 0.000251755 -0.000071406 45 1 -0.001066962 -0.000507461 -0.000840402 46 1 0.000332113 0.000157738 -0.000277784 47 1 0.000102138 0.000064201 -0.000181994 48 1 -0.000335739 -0.000083288 -0.000100641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005899995 RMS 0.001514255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008205336 RMS 0.000932373 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- -0.02886 0.00000 0.00001 0.00132 0.00318 Eigenvalues --- 0.00451 0.00634 0.00854 0.00994 0.01132 Eigenvalues --- 0.01326 0.01491 0.01597 0.01784 0.01882 Eigenvalues --- 0.02026 0.02049 0.02079 0.02111 0.02117 Eigenvalues --- 0.02145 0.02153 0.02160 0.02168 0.02182 Eigenvalues --- 0.02190 0.02230 0.02258 0.02275 0.02283 Eigenvalues --- 0.02343 0.02376 0.02457 0.02479 0.02701 Eigenvalues --- 0.03001 0.03436 0.04249 0.04682 0.04965 Eigenvalues --- 0.05370 0.05472 0.05581 0.05684 0.06088 Eigenvalues --- 0.06882 0.07501 0.07964 0.09471 0.12625 Eigenvalues --- 0.12674 0.14229 0.15147 0.15478 0.15575 Eigenvalues --- 0.15992 0.15997 0.16003 0.16008 0.16012 Eigenvalues --- 0.16031 0.16088 0.16152 0.16307 0.16901 Eigenvalues --- 0.17252 0.18048 0.18807 0.19955 0.20377 Eigenvalues --- 0.21605 0.22164 0.22490 0.22912 0.23141 Eigenvalues --- 0.23729 0.23967 0.24150 0.24400 0.24800 Eigenvalues --- 0.24955 0.25026 0.25244 0.25528 0.26007 Eigenvalues --- 0.26796 0.27180 0.28272 0.29005 0.29920 Eigenvalues --- 0.30823 0.31676 0.31763 0.32278 0.34264 Eigenvalues --- 0.34474 0.34674 0.34706 0.34957 0.35115 Eigenvalues --- 0.35195 0.35613 0.35632 0.35689 0.35763 Eigenvalues --- 0.35791 0.35814 0.36051 0.36120 0.36235 Eigenvalues --- 0.36457 0.37560 0.38962 0.39900 0.41292 Eigenvalues --- 0.41622 0.42204 0.42870 0.43715 0.44844 Eigenvalues --- 0.45702 0.46342 0.46608 0.46952 0.47556 Eigenvalues --- 0.47716 0.48532 0.49492 0.49884 0.50475 Eigenvalues --- 0.52383 0.52995 0.56086 0.57088 0.60770 Eigenvalues --- 0.94616 1.27965 3.21449 Eigenvalue 2 is 3.88D-07 Eigenvector: D92 D91 D90 D89 A85 1 -0.47403 -0.47331 -0.44475 -0.44403 0.09563 D5 D6 D7 D57 D59 1 0.08400 0.08382 0.07730 -0.07140 -0.07021 Eigenvalue 3 is 6.24D-06 Eigenvector: D57 D58 D59 D60 D61 1 0.23355 0.23286 0.22749 0.21743 0.21674 D62 D32 D31 D35 D34 1 0.21137 -0.20867 -0.20837 -0.20550 -0.20520 Use linear search instead of GDIIS. RFO step: Lambda=-2.88597744D-02 EMin=-2.88597714D-02 I= 1 Eig= -2.89D-02 Dot1= -7.31D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.31D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.35D-04. Quartic linear search produced a step of -0.98137. Maximum step size ( 0.372) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.14380281 RMS(Int)= 0.02646853 Iteration 2 RMS(Cart)= 0.07843448 RMS(Int)= 0.00838618 Iteration 3 RMS(Cart)= 0.01487650 RMS(Int)= 0.00088463 Iteration 4 RMS(Cart)= 0.00093918 RMS(Int)= 0.00026110 Iteration 5 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026109 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35406 -0.00308 -0.02289 0.05280 0.02991 3.38396 R2 3.25351 -0.00009 -0.00044 -0.01970 -0.02014 3.23338 R3 2.58045 0.00026 -0.00120 0.01095 0.00975 2.59019 R4 2.56331 -0.00102 0.00087 0.00217 0.00305 2.56636 R5 2.67483 -0.00007 0.00659 -0.02695 -0.02036 2.65447 R6 1.84376 -0.00126 -0.00206 -0.00078 -0.00284 1.84092 R7 2.57104 0.00105 0.00105 -0.01271 -0.01177 2.55927 R8 2.75598 0.00075 0.00269 -0.00193 0.00076 2.75674 R9 2.54085 0.00088 0.00149 -0.01381 -0.01248 2.52837 R10 2.44687 0.00086 0.00472 -0.00487 -0.00016 2.44671 R11 2.61240 0.00107 0.00148 0.00793 0.00941 2.62181 R12 2.50333 -0.00013 -0.00147 -0.01421 -0.01561 2.48772 R13 2.50043 0.00322 0.00551 -0.00518 0.00037 2.50080 R14 2.56452 0.00070 0.00183 0.01816 0.02015 2.58467 R15 2.18635 0.00023 0.00000 -0.00448 -0.00447 2.18188 R16 2.97755 -0.00070 -0.00613 -0.02446 -0.03059 2.94696 R17 2.94009 -0.00106 -0.00371 0.00285 -0.00087 2.93922 R18 2.92086 -0.00120 -0.00318 -0.00096 -0.00415 2.91672 R19 2.90739 0.00031 0.00116 -0.00958 -0.00841 2.89898 R20 2.85244 0.00106 0.00540 -0.02467 -0.01928 2.83317 R21 2.06362 -0.00065 -0.00152 0.00715 0.00562 2.06925 R22 2.06165 -0.00054 -0.00141 0.00667 0.00526 2.06692 R23 2.05370 0.00059 0.00152 -0.00618 -0.00466 2.04904 R24 2.63947 -0.00129 -0.00202 -0.00511 -0.00710 2.63237 R25 2.64442 0.00056 -0.00034 0.00800 0.00765 2.65208 R26 2.05716 0.00045 0.00110 0.00190 0.00300 2.06016 R27 2.06388 -0.00050 -0.00145 0.00633 0.00488 2.06877 R28 2.06436 -0.00022 -0.00090 0.00590 0.00500 2.06936 R29 2.61903 -0.00119 -0.00156 0.01559 0.01406 2.63309 R30 2.63336 -0.00110 -0.00091 -0.00077 -0.00171 2.63165 R31 2.04252 0.00029 0.00068 -0.00177 -0.00109 2.04142 R32 2.59243 -0.00008 0.00182 -0.00579 -0.00396 2.58847 R33 2.78116 0.00076 0.00424 -0.02673 -0.02249 2.75866 R34 2.61412 0.00146 0.00247 -0.02563 -0.02315 2.59097 R35 2.04464 -0.00002 -0.00045 -0.00026 -0.00071 2.04393 R36 2.61321 0.00110 0.00165 0.00876 0.01039 2.62359 R37 2.04554 0.00014 -0.00038 -0.00236 -0.00274 2.04279 R38 2.04038 -0.00050 -0.00152 0.00456 0.00304 2.04342 R39 2.03900 -0.00029 -0.00165 0.00335 0.00170 2.04070 R40 2.64864 0.00252 0.00758 -0.01755 -0.00996 2.63868 R41 2.65317 0.00086 0.00142 -0.02220 -0.02077 2.63240 R42 2.03907 0.00024 0.00045 -0.00097 -0.00051 2.03855 R43 2.61809 0.00092 0.00018 0.01364 0.01381 2.63191 R44 2.04861 -0.00073 -0.00277 0.00436 0.00159 2.05019 R45 2.62197 -0.00054 -0.00058 0.01063 0.01006 2.63202 R46 2.04443 -0.00012 -0.00084 0.00873 0.00789 2.05231 R47 2.65191 0.00054 0.00222 -0.01552 -0.01331 2.63859 R48 2.04615 -0.00003 -0.00011 -0.00550 -0.00561 2.04054 R49 2.64980 0.00106 0.00104 -0.00095 0.00008 2.64988 R50 2.04598 0.00006 0.00032 -0.00738 -0.00706 2.03892 R51 2.70427 -0.00160 -0.00570 0.01601 0.01030 2.71457 A1 1.55271 0.00146 0.00614 -0.01150 -0.00540 1.54731 A2 1.89033 -0.00080 -0.00135 -0.00081 -0.00216 1.88817 A3 2.10409 0.00068 0.00150 -0.03087 -0.02891 2.07518 A4 1.90887 -0.00123 -0.00302 0.02773 0.02365 1.93252 A5 2.27019 0.00055 0.00155 0.00295 0.00496 2.27515 A6 1.97352 -0.00156 -0.00775 0.00876 0.00095 1.97447 A7 1.79264 0.00215 0.00516 -0.02527 -0.02118 1.77146 A8 1.79818 0.00034 0.00046 -0.01577 -0.01596 1.78221 A9 1.87706 -0.00032 -0.00563 0.01380 0.00784 1.88490 A10 1.91204 -0.00075 -0.00936 -0.01383 -0.02324 1.88881 A11 1.93028 0.00001 -0.00516 0.00225 -0.00277 1.92752 A12 1.91245 0.00096 0.00940 -0.02608 -0.01677 1.89568 A13 1.89996 0.00033 0.00843 -0.00635 0.00223 1.90219 A14 1.93115 -0.00022 0.00222 0.02937 0.03179 1.96294 A15 1.95274 -0.00068 -0.00291 0.00653 0.00359 1.95633 A16 1.98114 0.00009 0.00158 -0.02366 -0.02204 1.95910 A17 1.84488 0.00058 0.00853 -0.00049 0.00809 1.85298 A18 1.91895 0.00062 0.00371 0.00156 0.00520 1.92416 A19 1.89011 -0.00004 -0.00287 -0.00252 -0.00544 1.88467 A20 1.87058 -0.00059 -0.00846 0.02004 0.01163 1.88222 A21 1.95721 0.00021 0.00386 -0.01107 -0.00729 1.94992 A22 1.89178 -0.00036 -0.00550 -0.03046 -0.03582 1.85595 A23 1.87114 0.00012 0.00050 0.03224 0.03284 1.90398 A24 1.90002 -0.00017 -0.00226 0.02042 0.01791 1.91792 A25 1.94050 0.00012 0.00396 -0.00485 -0.00100 1.93951 A26 1.90190 0.00007 -0.00089 -0.00730 -0.00797 1.89393 A27 2.16694 -0.00321 -0.01519 0.04919 0.03393 2.20087 A28 2.10547 0.00046 0.00365 -0.01472 -0.01113 2.09434 A29 2.01075 0.00274 0.01153 -0.03460 -0.02309 1.98765 A30 1.93874 -0.00063 -0.00430 0.01520 0.01088 1.94962 A31 1.93443 -0.00004 -0.00188 0.00220 0.00032 1.93475 A32 1.91108 0.00037 0.00282 0.00694 0.00972 1.92080 A33 1.89794 0.00025 0.00113 -0.00853 -0.00740 1.89055 A34 1.89334 0.00015 0.00159 -0.01428 -0.01273 1.88061 A35 1.88711 -0.00008 0.00082 -0.00244 -0.00163 1.88547 A36 1.97189 0.00046 0.00498 -0.00999 -0.00506 1.96683 A37 2.10074 0.00002 -0.00035 -0.01907 -0.01941 2.08133 A38 2.21006 -0.00048 -0.00479 0.02949 0.02472 2.23478 A39 2.08501 -0.00006 0.00011 0.00096 0.00102 2.08604 A40 2.02592 0.00137 0.00642 -0.02505 -0.01869 2.00723 A41 2.17225 -0.00131 -0.00653 0.02410 0.01761 2.18986 A42 2.13803 -0.00041 -0.00191 0.00650 0.00455 2.14259 A43 2.07152 -0.00044 -0.00661 0.02414 0.01755 2.08907 A44 2.07360 0.00085 0.00852 -0.03062 -0.02208 2.05152 A45 1.99094 0.00144 0.00495 -0.01126 -0.00642 1.98453 A46 2.08389 0.00027 -0.00116 -0.00459 -0.00582 2.07807 A47 2.20827 -0.00172 -0.00371 0.01603 0.01224 2.22051 A48 2.04931 -0.00131 -0.00641 0.01135 0.00497 2.05428 A49 2.11020 0.00016 0.00240 -0.01098 -0.00860 2.10159 A50 2.12368 0.00115 0.00401 -0.00037 0.00362 2.12730 A51 2.07553 -0.00260 -0.01144 0.02524 0.01374 2.08928 A52 2.11675 0.00060 0.00174 -0.01339 -0.01162 2.10512 A53 2.09091 0.00200 0.00970 -0.01185 -0.00212 2.08879 A54 1.92582 -0.00016 0.00010 -0.00715 -0.00894 1.91689 A55 2.13560 0.00128 0.01125 -0.02087 -0.01024 2.12536 A56 2.22174 -0.00112 -0.01135 0.02752 0.01532 2.23707 A57 1.93549 -0.00180 -0.00816 0.02404 0.01588 1.95137 A58 2.08637 0.00234 0.01469 -0.03634 -0.02162 2.06475 A59 2.26092 -0.00053 -0.00614 0.01224 0.00613 2.26705 A60 2.07563 -0.00187 -0.00982 0.02232 0.01250 2.08813 A61 2.08706 -0.00102 -0.00494 0.01036 0.00543 2.09249 A62 2.12049 0.00289 0.01476 -0.03267 -0.01793 2.10256 A63 2.12198 -0.00066 -0.00025 0.01511 0.01485 2.13683 A64 2.09512 0.00007 -0.00090 -0.00334 -0.00425 2.09087 A65 2.06608 0.00059 0.00115 -0.01177 -0.01062 2.05546 A66 1.99925 -0.00110 -0.00270 0.01991 0.01672 2.01598 A67 2.12473 0.00069 0.00239 -0.00753 -0.00490 2.11983 A68 2.15921 0.00041 0.00031 -0.01238 -0.01183 2.14738 A69 2.11337 -0.00065 -0.00080 0.00432 0.00349 2.11686 A70 2.10893 -0.00095 -0.00660 0.00457 -0.00206 2.10687 A71 2.06082 0.00160 0.00746 -0.00883 -0.00139 2.05943 A72 2.11475 -0.00053 -0.00240 0.01517 0.01276 2.12751 A73 2.07516 0.00072 0.00374 -0.00456 -0.00084 2.07432 A74 2.09327 -0.00018 -0.00132 -0.01059 -0.01192 2.08134 A75 2.09398 -0.00037 -0.00106 0.00775 0.00668 2.10066 A76 2.09408 0.00040 0.00245 -0.00909 -0.00662 2.08747 A77 2.09509 -0.00003 -0.00135 0.00126 -0.00006 2.09503 A78 2.09038 0.00041 0.00249 -0.00387 -0.00141 2.08897 A79 2.10091 -0.00057 -0.00368 0.01086 0.00716 2.10807 A80 2.09190 0.00016 0.00119 -0.00698 -0.00581 2.08609 A81 2.08774 0.00055 0.00069 -0.01160 -0.01093 2.07682 A82 2.10108 0.00051 -0.00417 0.02375 0.01959 2.12067 A83 2.09435 -0.00106 0.00348 -0.01219 -0.00870 2.08565 A84 3.23421 -0.00821 -0.09069 -0.13286 -0.22355 3.01066 A85 3.17248 -0.00181 -0.03175 0.47215 0.44040 3.61288 D1 0.01816 -0.00031 -0.00876 0.00381 -0.00488 0.01328 D2 3.12803 -0.00033 -0.01353 0.01831 0.00467 3.13270 D3 -0.01004 0.00032 0.00503 -0.01459 -0.00965 -0.01970 D4 -3.12425 0.00012 -0.02051 -0.01269 -0.03275 3.12618 D5 -2.80004 0.00011 0.02525 0.03161 0.05692 -2.74312 D6 -0.72265 0.00067 0.02807 0.00064 0.02862 -0.69402 D7 1.41053 -0.00010 0.02135 0.02970 0.05107 1.46159 D8 -3.13877 -0.00002 -0.00163 -0.06017 -0.06150 3.08291 D9 -0.00579 0.00009 0.00266 -0.08070 -0.07798 -0.08377 D10 -1.00584 0.00036 0.00001 -0.00735 -0.00754 -1.01337 D11 1.09215 0.00005 -0.00407 -0.00903 -0.01297 1.07918 D12 -3.14043 0.00000 -0.00771 -0.01624 -0.02421 3.11854 D13 2.14638 0.00024 -0.00528 0.01788 0.01264 2.15901 D14 -2.03882 -0.00008 -0.00936 0.01621 0.00721 -2.03162 D15 0.01178 -0.00012 -0.01299 0.00900 -0.00403 0.00775 D16 0.00523 -0.00030 -0.00573 0.10848 0.10339 0.10862 D17 3.14134 0.00011 0.00444 0.01594 0.02167 -3.12018 D18 3.13713 -0.00018 -0.00090 0.08518 0.08426 -3.06180 D19 -0.00995 0.00023 0.00927 -0.00737 0.00254 -0.00741 D20 -0.02112 0.00024 0.01007 0.00795 0.01795 -0.00316 D21 -3.12860 0.00025 0.01507 -0.00651 0.00841 -3.12019 D22 0.01344 0.00001 -0.00624 -0.01968 -0.02582 -0.01238 D23 -3.14122 -0.00008 0.00531 -0.00558 -0.00040 3.14156 D24 0.00467 0.00014 0.00119 0.02917 0.02937 0.03403 D25 -3.13697 -0.00010 -0.00183 0.03021 0.02803 -3.10895 D26 -0.00220 0.00035 0.00600 -0.08406 -0.07710 -0.07930 D27 -3.13796 -0.00009 -0.00471 0.01440 0.01141 -3.12656 D28 -0.00169 -0.00031 -0.00450 0.03312 0.02893 0.02724 D29 3.13995 -0.00006 -0.00142 0.03207 0.03030 -3.11294 D30 -0.92809 -0.00028 0.00798 -0.01118 -0.00326 -0.93135 D31 1.25615 0.00008 0.01188 -0.02262 -0.01077 1.24538 D32 -2.98178 -0.00022 0.00785 -0.01131 -0.00353 -2.98531 D33 -3.00522 0.00027 0.01728 0.01195 0.02921 -2.97601 D34 -0.82098 0.00062 0.02117 0.00051 0.02170 -0.79928 D35 1.22428 0.00032 0.01714 0.01183 0.02894 1.25322 D36 1.16390 -0.00026 0.00327 -0.00410 -0.00077 1.16313 D37 -2.93504 0.00009 0.00716 -0.01554 -0.00828 -2.94333 D38 -0.88979 -0.00021 0.00313 -0.00423 -0.00104 -0.89083 D39 1.15334 -0.00045 -0.01248 -0.04406 -0.05677 1.09657 D40 -0.93984 -0.00002 -0.00653 -0.01265 -0.01932 -0.95916 D41 -3.03520 -0.00007 -0.00641 -0.01379 -0.02043 -3.05563 D42 -3.07444 -0.00070 -0.01935 -0.05081 -0.07002 3.13873 D43 1.11556 -0.00028 -0.01340 -0.01940 -0.03257 1.08300 D44 -0.97979 -0.00033 -0.01328 -0.02054 -0.03368 -1.01347 D45 -0.97932 0.00018 -0.00127 -0.05692 -0.05820 -1.03752 D46 -3.07250 0.00061 0.00468 -0.02552 -0.02075 -3.09325 D47 1.11533 0.00056 0.00480 -0.02666 -0.02186 1.09347 D48 -3.10288 0.00031 -0.00091 -0.04152 -0.04260 3.13770 D49 0.04759 0.00030 -0.00022 -0.02249 -0.02270 0.02489 D50 1.12164 0.00049 0.00389 -0.05581 -0.05189 1.06975 D51 -2.01107 0.00048 0.00459 -0.03677 -0.03199 -2.04306 D52 -0.98094 -0.00078 -0.01466 -0.03772 -0.05249 -1.03343 D53 2.16953 -0.00078 -0.01396 -0.01868 -0.03259 2.13694 D54 1.15501 -0.00020 -0.02584 -0.01354 -0.03941 1.11561 D55 -0.95702 -0.00006 -0.02311 -0.01450 -0.03761 -0.99463 D56 -3.03739 -0.00017 -0.02475 -0.01724 -0.04199 -3.07939 D57 -1.06320 -0.00028 -0.02860 0.01147 -0.01714 -1.08034 D58 3.10796 -0.00014 -0.02587 0.01051 -0.01535 3.09261 D59 1.02759 -0.00025 -0.02751 0.00777 -0.01973 1.00786 D60 -3.10176 0.00011 -0.01886 -0.01198 -0.03085 -3.13261 D61 1.06940 0.00025 -0.01613 -0.01294 -0.02906 1.04034 D62 -1.01097 0.00013 -0.01777 -0.01568 -0.03344 -1.04442 D63 1.92591 0.00021 -0.00191 0.00490 0.00299 1.92890 D64 -1.25208 0.00022 -0.00714 0.02058 0.01340 -1.23867 D65 -2.15504 -0.00013 -0.00158 -0.00329 -0.00487 -2.15991 D66 0.95015 -0.00012 -0.00681 0.01239 0.00555 0.95570 D67 -0.10430 -0.00017 -0.00783 0.00596 -0.00182 -0.10612 D68 3.00090 -0.00017 -0.01307 0.02164 0.00860 3.00949 D69 0.00395 0.00004 0.00245 -0.00990 -0.00738 -0.00343 D70 -3.13882 0.00008 0.00296 0.00270 0.00580 -3.13303 D71 3.13710 0.00004 0.00176 -0.02794 -0.02620 3.11091 D72 -0.00567 0.00008 0.00226 -0.01534 -0.01302 -0.01869 D73 3.13794 -0.00007 -0.00218 -0.00228 -0.00417 3.13377 D74 0.00537 -0.00005 -0.00208 -0.00570 -0.00756 -0.00219 D75 0.00447 -0.00005 -0.00141 0.01472 0.01314 0.01761 D76 -3.12811 -0.00003 -0.00131 0.01130 0.00976 -3.11835 D77 -3.13989 -0.00001 -0.00068 0.01954 0.01889 -3.12100 D78 0.00143 0.00001 -0.00001 0.01384 0.01386 0.01529 D79 0.00284 -0.00004 -0.00117 0.00731 0.00623 0.00908 D80 -3.13901 -0.00003 -0.00049 0.00161 0.00120 -3.13782 D81 -0.00063 -0.00000 -0.00044 -0.00658 -0.00702 -0.00765 D82 -3.14129 0.00003 0.00092 -0.00656 -0.00564 3.13626 D83 3.13193 -0.00003 -0.00062 -0.00289 -0.00351 3.12842 D84 -0.00873 0.00001 0.00075 -0.00286 -0.00212 -0.01086 D85 0.00082 -0.00028 -0.00073 0.02248 0.02175 0.02257 D86 3.11151 -0.00000 0.02811 0.01938 0.04774 -3.12394 D87 -3.12660 -0.00020 -0.01325 0.00739 -0.00596 -3.13257 D88 -0.01591 0.00008 0.01559 0.00429 0.02002 0.00410 D89 2.89887 0.00030 0.27483 0.03798 0.31272 -3.07159 D90 -0.24216 0.00022 0.27504 0.04383 0.31881 0.07665 D91 -0.25757 0.00022 0.28796 0.05375 0.34176 0.08419 D92 2.88458 0.00015 0.28816 0.05960 0.34785 -3.05075 D93 -3.14097 -0.00000 -0.00034 0.00300 0.00265 -3.13832 D94 0.00149 -0.00002 -0.00091 0.00224 0.00135 0.00283 D95 0.00089 -0.00002 -0.00102 0.00875 0.00777 0.00865 D96 -3.13984 -0.00003 -0.00160 0.00799 0.00646 -3.13337 D97 3.13994 0.00003 0.00111 -0.00327 -0.00216 3.13778 D98 -0.00253 0.00004 0.00168 -0.00250 -0.00084 -0.00338 D99 -0.00257 -0.00001 -0.00025 -0.00330 -0.00354 -0.00611 D100 3.13815 0.00001 0.00032 -0.00252 -0.00223 3.13592 D101 3.12841 0.00004 0.01455 0.00374 0.01830 -3.13648 D102 -0.02619 0.00005 0.03025 0.00932 0.03962 0.01343 D103 -0.01374 0.00011 0.01434 -0.00201 0.01233 -0.00140 D104 3.11485 0.00012 0.03004 0.00357 0.03365 -3.13468 D105 -3.13036 -0.00002 -0.01222 -0.00424 -0.01641 3.13641 D106 0.00554 0.00005 -0.00644 0.00057 -0.00581 -0.00028 D107 0.01177 -0.00009 -0.01202 0.00141 -0.01061 0.00116 D108 -3.13551 -0.00002 -0.00624 0.00622 -0.00001 -3.13553 D109 0.00754 -0.00010 -0.00800 0.00863 0.00062 0.00816 D110 3.13991 -0.00002 0.00228 -0.00060 0.00164 3.14155 D111 -3.12139 -0.00009 -0.02330 0.00310 -0.02013 -3.14152 D112 0.01098 -0.00001 -0.01302 -0.00613 -0.01912 -0.00814 D113 -0.00362 0.00005 0.00337 -0.00731 -0.00397 -0.00759 D114 3.13716 0.00002 0.00489 0.00309 0.00798 -3.13805 D115 -3.13946 -0.00002 -0.00247 -0.01219 -0.01464 3.12908 D116 0.00132 -0.00006 -0.00096 -0.00179 -0.00270 -0.00138 D117 0.00093 0.00005 -0.00098 -0.01433 -0.01531 -0.01438 D118 3.13803 0.00013 0.00305 -0.02357 -0.02055 3.11747 D119 -3.13144 -0.00003 -0.01127 -0.00504 -0.01629 3.13546 D120 0.00566 0.00004 -0.00724 -0.01427 -0.02154 -0.01587 D121 -0.00286 -0.00003 0.00326 0.01366 0.01690 0.01404 D122 -3.13998 -0.00011 -0.00075 0.02277 0.02196 -3.11802 D123 3.13954 0.00000 0.00175 0.00331 0.00510 -3.13855 D124 0.00242 -0.00007 -0.00226 0.01242 0.01016 0.01259 Item Value Threshold Converged? Maximum Force 0.008205 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 1.365602 0.001800 NO RMS Displacement 0.207307 0.001200 NO Predicted change in Energy=-6.116758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.724143 -1.708218 2.569006 2 9 0 -3.660448 -1.322547 1.707918 3 9 0 -7.091582 -1.192430 -1.487512 4 8 0 -0.936108 0.280240 -1.269697 5 7 0 -2.019342 2.066467 0.736559 6 7 0 1.533403 -0.996160 0.221691 7 7 0 -1.619221 2.745365 -0.364873 8 7 0 -3.280665 3.841759 0.726915 9 7 0 8.651440 0.652455 -1.692225 10 6 0 -1.594844 -0.231215 -0.139381 11 6 0 -0.911389 -1.578293 0.248167 12 6 0 -1.406070 0.775939 1.030738 13 6 0 -3.082176 -0.495555 -0.455983 14 6 0 -0.844621 -2.552625 -0.934878 15 6 0 0.455124 -1.374634 0.830323 16 6 0 -4.031186 -1.005697 0.426943 17 6 0 -3.579698 -0.249274 -1.744938 18 6 0 2.638446 -0.934682 1.058343 19 6 0 -5.369414 -1.248311 0.124002 20 6 0 -4.908160 -0.475838 -2.095972 21 6 0 -2.941781 2.761437 1.412018 22 6 0 2.364665 -1.270379 2.357802 23 6 0 -5.794222 -0.974279 -1.150481 24 6 0 3.924746 -0.521857 0.505090 25 6 0 -2.423557 3.787154 -0.337565 26 6 0 5.097793 -0.513848 1.262473 27 6 0 4.006833 -0.109526 -0.822960 28 6 0 6.311499 -0.109519 0.711856 29 6 0 5.209851 0.298995 -1.393720 30 6 0 6.378310 0.309078 -0.618527 31 6 0 7.611047 0.758838 -1.202976 32 1 0 -1.541982 -2.028621 1.021846 33 1 0 -0.340974 0.969816 1.186639 34 1 0 -1.823732 0.386735 1.952583 35 1 0 -0.220809 -2.165892 -1.740986 36 1 0 -1.844315 -2.747132 -1.336433 37 1 0 -0.417683 -3.507652 -0.611154 38 1 0 -1.088278 1.241944 -1.301024 39 1 0 -2.917772 0.127201 -2.511170 40 1 0 -6.038076 -1.644094 0.876404 41 1 0 -5.255566 -0.269225 -3.098558 42 1 0 -3.370699 2.392637 2.333590 43 1 0 3.016523 -1.296888 3.218353 44 1 0 -2.395981 4.540063 -1.109628 45 1 0 5.089824 -0.831568 2.299794 46 1 0 3.103977 -0.103408 -1.426526 47 1 0 7.202083 -0.113955 1.322453 48 1 0 5.252244 0.618014 -2.423557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.484958 0.000000 3 F 8.820824 4.690457 0.000000 4 O 4.630986 4.342482 6.332935 0.000000 5 N 5.013265 3.888726 6.426081 2.896389 0.000000 6 N 2.582986 5.412160 8.794899 3.154665 4.718768 7 N 5.825239 5.001098 6.834712 2.713336 1.354308 8 N 7.087597 5.270357 6.691026 4.708272 2.177772 9 N 9.304456 12.924558 15.852074 9.604070 11.034674 10 C 3.859352 2.978294 5.740689 1.404683 2.495358 11 C 2.842207 3.123076 6.430883 2.399722 3.840621 12 C 3.615953 3.153480 6.522354 2.399705 1.458803 13 C 5.010906 2.387631 4.198216 2.422725 3.019227 14 C 3.930807 4.052942 6.417169 2.854049 5.050711 15 C 1.790717 4.208422 7.896729 3.014003 4.239452 16 C 5.262616 1.370671 3.614696 3.756558 3.685319 17 C 6.265914 3.616718 3.645427 2.737665 3.735665 18 C 2.558323 6.344167 10.060877 4.435452 5.550264 19 C 6.581869 2.331281 2.359229 4.892144 4.752469 20 C 7.416442 4.091856 2.377196 4.126934 4.778264 21 C 5.895375 4.157279 6.423488 4.167813 1.337954 22 C 1.711029 6.060285 10.208482 5.143760 5.743038 23 C 7.540711 3.583954 1.358059 5.018894 5.201612 24 C 3.988867 7.721598 11.215151 5.236519 6.487310 25 C 6.968162 5.641183 6.921639 3.921711 2.068307 26 C 4.718301 8.806770 12.514142 6.591693 7.588691 27 C 4.983703 8.164800 11.170905 4.978368 6.594075 28 C 6.101097 10.094716 13.625435 7.523714 8.610368 29 C 6.312977 9.535815 12.391868 6.147239 7.741013 30 C 6.797018 10.433178 13.581150 7.343402 8.685922 31 C 8.230654 11.825906 14.834274 8.560804 9.910403 32 H 2.762550 2.336051 6.147695 3.308941 4.132676 33 H 3.196448 4.067624 7.576087 2.619787 2.054784 34 H 3.355663 2.520919 6.486775 3.343995 2.082901 35 H 4.436038 4.943408 6.944018 2.591780 5.223582 36 H 4.788400 3.820453 5.474828 3.161372 5.243918 37 H 3.828203 4.546240 7.118229 3.879505 5.954195 38 H 5.192828 4.716610 6.480788 0.974173 2.387146 39 H 6.514637 4.522615 4.495552 2.343431 3.887888 40 H 6.971128 2.539277 2.627161 5.859940 5.471567 41 H 8.363546 5.172630 2.611270 4.722749 5.535045 42 H 5.800015 3.778626 6.426391 4.834577 2.117324 43 H 2.417819 6.845729 11.150330 6.184918 6.544570 44 H 7.893576 6.626285 7.419767 4.505880 3.109492 45 H 4.460959 8.783998 12.761683 7.091490 7.834701 46 H 4.919685 7.554369 10.253737 4.061289 5.969564 47 H 6.786698 10.936354 14.607116 8.550133 9.493797 48 H 7.130270 10.013538 12.510952 6.304061 8.059796 6 7 8 9 10 6 N 0.000000 7 N 4.927687 0.000000 8 N 6.843680 2.270347 0.000000 9 N 7.552977 10.565445 12.585668 0.000000 10 C 3.240593 2.985209 4.492391 10.400892 0.000000 11 C 2.513282 4.423897 5.934613 10.009449 1.559463 12 C 3.526385 2.423180 3.606337 10.420331 1.555369 13 C 4.691845 3.556979 4.500104 11.854281 1.543460 14 C 3.068425 5.384572 7.041592 10.050935 2.566047 15 C 1.294743 4.765060 6.416975 8.812034 2.539706 16 C 5.568381 4.529351 4.914376 12.964928 2.618455 17 C 5.528948 3.836133 4.789157 12.264446 2.552995 18 C 1.387403 5.804827 7.613154 6.800054 4.455351 19 C 6.908112 5.500218 5.534906 14.265201 3.918065 20 C 6.865568 4.918330 5.409165 13.612451 3.855664 21 C 5.963529 2.215122 1.323368 12.185521 3.630020 22 C 2.308498 6.277779 7.788678 7.721629 4.795153 23 C 7.455026 5.646553 5.747765 14.547058 4.382834 24 C 2.454344 6.493623 8.426643 5.343111 5.564683 25 C 6.233007 1.316444 1.367748 11.589521 4.107716 26 C 3.744427 7.641270 9.458155 4.766436 6.843718 27 C 2.827591 6.325561 8.433409 4.786295 5.644544 28 C 4.884322 8.497413 10.374123 3.440282 7.952967 29 C 4.219390 7.326628 9.441247 3.472546 6.939623 30 C 5.087508 8.364229 10.372360 2.537294 8.005791 31 C 6.484401 9.478742 11.482956 1.154600 9.319864 32 H 3.341289 4.971911 6.129549 10.883943 2.140540 33 H 2.882615 2.682103 4.135358 9.447333 2.184718 34 H 4.022280 3.312939 3.944883 11.094344 2.193300 35 H 2.880561 5.288638 7.179493 9.309257 2.862881 36 H 4.111281 5.582305 7.052233 11.038327 2.797322 37 H 3.287546 6.372171 8.000058 10.036145 3.513305 38 H 3.768418 1.848934 3.959563 9.765380 1.943250 39 H 5.342604 3.625964 4.941137 11.610049 2.739340 40 H 7.627304 6.350937 6.141681 15.088204 4.771830 41 H 7.592271 5.457453 5.952702 14.008286 4.707341 42 H 6.324103 3.236325 2.165517 12.797158 4.019185 43 H 3.357092 7.118247 8.501032 7.724378 5.802994 44 H 6.918253 2.092596 2.154806 11.725972 4.934399 45 H 4.122345 8.056437 9.714886 5.551906 7.141063 46 H 2.445471 5.617047 7.808029 5.605022 4.873603 47 H 5.841566 9.425400 11.220087 3.431663 8.918331 48 H 4.840731 7.482034 9.650313 3.477149 7.267825 11 12 13 14 15 11 C 0.000000 12 C 2.529731 0.000000 13 C 2.525958 2.576115 0.000000 14 C 1.534072 3.906176 3.076935 0.000000 15 C 1.499247 2.851171 3.865211 2.488561 0.000000 16 C 3.176942 3.229556 1.392991 3.794962 4.519493 17 C 3.585893 3.671525 1.403419 3.666370 4.917133 18 C 3.697560 4.391480 5.933931 4.326942 2.238849 19 C 4.471945 4.541790 2.476789 4.826615 5.868569 20 C 4.762832 4.858795 2.454418 4.708878 6.175423 21 C 4.930548 2.538894 3.757278 6.176185 5.383718 22 C 3.908695 4.490764 6.179467 4.773406 2.447530 23 C 5.114988 5.203542 2.840193 5.199635 6.567967 24 C 4.956841 5.511641 7.072575 5.379999 3.587657 25 C 5.605154 3.460483 4.334673 6.560687 6.024518 26 C 6.186448 6.634568 8.358548 6.655618 4.741527 27 C 5.243424 5.789625 7.108990 5.433034 4.116852 28 C 7.385284 7.774741 9.473859 7.738899 5.992635 29 C 6.609810 7.062286 8.382624 6.708123 5.509522 30 C 7.579778 7.970860 9.496033 7.775613 6.325992 31 C 8.955441 9.289681 10.792429 9.084932 7.739072 32 H 1.094998 2.807866 2.628016 2.142349 2.110169 33 H 2.774700 1.093765 3.515637 4.142714 2.501435 34 H 2.756581 1.084306 2.857150 4.235083 3.091128 35 H 2.186070 4.212086 3.553685 1.090190 2.773916 36 H 2.178874 4.267036 2.716081 1.094745 3.444707 37 H 2.169009 4.692746 4.024466 1.095057 2.718348 38 H 3.222580 2.399014 2.776441 3.819972 3.710958 39 H 3.814213 3.905281 2.153752 3.736859 4.979710 40 H 5.165456 5.228371 3.439730 5.574778 6.498953 41 H 5.637916 5.741260 3.429001 5.417736 7.019261 42 H 5.115221 2.858479 4.025745 6.443568 5.575757 43 H 4.932513 5.351785 7.164985 5.808152 3.502784 44 H 6.440645 4.441815 5.124019 7.262471 6.846594 45 H 6.386026 6.811110 8.630689 6.974437 4.892310 46 H 4.593806 5.210751 6.274092 4.672453 3.704836 47 H 8.314253 8.658943 10.443870 8.705865 6.881348 48 H 7.067691 7.502682 8.635621 7.031421 6.129498 16 17 18 19 20 16 C 0.000000 17 C 2.343732 0.000000 18 C 6.699829 6.855179 0.000000 19 C 1.393373 2.773823 8.068283 0.000000 20 C 2.723037 1.392611 8.192161 2.395361 0.000000 21 C 4.043325 4.408820 6.702635 4.861119 5.162615 22 C 6.686193 7.294558 1.369760 8.050238 8.565125 23 C 2.365913 2.404813 8.717245 1.371080 1.388346 24 C 7.971014 7.839235 1.459823 9.330294 9.208033 25 C 5.112765 4.428331 7.061739 5.852096 5.238162 26 C 9.180321 9.187675 2.503429 10.554525 10.554605 27 C 8.183833 7.643626 2.468332 9.492501 9.012871 28 C 10.385348 10.192701 3.780511 11.751007 11.571466 29 C 9.508618 8.813633 3.761210 10.799005 10.171906 30 C 10.544157 10.037055 4.283154 11.873745 11.409791 31 C 11.887465 11.249124 5.719120 13.201587 12.611598 32 H 2.756161 3.869555 4.321344 4.008023 4.843870 33 H 4.254110 4.535378 3.538434 5.597722 5.807291 34 H 3.023127 4.142413 4.738865 4.311490 5.162220 35 H 4.534858 3.867243 4.186581 5.552321 4.995353 36 H 3.305223 3.068831 5.395839 4.099471 3.888808 37 H 4.516063 4.679832 4.329817 5.492242 5.617915 38 H 4.086376 2.937340 4.918616 5.153659 4.263122 39 H 3.340009 1.080274 6.688840 3.853144 2.120776 40 H 2.153410 3.854942 8.707377 1.081602 3.387706 41 H 3.804031 2.154349 8.946401 3.369935 1.080999 42 H 3.952243 4.863925 6.986210 4.704641 5.496631 43 H 7.585972 8.321171 2.222561 8.938753 9.576887 44 H 5.982508 4.974189 7.747153 6.623325 5.695891 45 H 9.312932 9.584337 2.749742 10.691277 10.927441 46 H 7.426980 6.692846 2.661261 8.689839 8.048677 47 H 11.304135 11.210441 4.644365 12.679337 12.588668 48 H 9.846008 8.900332 4.622384 11.081194 10.224365 21 22 23 24 25 21 C 0.000000 22 C 6.731153 0.000000 23 C 5.353354 8.886121 0.000000 24 C 7.664968 2.535090 9.869343 0.000000 25 C 2.093249 7.467979 5.890115 7.718717 0.000000 26 C 8.682431 3.040078 11.165587 1.396328 8.810757 27 C 7.843519 3.763182 9.844579 1.393007 7.534562 28 C 9.713691 4.431053 12.278623 2.430918 9.622190 29 C 8.965762 4.963057 11.080163 2.435318 8.458820 30 C 9.848922 5.240474 12.251551 2.823640 9.468305 31 C 11.054898 6.657431 13.516940 4.259869 10.517267 32 H 5.005630 4.197808 4.890009 5.694075 6.037252 33 H 3.166212 3.702780 6.243360 4.570117 3.820699 34 H 2.679823 4.522488 5.219784 5.997148 4.143358 35 H 6.451643 4.928152 5.729883 4.993329 6.500803 36 H 6.253220 5.791690 4.333515 6.451753 6.635522 37 H 7.054486 4.643440 5.967916 5.386804 7.570506 38 H 3.620074 5.623308 5.203865 5.612794 3.031388 39 H 4.725589 7.318760 3.367298 7.505941 4.285331 40 H 5.411343 8.540507 2.148576 10.032703 6.636032 41 H 5.906252 9.425608 2.140621 9.865507 5.665471 42 H 1.081332 6.805342 5.417411 8.066053 3.158611 43 H 7.431974 1.079894 9.839716 2.964345 8.251455 44 H 3.133705 8.273334 6.477475 8.257236 1.078756 45 H 8.843331 2.760871 11.418721 2.162010 9.205386 46 H 7.267452 4.028590 8.944974 2.140070 6.846600 47 H 10.543902 5.080342 13.257431 3.402264 10.517948 48 H 9.297739 5.896231 11.233011 3.411529 8.562285 26 27 28 29 30 26 C 0.000000 27 C 2.388033 0.000000 28 C 1.392746 2.768961 0.000000 29 C 2.780042 1.392807 2.411216 0.000000 30 C 2.419729 2.416801 1.396283 1.402256 0.000000 31 C 3.743610 3.726772 2.471731 2.452260 1.436491 32 H 6.814621 6.154314 8.090501 7.539231 8.419423 33 H 5.638014 4.909877 6.756166 6.157915 6.988846 34 H 7.013902 6.476527 8.244250 7.789528 8.595937 35 H 6.327523 4.790028 7.274349 5.973972 7.136789 36 H 7.741753 6.438676 8.813047 7.683972 8.801554 37 H 6.549337 5.582872 7.653728 6.839014 7.794421 38 H 6.922557 5.292936 7.786837 6.369001 7.555526 39 H 8.882602 7.131356 9.778720 8.205880 9.488536 40 H 11.199737 10.302569 12.445642 11.638081 12.657660 41 H 11.237014 9.539176 12.179563 10.618583 11.909326 42 H 9.017223 8.405511 10.130931 9.586554 10.397086 43 H 2.961470 4.326980 4.306883 5.350585 5.348120 44 H 9.344813 7.918136 10.037760 8.712981 9.753491 45 H 1.084916 3.383164 2.129646 3.864534 3.387900 46 H 3.372607 1.086038 3.854985 2.144227 3.397684 47 H 2.142789 3.848693 1.079809 3.393687 2.150572 48 H 3.858988 2.154595 3.388531 1.078951 2.149791 31 32 33 34 35 31 C 0.000000 32 H 9.823324 0.000000 33 H 8.305986 3.234223 0.000000 34 H 9.955455 2.603767 1.767831 0.000000 35 H 8.377438 3.065547 4.291630 4.767360 0.000000 36 H 10.085311 2.483776 4.737260 4.543036 1.771235 37 H 9.111185 2.473513 4.825521 4.869904 1.765106 38 H 8.713280 4.037099 2.611701 3.443579 3.543926 39 H 10.628563 4.361487 4.585159 4.603192 3.622853 40 H 14.014153 4.514851 6.275806 4.800325 6.400281 41 H 13.046067 5.819271 6.637118 6.141806 5.548794 42 H 11.652268 4.961090 3.538241 2.561624 6.877802 43 H 6.699539 5.112733 4.531953 5.278715 5.985861 44 H 10.697989 6.958456 4.716202 5.191795 7.078122 45 H 4.599495 6.859076 5.829036 7.028661 6.805229 46 H 4.594248 5.593381 4.455124 5.995076 3.925167 47 H 2.703112 8.956281 7.621726 9.061627 8.288210 48 H 2.659624 8.064551 6.666436 8.323073 6.178216 36 37 38 39 40 36 H 0.000000 37 H 1.771919 0.000000 38 H 4.060243 4.846058 0.000000 39 H 3.285439 4.803401 2.460519 0.000000 40 H 4.868365 6.105284 6.129512 4.934516 0.000000 41 H 4.569655 6.330853 4.783414 2.442838 4.278190 42 H 6.497396 7.225319 4.443418 5.367407 5.053068 43 H 6.817406 5.598782 6.612097 8.370862 9.359009 44 H 7.311566 8.302280 3.553071 4.659393 7.446676 45 H 8.060633 6.779946 7.445420 9.390750 11.247951 46 H 5.610971 4.965461 4.404626 6.122997 9.552714 47 H 9.789821 8.562525 8.800635 10.824337 13.335745 48 H 7.928884 7.242513 6.469280 8.185214 11.978239 41 42 43 44 45 41 H 0.000000 42 H 6.336124 0.000000 43 H 10.458820 7.429133 0.000000 44 H 5.938208 4.173400 9.060719 0.000000 45 H 11.682701 9.054120 2.314919 9.824248 0.000000 46 H 8.526731 7.892411 4.796556 7.204984 4.284771 47 H 13.219775 10.912796 4.744753 10.940646 2.435529 48 H 10.566782 10.006742 6.363683 8.695069 4.943452 46 47 48 46 H 0.000000 47 H 4.934720 0.000000 48 H 2.475797 4.286052 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691649 0.0624132 0.0594247 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 3080.3783602449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.79D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.002963 -0.010327 -0.009246 Rot= 1.000000 0.000210 0.000450 0.000288 Ang= 0.07 deg. B after Tr= -0.003181 -0.004713 -0.007257 Rot= 0.999980 0.006161 0.001028 -0.000685 Ang= 0.72 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3345 3011. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1636 725. Error on total polarization charges = 0.02169 SCF Done: E(RB3LYP) = -1795.80987766 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0033 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004702832 0.001300429 -0.009364363 2 9 0.001567334 0.002709690 -0.001541364 3 9 0.003193200 0.000326748 0.000973429 4 8 0.002560041 -0.003560516 -0.007520042 5 7 0.013798091 -0.014372321 0.012122767 6 7 -0.002206785 -0.002592315 -0.000429289 7 7 -0.011229260 0.001154086 0.000793475 8 7 0.011778034 0.006240703 -0.002976296 9 7 0.011386921 0.017734194 -0.005453584 10 6 -0.000788433 0.000577768 0.006775001 11 6 -0.001507835 -0.003491666 -0.002615806 12 6 0.001177617 0.003365228 0.001024749 13 6 -0.006831602 0.002053996 -0.006261297 14 6 -0.001054284 -0.004969365 -0.004146106 15 6 0.007415867 -0.003604450 0.013443965 16 6 -0.000957424 -0.002999700 0.008030742 17 6 -0.004055261 0.000680238 -0.001365210 18 6 -0.010559606 -0.000660970 0.001656407 19 6 0.004240413 -0.002176509 0.009941552 20 6 -0.003438238 -0.000165920 -0.003115356 21 6 -0.011338983 -0.009503438 -0.004456467 22 6 0.006166821 -0.001331715 0.007102125 23 6 0.004487301 0.004339205 -0.008889057 24 6 0.003054970 0.001460359 0.000835252 25 6 -0.008771173 0.016411977 -0.004111761 26 6 0.010578922 -0.001396305 0.004292531 27 6 -0.000220737 0.003245598 -0.016800238 28 6 -0.002572291 -0.000116333 0.007292782 29 6 -0.003436258 0.000000106 0.005963542 30 6 -0.009336394 0.014997035 -0.003608541 31 6 -0.004451764 -0.034465802 0.004887391 32 1 0.003069855 0.000940490 -0.000821912 33 1 -0.001844635 -0.004182669 -0.001687834 34 1 -0.003127469 0.001170864 0.002477571 35 1 -0.000177113 0.001383638 0.000958230 36 1 0.001651553 0.000175956 0.001018299 37 1 -0.001242349 0.001626092 0.000314896 38 1 0.001232032 0.001997203 -0.000972612 39 1 0.002330631 0.000304804 0.001470396 40 1 0.000424908 -0.000123036 0.000755937 41 1 -0.000072847 0.000268478 -0.001371415 42 1 -0.000596883 0.002597663 -0.001106357 43 1 0.002124250 0.000538265 -0.002357637 44 1 -0.000278301 0.000932949 -0.000111909 45 1 -0.000232661 0.000075779 -0.001299694 46 1 0.002640181 -0.000431249 0.001286829 47 1 0.001680254 0.000505379 0.001377836 48 1 -0.001527777 0.001029358 -0.002411556 ------------------------------------------------------------------- Cartesian Forces: Max 0.034465802 RMS 0.006126648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031998763 RMS 0.004258744 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 101 102 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.00389 0.00000 0.00001 0.00266 0.00400 Eigenvalues --- 0.00581 0.00747 0.00884 0.01056 0.01311 Eigenvalues --- 0.01464 0.01520 0.01761 0.01884 0.02016 Eigenvalues --- 0.02049 0.02074 0.02110 0.02116 0.02140 Eigenvalues --- 0.02149 0.02158 0.02168 0.02176 0.02191 Eigenvalues --- 0.02227 0.02251 0.02271 0.02281 0.02305 Eigenvalues --- 0.02359 0.02396 0.02478 0.02552 0.02907 Eigenvalues --- 0.03046 0.03834 0.04421 0.04648 0.04935 Eigenvalues --- 0.05190 0.05350 0.05492 0.05602 0.06239 Eigenvalues --- 0.07029 0.07429 0.08357 0.09272 0.12134 Eigenvalues --- 0.12415 0.14135 0.15149 0.15387 0.15637 Eigenvalues --- 0.15854 0.15977 0.15998 0.16003 0.16011 Eigenvalues --- 0.16038 0.16087 0.16149 0.16300 0.16888 Eigenvalues --- 0.17285 0.17918 0.18610 0.20008 0.20323 Eigenvalues --- 0.21640 0.22165 0.22429 0.22651 0.22946 Eigenvalues --- 0.23505 0.23896 0.24027 0.24362 0.24678 Eigenvalues --- 0.24839 0.25007 0.25037 0.25400 0.25823 Eigenvalues --- 0.26166 0.27170 0.27732 0.28484 0.30325 Eigenvalues --- 0.30857 0.31112 0.31891 0.32757 0.34144 Eigenvalues --- 0.34491 0.34665 0.34700 0.34974 0.35079 Eigenvalues --- 0.35176 0.35607 0.35639 0.35690 0.35766 Eigenvalues --- 0.35781 0.35790 0.36010 0.36094 0.36170 Eigenvalues --- 0.36430 0.37596 0.38833 0.39448 0.41226 Eigenvalues --- 0.41534 0.42153 0.42921 0.43628 0.44574 Eigenvalues --- 0.45431 0.45885 0.46564 0.46958 0.47320 Eigenvalues --- 0.47565 0.48410 0.49226 0.49681 0.50372 Eigenvalues --- 0.52249 0.52979 0.55778 0.57955 0.60943 Eigenvalues --- 0.97807 1.28101 2.31058 RFO step: Lambda=-3.89183978D-03 EMin=-3.89181891D-03 I= 1 Eig= -3.89D-03 Dot1= -5.22D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.22D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.86D-08. Quartic linear search produced a step of -0.99883. Iteration 1 RMS(Cart)= 0.15776763 RMS(Int)= 0.01644949 Iteration 2 RMS(Cart)= 0.02201795 RMS(Int)= 0.00252830 Iteration 3 RMS(Cart)= 0.00360466 RMS(Int)= 0.00030523 Iteration 4 RMS(Cart)= 0.00007215 RMS(Int)= 0.00029995 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38396 -0.00634 -0.05317 0.00960 -0.04365 3.34032 R2 3.23338 0.00468 0.01967 0.00219 0.02180 3.25517 R3 2.59019 -0.00164 -0.01096 -0.00515 -0.01611 2.57409 R4 2.56636 -0.00334 -0.00216 -0.00362 -0.00577 2.56059 R5 2.65447 0.00804 0.02705 0.02233 0.04938 2.70385 R6 1.84092 0.00181 0.00074 0.00682 0.00756 1.84848 R7 2.55927 0.00856 0.01283 0.00626 0.01933 2.57860 R8 2.75674 0.00583 0.00198 0.00448 0.00646 2.76320 R9 2.52837 0.00606 0.01398 -0.00302 0.01114 2.53951 R10 2.44671 -0.00193 0.00496 0.00156 0.00654 2.45325 R11 2.62181 -0.00006 -0.00790 0.00769 -0.00011 2.62170 R12 2.48772 0.00932 0.01410 -0.00075 0.01331 2.50103 R13 2.50080 0.00872 0.00524 0.00611 0.01122 2.51203 R14 2.58467 -0.00829 -0.01826 0.00066 -0.01786 2.56681 R15 2.18188 0.01094 0.00447 0.00451 0.00898 2.19086 R16 2.94696 0.01012 0.02432 0.02392 0.04824 2.99520 R17 2.93922 0.00268 -0.00291 0.01839 0.01548 2.95470 R18 2.91672 -0.00147 0.00090 0.01544 0.01634 2.93306 R19 2.89898 0.00252 0.00959 0.00491 0.01449 2.91347 R20 2.83317 0.00728 0.02475 0.01047 0.03522 2.86838 R21 2.06925 -0.00273 -0.00717 -0.00856 -0.01573 2.05352 R22 2.06692 -0.00278 -0.00669 -0.00166 -0.00835 2.05857 R23 2.04904 0.00289 0.00620 -0.00557 0.00063 2.04967 R24 2.63237 -0.00187 0.00503 0.01201 0.01706 2.64943 R25 2.65208 0.00063 -0.00799 0.00533 -0.00267 2.64941 R26 2.06016 -0.00032 -0.00188 -0.00274 -0.00462 2.05554 R27 2.06877 -0.00191 -0.00635 -0.00133 -0.00768 2.06109 R28 2.06936 -0.00181 -0.00591 -0.00348 -0.00939 2.05997 R29 2.63309 -0.00629 -0.01563 -0.00686 -0.02246 2.61063 R30 2.63165 -0.00220 0.00078 -0.00152 -0.00077 2.63089 R31 2.04142 0.00049 0.00178 -0.00299 -0.00121 2.04022 R32 2.58847 0.00125 0.00581 -0.00418 0.00169 2.59016 R33 2.75866 0.00878 0.02678 0.00948 0.03626 2.79492 R34 2.59097 0.01112 0.02564 0.00771 0.03336 2.62432 R35 2.04393 0.00031 0.00025 0.00261 0.00286 2.04679 R36 2.62359 -0.00141 -0.00870 -0.00154 -0.01025 2.61334 R37 2.04279 0.00135 0.00235 0.00334 0.00570 2.04849 R38 2.04342 -0.00160 -0.00459 -0.00010 -0.00468 2.03874 R39 2.04070 -0.00061 -0.00338 0.00318 -0.00020 2.04050 R40 2.63868 0.00755 0.01767 0.00266 0.02032 2.65900 R41 2.63240 0.01026 0.02219 0.01827 0.04045 2.67285 R42 2.03855 0.00073 0.00097 0.00063 0.00160 2.04016 R43 2.63191 -0.00535 -0.01362 -0.00777 -0.02138 2.61053 R44 2.05019 -0.00126 -0.00441 0.00000 -0.00440 2.04579 R45 2.63202 -0.00518 -0.01064 -0.00759 -0.01823 2.61379 R46 2.05231 -0.00291 -0.00874 -0.00632 -0.01505 2.03726 R47 2.63859 0.00526 0.01556 0.00934 0.02490 2.66349 R48 2.04054 0.00031 0.00549 0.00070 0.00619 2.04673 R49 2.64988 0.00243 0.00098 0.00315 0.00414 2.65402 R50 2.03892 0.00254 0.00738 0.00272 0.01010 2.04903 R51 2.71457 0.00255 -0.01610 -0.00493 -0.02103 2.69355 A1 1.54731 0.00225 0.01164 0.00289 0.01354 1.56086 A2 1.88817 0.00295 0.00078 -0.00329 -0.00251 1.88566 A3 2.07518 0.01346 0.03041 0.03235 0.06247 2.13764 A4 1.93252 -0.01362 -0.02670 0.00302 -0.02303 1.90949 A5 2.27515 0.00020 -0.00338 -0.03544 -0.03912 2.23603 A6 1.97447 0.00056 -0.00884 0.00646 -0.00297 1.97150 A7 1.77146 0.01236 0.02640 0.00965 0.03667 1.80813 A8 1.78221 0.00596 0.01641 0.02459 0.04087 1.82309 A9 1.88490 -0.00493 -0.01356 -0.03135 -0.04418 1.84073 A10 1.88881 0.00549 0.01368 -0.04335 -0.02918 1.85963 A11 1.92752 0.00143 -0.00248 0.00854 0.00619 1.93371 A12 1.89568 0.00438 0.02632 0.01381 0.03944 1.93512 A13 1.90219 0.00215 0.00635 0.02944 0.03525 1.93744 A14 1.96294 -0.00841 -0.02950 0.02049 -0.01039 1.95256 A15 1.95633 -0.00319 -0.00655 0.02591 0.01900 1.97533 A16 1.95910 0.00581 0.02363 0.00969 0.03311 1.99221 A17 1.85298 -0.00031 0.00060 0.00747 0.00851 1.86148 A18 1.92416 -0.00175 -0.00143 -0.00136 -0.00380 1.92036 A19 1.88467 0.00147 0.00252 -0.01597 -0.01389 1.87078 A20 1.88222 -0.00208 -0.02023 -0.02897 -0.04936 1.83285 A21 1.94992 0.00784 0.01121 0.00939 0.02050 1.97042 A22 1.85595 0.00251 0.03019 0.01044 0.04064 1.89660 A23 1.90398 -0.00665 -0.03229 -0.02507 -0.05721 1.84677 A24 1.91792 -0.00454 -0.02019 -0.00159 -0.02213 1.89580 A25 1.93951 -0.00081 0.00502 0.01366 0.01882 1.95833 A26 1.89393 0.00163 0.00706 -0.00766 -0.00029 1.89363 A27 2.20087 -0.01166 -0.04935 0.00614 -0.04359 2.15728 A28 2.09434 0.00362 0.01482 0.00599 0.02040 2.11475 A29 1.98765 0.00806 0.03480 -0.01127 0.02318 2.01083 A30 1.94962 -0.00206 -0.01524 0.01717 0.00198 1.95159 A31 1.93475 0.00026 -0.00223 -0.00083 -0.00307 1.93168 A32 1.92080 -0.00068 -0.00684 -0.01109 -0.01793 1.90287 A33 1.89055 0.00092 0.00854 -0.01290 -0.00433 1.88622 A34 1.88061 0.00153 0.01434 0.00481 0.01922 1.89982 A35 1.88547 0.00015 0.00247 0.00257 0.00497 1.89045 A36 1.96683 0.00051 0.01012 -0.00771 0.00177 1.96860 A37 2.08133 0.00335 0.01903 0.01646 0.03567 2.11699 A38 2.23478 -0.00387 -0.02956 -0.00782 -0.03720 2.19758 A39 2.08604 -0.00108 -0.00090 0.00495 0.00392 2.08996 A40 2.00723 0.00557 0.02520 -0.00950 0.01558 2.02281 A41 2.18986 -0.00449 -0.02423 0.00470 -0.01955 2.17031 A42 2.14259 -0.00122 -0.00649 0.00478 -0.00171 2.14087 A43 2.08907 -0.00217 -0.02426 0.01320 -0.01106 2.07801 A44 2.05152 0.00339 0.03073 -0.01799 0.01275 2.06427 A45 1.98453 0.00126 0.01145 -0.00269 0.00830 1.99282 A46 2.07807 0.00205 0.00463 0.02188 0.02656 2.10463 A47 2.22051 -0.00331 -0.01601 -0.01899 -0.03494 2.18557 A48 2.05428 -0.00289 -0.01149 0.00534 -0.00609 2.04819 A49 2.10159 0.00061 0.01104 0.00772 0.01873 2.12033 A50 2.12730 0.00229 0.00047 -0.01307 -0.01263 2.11467 A51 2.08928 -0.00570 -0.02537 0.00657 -0.01889 2.07038 A52 2.10512 0.00247 0.01338 -0.00075 0.01258 2.11770 A53 2.08879 0.00322 0.01199 -0.00578 0.00615 2.09494 A54 1.91689 0.00448 0.00903 -0.01953 -0.00966 1.90722 A55 2.12536 0.00038 0.02168 -0.00117 0.02088 2.14624 A56 2.23707 -0.00434 -0.02685 0.01903 -0.00743 2.22963 A57 1.95137 -0.00457 -0.02417 0.00223 -0.02250 1.92887 A58 2.06475 0.00548 0.03655 -0.00239 0.03432 2.09907 A59 2.26705 -0.00091 -0.01237 0.00025 -0.01196 2.25510 A60 2.08813 -0.00338 -0.02248 0.00647 -0.01613 2.07200 A61 2.09249 -0.00287 -0.01045 0.00336 -0.00721 2.08528 A62 2.10256 0.00625 0.03293 -0.00984 0.02299 2.12555 A63 2.13683 -0.00382 -0.01509 -0.01927 -0.03439 2.10244 A64 2.09087 0.00251 0.00333 0.01430 0.01757 2.10844 A65 2.05546 0.00131 0.01178 0.00482 0.01653 2.07200 A66 2.01598 -0.00851 -0.01945 -0.02289 -0.04291 1.97307 A67 2.11983 0.00488 0.00732 0.00178 0.00853 2.12836 A68 2.14738 0.00363 0.01213 0.02104 0.03255 2.17993 A69 2.11686 -0.00054 -0.00429 -0.00319 -0.00748 2.10937 A70 2.10687 -0.00003 -0.00466 0.00564 0.00097 2.10784 A71 2.05943 0.00057 0.00898 -0.00245 0.00653 2.06596 A72 2.12751 -0.00340 -0.01519 0.00250 -0.01271 2.11480 A73 2.07432 0.00194 0.00464 0.00472 0.00935 2.08367 A74 2.08134 0.00146 0.01056 -0.00719 0.00336 2.08471 A75 2.10066 -0.00132 -0.00776 -0.00728 -0.01501 2.08565 A76 2.08747 -0.00017 0.00910 -0.00374 0.00535 2.09282 A77 2.09503 0.00150 -0.00131 0.01100 0.00969 2.10471 A78 2.08897 0.00144 0.00394 -0.01512 -0.01116 2.07781 A79 2.10807 -0.00229 -0.01090 0.00447 -0.00642 2.10166 A80 2.08609 0.00086 0.00701 0.01058 0.01761 2.10369 A81 2.07682 0.00253 0.01162 0.01824 0.02989 2.10671 A82 2.12067 -0.00160 -0.02381 -0.00279 -0.02660 2.09407 A83 2.08565 -0.00092 0.01223 -0.01551 -0.00327 2.08238 A84 3.01066 0.01778 0.13099 0.07534 0.20633 3.21699 A85 3.61288 -0.03200 -0.47219 0.04450 -0.42769 3.18519 D1 0.01328 -0.00007 -0.00404 -0.06734 -0.07171 -0.05842 D2 3.13270 -0.00065 -0.01843 -0.02657 -0.04417 3.08853 D3 -0.01970 0.00054 0.01476 0.05268 0.06757 0.04788 D4 3.12618 0.00025 0.01184 0.03488 0.04652 -3.11048 D5 -2.74312 -0.00122 -0.03116 -0.20257 -0.23432 -2.97744 D6 -0.69402 0.00424 -0.00002 -0.22641 -0.22571 -0.91974 D7 1.46159 -0.00166 -0.02928 -0.22423 -0.25363 1.20797 D8 3.08291 0.00310 0.05977 -0.06958 -0.01045 3.07246 D9 -0.08377 0.00452 0.08060 -0.07273 0.00790 -0.07588 D10 -1.01337 0.00002 0.00754 0.04630 0.05365 -0.95972 D11 1.07918 0.00052 0.00881 0.05625 0.06539 1.14457 D12 3.11854 0.00044 0.01634 0.04024 0.05657 -3.10807 D13 2.15901 -0.00155 -0.01799 0.04921 0.03093 2.18995 D14 -2.03162 -0.00105 -0.01672 0.05915 0.04268 -1.98894 D15 0.00775 -0.00113 -0.00919 0.04314 0.03385 0.04160 D16 0.10862 -0.00700 -0.10910 0.04540 -0.06367 0.04495 D17 -3.12018 -0.00144 -0.01712 0.02766 0.01015 -3.11004 D18 -3.06180 -0.00517 -0.08508 0.04316 -0.04207 -3.10387 D19 -0.00741 0.00039 0.00690 0.02543 0.03175 0.02433 D20 -0.00316 -0.00036 -0.00768 0.06295 0.05528 0.05211 D21 -3.12019 0.00015 0.00693 0.01740 0.02506 -3.09513 D22 -0.01238 0.00074 0.01944 -0.02235 -0.00228 -0.01466 D23 3.14156 0.00028 0.00581 -0.03836 -0.03270 3.10886 D24 0.03403 -0.00072 -0.02812 0.07644 0.04832 0.08235 D25 -3.10895 -0.00192 -0.02985 0.01699 -0.01224 -3.12118 D26 -0.07930 0.00475 0.08312 0.00111 0.08481 0.00551 D27 -3.12656 -0.00162 -0.01619 0.02179 0.00469 -3.12187 D28 0.02724 -0.00270 -0.03347 -0.05106 -0.08436 -0.05711 D29 -3.11294 -0.00149 -0.03170 0.00945 -0.02168 -3.13462 D30 -0.93135 0.00189 0.01138 -0.01707 -0.00582 -0.93717 D31 1.24538 0.00159 0.02285 0.00883 0.03200 1.27738 D32 -2.98531 0.00203 0.01152 -0.01634 -0.00472 -2.99003 D33 -2.97601 -0.00428 -0.01159 0.04393 0.03261 -2.94340 D34 -0.79928 -0.00458 -0.00012 0.06983 0.07043 -0.72885 D35 1.25322 -0.00414 -0.01146 0.04465 0.03371 1.28693 D36 1.16313 0.00196 0.00410 -0.00823 -0.00497 1.15816 D37 -2.94333 0.00166 0.01557 0.01767 0.03285 -2.91047 D38 -0.89083 0.00211 0.00423 -0.00750 -0.00387 -0.89470 D39 1.09657 0.00412 0.04400 0.04392 0.08827 1.18484 D40 -0.95916 -0.00094 0.01265 0.02616 0.03925 -0.91991 D41 -3.05563 0.00052 0.01388 0.02801 0.04232 -3.01331 D42 3.13873 0.00364 0.05024 -0.00944 0.04050 -3.10395 D43 1.08300 -0.00142 0.01889 -0.02719 -0.00852 1.07448 D44 -1.01347 0.00004 0.02012 -0.02534 -0.00545 -1.01891 D45 -1.03752 0.00396 0.05684 0.05001 0.10664 -0.93088 D46 -3.09325 -0.00110 0.02549 0.03226 0.05762 -3.03564 D47 1.09347 0.00036 0.02672 0.03411 0.06069 1.15416 D48 3.13770 -0.00100 0.04163 0.01710 0.05881 -3.08667 D49 0.02489 -0.00171 0.02245 -0.02170 0.00115 0.02604 D50 1.06975 0.00286 0.05579 0.03232 0.08767 1.15742 D51 -2.04306 0.00215 0.03662 -0.00647 0.03000 -2.01306 D52 -1.03343 0.00129 0.03751 -0.01834 0.01907 -1.01436 D53 2.13694 0.00058 0.01834 -0.05714 -0.03859 2.09835 D54 1.11561 0.00166 0.01306 -0.00060 0.01245 1.12806 D55 -0.99463 0.00171 0.01405 0.00470 0.01874 -0.97589 D56 -3.07939 0.00179 0.01675 0.00916 0.02585 -3.05353 D57 -1.08034 -0.00224 -0.01199 -0.03165 -0.04354 -1.12388 D58 3.09261 -0.00219 -0.01100 -0.02636 -0.03725 3.05536 D59 1.00786 -0.00210 -0.00830 -0.02189 -0.03014 0.97771 D60 -3.13261 0.00038 0.01163 0.01333 0.02490 -3.10771 D61 1.04034 0.00043 0.01261 0.01862 0.03119 1.07153 D62 -1.04442 0.00051 0.01532 0.02308 0.03830 -1.00612 D63 1.92890 0.00128 -0.00493 -0.09379 -0.09882 1.83008 D64 -1.23867 0.00069 -0.02066 -0.04594 -0.06674 -1.30542 D65 -2.15991 0.00008 0.00326 -0.05353 -0.05047 -2.21038 D66 0.95570 -0.00051 -0.01247 -0.00568 -0.01839 0.93731 D67 -0.10612 -0.00034 -0.00615 -0.09045 -0.09625 -0.20236 D68 3.00949 -0.00093 -0.02188 -0.04260 -0.06417 2.94532 D69 -0.00343 0.00074 0.00987 -0.01166 -0.00146 -0.00489 D70 -3.13303 -0.00016 -0.00278 -0.02750 -0.02984 3.12032 D71 3.11091 0.00137 0.02796 0.02531 0.05312 -3.11916 D72 -0.01869 0.00047 0.01531 0.00948 0.02474 0.00604 D73 3.13377 -0.00020 0.00195 0.01019 0.01282 -3.13660 D74 -0.00219 0.00008 0.00543 0.01044 0.01647 0.01428 D75 0.01761 -0.00052 -0.01456 -0.02433 -0.03920 -0.02159 D76 -3.11835 -0.00024 -0.01107 -0.02408 -0.03555 3.12929 D77 -3.12100 -0.00100 -0.01957 -0.00812 -0.02754 3.13465 D78 0.01529 -0.00077 -0.01385 -0.01081 -0.02462 -0.00933 D79 0.00908 -0.00017 -0.00742 0.00717 -0.00020 0.00887 D80 -3.13782 0.00006 -0.00170 0.00448 0.00272 -3.13510 D81 -0.00765 0.00035 0.00656 0.02269 0.02930 0.02164 D82 3.13626 0.00031 0.00657 0.00116 0.00763 -3.13930 D83 3.12842 0.00006 0.00288 0.02254 0.02560 -3.12917 D84 -0.01086 0.00002 0.00288 0.00102 0.00393 -0.00693 D85 0.02257 -0.00087 -0.02247 -0.03063 -0.05284 -0.03026 D86 -3.12394 -0.00051 -0.01907 -0.01021 -0.02922 3.13002 D87 -3.13257 -0.00032 -0.00753 -0.01269 -0.02024 3.13038 D88 0.00410 0.00003 -0.00413 0.00774 0.00337 0.00748 D89 -3.07159 0.00030 -0.03264 0.12909 0.09664 -2.97496 D90 0.07665 0.00017 -0.03851 0.15574 0.11717 0.19382 D91 0.08419 -0.00026 -0.04828 0.11048 0.06226 0.14645 D92 -3.05075 -0.00039 -0.05415 0.13713 0.08279 -2.96796 D93 -3.13832 -0.00007 -0.00299 0.01947 0.01631 -3.12202 D94 0.00283 -0.00017 -0.00227 -0.00979 -0.01216 -0.00933 D95 0.00865 -0.00029 -0.00880 0.02214 0.01330 0.02195 D96 -3.13337 -0.00040 -0.00808 -0.00712 -0.01517 3.13464 D97 3.13778 -0.00002 0.00328 -0.03369 -0.03055 3.10723 D98 -0.00338 0.00008 0.00255 -0.00435 -0.00187 -0.00525 D99 -0.00611 0.00001 0.00328 -0.01236 -0.00916 -0.01527 D100 3.13592 0.00012 0.00255 0.01697 0.01952 -3.12774 D101 -3.13648 0.00007 -0.00347 0.01980 0.01605 -3.12042 D102 0.01343 -0.00002 -0.00879 0.02173 0.01276 0.02619 D103 -0.00140 0.00020 0.00228 -0.00630 -0.00404 -0.00545 D104 -3.13468 0.00011 -0.00304 -0.00437 -0.00734 3.14116 D105 3.13641 -0.00009 0.00395 -0.01603 -0.01245 3.12396 D106 -0.00028 -0.00013 -0.00075 -0.02164 -0.02272 -0.02300 D107 0.00116 -0.00019 -0.00164 0.00949 0.00792 0.00908 D108 -3.13553 -0.00023 -0.00633 0.00387 -0.00235 -3.13787 D109 0.00816 -0.00069 -0.00876 0.00191 -0.00682 0.00134 D110 3.14155 0.00012 0.00069 -0.00192 -0.00116 3.14038 D111 -3.14152 -0.00060 -0.00361 0.00006 -0.00362 3.13804 D112 -0.00814 0.00021 0.00585 -0.00377 0.00203 -0.00611 D113 -0.00759 0.00064 0.00740 -0.00817 -0.00082 -0.00841 D114 -3.13805 -0.00015 -0.00299 -0.00161 -0.00458 3.14056 D115 3.12908 0.00068 0.01211 -0.00250 0.00947 3.13855 D116 -0.00138 -0.00011 0.00172 0.00406 0.00571 0.00433 D117 -0.01438 0.00109 0.01429 -0.00063 0.01376 -0.00062 D118 3.11747 0.00180 0.02363 -0.00783 0.01594 3.13342 D119 3.13546 0.00029 0.00481 0.00329 0.00808 -3.13964 D120 -0.01587 0.00099 0.01414 -0.00392 0.01027 -0.00561 D121 0.01404 -0.00105 -0.01356 0.00360 -0.00991 0.00413 D122 -3.11802 -0.00174 -0.02270 0.01059 -0.01194 -3.12996 D123 -3.13855 -0.00029 -0.00331 -0.00291 -0.00630 3.13834 D124 0.01259 -0.00098 -0.01245 0.00408 -0.00833 0.00425 Item Value Threshold Converged? Maximum Force 0.031999 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 1.138319 0.001800 NO RMS Displacement 0.164723 0.001200 NO Predicted change in Energy=-8.255991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773050 -1.566858 2.565191 2 9 0 -3.632326 -1.150051 1.753303 3 9 0 -7.131234 -1.131724 -1.363714 4 8 0 -0.938217 0.297481 -1.320326 5 7 0 -2.170512 2.096460 0.680024 6 7 0 1.585791 -0.978892 0.202673 7 7 0 -1.990680 2.807216 -0.470823 8 7 0 -3.531972 3.793632 0.815882 9 7 0 8.799124 0.816765 -1.584287 10 6 0 -1.615348 -0.213206 -0.167972 11 6 0 -0.857674 -1.553644 0.207995 12 6 0 -1.446000 0.857355 0.958943 13 6 0 -3.109763 -0.488647 -0.484024 14 6 0 -0.751421 -2.541714 -0.970730 15 6 0 0.509366 -1.340040 0.832129 16 6 0 -4.035570 -0.933146 0.470419 17 6 0 -3.632541 -0.269491 -1.766326 18 6 0 2.700603 -0.920679 1.026403 19 6 0 -5.373566 -1.160006 0.211944 20 6 0 -4.968528 -0.500413 -2.082637 21 6 0 -3.073904 2.721347 1.454188 22 6 0 2.447798 -1.235079 2.336342 23 6 0 -5.819186 -0.939947 -1.084809 24 6 0 4.026476 -0.567163 0.474538 25 6 0 -2.875905 3.786254 -0.373441 26 6 0 5.185439 -0.701803 1.261021 27 6 0 4.151900 -0.057537 -0.838896 28 6 0 6.424913 -0.350572 0.762326 29 6 0 5.385720 0.294911 -1.355231 30 6 0 6.528020 0.150518 -0.551012 31 6 0 7.800478 0.525469 -1.072474 32 1 0 -1.447532 -2.038453 0.981227 33 1 0 -0.386559 1.088699 1.062573 34 1 0 -1.816974 0.507138 1.916109 35 1 0 -0.143093 -2.142527 -1.779292 36 1 0 -1.739549 -2.770353 -1.371866 37 1 0 -0.302149 -3.469817 -0.617072 38 1 0 -1.276052 1.198566 -1.495637 39 1 0 -2.976049 0.084720 -2.546817 40 1 0 -6.050073 -1.498241 0.987236 41 1 0 -5.349528 -0.325544 -3.082308 42 1 0 -3.359808 2.361444 2.430228 43 1 0 3.129998 -1.276310 3.172310 44 1 0 -2.998353 4.525105 -1.151034 45 1 0 5.127771 -1.087820 2.270804 46 1 0 3.270498 0.053367 -1.449690 47 1 0 7.306832 -0.459474 1.381546 48 1 0 5.467888 0.683521 -2.364157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.498914 0.000000 3 F 8.837610 4.685989 0.000000 4 O 4.636965 4.335986 6.355940 0.000000 5 N 5.063429 3.718691 6.261533 2.959101 0.000000 6 N 2.566661 5.446329 8.857960 3.212362 4.878059 7 N 5.999009 4.827184 6.537415 2.850983 1.364537 8 N 7.094234 5.032776 6.477997 4.849126 2.180006 9 N 9.344393 13.021092 16.050594 9.754750 11.273759 10 C 3.873887 2.938908 5.718258 1.430814 2.522272 11 C 2.866324 3.201493 6.481191 2.401857 3.907635 12 C 3.658009 3.072574 6.455467 2.401328 1.462222 13 C 5.053365 2.390850 4.166489 2.456219 2.986633 14 C 3.972040 4.201987 6.545572 2.866730 5.123618 15 C 1.767620 4.247149 7.952603 3.067578 4.360552 16 C 5.283227 1.362147 3.603694 3.783492 3.563830 17 C 6.313037 3.628110 3.625796 2.789221 3.704036 18 C 2.549681 6.378635 10.120386 4.498006 5.740284 19 C 6.594255 2.325469 2.360698 4.913700 4.591648 20 C 7.463600 4.113624 2.364889 4.178655 4.712211 21 C 5.867034 3.922885 6.264875 4.258429 1.343849 22 C 1.722564 6.108606 10.269320 5.213929 5.930541 23 C 7.561290 3.589064 1.355004 5.040888 5.064309 24 C 3.994371 7.786672 11.322208 5.349516 6.748316 25 C 7.113806 5.427921 6.578371 4.101556 2.112527 26 C 4.681704 8.842865 12.600576 6.720200 7.891632 27 C 5.028170 8.276912 11.346296 5.125144 6.849797 28 C 6.055842 10.137518 13.744066 7.679394 8.937341 29 C 6.333452 9.647594 12.597996 6.324034 8.030223 30 C 6.766076 10.499238 13.743357 7.507206 8.998144 31 C 8.185058 11.895436 15.026215 8.745181 10.244994 32 H 2.768091 2.481670 6.214931 3.318604 4.208435 33 H 3.264129 4.003013 7.503851 2.570712 2.084326 34 H 3.380976 2.463389 6.456351 3.360161 2.044221 35 H 4.477191 5.063495 7.073086 2.607011 5.303552 36 H 4.823067 3.996832 5.635196 3.171181 5.299230 37 H 3.860583 4.700008 7.256759 3.884801 6.013042 38 H 5.323224 4.650123 6.303238 0.978172 2.517890 39 H 6.551037 4.521769 4.488321 2.387950 3.886964 40 H 7.003547 2.560000 2.613467 5.889019 5.297854 41 H 8.421465 5.197281 2.603453 4.790867 5.488842 42 H 5.703533 3.586515 6.389043 4.918405 2.132571 43 H 2.451166 6.910756 11.220040 6.261866 6.758881 44 H 8.071297 6.406598 7.008969 4.705914 3.152208 45 H 4.390869 8.775590 12.786510 7.184113 8.120046 46 H 4.998165 7.704308 10.469377 4.217773 6.189871 47 H 6.731836 10.967237 14.712108 8.709416 9.840984 48 H 7.169671 10.155263 12.768472 6.502061 8.343176 6 7 8 9 10 6 N 0.000000 7 N 5.251605 0.000000 8 N 7.024565 2.237009 0.000000 9 N 7.645245 11.028217 12.910402 0.000000 10 C 3.312242 3.058682 4.549304 10.560683 0.000000 11 C 2.510158 4.556489 6.009556 10.103706 1.584991 12 C 3.624294 2.478480 3.604645 10.556147 1.563559 13 C 4.770757 3.480694 4.495101 12.030639 1.552106 14 C 3.046614 5.513322 7.145632 10.142424 2.610123 15 C 1.298205 5.014743 6.533549 8.900054 2.604682 16 C 5.627920 4.365526 4.766066 13.115387 2.604483 17 C 5.622384 3.720237 4.815276 12.480360 2.574291 18 C 1.387345 6.176327 7.817547 6.857578 4.533705 19 C 6.961720 5.258226 5.319280 14.422178 3.894223 20 C 6.957778 4.733490 5.376237 13.839493 3.871982 21 C 6.080363 2.210524 1.329307 12.402764 3.656554 22 C 2.315433 6.627247 7.959735 7.740849 4.881082 23 C 7.516170 5.392186 5.590236 14.731955 4.363599 24 C 2.490055 6.963211 8.732880 5.378865 5.689313 25 C 6.553262 1.323488 1.358296 12.107448 4.198440 26 C 3.762226 8.173688 9.818368 4.843609 6.966452 27 C 2.918677 6.787752 8.752811 4.787139 5.808229 28 C 4.911730 9.072733 10.785029 3.536403 8.095068 29 C 4.299895 7.842521 9.822424 3.460654 7.119180 30 C 5.125352 8.923717 10.786293 2.582529 8.160482 31 C 6.520079 10.071500 11.944505 1.159353 9.487968 32 H 3.306035 5.087628 6.195598 10.942033 2.163411 33 H 2.984045 2.806743 4.155857 9.563294 2.172353 34 H 4.089372 3.319333 3.866880 11.182584 2.214259 35 H 2.875981 5.442942 7.311457 9.421182 2.913103 36 H 4.092236 5.655459 7.147371 11.134459 2.829097 37 H 3.231255 6.501820 8.077302 10.106605 3.540014 38 H 3.976899 2.036834 4.143267 10.082797 1.967464 39 H 5.431515 3.562679 5.037144 11.837105 2.756659 40 H 7.693614 6.094388 5.862944 15.246988 4.759476 41 H 7.701729 5.283550 5.955418 14.273518 4.738151 42 H 6.370149 3.238722 2.164929 12.897364 4.052481 43 H 3.360324 7.494594 8.697063 7.690589 5.899660 44 H 7.289780 2.104575 2.165309 12.374165 5.032962 45 H 4.103005 8.565054 10.046717 5.654025 7.223727 46 H 2.575674 6.018460 8.086779 5.582705 5.058197 47 H 5.864285 10.027275 11.657125 3.556949 9.059081 48 H 4.941954 7.982796 10.039070 3.423899 7.469912 11 12 13 14 15 11 C 0.000000 12 C 2.592869 0.000000 13 C 2.585539 2.581082 0.000000 14 C 1.541741 3.969856 3.164450 0.000000 15 C 1.517883 2.944162 3.944011 2.506772 0.000000 16 C 3.248524 3.185973 1.402020 3.930654 4.577427 17 C 3.639626 3.671218 1.402007 3.754573 5.005341 18 C 3.705641 4.512236 6.019003 4.304970 2.239448 19 C 4.533017 4.478117 2.461687 4.967098 5.918271 20 C 4.822386 4.847984 2.451674 4.815312 6.261641 21 C 4.973954 2.523846 3.749935 6.242913 5.451756 22 C 3.944298 4.630029 6.276791 4.783202 2.455848 23 C 5.163774 5.150920 2.811688 5.316099 6.624598 24 C 4.989902 5.675553 7.200758 5.368050 3.618740 25 C 5.738104 3.521125 4.282720 6.701743 6.260379 26 C 6.193038 6.818960 8.479446 6.603961 4.738877 27 C 5.331994 5.950273 7.283100 5.498280 4.207754 28 C 7.402077 7.965489 9.616782 7.700933 5.998135 29 C 6.696328 7.234926 8.575908 6.771912 5.588957 30 C 7.617660 8.146446 9.659187 7.772680 6.352877 31 C 8.995883 9.472812 10.973061 9.085866 7.763244 32 H 1.086674 2.895894 2.704047 2.132599 2.083137 33 H 2.816777 1.089346 3.506540 4.177002 2.598954 34 H 2.843367 1.084638 2.902332 4.331829 3.162110 35 H 2.192422 4.265535 3.635130 1.087744 2.808772 36 H 2.180377 4.321934 2.805696 1.090680 3.458469 37 H 2.158949 4.745170 4.097288 1.090089 2.700868 38 H 3.263750 2.484003 2.689339 3.813196 3.879527 39 H 3.841971 3.902354 2.145167 3.785654 5.059183 40 H 5.250838 5.171762 3.439377 5.744404 6.563180 41 H 5.701848 5.741820 3.434273 5.523835 7.118895 42 H 5.150428 2.844226 4.083921 6.512385 5.587971 43 H 4.976506 5.512829 7.274875 5.816481 3.514004 44 H 6.586400 4.507127 5.059153 7.417624 7.115965 45 H 6.348049 6.979910 8.706609 6.869225 4.843869 46 H 4.729927 5.356610 6.475649 4.810373 3.843453 47 H 8.320672 8.861416 10.582375 8.648952 6.876249 48 H 7.185654 7.673009 8.859175 7.143080 6.236825 16 17 18 19 20 16 C 0.000000 17 C 2.367678 0.000000 18 C 6.759090 6.952129 0.000000 19 C 1.381488 2.781680 8.118672 0.000000 20 C 2.752410 1.392206 8.286031 2.421615 0.000000 21 C 3.904858 4.430452 6.840488 4.679372 5.145723 22 C 6.753287 7.398295 1.370656 8.105087 8.664236 23 C 2.366446 2.386502 8.777494 1.388731 1.382920 24 C 8.070350 7.985651 1.479010 9.422379 9.351668 25 C 4.932510 4.354503 7.430492 5.571937 5.067143 26 C 9.257731 9.333193 2.505467 10.620881 10.692224 27 C 8.337606 7.842358 2.516073 9.646461 9.215489 28 C 10.480759 10.370778 3.776936 11.839012 11.744222 29 C 9.674804 9.045252 3.789419 10.969734 10.410193 30 C 10.668041 10.241601 4.276076 11.997805 11.616376 31 C 12.024979 11.481608 5.701347 13.343388 12.849917 32 H 2.860169 3.930971 4.296334 4.095999 4.914289 33 H 4.213524 4.514837 3.683677 5.536288 5.780316 34 H 3.014400 4.178489 4.820658 4.281693 5.190127 35 H 4.655661 3.960389 4.177492 5.682273 5.106210 36 H 3.470023 3.161222 5.374750 4.278756 4.010501 37 H 4.642819 4.759661 4.267978 5.633983 5.721916 38 H 4.003063 2.789535 5.163881 5.026761 4.106760 39 H 3.355943 1.079635 6.782559 3.861113 2.127867 40 H 2.155146 3.864763 8.769803 1.083117 3.404338 41 H 3.836344 2.164023 9.057610 3.398383 1.084013 42 H 3.892535 4.960572 7.033608 4.623485 5.580695 43 H 7.665725 8.434201 2.217153 9.004882 9.685174 44 H 5.787697 4.875339 8.177769 6.310296 5.477710 45 H 9.339814 9.680451 2.732693 10.701504 11.010574 46 H 7.618311 6.917835 2.721137 8.885559 8.281838 47 H 11.388793 11.384861 4.642863 12.753478 12.754869 48 H 10.048092 9.169703 4.661247 11.294779 10.507128 21 22 23 24 25 21 C 0.000000 22 C 6.849868 0.000000 23 C 5.233369 8.951782 0.000000 24 C 7.886026 2.530742 9.975350 0.000000 25 C 2.124490 7.803750 5.613014 8.204521 0.000000 26 C 8.942707 2.989210 11.254395 1.407082 9.370133 27 C 8.074198 3.791136 10.013076 1.414411 8.023803 28 C 10.007141 4.367760 12.396662 2.425331 10.242485 29 C 9.238272 4.959836 11.275989 2.436959 9.022629 30 C 10.140361 5.186994 12.406754 2.797238 10.083844 31 C 11.377964 6.585647 13.698279 4.222580 11.185102 32 H 5.052175 4.201826 4.958486 5.690887 6.148380 33 H 3.168710 3.880207 6.183857 4.750005 3.941545 34 H 2.587656 4.626035 5.207424 6.113768 4.137145 35 H 6.534700 4.947182 5.843504 4.994680 6.677957 36 H 6.318690 5.800151 4.480650 6.442849 6.728837 37 H 7.092478 4.612907 6.087423 5.324848 7.702865 38 H 3.775262 5.871435 5.038064 5.925892 3.242681 39 H 4.792642 7.416551 3.357207 7.654339 4.293593 40 H 5.184646 8.608319 2.158326 10.132454 6.312897 41 H 5.919612 9.538727 2.141978 10.030902 5.510323 42 H 1.078854 6.831696 5.413244 8.182827 3.181950 43 H 7.577704 1.079787 9.915851 2.929937 8.618165 44 H 3.169611 8.660374 6.150469 8.827339 1.079605 45 H 9.079872 2.684816 11.450671 2.170369 9.736911 46 H 7.470078 4.083010 9.151075 2.158521 7.271246 47 H 10.857374 5.012326 13.364360 3.405142 11.171137 48 H 9.575735 5.907340 11.474774 3.420537 9.121885 26 27 28 29 30 26 C 0.000000 27 C 2.427537 0.000000 28 C 1.381433 2.795777 0.000000 29 C 2.806836 1.383160 2.445530 0.000000 30 C 2.410901 2.402521 1.409461 1.404445 0.000000 31 C 3.713465 3.702239 2.454815 2.442164 1.425363 32 H 6.772092 6.212127 8.054331 7.589266 8.411230 33 H 5.855975 5.052431 6.968343 6.308335 7.162070 34 H 7.136139 6.598210 8.366336 7.913628 8.709351 35 H 6.301781 4.866055 7.267023 6.057120 7.160340 36 H 7.691974 6.507888 8.778870 7.756648 8.806701 37 H 6.426722 5.615284 7.542267 6.860752 7.730615 38 H 7.277461 5.609970 8.173315 6.724248 7.930590 39 H 9.040362 7.331091 9.975871 8.448861 9.711586 40 H 11.267032 10.463778 12.529685 11.810162 12.778617 41 H 11.401387 9.766364 12.386255 10.890975 12.153611 42 H 9.152693 8.541921 10.289689 9.751130 10.561493 43 H 2.864946 4.315028 4.185866 5.296757 5.238847 44 H 10.005651 8.498481 10.781054 9.393026 10.499944 45 H 1.082587 3.418192 2.121702 3.889294 3.384793 46 H 3.403710 1.078072 3.873824 2.131063 3.380608 47 H 2.138587 3.878854 1.083085 3.427785 2.171041 48 H 3.891121 2.146488 3.429306 1.084298 2.166902 31 32 33 34 35 31 C 0.000000 32 H 9.814126 0.000000 33 H 8.479577 3.303234 0.000000 34 H 10.071115 2.736882 1.764320 0.000000 35 H 8.409406 3.054972 4.310022 4.845471 0.000000 36 H 10.097732 2.481532 4.759134 4.643137 1.763189 37 H 9.045566 2.432132 4.858847 4.952562 1.771370 38 H 9.111285 4.079528 2.710665 3.522880 3.539344 39 H 10.885839 4.392189 4.554243 4.630292 3.684477 40 H 14.148342 4.634140 6.226823 4.775299 6.554480 41 H 13.329903 5.888289 6.619002 6.177093 5.666238 42 H 11.840258 5.011536 3.511491 2.466395 6.953637 43 H 6.563381 5.131812 4.733965 5.406595 5.998484 44 H 11.515990 7.073321 4.850816 5.191058 7.280421 45 H 4.574229 6.767667 6.050197 7.134366 6.730355 46 H 4.570108 5.704812 4.556034 6.116935 4.072246 47 H 2.689984 8.904623 7.854097 9.190426 8.265890 48 H 2.671030 8.150078 6.795676 8.451096 6.309653 36 37 38 39 40 36 H 0.000000 37 H 1.767791 0.000000 38 H 3.997807 4.849140 0.000000 39 H 3.325791 4.848545 2.288148 0.000000 40 H 5.075850 6.284867 6.019029 4.944181 0.000000 41 H 4.683444 6.437381 4.629649 2.467483 4.292688 42 H 6.589120 7.255268 4.594208 5.486503 4.921069 43 H 6.825994 5.563319 6.879536 8.476121 9.439148 44 H 7.406555 8.454195 3.761773 4.654645 7.082789 45 H 7.953618 6.595283 7.773196 9.500327 11.258783 46 H 5.751524 5.086245 4.688785 6.342241 9.758030 47 H 9.734395 8.423374 9.202889 11.021153 13.403038 48 H 8.053635 7.320919 6.819115 8.467113 12.192431 41 42 43 44 45 41 H 0.000000 42 H 6.447244 0.000000 43 H 10.579535 7.476732 0.000000 44 H 5.725962 4.199705 9.481794 0.000000 45 H 11.790278 9.163069 2.199849 10.452167 0.000000 46 H 8.781450 8.021343 4.811514 7.706110 4.312058 47 H 13.421154 11.083073 4.617358 11.724198 2.435961 48 H 10.888088 10.184782 6.321324 9.375857 4.973549 46 47 48 46 H 0.000000 47 H 4.956904 0.000000 48 H 2.462086 4.326482 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757663 0.0601646 0.0575784 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 3059.9040222352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.12D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.005925 0.013760 0.005744 Rot= 0.999994 0.003425 0.000630 0.000353 Ang= 0.40 deg. B after Tr= -0.002939 0.024090 0.014902 Rot= 0.999995 0.003242 0.000155 0.000155 Ang= 0.37 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43137792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3450 3268. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1659 1451. Error on total polarization charges = 0.02181 SCF Done: E(RB3LYP) = -1795.81982483 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.000253457 -0.005547831 -0.001943279 2 9 0.003505159 -0.000023148 0.000516181 3 9 0.000297957 -0.001291640 0.000120559 4 8 -0.008004443 0.000037745 -0.001517075 5 7 0.005455692 0.001917308 0.000419240 6 7 0.004447705 -0.003132904 -0.001682858 7 7 -0.002942891 -0.012312098 -0.007446677 8 7 -0.009889049 0.003715249 0.003970058 9 7 -0.002659350 -0.000419752 0.005123148 10 6 0.007928407 0.003497560 -0.004497521 11 6 -0.000873293 0.002136410 0.004023277 12 6 -0.001342958 -0.001715956 -0.001441349 13 6 -0.000013026 0.000708665 0.002216682 14 6 -0.002162721 0.003466325 -0.000066855 15 6 0.001462066 0.008910516 -0.000792808 16 6 0.004687833 0.001504811 -0.000515240 17 6 0.002163783 -0.002081336 0.001391686 18 6 -0.000217228 -0.001534316 -0.003349590 19 6 -0.005842489 -0.001529245 -0.004331992 20 6 -0.002742774 0.000945292 -0.001733952 21 6 -0.001833827 0.004815921 -0.011919903 22 6 -0.002040108 0.002353897 0.002922394 23 6 0.003296832 0.002005370 0.003388492 24 6 -0.002469373 0.003338330 -0.002961778 25 6 0.008564617 -0.002793079 0.013822266 26 6 -0.002802533 -0.000554161 -0.001180601 27 6 -0.003344541 -0.005081662 0.007662726 28 6 0.000165950 0.002549531 -0.005509571 29 6 0.002228159 -0.000501690 0.003663863 30 6 0.003685435 0.000456946 0.004410414 31 6 0.004290112 0.000133282 -0.008751190 32 1 -0.004868810 -0.000294831 0.001846855 33 1 0.000356780 -0.000329142 -0.001353230 34 1 -0.000876403 -0.002691047 0.002018044 35 1 0.001443207 0.001154537 0.000382705 36 1 -0.001099544 -0.000268004 0.000518704 37 1 0.000388702 -0.001053207 -0.000210668 38 1 0.003394364 -0.002673264 0.002905101 39 1 0.001753819 -0.000381117 -0.000384008 40 1 0.001425869 0.000483161 0.000220597 41 1 0.000861063 -0.000075922 0.000844188 42 1 -0.001022154 0.001286625 -0.000158696 43 1 -0.001188884 0.000913385 -0.000645291 44 1 -0.000697194 0.000221317 0.001141096 45 1 -0.000673138 -0.000275515 -0.000490051 46 1 -0.002988566 -0.000087072 -0.000589700 47 1 0.000496855 0.000468965 -0.001369865 48 1 0.000548387 -0.000373208 0.001315477 ------------------------------------------------------------------- Cartesian Forces: Max 0.013822266 RMS 0.003541367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009675470 RMS 0.002598086 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 101 102 103 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99950. Iteration 1 RMS(Cart)= 0.11599792 RMS(Int)= 0.00513411 Iteration 2 RMS(Cart)= 0.00896972 RMS(Int)= 0.00004989 Iteration 3 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000011 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34032 -0.00155 -0.00958 0.00000 -0.00958 3.33074 R2 3.25517 -0.00095 -0.00211 0.00000 -0.00211 3.25307 R3 2.57409 0.00153 0.00513 0.00000 0.00513 2.57922 R4 2.56059 -0.00013 0.00361 0.00000 0.00361 2.56420 R5 2.70385 -0.00424 -0.02229 0.00000 -0.02229 2.68156 R6 1.84848 -0.00416 -0.00681 0.00000 -0.00681 1.84167 R7 2.57860 -0.00693 -0.00648 0.00000 -0.00648 2.57212 R8 2.76320 -0.00146 -0.00447 0.00000 -0.00447 2.75873 R9 2.53951 0.00407 0.00286 0.00000 0.00286 2.54236 R10 2.45325 -0.00128 -0.00157 0.00000 -0.00157 2.45168 R11 2.62170 -0.00446 -0.00779 0.00000 -0.00779 2.61391 R12 2.50103 0.00254 0.00080 0.00000 0.00080 2.50183 R13 2.51203 -0.00511 -0.00598 0.00000 -0.00598 2.50605 R14 2.56681 -0.00117 -0.00042 0.00000 -0.00042 2.56638 R15 2.19086 -0.00466 -0.00450 0.00000 -0.00450 2.18636 R16 2.99520 -0.00920 -0.02388 0.00000 -0.02388 2.97132 R17 2.95470 -0.00654 -0.01838 0.00000 -0.01838 2.93632 R18 2.93306 -0.00944 -0.01543 0.00000 -0.01543 2.91763 R19 2.91347 -0.00269 -0.00489 0.00000 -0.00489 2.90858 R20 2.86838 -0.00267 -0.01044 0.00000 -0.01044 2.85795 R21 2.05352 0.00409 0.00855 0.00000 0.00855 2.06206 R22 2.05857 0.00015 0.00165 0.00000 0.00165 2.06022 R23 2.04967 0.00295 0.00558 0.00000 0.00558 2.05525 R24 2.64943 -0.00637 -0.01202 0.00000 -0.01202 2.63742 R25 2.64941 -0.00309 -0.00533 0.00000 -0.00533 2.64408 R26 2.05554 0.00095 0.00274 0.00000 0.00274 2.05828 R27 2.06109 0.00086 0.00132 0.00000 0.00132 2.06241 R28 2.05997 0.00099 0.00347 0.00000 0.00347 2.06344 R29 2.61063 0.00208 0.00681 0.00000 0.00681 2.61744 R30 2.63089 0.00068 0.00155 0.00000 0.00155 2.63244 R31 2.04022 0.00122 0.00299 0.00000 0.00299 2.04321 R32 2.59016 0.00211 0.00412 0.00000 0.00412 2.59428 R33 2.79492 -0.00374 -0.00945 0.00000 -0.00945 2.78548 R34 2.62432 -0.00235 -0.00768 0.00000 -0.00768 2.61664 R35 2.04679 -0.00088 -0.00261 0.00000 -0.00261 2.04419 R36 2.61334 0.00083 0.00155 0.00000 0.00155 2.61489 R37 2.04849 -0.00109 -0.00334 0.00000 -0.00334 2.04515 R38 2.03874 -0.00030 0.00009 0.00000 0.00009 2.03883 R39 2.04050 -0.00129 -0.00318 0.00000 -0.00318 2.03732 R40 2.65900 -0.00144 -0.00263 0.00000 -0.00263 2.65637 R41 2.67285 -0.00891 -0.01822 0.00000 -0.01822 2.65463 R42 2.04016 -0.00059 -0.00063 0.00000 -0.00063 2.03953 R43 2.61053 0.00474 0.00774 0.00000 0.00774 2.61827 R44 2.04579 -0.00032 -0.00001 0.00000 -0.00001 2.04578 R45 2.61379 0.00407 0.00758 0.00000 0.00758 2.62137 R46 2.03726 0.00277 0.00630 0.00000 0.00630 2.04356 R47 2.66349 -0.00505 -0.00932 0.00000 -0.00932 2.65417 R48 2.04673 -0.00044 -0.00069 0.00000 -0.00069 2.04604 R49 2.65402 -0.00115 -0.00316 0.00000 -0.00316 2.65086 R50 2.04903 -0.00132 -0.00271 0.00000 -0.00271 2.04631 R51 2.69355 0.00272 0.00491 0.00000 0.00491 2.69846 A1 1.56086 -0.00154 -0.00189 0.00000 -0.00188 1.55897 A2 1.88566 -0.00078 0.00329 0.00000 0.00329 1.88895 A3 2.13764 -0.00474 -0.03201 0.00000 -0.03201 2.10564 A4 1.90949 -0.00043 -0.00370 0.00000 -0.00370 1.90579 A5 2.23603 0.00517 0.03572 0.00000 0.03572 2.27175 A6 1.97150 -0.00170 -0.00588 0.00000 -0.00588 1.96562 A7 1.80813 -0.00554 -0.01023 0.00000 -0.01023 1.79790 A8 1.82309 -0.00968 -0.02443 0.00000 -0.02443 1.79866 A9 1.84073 0.00171 0.03058 0.00000 0.03058 1.87131 A10 1.85963 0.00187 0.04286 0.00000 0.04286 1.90249 A11 1.93371 -0.00010 -0.00867 0.00000 -0.00868 1.92504 A12 1.93512 0.00037 -0.01308 0.00000 -0.01308 1.92204 A13 1.93744 -0.00256 -0.02887 0.00000 -0.02887 1.90857 A14 1.95256 -0.00096 -0.01913 0.00000 -0.01913 1.93342 A15 1.97533 -0.00326 -0.02554 0.00000 -0.02554 1.94979 A16 1.99221 0.00042 -0.00945 0.00000 -0.00945 1.98276 A17 1.86148 -0.00026 -0.00791 0.00000 -0.00791 1.85358 A18 1.92036 0.00137 0.00237 0.00000 0.00237 1.92273 A19 1.87078 0.00107 0.01640 0.00000 0.01640 1.88718 A20 1.83285 0.00099 0.02909 0.00000 0.02909 1.86195 A21 1.97042 -0.00512 -0.00927 0.00000 -0.00927 1.96115 A22 1.89660 0.00181 -0.01042 0.00000 -0.01042 1.88618 A23 1.84677 0.00293 0.02486 0.00000 0.02486 1.87163 A24 1.89580 0.00048 0.00191 0.00000 0.00191 1.89771 A25 1.95833 0.00013 -0.01379 0.00000 -0.01379 1.94454 A26 1.89363 -0.00001 0.00736 0.00000 0.00736 1.90099 A27 2.15728 -0.00607 -0.00581 0.00000 -0.00581 2.15147 A28 2.11475 0.00193 -0.00556 0.00000 -0.00556 2.10919 A29 2.01083 0.00416 0.01166 0.00000 0.01166 2.02249 A30 1.95159 -0.00198 -0.01723 0.00000 -0.01723 1.93436 A31 1.93168 -0.00061 0.00084 0.00000 0.00084 1.93252 A32 1.90287 0.00117 0.01107 0.00000 0.01107 1.91395 A33 1.88622 0.00150 0.01287 0.00000 0.01287 1.89909 A34 1.89982 0.00014 -0.00486 0.00000 -0.00486 1.89496 A35 1.89045 -0.00018 -0.00250 0.00000 -0.00250 1.88795 A36 1.96860 0.00275 0.00836 0.00000 0.00836 1.97696 A37 2.11699 -0.00284 -0.01661 0.00000 -0.01661 2.10039 A38 2.19758 0.00009 0.00760 0.00000 0.00760 2.20518 A39 2.08996 -0.00341 -0.00482 0.00000 -0.00482 2.08513 A40 2.02281 0.00464 0.00964 0.00000 0.00964 2.03245 A41 2.17031 -0.00123 -0.00471 0.00000 -0.00471 2.16560 A42 2.14087 -0.00185 -0.00478 0.00000 -0.00478 2.13609 A43 2.07801 -0.00018 -0.01323 0.00000 -0.01323 2.06479 A44 2.06427 0.00204 0.01801 0.00000 0.01801 2.08227 A45 1.99282 0.00109 0.00316 0.00000 0.00316 1.99599 A46 2.10463 -0.00614 -0.02191 0.00000 -0.02191 2.08272 A47 2.18557 0.00506 0.01891 0.00000 0.01891 2.20448 A48 2.04819 -0.00124 -0.00541 0.00000 -0.00541 2.04278 A49 2.12033 -0.00063 -0.00768 0.00000 -0.00768 2.11265 A50 2.11467 0.00186 0.01309 0.00000 0.01309 2.12776 A51 2.07038 -0.00147 -0.00650 0.00000 -0.00650 2.06388 A52 2.11770 0.00021 0.00082 0.00000 0.00082 2.11852 A53 2.09494 0.00127 0.00584 0.00000 0.00584 2.10078 A54 1.90722 0.00656 0.01870 0.00000 0.01870 1.92592 A55 2.14624 -0.00164 0.00082 0.00000 0.00082 2.14706 A56 2.22963 -0.00491 -0.01944 0.00000 -0.01944 2.21019 A57 1.92887 -0.00038 -0.00169 0.00000 -0.00169 1.92717 A58 2.09907 -0.00009 0.00227 0.00000 0.00227 2.10134 A59 2.25510 0.00049 -0.00043 0.00000 -0.00043 2.25467 A60 2.07200 -0.00134 -0.00638 0.00000 -0.00638 2.06563 A61 2.08528 -0.00028 -0.00325 0.00000 -0.00325 2.08203 A62 2.12555 0.00165 0.00998 0.00000 0.00998 2.13553 A63 2.10244 0.00575 0.01928 0.00000 0.01928 2.12172 A64 2.10844 -0.00479 -0.01423 0.00000 -0.01423 2.09421 A65 2.07200 -0.00095 -0.00474 0.00000 -0.00474 2.06726 A66 1.97307 0.00956 0.02343 0.00000 0.02343 1.99649 A67 2.12836 -0.00345 -0.00121 0.00000 -0.00121 2.12716 A68 2.17993 -0.00586 -0.02040 0.00000 -0.02040 2.15953 A69 2.10937 0.00070 0.00318 0.00000 0.00318 2.11255 A70 2.10784 -0.00111 -0.00564 0.00000 -0.00564 2.10220 A71 2.06596 0.00041 0.00246 0.00000 0.00246 2.06842 A72 2.11480 -0.00021 -0.00250 0.00000 -0.00250 2.11230 A73 2.08367 -0.00119 -0.00470 0.00000 -0.00470 2.07897 A74 2.08471 0.00140 0.00721 0.00000 0.00721 2.09192 A75 2.08565 0.00149 0.00724 0.00000 0.00724 2.09289 A76 2.09282 0.00075 0.00375 0.00000 0.00375 2.09657 A77 2.10471 -0.00224 -0.01099 0.00000 -0.01099 2.09372 A78 2.07781 0.00350 0.01509 0.00000 0.01509 2.09291 A79 2.10166 -0.00107 -0.00449 0.00000 -0.00449 2.09716 A80 2.10369 -0.00243 -0.01058 0.00000 -0.01058 2.09312 A81 2.10671 -0.00453 -0.01825 0.00000 -0.01825 2.08846 A82 2.09407 0.00213 0.00276 0.00000 0.00276 2.09683 A83 2.08238 0.00241 0.01551 0.00000 0.01551 2.09789 A84 3.21699 -0.00659 -0.07515 0.00000 -0.07515 3.14184 A85 3.18519 -0.00277 -0.04503 0.00000 -0.04503 3.14016 D1 -0.05842 0.00299 0.06763 0.00000 0.06763 0.00920 D2 3.08853 0.00157 0.02571 0.00000 0.02571 3.11423 D3 0.04788 -0.00271 -0.05277 0.00000 -0.05277 -0.00489 D4 -3.11048 -0.00144 -0.03464 0.00000 -0.03464 3.13806 D5 -2.97744 0.00041 0.20302 0.00000 0.20302 -2.77441 D6 -0.91974 0.00255 0.22558 0.00000 0.22558 -0.69416 D7 1.20797 0.00251 0.22420 0.00000 0.22420 1.43217 D8 3.07246 0.00377 0.07026 0.00000 0.07026 -3.14047 D9 -0.07588 0.00502 0.07276 0.00000 0.07276 -0.00312 D10 -0.95972 0.00096 -0.04608 0.00000 -0.04608 -1.00580 D11 1.14457 -0.00047 -0.05655 0.00000 -0.05655 1.08803 D12 -3.10807 0.00191 -0.04019 0.00000 -0.04019 3.13492 D13 2.18995 -0.00051 -0.04892 0.00000 -0.04892 2.14103 D14 -1.98894 -0.00194 -0.05939 0.00000 -0.05939 -2.04833 D15 0.04160 0.00045 -0.04303 0.00000 -0.04303 -0.00143 D16 0.04495 -0.00254 -0.04554 0.00000 -0.04554 -0.00059 D17 -3.11004 -0.00157 -0.02727 0.00000 -0.02727 -3.13731 D18 -3.10387 -0.00125 -0.04308 0.00000 -0.04308 3.13623 D19 0.02433 -0.00028 -0.02482 0.00000 -0.02482 -0.00049 D20 0.05211 -0.00252 -0.06294 0.00000 -0.06294 -0.01083 D21 -3.09513 -0.00104 -0.01811 0.00000 -0.01811 -3.11324 D22 -0.01466 0.00052 0.02173 0.00000 0.02173 0.00707 D23 3.10886 0.00127 0.03849 0.00000 0.03849 -3.13583 D24 0.08235 -0.00491 -0.07643 0.00000 -0.07643 0.00592 D25 -3.12118 -0.00078 -0.01764 0.00000 -0.01764 -3.13882 D26 0.00551 -0.00054 -0.00159 0.00000 -0.00159 0.00392 D27 -3.12187 -0.00162 -0.02088 0.00000 -0.02088 3.14043 D28 -0.05711 0.00356 0.05082 0.00000 0.05082 -0.00630 D29 -3.13462 -0.00084 -0.01005 0.00000 -0.01005 3.13851 D30 -0.93717 0.00109 0.01721 0.00000 0.01721 -0.91996 D31 1.27738 0.00051 -0.00912 0.00000 -0.00912 1.26826 D32 -2.99003 0.00178 0.01624 0.00000 0.01624 -2.97379 D33 -2.94340 -0.00223 -0.04419 0.00000 -0.04419 -2.98759 D34 -0.72885 -0.00281 -0.07052 0.00000 -0.07052 -0.79937 D35 1.28693 -0.00154 -0.04516 0.00000 -0.04516 1.24177 D36 1.15816 0.00062 0.00907 0.00000 0.00907 1.16723 D37 -2.91047 0.00003 -0.01726 0.00000 -0.01726 -2.92773 D38 -0.89470 0.00131 0.00810 0.00000 0.00810 -0.88660 D39 1.18484 -0.00111 -0.04420 0.00000 -0.04420 1.14065 D40 -0.91991 -0.00044 -0.02657 0.00000 -0.02657 -0.94648 D41 -3.01331 -0.00084 -0.02841 0.00000 -0.02841 -3.04172 D42 -3.10395 0.00213 0.00979 0.00000 0.00979 -3.09416 D43 1.07448 0.00280 0.02742 0.00000 0.02742 1.10190 D44 -1.01891 0.00240 0.02558 0.00000 0.02558 -0.99334 D45 -0.93088 -0.00164 -0.04971 0.00000 -0.04971 -0.98059 D46 -3.03564 -0.00098 -0.03208 0.00000 -0.03208 -3.06772 D47 1.15416 -0.00137 -0.03393 0.00000 -0.03393 1.12023 D48 -3.08667 -0.00057 -0.01713 0.00000 -0.01713 -3.10380 D49 0.02604 0.00028 0.02132 0.00000 0.02132 0.04736 D50 1.15742 -0.00103 -0.03180 0.00000 -0.03180 1.12562 D51 -2.01306 -0.00019 0.00666 0.00000 0.00666 -2.00640 D52 -1.01436 0.00111 0.01847 0.00000 0.01847 -0.99588 D53 2.09835 0.00195 0.05693 0.00000 0.05693 2.15528 D54 1.12806 0.00038 0.00062 0.00000 0.00062 1.12868 D55 -0.97589 0.00023 -0.00468 0.00000 -0.00468 -0.98056 D56 -3.05353 0.00009 -0.00907 0.00000 -0.00907 -3.06261 D57 -1.12388 0.00131 0.03153 0.00000 0.03153 -1.09235 D58 3.05536 0.00115 0.02622 0.00000 0.02622 3.08158 D59 0.97771 0.00101 0.02183 0.00000 0.02183 0.99954 D60 -3.10771 -0.00111 -0.01326 0.00000 -0.01326 -3.12097 D61 1.07153 -0.00126 -0.01856 0.00000 -0.01856 1.05297 D62 -1.00612 -0.00140 -0.02296 0.00000 -0.02296 -1.02907 D63 1.83008 0.00210 0.09384 0.00000 0.09384 1.92392 D64 -1.30542 0.00048 0.04604 0.00000 0.04604 -1.25938 D65 -2.21038 -0.00084 0.05370 0.00000 0.05370 -2.15667 D66 0.93731 -0.00246 0.00590 0.00000 0.00590 0.94321 D67 -0.20236 0.00156 0.09004 0.00000 0.09004 -0.11232 D68 2.94532 -0.00005 0.04224 0.00000 0.04224 2.98756 D69 -0.00489 -0.00007 0.01133 0.00000 0.01133 0.00644 D70 3.12032 0.00053 0.02704 0.00000 0.02704 -3.13583 D71 -3.11916 -0.00085 -0.02512 0.00000 -0.02512 3.13891 D72 0.00604 -0.00024 -0.00941 0.00000 -0.00941 -0.00336 D73 -3.13660 0.00006 -0.01087 0.00000 -0.01087 3.13572 D74 0.01428 0.00009 -0.01103 0.00000 -0.01103 0.00325 D75 -0.02159 0.00068 0.02461 0.00000 0.02461 0.00302 D76 3.12929 0.00071 0.02445 0.00000 0.02445 -3.12945 D77 3.13465 0.00025 0.00794 0.00000 0.00794 -3.14060 D78 -0.00933 0.00029 0.01074 0.00000 0.01074 0.00142 D79 0.00887 -0.00027 -0.00722 0.00000 -0.00722 0.00166 D80 -3.13510 -0.00023 -0.00441 0.00000 -0.00441 -3.13952 D81 0.02164 -0.00062 -0.02271 0.00000 -0.02271 -0.00107 D82 -3.13930 -0.00001 -0.00105 0.00000 -0.00105 -3.14035 D83 -3.12917 -0.00065 -0.02271 0.00000 -0.02271 3.13131 D84 -0.00693 -0.00005 -0.00104 0.00000 -0.00104 -0.00797 D85 -0.03026 0.00185 0.03033 0.00000 0.03033 0.00007 D86 3.13002 0.00045 0.01013 0.00000 0.01013 3.14015 D87 3.13038 0.00120 0.01270 0.00000 0.01270 -3.14011 D88 0.00748 -0.00021 -0.00750 0.00000 -0.00750 -0.00003 D89 -2.97496 -0.00012 -0.12925 0.00000 -0.12925 -3.10420 D90 0.19382 -0.00073 -0.15564 0.00000 -0.15564 0.03817 D91 0.14645 0.00066 -0.11055 0.00000 -0.11055 0.03591 D92 -2.96796 0.00005 -0.13694 0.00000 -0.13694 -3.10490 D93 -3.12202 -0.00064 -0.01929 0.00000 -0.01929 -3.14131 D94 -0.00933 0.00041 0.00988 0.00000 0.00988 0.00055 D95 0.02195 -0.00068 -0.02209 0.00000 -0.02209 -0.00014 D96 3.13464 0.00037 0.00708 0.00000 0.00708 -3.14146 D97 3.10723 0.00105 0.03381 0.00000 0.03381 3.14104 D98 -0.00525 0.00000 0.00442 0.00000 0.00442 -0.00082 D99 -0.01527 0.00046 0.01244 0.00000 0.01244 -0.00283 D100 -3.12774 -0.00058 -0.01696 0.00000 -0.01696 3.13849 D101 -3.12042 -0.00026 -0.01952 0.00000 -0.01952 -3.13994 D102 0.02619 -0.00011 -0.02155 0.00000 -0.02155 0.00464 D103 -0.00545 0.00028 0.00632 0.00000 0.00632 0.00087 D104 3.14116 0.00043 0.00430 0.00000 0.00430 -3.13773 D105 3.12396 0.00030 0.01640 0.00000 0.01640 3.14036 D106 -0.02300 0.00046 0.02196 0.00000 0.02196 -0.00103 D107 0.00908 -0.00040 -0.00955 0.00000 -0.00955 -0.00047 D108 -3.13787 -0.00024 -0.00399 0.00000 -0.00399 3.14132 D109 0.00134 -0.00011 -0.00195 0.00000 -0.00195 -0.00061 D110 3.14038 0.00012 0.00185 0.00000 0.00185 -3.14095 D111 3.13804 -0.00026 0.00001 0.00000 0.00001 3.13805 D112 -0.00611 -0.00003 0.00382 0.00000 0.00382 -0.00229 D113 -0.00841 0.00031 0.00822 0.00000 0.00822 -0.00019 D114 3.14056 0.00007 0.00158 0.00000 0.00158 -3.14104 D115 3.13855 0.00016 0.00265 0.00000 0.00265 3.14120 D116 0.00433 -0.00008 -0.00398 0.00000 -0.00398 0.00035 D117 -0.00062 0.00003 0.00055 0.00000 0.00055 -0.00007 D118 3.13342 0.00033 0.00771 0.00000 0.00771 3.14113 D119 -3.13964 -0.00020 -0.00327 0.00000 -0.00327 3.14027 D120 -0.00561 0.00010 0.00389 0.00000 0.00389 -0.00172 D121 0.00413 -0.00014 -0.00366 0.00000 -0.00366 0.00046 D122 -3.12996 -0.00043 -0.01077 0.00000 -0.01077 -3.14073 D123 3.13834 0.00011 0.00298 0.00000 0.00298 3.14132 D124 0.00425 -0.00019 -0.00413 0.00000 -0.00413 0.00013 Item Value Threshold Converged? Maximum Force 0.009675 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.668433 0.001800 NO RMS Displacement 0.114482 0.001200 NO Predicted change in Energy=-1.923048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748680 -1.720037 2.546365 2 9 0 -3.578472 -1.151194 1.747090 3 9 0 -7.063457 -1.194232 -1.394269 4 8 0 -0.921493 0.300920 -1.308484 5 7 0 -2.138568 2.078684 0.712042 6 7 0 1.560982 -1.012349 0.214842 7 7 0 -1.825355 2.806833 -0.394443 8 7 0 -3.446652 3.837359 0.785167 9 7 0 8.715299 0.918980 -1.608696 10 6 0 -1.588811 -0.202919 -0.161991 11 6 0 -0.888619 -1.555953 0.227015 12 6 0 -1.449628 0.823405 0.996317 13 6 0 -3.075549 -0.469649 -0.481706 14 6 0 -0.812375 -2.522053 -0.968739 15 6 0 0.482542 -1.374243 0.838680 16 6 0 -3.992225 -0.927703 0.465798 17 6 0 -3.579191 -0.269092 -1.771609 18 6 0 2.666892 -0.970223 1.044596 19 6 0 -5.327395 -1.178680 0.195969 20 6 0 -4.912743 -0.506075 -2.097186 21 6 0 -3.106779 2.711909 1.398766 22 6 0 2.411860 -1.323481 2.346457 23 6 0 -5.760089 -0.957179 -1.100571 24 6 0 3.971810 -0.569130 0.488698 25 6 0 -2.639167 3.847391 -0.306725 26 6 0 5.134483 -0.552840 1.278566 27 6 0 4.073890 -0.190301 -0.860169 28 6 0 6.355235 -0.172030 0.745237 29 6 0 5.290739 0.192367 -1.405223 30 6 0 6.442803 0.204683 -0.604991 31 6 0 7.698377 0.598549 -1.159502 32 1 0 -1.515546 -2.013727 0.993904 33 1 0 -0.392130 1.043860 1.143548 34 1 0 -1.860985 0.433006 1.924340 35 1 0 -0.177462 -2.115845 -1.755010 36 1 0 -1.806352 -2.707278 -1.379607 37 1 0 -0.395001 -3.477155 -0.643347 38 1 0 -1.095512 1.258070 -1.366465 39 1 0 -2.899962 0.074509 -2.539475 40 1 0 -5.996131 -1.531575 0.969540 41 1 0 -5.284767 -0.346496 -3.100873 42 1 0 -3.520965 2.329857 2.318831 43 1 0 3.089302 -1.374596 3.183575 44 1 0 -2.644634 4.630859 -1.049004 45 1 0 5.093603 -0.842006 2.321013 46 1 0 3.186267 -0.199113 -1.477816 47 1 0 7.241591 -0.165488 1.367018 48 1 0 5.353259 0.482222 -2.446695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436965 0.000000 3 F 8.765531 4.692026 0.000000 4 O 4.661932 4.301709 6.321911 0.000000 5 N 5.111870 3.684665 6.277185 2.953682 0.000000 6 N 2.568396 5.364797 8.775151 3.194978 4.846480 7 N 5.980514 4.829654 6.666775 2.816387 1.361107 8 N 7.182428 5.082158 6.568723 4.823505 2.193027 9 N 9.364612 12.910605 15.921079 9.661257 11.159622 10 C 3.885962 2.915916 5.698505 1.419018 2.504372 11 C 2.843775 3.116050 6.394374 2.409734 3.874043 12 C 3.701932 2.999113 6.426573 2.421575 1.459855 13 C 5.035614 2.384317 4.154660 2.432549 2.965968 14 C 3.928877 4.111724 6.404702 2.845437 5.074504 15 C 1.762552 4.167348 7.871503 3.063952 4.336929 16 C 5.237626 1.364862 3.600465 3.753263 3.540486 17 C 6.283359 3.627581 3.624690 2.757309 3.708904 18 C 2.548935 6.287354 10.033839 4.475410 5.700778 19 C 6.537286 2.337833 2.354359 4.885137 4.587523 20 C 7.422127 4.120062 2.365000 4.147694 4.718981 21 C 5.985289 3.907350 6.222080 4.232912 1.345361 22 C 1.721450 6.022707 10.187805 5.206584 5.912058 23 C 7.499744 3.592529 1.356916 5.003804 5.061368 24 C 3.993388 7.676530 11.212200 5.285004 6.663146 25 C 7.114343 5.485098 6.795223 4.065880 2.101621 26 C 4.712211 8.746034 12.503806 6.640526 7.755200 27 C 5.000159 8.141238 11.195250 5.039458 6.798145 28 C 6.088830 10.031999 13.626580 7.575766 8.787008 29 C 6.316853 9.508161 12.431771 6.213934 7.952081 30 C 6.786652 10.382516 13.601433 7.398448 8.881801 31 C 8.210212 11.776128 14.872152 8.626294 10.122201 32 H 2.760998 2.359431 6.095429 3.318355 4.149147 33 H 3.302797 3.916031 7.480386 2.616228 2.075356 34 H 3.439892 2.343260 6.381754 3.369160 2.062759 35 H 4.417717 4.976156 6.956754 2.567824 5.246556 36 H 4.787075 3.916381 5.470528 3.136445 5.233621 37 H 3.817032 4.610723 7.088295 3.872138 5.978666 38 H 5.251705 4.654446 6.452203 0.974567 2.466082 39 H 6.511432 4.509697 4.500654 2.341140 3.894714 40 H 6.929240 2.567946 2.615449 5.856567 5.289713 41 H 8.377373 5.202089 2.606701 4.761298 5.506213 42 H 5.889251 3.528160 6.225397 4.902168 2.134451 43 H 2.450281 6.824413 11.138568 6.250794 6.735298 44 H 8.048300 6.490172 7.319624 4.667431 3.141812 45 H 4.438477 8.696543 12.716976 7.117648 7.963888 46 H 4.944601 7.554347 10.298256 4.141546 6.191745 47 H 6.779778 10.871515 14.605390 8.603011 9.667093 48 H 7.140220 10.001585 12.573501 6.379727 8.285758 6 7 8 9 10 6 N 0.000000 7 N 5.140492 0.000000 8 N 6.994379 2.254344 0.000000 9 N 7.631485 10.777002 12.734227 0.000000 10 C 3.273893 3.027969 4.546705 10.465481 0.000000 11 C 2.509223 4.505284 5.995238 10.086147 1.572353 12 C 3.611713 2.451402 3.621686 10.493853 1.553831 13 C 4.719865 3.507981 4.504775 11.925707 1.543941 14 C 3.051703 5.454628 7.103360 10.150213 2.575282 15 C 1.297372 4.932380 6.527038 8.889702 2.581443 16 C 5.559519 4.402510 4.806814 13.007495 2.587630 17 C 5.560558 3.799189 4.839174 12.352835 2.560637 18 C 1.383222 6.042951 7.781745 6.869663 4.489500 19 C 6.890411 5.338275 5.389341 14.312730 3.880368 20 C 6.892815 4.838042 5.415053 13.711051 3.858160 21 C 6.087673 2.206050 1.326143 12.329677 3.638188 22 C 2.316156 6.521197 7.962039 7.772079 4.853178 23 C 7.438511 5.490768 5.647618 14.605308 4.341590 24 C 2.466482 6.766401 8.633575 5.395759 5.610527 25 C 6.444405 1.323913 1.358072 11.798076 4.186790 26 C 3.756669 7.907319 9.651588 4.829574 6.884790 27 C 2.854140 6.633310 8.688367 4.830473 5.705593 28 C 4.896153 8.780350 10.590269 3.507307 7.995742 29 C 4.241112 7.648261 9.717292 3.506705 7.002148 30 C 5.097595 8.670522 10.626862 2.584933 8.054143 31 C 6.492413 9.806289 11.767892 1.156971 9.374926 32 H 3.327870 5.026060 6.165058 10.956481 2.149531 33 H 2.984148 2.743651 4.154778 9.515025 2.165857 34 H 4.089168 3.318595 3.924497 11.161375 2.198012 35 H 2.849597 5.366512 7.251258 9.397487 2.861625 36 H 4.093164 5.601457 7.085838 11.131368 2.793156 37 H 3.261537 6.449524 8.053281 10.161470 3.518168 38 H 3.835662 1.968797 4.100013 9.819657 1.956679 39 H 5.354208 3.636143 5.050856 11.683054 2.729196 40 H 7.612432 6.170705 5.946367 15.135345 4.740269 41 H 7.635549 5.407012 5.998717 14.136119 4.724164 42 H 6.436094 3.234880 2.151792 12.928348 4.037655 43 H 3.358624 7.378374 8.696869 7.738100 5.869445 44 H 7.150546 2.103982 2.153382 11.964087 5.026626 45 H 4.116356 8.280078 9.858561 5.626755 7.157402 46 H 2.483545 5.943548 8.087633 5.642469 4.953057 47 H 5.857816 9.702935 11.428030 3.493245 8.961879 48 H 4.868150 7.819722 9.956922 3.492322 7.340411 11 12 13 14 15 11 C 0.000000 12 C 2.562791 0.000000 13 C 2.542638 2.549541 0.000000 14 C 1.539152 3.931873 3.093788 0.000000 15 C 1.512361 2.930492 3.901503 2.502207 0.000000 16 C 3.175545 3.132512 1.395662 3.835531 4.512425 17 C 3.590221 3.659235 1.399188 3.657282 4.953044 18 C 3.695020 4.490564 5.962868 4.308943 2.230923 19 C 4.454888 4.436889 2.456171 4.852484 5.848648 20 C 4.764213 4.830160 2.446708 4.706440 6.203396 21 C 4.950543 2.544516 3.695871 6.185768 5.467500 22 C 3.929280 4.619858 6.232110 4.777320 2.449130 23 C 5.084510 5.113462 2.797755 5.190963 6.550197 24 C 4.966495 5.620393 7.114552 5.369027 3.598011 25 C 5.704860 3.501059 4.342567 6.659223 6.190515 26 C 6.195946 6.732327 8.397030 6.655321 4.744339 27 C 5.260558 5.914676 7.164897 5.415204 4.145550 28 C 7.393052 7.872091 9.514918 7.735306 5.995213 29 C 6.626106 7.183185 8.443099 6.693772 5.532461 30 C 7.585633 8.076972 9.543006 7.759189 6.332607 31 C 8.961072 9.401282 10.847947 9.066832 7.742927 32 H 1.091198 2.837898 2.644846 2.145882 2.103661 33 H 2.800993 1.090219 3.483231 4.165825 2.589443 34 H 2.789689 1.087590 2.842360 4.266364 3.152289 35 H 2.178909 4.222250 3.567937 1.089193 2.777194 36 H 2.179224 4.270595 2.724715 1.091381 3.454970 37 H 2.166150 4.721816 4.031942 1.091925 2.718221 38 H 3.240480 2.428389 2.772789 3.811521 3.779153 39 H 3.789113 3.894373 2.135732 3.683391 4.995212 40 H 5.161261 5.120287 3.429810 5.622215 6.481904 41 H 5.644797 5.732707 3.428680 5.411223 7.059617 42 H 5.138527 2.882513 3.984801 6.456440 5.651484 43 H 4.959636 5.497016 7.229011 5.812181 3.506241 44 H 6.556558 4.484204 5.150019 7.384292 7.028786 45 H 6.378207 6.880572 8.644590 6.966032 4.872625 46 H 4.620839 5.353354 6.346319 4.652348 3.749295 47 H 8.326663 8.755148 10.485880 8.710656 6.886580 48 H 7.089706 7.632169 8.707012 7.016058 6.161496 16 17 18 19 20 16 C 0.000000 17 C 2.368619 0.000000 18 C 6.684359 6.887390 0.000000 19 C 1.385090 2.784767 8.041905 0.000000 20 C 2.755723 1.393026 8.218095 2.425467 0.000000 21 C 3.860210 4.377307 6.857026 4.638377 5.083169 22 C 6.686242 7.345944 1.372835 8.033781 8.606040 23 C 2.362144 2.383290 8.695741 1.384667 1.383738 24 C 7.972136 7.887752 1.474011 9.323757 9.253434 25 C 5.022856 4.469336 7.293129 5.721946 5.227577 26 C 9.170491 9.236460 2.513554 10.536345 10.599275 27 C 8.207567 7.707566 2.493201 9.511912 9.076865 28 C 10.378780 10.248745 3.785579 11.738777 11.625759 29 C 9.535654 8.889479 3.773301 10.825356 10.250740 30 C 10.550768 10.100784 4.284746 11.878249 11.475201 31 C 11.901312 11.327445 5.712699 13.216148 12.694085 32 H 2.755409 3.866580 4.310946 3.982988 4.834127 33 H 4.160179 4.514348 3.663869 5.494946 5.774131 34 H 2.919085 4.135844 4.821272 4.195330 5.134955 35 H 4.571224 3.870728 4.152179 5.586269 5.013116 36 H 3.369042 3.039963 5.376247 4.149312 3.874258 37 H 4.546419 4.658724 4.302214 5.505992 5.599192 38 H 4.065186 2.943642 4.993414 5.127161 4.268186 39 H 3.350990 1.081218 6.702752 3.865949 2.141024 40 H 2.152685 3.866439 8.681515 1.081737 3.410305 41 H 3.837917 2.163775 8.989039 3.400516 1.082246 42 H 3.777237 4.846609 7.127676 4.481023 5.429619 43 H 7.598293 8.381216 2.217471 8.933362 9.626706 44 H 5.916776 5.040344 7.997974 6.519042 5.712363 45 H 9.273696 9.607036 2.744924 10.640787 10.943504 46 H 7.472565 6.772195 2.688294 8.731755 8.128456 47 H 11.295654 11.267256 4.656118 12.664017 12.642964 48 H 9.889822 8.989376 4.638456 11.127382 10.319384 21 22 23 24 25 21 C 0.000000 22 C 6.902019 0.000000 23 C 5.171938 8.876764 0.000000 24 C 7.854926 2.540425 9.868446 0.000000 25 C 2.101590 7.700011 5.783964 7.990204 0.000000 26 C 8.865180 3.024393 11.158650 1.405690 9.072200 27 C 8.067689 3.785352 9.866764 1.404768 7.853304 28 C 9.913320 4.409076 12.280251 2.429859 9.907656 29 C 9.204822 4.965968 11.114633 2.430306 8.800528 30 C 10.074510 5.224446 12.268093 2.810827 9.789814 31 C 11.303204 6.628213 13.548213 4.238790 10.869545 32 H 5.002755 4.210743 4.849666 5.696768 6.107934 33 H 3.196379 3.861820 6.152659 4.698355 3.874565 34 H 2.649835 4.639034 5.126959 6.089897 4.152258 35 H 6.467952 4.914719 5.739036 4.964173 6.611937 36 H 6.227202 5.795840 4.332753 6.438121 6.693903 37 H 7.058928 4.632031 5.945040 5.367232 7.668022 38 H 3.715554 5.722924 5.170716 5.697196 3.195387 39 H 4.744301 7.351337 3.363800 7.536933 4.391790 40 H 5.151673 8.522530 2.161250 10.025834 6.467714 41 H 5.860394 9.479766 2.144778 9.930700 5.691674 42 H 1.078903 6.967500 5.245054 8.239853 3.158167 43 H 7.633903 1.078103 9.840725 2.947873 8.500982 44 H 3.144444 8.517714 6.398037 8.554633 1.079273 45 H 8.984826 2.724741 11.380823 2.165701 9.417599 46 H 7.506743 4.060662 8.986337 2.149691 7.188973 47 H 10.741005 5.062268 13.257431 3.409669 10.795091 48 H 9.556742 5.906496 11.286737 3.410319 8.932117 26 27 28 29 30 26 C 0.000000 27 C 2.414639 0.000000 28 C 1.385530 2.789659 0.000000 29 C 2.789708 1.387169 2.427018 0.000000 30 C 2.415230 2.415136 1.404527 1.402774 0.000000 31 C 3.720676 3.721396 2.454761 2.453994 1.427963 32 H 6.814551 6.164760 8.087205 7.546401 8.415054 33 H 5.754227 5.048106 6.867604 6.286197 7.104782 34 H 7.094046 6.585191 8.322417 7.892468 8.683464 35 H 6.313661 4.752100 7.259875 5.945705 7.108819 36 H 7.738389 6.417338 8.806472 7.666635 8.782261 37 H 6.543742 5.551703 7.643148 6.809808 7.766143 38 H 7.006313 5.392294 7.875158 6.474676 7.649554 39 H 8.917584 7.178078 9.823889 8.269704 9.541826 40 H 11.177834 10.322411 12.427989 11.662113 12.657836 41 H 11.304106 9.624427 12.260206 10.724128 12.002880 42 H 9.181986 8.610404 10.308975 9.802222 10.599140 43 H 2.913263 4.327104 4.249468 5.325294 5.300314 44 H 9.633430 8.271506 10.357832 9.099299 10.117791 45 H 1.082582 3.403595 2.126889 3.872160 3.387832 46 H 3.393864 1.081407 3.871054 2.141805 3.395572 47 H 2.144242 3.872378 1.082720 3.408696 2.159609 48 H 3.872569 2.146191 3.408876 1.082862 2.157778 31 32 33 34 35 31 C 0.000000 32 H 9.816187 0.000000 33 H 8.423696 3.260873 0.000000 34 H 10.045839 2.640367 1.772093 0.000000 35 H 8.351730 3.058990 4.293187 4.782103 0.000000 36 H 10.065625 2.489806 4.736810 4.558556 1.773134 37 H 9.076373 2.465326 4.861335 4.902191 1.770955 38 H 8.821014 4.056159 2.615492 3.477941 3.518109 39 H 10.700642 4.331524 4.559991 4.597133 3.581207 40 H 14.021761 4.506518 6.169924 4.676607 6.451469 41 H 13.161461 5.809808 6.624658 6.130470 5.570144 42 H 11.873073 4.964258 3.581157 2.551314 6.894887 43 H 6.633188 5.138850 4.704360 5.418343 5.967479 44 H 11.101784 7.042643 4.769447 5.203542 7.218268 45 H 4.579741 6.842149 5.919137 7.081617 6.783860 46 H 4.593118 5.613311 4.606675 6.119558 3.881413 47 H 2.678751 8.957827 7.732151 9.139240 8.282107 48 H 2.677681 8.077621 6.798146 8.435264 6.149573 36 37 38 39 40 36 H 0.000000 37 H 1.768248 0.000000 38 H 4.028580 4.841072 0.000000 39 H 3.206184 4.741777 2.456178 0.000000 40 H 4.945201 6.144863 6.103696 4.947621 0.000000 41 H 4.542622 6.304781 4.809642 2.485902 4.298687 42 H 6.480052 7.229629 4.540149 5.392159 4.780972 43 H 6.823935 5.586273 6.719112 8.409785 9.352630 44 H 7.393258 8.424090 3.725085 4.800731 7.299495 45 H 8.048802 6.771722 7.504196 9.400076 11.193041 46 H 5.588092 4.926193 4.524314 6.184187 9.595907 47 H 9.791319 8.563075 8.888518 10.870575 13.313958 48 H 7.910222 7.209107 6.584488 8.263806 12.022258 41 42 43 44 45 41 H 0.000000 42 H 6.296591 0.000000 43 H 10.520280 7.626689 0.000000 44 H 5.996209 4.171915 9.319776 0.000000 45 H 11.719767 9.179951 2.246082 10.059303 0.000000 46 H 8.626380 8.111546 4.808298 7.583661 4.299110 47 H 13.300544 11.088972 4.690770 11.250758 2.445739 48 H 10.690291 10.240891 6.346118 9.117622 4.955002 46 47 48 46 H 0.000000 47 H 4.953774 0.000000 48 H 2.469575 4.304618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701064 0.0616004 0.0586763 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 3073.0061666611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.16D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.000078 0.000040 0.000134 Rot= 1.000000 -0.000153 0.000213 -0.000142 Ang= -0.03 deg. B after Tr= 0.005856 -0.013673 -0.005713 Rot= 0.999993 -0.003578 -0.000417 -0.000497 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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1648 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 862. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1641 721. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483108 A.U. after 7 cycles NFock= 7 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 -0.000018846 0.000001328 -0.000046505 2 9 0.000016335 0.000000028 -0.000001917 3 9 -0.000006379 -0.000011216 0.000009020 4 8 0.000053934 -0.000025280 0.000028493 5 7 -0.000064167 -0.000069758 0.000064186 6 7 0.000004799 0.000014868 -0.000027860 7 7 -0.000018783 0.000116137 0.000032479 8 7 -0.000018937 0.000022086 -0.000073411 9 7 0.000113880 -0.000012765 -0.000033301 10 6 -0.000044540 0.000057141 -0.000026041 11 6 0.000000746 -0.000069442 -0.000011480 12 6 -0.000029154 0.000003546 0.000030979 13 6 -0.000008531 -0.000000657 -0.000042141 14 6 0.000025586 0.000019814 -0.000051231 15 6 -0.000009350 -0.000004841 0.000067230 16 6 -0.000000818 -0.000002577 0.000029541 17 6 0.000016921 -0.000011409 0.000016906 18 6 -0.000053437 -0.000036860 -0.000026027 19 6 0.000026422 -0.000005216 -0.000012567 20 6 0.000004045 0.000004094 0.000008740 21 6 0.000073776 -0.000097559 0.000048588 22 6 0.000055544 0.000011874 0.000045397 23 6 -0.000018994 0.000010359 -0.000003383 24 6 0.000025372 0.000030793 -0.000034067 25 6 0.000010173 0.000040967 -0.000049062 26 6 0.000026939 -0.000008207 0.000018016 27 6 -0.000034991 -0.000013920 0.000014777 28 6 0.000031227 0.000005125 -0.000025942 29 6 0.000033214 0.000002035 0.000005620 30 6 -0.000013325 -0.000043595 0.000032430 31 6 -0.000118263 0.000058340 0.000028168 32 1 -0.000019666 0.000030824 0.000004881 33 1 0.000012675 -0.000029350 -0.000035149 34 1 0.000013056 0.000000985 0.000015193 35 1 0.000003770 0.000008764 0.000006263 36 1 -0.000005886 -0.000003287 0.000004243 37 1 -0.000006776 0.000001814 0.000016170 38 1 -0.000027181 0.000002714 -0.000004565 39 1 0.000017987 0.000007877 0.000011754 40 1 -0.000022840 0.000001255 -0.000020160 41 1 -0.000012736 -0.000003912 0.000005693 42 1 0.000011807 -0.000002278 0.000016691 43 1 -0.000001378 -0.000010390 -0.000015122 44 1 0.000012510 -0.000001521 -0.000015324 45 1 -0.000030971 0.000019165 -0.000001889 46 1 -0.000012031 -0.000007593 0.000008592 47 1 0.000005867 0.000001462 -0.000014712 48 1 0.000001396 -0.000001763 0.000001809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118263 RMS 0.000032713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116651 RMS 0.000020467 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 102 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -4.49863 -0.00054 0.00000 0.00002 0.00203 Eigenvalues --- 0.00388 0.00547 0.00814 0.00952 0.01065 Eigenvalues --- 0.01309 0.01486 0.01522 0.01785 0.01808 Eigenvalues --- 0.01991 0.02043 0.02051 0.02106 0.02111 Eigenvalues --- 0.02133 0.02150 0.02152 0.02163 0.02176 Eigenvalues --- 0.02189 0.02227 0.02243 0.02261 0.02273 Eigenvalues --- 0.02285 0.02353 0.02419 0.02475 0.02585 Eigenvalues --- 0.02598 0.03029 0.03819 0.04660 0.04774 Eigenvalues --- 0.05153 0.05423 0.05539 0.05573 0.06146 Eigenvalues --- 0.06551 0.07370 0.07575 0.08256 0.09436 Eigenvalues --- 0.12191 0.12938 0.14316 0.14479 0.15540 Eigenvalues --- 0.15711 0.15920 0.15996 0.15999 0.16005 Eigenvalues --- 0.16014 0.16043 0.16072 0.16147 0.16393 Eigenvalues --- 0.16975 0.17679 0.18332 0.18923 0.19118 Eigenvalues --- 0.21047 0.21524 0.22396 0.22710 0.23016 Eigenvalues --- 0.23367 0.23537 0.24061 0.24157 0.24233 Eigenvalues --- 0.24756 0.24972 0.25072 0.25315 0.25749 Eigenvalues --- 0.26576 0.27261 0.27322 0.28359 0.29401 Eigenvalues --- 0.30237 0.31351 0.31804 0.32315 0.34014 Eigenvalues --- 0.34460 0.34503 0.34606 0.34724 0.34924 Eigenvalues --- 0.35041 0.35419 0.35605 0.35648 0.35742 Eigenvalues --- 0.35752 0.35785 0.35939 0.36052 0.36094 Eigenvalues --- 0.36280 0.36940 0.37597 0.38549 0.39578 Eigenvalues --- 0.41600 0.41863 0.42254 0.42606 0.43801 Eigenvalues --- 0.44945 0.45725 0.46414 0.46852 0.47104 Eigenvalues --- 0.47543 0.48228 0.48381 0.49498 0.49952 Eigenvalues --- 0.51131 0.52626 0.54110 0.54643 0.58026 Eigenvalues --- 0.61736 1.28142 1.57521 RFO step: Lambda=-4.49863139D+00 EMin=-4.49863138D+00 I= 1 Eig= -4.50D+00 Dot1= -1.06D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -5.44D-04 Dot1= -1.14D-05 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.17D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.96D-05. Quartic linear search produced a step of -0.00013. Maximum step size ( 0.372) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13027786 RMS(Int)= 0.00418450 Iteration 2 RMS(Cart)= 0.00996730 RMS(Int)= 0.00035210 Iteration 3 RMS(Cart)= 0.00004402 RMS(Int)= 0.00035128 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33074 -0.00003 -0.00000 -0.12781 -0.12784 3.20290 R2 3.25307 0.00003 -0.00000 0.02269 0.02269 3.27576 R3 2.57922 0.00000 0.00000 -0.00937 -0.00937 2.56985 R4 2.56420 0.00001 0.00000 -0.20436 -0.20436 2.35984 R5 2.68156 -0.00001 -0.00000 0.03721 0.03721 2.71877 R6 1.84167 0.00001 -0.00000 0.01519 0.01519 1.85685 R7 2.57212 0.00008 -0.00000 0.03634 0.03673 2.60885 R8 2.75873 0.00001 -0.00000 -0.06684 -0.06684 2.69189 R9 2.54236 -0.00006 0.00000 -0.06894 -0.06915 2.47322 R10 2.45168 0.00001 -0.00000 -0.00311 -0.00312 2.44855 R11 2.61391 -0.00000 -0.00000 0.00700 0.00702 2.62093 R12 2.50183 -0.00004 0.00000 0.00279 0.00326 2.50509 R13 2.50605 0.00012 -0.00000 0.17312 0.17258 2.67863 R14 2.56638 0.00000 -0.00000 0.09480 0.09470 2.66109 R15 2.18636 0.00011 -0.00000 -0.00339 -0.00339 2.18297 R16 2.97132 0.00001 -0.00000 0.01310 0.01310 2.98442 R17 2.93632 0.00001 -0.00000 0.01791 0.01791 2.95422 R18 2.91763 -0.00001 -0.00000 -0.03373 -0.03373 2.88389 R19 2.90858 -0.00000 -0.00000 -0.01509 -0.01509 2.89348 R20 2.85795 0.00001 -0.00000 0.01833 0.01833 2.87628 R21 2.06206 0.00000 0.00000 -0.00238 -0.00238 2.05968 R22 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06021 R23 2.05525 0.00001 0.00000 0.00014 0.00014 2.05539 R24 2.63742 0.00001 -0.00000 -0.03167 -0.03171 2.60571 R25 2.64408 -0.00003 -0.00000 -0.07006 -0.07006 2.57403 R26 2.05828 -0.00000 0.00000 -0.01054 -0.01054 2.04773 R27 2.06241 0.00000 0.00000 0.01509 0.01509 2.07750 R28 2.06344 0.00000 0.00000 0.00372 0.00372 2.06716 R29 2.61744 0.00001 0.00000 0.06981 0.06976 2.68720 R30 2.63244 0.00002 0.00000 0.01942 0.01947 2.65191 R31 2.04321 0.00001 0.00000 -0.00072 -0.00072 2.04248 R32 2.59428 0.00001 0.00000 -0.02087 -0.02084 2.57345 R33 2.78548 0.00003 -0.00000 0.02114 0.02114 2.80662 R34 2.61664 -0.00001 -0.00000 -0.05094 -0.05095 2.56569 R35 2.04419 -0.00000 -0.00000 -0.00357 -0.00357 2.04062 R36 2.61489 0.00000 0.00000 -0.01917 -0.01913 2.59576 R37 2.04515 -0.00000 -0.00000 -0.01510 -0.01510 2.03005 R38 2.03883 0.00001 0.00000 0.01719 0.01719 2.05602 R39 2.03732 -0.00001 -0.00000 -0.01121 -0.01121 2.02611 R40 2.65637 0.00002 -0.00000 -0.04059 -0.04054 2.61582 R41 2.65463 -0.00004 -0.00000 -0.04564 -0.04561 2.60902 R42 2.03953 0.00001 -0.00000 0.01168 0.01168 2.05121 R43 2.61827 0.00002 0.00000 0.01883 0.01885 2.63712 R44 2.04578 -0.00001 -0.00000 0.00144 0.00144 2.04722 R45 2.62137 0.00003 0.00000 0.05054 0.05053 2.67190 R46 2.04356 0.00000 0.00000 0.00252 0.00252 2.04608 R47 2.65417 -0.00003 -0.00000 -0.02066 -0.02069 2.63348 R48 2.04604 -0.00000 -0.00000 -0.01141 -0.01141 2.03463 R49 2.65086 -0.00000 -0.00000 -0.04038 -0.04042 2.61044 R50 2.04631 -0.00000 -0.00000 -0.00167 -0.00167 2.04465 R51 2.69846 0.00001 0.00000 0.01282 0.01282 2.71128 A1 1.55897 0.00001 -0.00000 0.01589 0.01581 1.57478 A2 1.88895 -0.00002 0.00000 0.03700 0.03700 1.92595 A3 2.10564 0.00002 -0.00000 -0.04029 -0.04036 2.06528 A4 1.90579 -0.00003 -0.00000 0.02963 0.02971 1.93550 A5 2.27175 0.00001 0.00000 0.01071 0.01063 2.28238 A6 1.96562 -0.00000 -0.00000 -0.00793 -0.00793 1.95769 A7 1.79790 0.00007 -0.00000 0.06752 0.06864 1.86654 A8 1.79866 0.00004 -0.00000 0.02613 0.02515 1.82380 A9 1.87131 -0.00000 0.00000 0.01068 0.01179 1.88310 A10 1.90249 -0.00000 0.00000 -0.01157 -0.01188 1.89061 A11 1.92504 0.00001 -0.00000 0.07325 0.07367 1.99871 A12 1.92204 -0.00002 -0.00000 0.01426 0.01310 1.93514 A13 1.90857 -0.00001 -0.00000 -0.07437 -0.07438 1.83419 A14 1.93342 0.00002 -0.00000 -0.01087 -0.01179 1.92163 A15 1.94979 0.00002 -0.00000 -0.03409 -0.03413 1.91566 A16 1.98276 -0.00001 -0.00000 -0.00325 -0.00327 1.97949 A17 1.85358 -0.00002 -0.00000 -0.03744 -0.03701 1.81657 A18 1.92273 -0.00002 0.00000 0.00603 0.00535 1.92808 A19 1.88718 0.00002 0.00000 0.03240 0.03120 1.91838 A20 1.86195 0.00002 0.00000 0.04085 0.04030 1.90225 A21 1.96115 0.00002 -0.00000 -0.05356 -0.05364 1.90751 A22 1.88618 0.00002 -0.00000 0.04613 0.04411 1.93029 A23 1.87163 -0.00001 0.00000 0.00266 0.00318 1.87481 A24 1.89771 -0.00004 0.00000 -0.05082 -0.05035 1.84736 A25 1.94454 0.00001 -0.00000 0.05353 0.05408 1.99862 A26 1.90099 0.00001 0.00000 0.00446 0.00469 1.90568 A27 2.15147 -0.00002 -0.00000 -0.03944 -0.03943 2.11204 A28 2.10919 0.00000 -0.00000 0.03800 0.03799 2.14718 A29 2.02249 0.00002 0.00000 0.00138 0.00134 2.02383 A30 1.93436 -0.00001 -0.00000 -0.00033 -0.00040 1.93396 A31 1.93252 0.00000 0.00000 -0.00484 -0.00502 1.92750 A32 1.91395 -0.00002 0.00000 -0.03664 -0.03690 1.87705 A33 1.89909 0.00001 0.00000 0.02504 0.02502 1.92411 A34 1.89496 0.00002 -0.00000 0.01359 0.01345 1.90841 A35 1.88795 0.00001 -0.00000 0.00407 0.00369 1.89164 A36 1.97696 0.00000 0.00000 0.01972 0.01965 1.99661 A37 2.10039 0.00005 -0.00000 0.06258 0.06257 2.16295 A38 2.20518 -0.00005 0.00000 -0.08274 -0.08272 2.12246 A39 2.08513 -0.00001 -0.00000 -0.03222 -0.03218 2.05295 A40 2.03245 0.00003 0.00000 0.03992 0.03996 2.07241 A41 2.16560 -0.00002 -0.00000 -0.00770 -0.00780 2.15780 A42 2.13609 -0.00001 -0.00000 -0.00623 -0.00617 2.12992 A43 2.06479 -0.00002 -0.00000 -0.02778 -0.02781 2.03698 A44 2.08227 0.00002 0.00000 0.03399 0.03396 2.11623 A45 1.99599 0.00001 0.00000 -0.00716 -0.00712 1.98887 A46 2.08272 0.00000 -0.00000 -0.00000 -0.00003 2.08269 A47 2.20448 -0.00002 0.00000 0.00717 0.00714 2.21162 A48 2.04278 0.00001 -0.00000 0.01611 0.01606 2.05884 A49 2.11265 0.00003 -0.00000 0.03284 0.03287 2.14552 A50 2.12776 -0.00004 0.00000 -0.04896 -0.04893 2.07882 A51 2.06388 0.00000 -0.00000 0.03885 0.03892 2.10279 A52 2.11852 0.00001 0.00000 0.00231 0.00222 2.12074 A53 2.10078 -0.00002 0.00000 -0.04119 -0.04127 2.05951 A54 1.92592 -0.00002 0.00000 -0.04250 -0.04325 1.88267 A55 2.14706 0.00000 0.00000 0.01494 0.01530 2.16236 A56 2.21019 0.00002 -0.00000 0.02753 0.02789 2.23808 A57 1.92717 -0.00003 -0.00000 -0.02070 -0.02072 1.90646 A58 2.10134 0.00002 0.00000 0.01693 0.01689 2.11824 A59 2.25467 0.00001 -0.00000 0.00375 0.00371 2.25838 A60 2.06563 -0.00001 -0.00000 -0.00165 -0.00172 2.06391 A61 2.08203 0.00002 -0.00000 0.04407 0.04399 2.12602 A62 2.13553 -0.00001 0.00000 -0.04242 -0.04243 2.09309 A63 2.12172 0.00001 0.00000 0.01394 0.01388 2.13560 A64 2.09421 -0.00002 -0.00000 -0.02460 -0.02466 2.06954 A65 2.06726 0.00001 -0.00000 0.01067 0.01073 2.07799 A66 1.99649 -0.00006 0.00000 -0.08062 -0.08043 1.91606 A67 2.12716 0.00001 -0.00000 0.01692 0.01667 2.14383 A68 2.15953 0.00005 -0.00000 0.06377 0.06350 2.22303 A69 2.11255 -0.00000 0.00000 0.00481 0.00486 2.11741 A70 2.10220 -0.00003 -0.00000 -0.02086 -0.02091 2.08130 A71 2.06842 0.00003 0.00000 0.01608 0.01603 2.08445 A72 2.11230 -0.00002 -0.00000 -0.01594 -0.01592 2.09638 A73 2.07897 -0.00001 -0.00000 -0.01710 -0.01711 2.06186 A74 2.09192 0.00002 0.00000 0.03304 0.03303 2.12494 A75 2.09289 -0.00001 0.00000 -0.00301 -0.00301 2.08988 A76 2.09657 0.00002 0.00000 0.01316 0.01316 2.10974 A77 2.09372 -0.00001 -0.00000 -0.01015 -0.01015 2.08357 A78 2.09291 0.00001 0.00000 0.00925 0.00920 2.10210 A79 2.09716 -0.00000 -0.00000 -0.00213 -0.00211 2.09506 A80 2.09312 -0.00000 -0.00000 -0.00712 -0.00709 2.08603 A81 2.08846 0.00001 -0.00000 -0.00579 -0.00586 2.08260 A82 2.09683 -0.00001 0.00000 -0.03690 -0.03687 2.05997 A83 2.09789 0.00000 0.00000 0.04269 0.04272 2.14062 A84 3.14184 -0.00005 -0.00000 0.09284 0.09284 3.23468 A85 3.14016 0.00008 -0.00000 0.05556 0.05556 3.19572 D1 0.00920 0.00001 0.00000 0.01497 0.01510 0.02430 D2 3.11423 0.00001 0.00000 0.00102 0.00049 3.11472 D3 -0.00489 -0.00001 -0.00000 -0.01017 -0.01024 -0.01512 D4 3.13806 0.00000 -0.00000 0.00300 0.00295 3.14101 D5 -2.77441 -0.00001 0.00000 -0.03770 -0.03707 -2.81149 D6 -0.69416 -0.00003 0.00000 -0.02099 -0.02134 -0.71550 D7 1.43217 0.00000 0.00000 0.00453 0.00425 1.43642 D8 -3.14047 -0.00001 0.00000 -0.00514 -0.00486 3.13785 D9 -0.00312 -0.00002 0.00000 0.00582 0.00601 0.00289 D10 -1.00580 -0.00000 -0.00000 0.03807 0.03859 -0.96721 D11 1.08803 -0.00003 -0.00000 -0.02741 -0.02817 1.05986 D12 3.13492 -0.00002 -0.00000 0.00308 0.00311 3.13803 D13 2.14103 0.00001 -0.00000 0.02451 0.02517 2.16620 D14 -2.04833 -0.00002 -0.00000 -0.04097 -0.04159 -2.08991 D15 -0.00143 -0.00001 -0.00000 -0.01047 -0.01031 -0.01174 D16 -0.00059 0.00003 -0.00000 0.00960 0.00972 0.00914 D17 -3.13731 0.00001 -0.00000 0.01730 0.01707 -3.12025 D18 3.13623 0.00002 -0.00000 0.02179 0.02220 -3.12475 D19 -0.00049 0.00000 -0.00000 0.02949 0.02954 0.02905 D20 -0.01083 -0.00000 -0.00000 -0.01532 -0.01542 -0.02624 D21 -3.11324 -0.00001 -0.00000 -0.00419 -0.00474 -3.11798 D22 0.00707 -0.00000 0.00000 0.00715 0.00686 0.01394 D23 -3.13583 0.00000 0.00000 0.01300 0.01272 -3.12311 D24 0.00592 0.00001 -0.00000 -0.02000 -0.01982 -0.01390 D25 -3.13882 0.00001 -0.00000 0.00686 0.00620 -3.13262 D26 0.00392 -0.00002 -0.00000 -0.02024 -0.02070 -0.01678 D27 3.14043 -0.00001 -0.00000 -0.02834 -0.02852 3.11191 D28 -0.00630 0.00001 0.00000 0.02578 0.02523 0.01894 D29 3.13851 0.00001 -0.00000 -0.00155 -0.00217 3.13635 D30 -0.91996 0.00000 0.00000 -0.04440 -0.04425 -0.96421 D31 1.26826 -0.00001 -0.00000 -0.06674 -0.06666 1.20161 D32 -2.97379 -0.00001 0.00000 -0.04252 -0.04289 -3.01668 D33 -2.98759 0.00002 -0.00000 -0.04463 -0.04433 -3.03192 D34 -0.79937 -0.00000 -0.00000 -0.06698 -0.06673 -0.86609 D35 1.24177 0.00000 -0.00000 -0.04276 -0.04296 1.19880 D36 1.16723 0.00001 0.00000 0.00813 0.00825 1.17548 D37 -2.92773 -0.00001 -0.00000 -0.01422 -0.01415 -2.94189 D38 -0.88660 -0.00001 0.00000 0.01000 0.00961 -0.87699 D39 1.14065 0.00001 -0.00000 0.01746 0.01816 1.15880 D40 -0.94648 0.00001 -0.00000 0.02710 0.02606 -0.92042 D41 -3.04172 0.00002 -0.00000 0.02145 0.02122 -3.02050 D42 -3.09416 -0.00000 0.00000 0.03180 0.03293 -3.06123 D43 1.10190 -0.00001 0.00000 0.04144 0.04082 1.14272 D44 -0.99334 0.00001 0.00000 0.03579 0.03599 -0.95735 D45 -0.98059 -0.00001 -0.00000 -0.05922 -0.05837 -1.03896 D46 -3.06772 -0.00002 -0.00000 -0.04957 -0.05047 -3.11819 D47 1.12023 -0.00000 -0.00000 -0.05522 -0.05531 1.06492 D48 -3.10380 -0.00001 -0.00000 -0.00000 -0.00081 -3.10462 D49 0.04736 -0.00001 0.00000 0.00903 0.00819 0.05555 D50 1.12562 -0.00001 -0.00000 -0.01152 -0.01026 1.11537 D51 -2.00640 -0.00000 0.00000 -0.00248 -0.00125 -2.00765 D52 -0.99588 0.00001 0.00000 0.02683 0.02642 -0.96946 D53 2.15528 0.00001 0.00000 0.03586 0.03543 2.19071 D54 1.12868 0.00000 0.00000 0.02729 0.02748 1.15616 D55 -0.98056 -0.00001 -0.00000 -0.00083 -0.00051 -0.98107 D56 -3.06261 0.00000 -0.00000 0.02038 0.02054 -3.04207 D57 -1.09235 0.00002 0.00000 0.05293 0.05304 -1.03931 D58 3.08158 0.00001 0.00000 0.02481 0.02506 3.10664 D59 0.99954 0.00002 0.00000 0.04602 0.04610 1.04564 D60 -3.12097 -0.00001 -0.00000 -0.01775 -0.01816 -3.13913 D61 1.05297 -0.00001 -0.00000 -0.04588 -0.04615 1.00682 D62 -1.02907 -0.00001 -0.00000 -0.02467 -0.02510 -1.05417 D63 1.92392 -0.00002 0.00000 0.01598 0.01606 1.93998 D64 -1.25938 -0.00001 0.00000 0.00297 0.00304 -1.25634 D65 -2.15667 -0.00002 0.00000 -0.02727 -0.02747 -2.18415 D66 0.94321 -0.00001 0.00000 -0.04029 -0.04049 0.90272 D67 -0.11232 0.00001 0.00000 0.03750 0.03763 -0.07469 D68 2.98756 0.00001 0.00000 0.02449 0.02461 3.01217 D69 0.00644 0.00000 0.00000 0.00095 0.00084 0.00729 D70 -3.13583 0.00001 0.00000 0.00907 0.00868 -3.12715 D71 3.13891 -0.00000 -0.00000 -0.00747 -0.00735 3.13156 D72 -0.00336 0.00000 -0.00000 0.00065 0.00048 -0.00288 D73 3.13572 -0.00000 -0.00000 0.00101 0.00071 3.13644 D74 0.00325 -0.00000 -0.00000 0.00275 0.00253 0.00578 D75 0.00302 0.00000 0.00000 0.00964 0.00953 0.01255 D76 -3.12945 -0.00000 0.00000 0.01138 0.01135 -3.11810 D77 -3.14060 0.00000 0.00000 -0.00031 -0.00039 -3.14099 D78 0.00142 0.00000 0.00000 0.00233 0.00243 0.00385 D79 0.00166 -0.00000 -0.00000 -0.00818 -0.00828 -0.00663 D80 -3.13952 -0.00000 -0.00000 -0.00554 -0.00546 3.13821 D81 -0.00107 -0.00000 -0.00000 -0.01182 -0.01196 -0.01303 D82 -3.14035 0.00000 -0.00000 0.00379 0.00398 -3.13637 D83 3.13131 -0.00000 -0.00000 -0.01389 -0.01418 3.11713 D84 -0.00797 0.00000 -0.00000 0.00172 0.00177 -0.00621 D85 0.00007 0.00001 0.00000 0.00408 0.00398 0.00405 D86 3.14015 -0.00000 0.00000 -0.01057 -0.01057 3.12958 D87 -3.14011 0.00000 0.00000 -0.00223 -0.00238 3.14070 D88 -0.00003 -0.00001 -0.00000 -0.01688 -0.01693 -0.01696 D89 -3.10420 -0.00003 -0.00000 -0.11676 -0.11683 3.06215 D90 0.03817 -0.00003 -0.00000 -0.12950 -0.12950 -0.09132 D91 0.03591 -0.00002 -0.00000 -0.11017 -0.11017 -0.07426 D92 -3.10490 -0.00003 -0.00000 -0.12291 -0.12284 3.05545 D93 -3.14131 -0.00000 -0.00000 -0.01298 -0.01271 3.12917 D94 0.00055 0.00000 0.00000 0.00587 0.00590 0.00645 D95 -0.00014 -0.00000 -0.00000 -0.01562 -0.01540 -0.01555 D96 -3.14146 0.00000 0.00000 0.00322 0.00320 -3.13826 D97 3.14104 0.00001 0.00000 0.02269 0.02290 -3.11924 D98 -0.00082 0.00000 0.00000 0.00367 0.00361 0.00278 D99 -0.00283 0.00000 0.00000 0.00730 0.00756 0.00472 D100 3.13849 -0.00000 -0.00000 -0.01172 -0.01174 3.12675 D101 -3.13994 -0.00000 -0.00000 -0.01464 -0.01480 3.12844 D102 0.00464 -0.00001 -0.00000 -0.02566 -0.02569 -0.02105 D103 0.00087 -0.00000 0.00000 -0.00210 -0.00208 -0.00121 D104 -3.13773 -0.00001 0.00000 -0.01312 -0.01298 3.13248 D105 3.14036 0.00001 0.00000 0.01263 0.01255 -3.13028 D106 -0.00103 0.00000 0.00000 0.01103 0.01098 0.00994 D107 -0.00047 0.00000 -0.00000 0.00028 0.00030 -0.00017 D108 3.14132 -0.00000 -0.00000 -0.00132 -0.00127 3.14005 D109 -0.00061 0.00000 -0.00000 0.00280 0.00277 0.00216 D110 -3.14095 -0.00000 0.00000 -0.00025 -0.00029 -3.14124 D111 3.13805 0.00001 -0.00000 0.01355 0.01362 -3.13152 D112 -0.00229 0.00001 0.00000 0.01050 0.01056 0.00827 D113 -0.00019 -0.00000 0.00000 0.00081 0.00079 0.00060 D114 -3.14104 -0.00000 0.00000 -0.00028 -0.00028 -3.14133 D115 3.14120 0.00000 0.00000 0.00242 0.00241 -3.13957 D116 0.00035 0.00000 -0.00000 0.00133 0.00134 0.00169 D117 -0.00007 -0.00000 0.00000 -0.00166 -0.00162 -0.00169 D118 3.14113 -0.00000 0.00000 -0.00180 -0.00176 3.13936 D119 3.14027 0.00000 -0.00000 0.00140 0.00141 -3.14150 D120 -0.00172 0.00000 0.00000 0.00127 0.00127 -0.00045 D121 0.00046 0.00000 -0.00000 -0.00013 -0.00012 0.00034 D122 -3.14073 0.00000 -0.00000 0.00002 0.00004 -3.14069 D123 3.14132 0.00000 0.00000 0.00095 0.00095 -3.14092 D124 0.00013 0.00000 -0.00000 0.00111 0.00111 0.00124 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.438943 0.001800 NO RMS Displacement 0.132416 0.001200 NO Predicted change in Energy=-6.480374D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.729792 -1.793265 2.558996 2 9 0 -3.422863 -1.168379 1.692261 3 9 0 -6.852094 -1.342983 -1.414401 4 8 0 -0.769007 0.485679 -1.148835 5 7 0 -2.205933 2.062636 0.808781 6 7 0 1.501456 -1.023121 0.283636 7 7 0 -1.788576 2.769672 -0.301093 8 7 0 -3.518204 3.826639 0.645006 9 7 0 8.605422 0.839428 -1.783041 10 6 0 -1.554926 -0.104826 -0.098348 11 6 0 -0.913541 -1.502744 0.260256 12 6 0 -1.525869 0.854420 1.135724 13 6 0 -2.997529 -0.417267 -0.485937 14 6 0 -0.812182 -2.364643 -1.001221 15 6 0 0.444620 -1.389132 0.937869 16 6 0 -3.881141 -0.945390 0.431467 17 6 0 -3.488584 -0.219100 -1.740910 18 6 0 2.634963 -1.014947 1.082819 19 6 0 -5.230873 -1.273076 0.126608 20 6 0 -4.817750 -0.519488 -2.076203 21 6 0 -3.214688 2.659943 1.390604 22 6 0 2.408305 -1.404803 2.367794 23 6 0 -5.671621 -1.044634 -1.137085 24 6 0 3.934367 -0.596080 0.498080 25 6 0 -2.569288 3.836868 -0.395400 26 6 0 5.084739 -0.476038 1.258567 27 6 0 3.994705 -0.331424 -0.855606 28 6 0 6.298028 -0.095625 0.683544 29 6 0 5.218187 0.056383 -1.448763 30 6 0 6.361531 0.173207 -0.682383 31 6 0 7.626829 0.564001 -1.234471 32 1 0 -1.622069 -1.948325 0.958404 33 1 0 -0.472185 1.049590 1.336311 34 1 0 -1.991614 0.450921 2.031987 35 1 0 -0.108788 -1.935620 -1.705064 36 1 0 -1.800073 -2.475800 -1.470600 37 1 0 -0.461547 -3.355047 -0.696658 38 1 0 -0.934445 1.453069 -1.196774 39 1 0 -2.799935 0.173448 -2.475670 40 1 0 -5.912472 -1.689171 0.853493 41 1 0 -5.194906 -0.364261 -3.070024 42 1 0 -3.696552 2.294564 2.295066 43 1 0 3.099084 -1.498342 3.182427 44 1 0 -2.469231 4.571001 -1.188650 45 1 0 5.039033 -0.674694 2.322560 46 1 0 3.086390 -0.431392 -1.436378 47 1 0 7.188618 -0.004769 1.281737 48 1 0 5.264017 0.263732 -2.509700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.287920 0.000000 3 F 8.571794 4.630493 0.000000 4 O 4.603041 4.225007 6.357553 0.000000 5 N 5.152640 3.563834 6.174754 2.895480 0.000000 6 N 2.523064 5.123889 8.530383 3.079521 4.852051 7 N 5.944971 4.706655 6.617598 2.640986 1.380546 8 N 7.300147 5.104512 6.486985 4.683798 2.204674 9 N 9.370693 12.680246 15.615173 9.402514 11.184774 10 C 3.890018 2.797609 5.596876 1.438710 2.438152 11 C 2.840625 2.908459 6.172230 2.441363 3.831852 12 C 3.758184 2.828434 6.300825 2.434752 1.424487 13 C 5.005788 2.342995 4.071445 2.494205 2.907377 14 C 3.921645 3.937200 6.139629 2.854469 4.981912 15 C 1.694904 3.946551 7.666638 3.056491 4.353940 16 C 5.148395 1.359906 3.520210 3.772358 3.463654 17 C 6.225904 3.562599 3.561309 2.871126 3.654098 18 C 2.532697 6.090338 9.815700 4.338106 5.742899 19 C 6.458842 2.393978 2.237846 4.962683 4.554403 20 C 7.340490 4.070392 2.292310 4.273487 4.670340 21 C 6.062600 3.845827 6.092798 4.142164 1.308771 22 C 1.733455 5.874927 10.003191 5.102540 5.978699 23 C 7.429640 3.616272 1.248773 5.135915 5.045048 24 C 3.993736 7.475455 10.980128 5.099437 6.698402 25 C 7.163154 5.489938 6.797915 3.878034 2.174852 26 C 4.731994 8.546738 12.263130 6.402095 7.733115 27 C 4.945315 7.887487 10.908188 4.842168 6.851979 28 C 6.115926 9.831787 13.374715 7.323831 8.774459 29 C 6.295158 9.275442 12.151177 6.010053 8.014930 30 C 6.788964 10.157419 13.320457 7.152607 8.899154 31 C 8.216824 11.561254 14.605074 8.396638 10.154013 32 H 2.849068 2.095166 5.774929 3.330547 4.055994 33 H 3.319869 3.708448 7.348065 2.565550 2.076158 34 H 3.566533 2.187698 6.222536 3.407873 2.034647 35 H 4.348067 4.807658 6.775536 2.570597 5.167541 36 H 4.806633 3.787676 5.177775 3.152299 5.094870 37 H 3.802333 4.388376 6.738149 3.879455 5.887318 38 H 5.235855 4.627174 6.548576 0.982605 2.451633 39 H 6.455601 4.422690 4.454868 2.445945 3.835295 40 H 6.858516 2.678228 2.479129 5.932497 5.274133 41 H 8.296383 5.144521 2.538751 4.899178 5.465246 42 H 6.030964 3.525657 6.078597 4.868576 2.117730 43 H 2.467628 6.698154 10.962706 6.136635 6.816008 44 H 8.048756 6.492268 7.364486 4.425178 3.217289 45 H 4.458324 8.499687 12.482403 6.865156 7.891390 46 H 4.834384 7.259609 9.980229 3.973385 6.266546 47 H 6.822502 10.682979 14.359721 8.334987 9.630962 48 H 7.105076 9.755476 12.271160 6.188586 8.369500 6 7 8 9 10 6 N 0.000000 7 N 5.054848 0.000000 8 N 6.989116 2.236939 0.000000 9 N 7.629323 10.675074 12.720108 0.000000 10 C 3.214132 2.891096 4.456844 10.342266 0.000000 11 C 2.462274 4.397083 5.944294 10.013565 1.579287 12 C 3.662773 2.408660 3.611687 10.543361 1.563308 13 C 4.604364 3.413549 4.422768 11.742667 1.526089 14 C 2.967063 5.273018 6.954466 9.978406 2.544331 15 C 1.295719 4.880353 6.556982 8.886423 2.592561 16 C 5.385187 4.326332 4.790572 12.806399 2.529531 17 C 5.444789 3.727715 4.696965 12.140314 2.539705 18 C 1.386939 5.983832 7.841817 6.877371 4.447319 19 C 6.738797 5.326926 5.404541 14.126304 3.863676 20 C 6.764232 4.810975 5.289860 13.494967 3.837951 21 C 6.085421 2.215327 1.417469 12.373410 3.551864 22 C 2.304729 6.493305 8.090704 7.789111 4.845513 23 C 7.312451 5.506891 5.616258 14.415301 4.348493 24 C 2.479397 6.687230 8.667344 5.392861 5.543410 25 C 6.375856 1.325637 1.408187 11.652653 4.080947 26 C 3.753627 7.759487 9.638471 4.834980 6.787059 27 C 2.827121 6.585638 8.716945 4.846621 5.605640 28 C 4.901763 8.635543 10.570906 3.504630 7.891789 29 C 4.240356 7.600909 9.742855 3.492601 6.908304 30 C 5.097521 8.562199 10.616906 2.586570 7.942839 31 C 6.507211 9.715247 11.763885 1.155177 9.275922 32 H 3.326818 4.886056 6.086358 10.949367 2.125963 33 H 3.049511 2.715264 4.179490 9.600910 2.136177 34 H 4.175053 3.295616 3.955965 11.269540 2.244522 35 H 2.716701 5.189662 7.095814 9.145732 2.832783 36 H 4.010949 5.374277 6.866477 10.925323 2.750398 37 H 3.201911 6.279304 7.919585 10.049068 3.481004 38 H 3.775810 1.806994 3.962550 9.577542 2.004638 39 H 5.248571 3.534404 4.858018 11.445760 2.697988 40 H 7.465566 6.182302 6.016655 14.970449 4.733324 41 H 7.518137 5.393662 5.846060 13.912377 4.706125 42 H 6.486306 3.256707 2.258707 13.041738 4.008998 43 H 3.343837 7.364786 8.864673 7.774368 5.862182 44 H 7.016279 2.120339 2.239802 11.701533 4.887542 45 H 4.097934 8.084767 9.813383 5.645144 7.047399 46 H 2.412594 5.941463 8.129186 5.674052 4.841362 47 H 5.863196 9.528530 11.389519 3.480354 8.852356 48 H 4.859587 7.803637 9.988688 3.467628 7.242129 11 12 13 14 15 11 C 0.000000 12 C 2.587975 0.000000 13 C 2.465375 2.532343 0.000000 14 C 1.531166 3.929154 2.972126 0.000000 15 C 1.522060 2.992575 3.849693 2.508235 0.000000 16 C 3.024336 3.046736 1.378881 3.672245 4.377848 17 C 3.504748 3.644135 1.362116 3.509077 4.900502 18 C 3.675110 4.561782 5.877345 4.248260 2.226798 19 C 4.325502 4.389944 2.468895 4.689173 5.734355 20 C 4.654963 4.800060 2.419214 4.539246 6.126454 21 C 4.888857 2.485354 3.610788 6.061297 5.476360 22 C 3.935221 4.701044 6.192096 4.758476 2.429196 23 C 4.980136 5.095030 2.822826 5.037363 6.467806 24 C 4.937693 5.685483 7.003674 5.282561 3.605646 25 C 5.628752 3.511133 4.276594 6.474039 6.178376 26 C 6.166856 6.744283 8.268604 6.591446 4.739968 27 C 5.167980 5.987350 7.002526 5.221241 4.115630 28 C 7.359747 7.894328 9.374355 7.651273 6.000019 29 C 6.553602 7.266273 8.285491 6.513602 5.529237 30 C 7.524895 8.122847 9.379726 7.616069 6.330557 31 C 8.913111 9.459072 10.695802 8.935786 7.753574 32 H 1.089937 2.809996 2.514388 2.160871 2.141103 33 H 2.804835 1.090218 3.442328 4.151704 2.635651 34 H 2.849224 1.087666 2.847026 4.303349 3.243166 35 H 2.167370 4.226407 3.483747 1.083614 2.754996 36 H 2.174544 4.237745 2.577018 1.099364 3.467018 37 H 2.133310 4.712751 3.886664 1.093894 2.712496 38 H 3.295483 2.479659 2.873981 3.824672 3.812693 39 H 3.722015 3.889618 2.084952 3.545006 4.961959 40 H 5.037459 5.078562 3.450899 5.468929 6.364728 41 H 5.542292 5.712734 3.392459 5.243066 6.994127 42 H 5.128855 2.851307 3.946725 6.394788 5.706217 43 H 4.963895 5.578053 7.196827 5.792356 3.477952 44 H 6.435051 4.483929 5.065148 7.133309 6.966764 45 H 6.353888 6.844319 8.517057 6.938311 4.851435 46 H 4.475021 5.435252 6.157728 4.373293 3.678759 47 H 8.302549 8.757957 10.346614 8.648336 6.893201 48 H 6.996808 7.729203 8.533026 6.789998 6.151770 16 17 18 19 20 16 C 0.000000 17 C 2.323967 0.000000 18 C 6.548946 6.790040 0.000000 19 C 1.422004 2.762980 7.927947 0.000000 20 C 2.710542 1.403330 8.109736 2.364517 0.000000 21 C 3.789792 4.262662 6.915053 4.596882 4.969641 22 C 6.596783 7.284273 1.361809 7.962243 8.529288 23 C 2.382441 2.410760 8.598150 1.357705 1.373615 24 C 7.823594 7.762435 1.485200 9.197714 9.123176 25 C 5.027391 4.371085 7.267012 5.785158 5.182520 26 C 9.016174 9.086515 2.514501 10.408096 10.449013 27 C 8.003903 7.536312 2.464467 9.325382 8.898572 28 C 10.217687 10.083204 3.797713 11.602246 11.461081 29 C 9.345404 8.716025 3.772227 10.650451 10.072007 30 C 10.363602 9.914592 4.291265 11.710253 11.287111 31 C 11.725484 11.154466 5.725525 13.059398 12.519984 32 H 2.527241 3.709500 4.359930 3.764480 4.632794 33 H 4.052118 4.491940 3.739110 5.431691 5.743795 34 H 2.842826 4.113952 4.945190 4.134662 5.079957 35 H 4.447018 3.790877 4.018469 5.479940 4.931278 36 H 3.207937 2.831401 5.321991 3.970895 3.646955 37 H 4.332751 4.481917 4.269775 5.268666 5.377736 38 H 4.133617 3.100945 4.901869 5.257614 4.443471 39 H 3.297310 1.080835 6.604032 3.843662 2.170555 40 H 2.204001 3.842820 8.577051 1.079849 3.339115 41 H 3.784723 2.167752 8.886863 3.323506 1.074255 42 H 3.742242 4.759292 7.246412 4.447967 5.318267 43 H 7.523102 8.323045 2.203959 8.875638 9.554454 44 H 5.920206 4.928401 7.900328 6.596196 5.675946 45 H 9.122445 9.457251 2.726221 10.519088 10.794876 46 H 7.231841 6.585445 2.625010 8.504600 7.930483 47 H 11.142140 11.098872 4.668598 12.537411 12.477723 48 H 9.682270 8.799556 4.631753 10.929529 10.121431 21 22 23 24 25 21 C 0.000000 22 C 7.006790 0.000000 23 C 5.113670 8.814710 0.000000 24 C 7.906154 2.545334 9.754485 0.000000 25 C 2.234167 7.738656 5.831263 7.921292 0.000000 26 C 8.873122 3.042415 11.034570 1.384235 8.939849 27 C 8.122136 3.749549 9.696689 1.380634 7.789253 28 C 9.928990 4.436281 12.144456 2.423168 9.760016 29 C 9.271133 4.959496 10.949763 2.421590 8.720459 30 C 10.108664 5.236572 12.103166 2.806496 9.657344 31 C 11.349999 6.639690 13.395744 4.240494 10.741345 32 H 4.894830 4.304151 4.648290 5.737111 6.016516 33 H 3.180802 3.922401 6.126793 4.777925 3.894301 34 H 2.605198 4.787042 5.081550 6.210180 4.206013 35 H 6.352084 4.817229 5.662294 4.795342 6.410219 36 H 6.046774 5.795753 4.141057 6.347665 6.449615 37 H 6.936609 4.629295 5.716368 5.325726 7.500465 38 H 3.653844 5.661056 5.355644 5.547691 2.999569 39 H 4.615490 7.285313 3.394424 7.401769 4.219167 40 H 5.146000 8.462228 2.106143 9.913698 6.578276 41 H 5.741452 9.405393 2.103906 9.804526 5.630006 42 H 1.088001 7.138619 5.179846 8.355592 3.299701 43 H 7.769535 1.072172 9.787201 2.952540 8.567132 44 H 3.295512 8.494050 6.464775 8.399396 1.085453 45 H 8.950545 2.730537 11.261621 2.134290 9.253542 46 H 7.566490 3.984853 8.784555 2.118565 7.161591 47 H 10.739707 5.098137 13.126986 3.399105 10.620155 48 H 9.635488 5.893135 11.098832 3.399115 8.865565 26 27 28 29 30 26 C 0.000000 27 C 2.383026 0.000000 28 C 1.395505 2.780266 0.000000 29 C 2.762411 1.413908 2.394973 0.000000 30 C 2.412261 2.426215 1.393579 1.381384 0.000000 31 C 3.709331 3.760006 2.424788 2.470861 1.434747 32 H 6.873064 6.119898 8.138549 7.523457 8.422051 33 H 5.763072 5.163798 6.897348 6.412755 7.179335 34 H 7.178594 6.692255 8.416363 8.015766 8.787489 35 H 6.155177 4.487057 7.080842 5.693015 6.881718 36 H 7.671248 6.209350 8.711189 7.461126 8.616862 37 H 6.547739 5.387555 7.630246 6.668050 7.681352 38 H 6.780909 5.253316 7.631691 6.314199 7.425221 39 H 8.748396 7.003330 9.634623 8.084461 9.335327 40 H 11.071334 10.144785 12.315217 11.499517 12.509137 41 H 11.154385 9.452708 12.093344 10.546939 11.812744 42 H 9.266156 8.716535 10.402001 9.924630 10.701887 43 H 2.947740 4.297621 4.294796 5.325006 5.326762 44 H 9.408716 8.119554 10.106797 8.918847 9.878221 45 H 1.083344 3.362914 2.146337 3.845705 3.390814 46 H 3.355312 1.082740 3.862826 2.186923 3.414761 47 H 2.156139 3.856944 1.076680 3.367784 2.138579 48 H 3.844377 2.168268 3.375666 1.081980 2.133499 31 32 33 34 35 31 C 0.000000 32 H 9.831713 0.000000 33 H 8.511095 3.233039 0.000000 34 H 10.158591 2.654341 1.775115 0.000000 35 H 8.143054 3.063371 4.277090 4.817277 0.000000 36 H 9.907705 2.491982 4.697916 4.568424 1.790870 37 H 9.003888 2.462703 4.851176 4.926662 1.776540 38 H 8.607396 4.084984 2.606338 3.542146 3.524668 39 H 10.507640 4.205014 4.551620 4.587956 3.504893 40 H 13.883409 4.299503 6.109880 4.619737 6.347417 41 H 12.985677 5.612722 6.612023 6.079154 5.495533 42 H 11.986302 4.908386 3.586880 2.524885 6.838680 43 H 6.653023 5.238134 4.759629 5.571207 5.862527 44 H 10.862254 6.915861 4.771158 5.251254 6.940785 45 H 4.569849 6.917610 5.858273 7.126109 6.656706 46 H 4.652650 5.495967 4.748113 6.212420 3.541759 47 H 2.616645 9.028298 7.733211 9.222103 8.117961 48 H 2.701712 8.021167 6.950784 8.561900 5.861025 36 37 38 39 40 36 H 0.000000 37 H 1.778683 0.000000 38 H 4.032407 4.857132 0.000000 39 H 3.004730 4.591646 2.598665 0.000000 40 H 4.788739 5.906835 6.233620 4.923470 0.000000 41 H 4.306001 6.081312 4.996327 2.525525 4.202889 42 H 6.366573 7.164759 4.531037 5.297450 4.781064 43 H 6.826992 5.583256 6.645117 8.343103 9.309591 44 H 7.084114 8.191159 3.475217 4.593937 7.430747 45 H 8.025298 6.823221 7.252277 9.229938 11.096070 46 H 5.297009 4.656480 4.446990 6.007893 9.370434 47 H 9.719976 8.582741 8.616986 10.673381 13.215868 48 H 7.647623 7.011759 6.446645 8.064529 11.833799 41 42 43 44 45 41 H 0.000000 42 H 6.172407 0.000000 43 H 10.448423 7.832893 0.000000 44 H 5.943541 4.338750 9.324665 0.000000 45 H 11.571941 9.226467 2.276218 9.809176 0.000000 46 H 8.441159 8.207486 4.740454 7.479989 4.242832 47 H 13.130831 11.171423 4.750544 10.968798 2.480490 48 H 10.492731 10.368310 6.339728 8.949909 4.927676 46 47 48 46 H 0.000000 47 H 4.939477 0.000000 48 H 2.525327 4.260420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2683753 0.0632762 0.0601843 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 3100.3576706078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.55D-06 NBF= 809 NBsUse= 802 1.00D-06 EigRej= 9.48D-07 NBFU= 802 Initial guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.014084 -0.025095 -0.001267 Rot= 0.999999 0.000578 -0.000752 -0.000676 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3052 375. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3376 503. Error on total polarization charges = 0.02201 SCF Done: E(RB3LYP) = -1795.78184265 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0032 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004787728 -0.005726198 0.028714328 2 9 -0.011372823 -0.004122426 0.006926976 3 9 -0.098223470 -0.022041063 -0.028762330 4 8 -0.009957376 -0.012899595 0.002487710 5 7 0.017208388 0.021599408 -0.027443031 6 7 0.015878003 0.004212253 -0.002752335 7 7 0.010374117 0.001532045 -0.004137882 8 7 0.016569086 -0.025214117 0.010850609 9 7 0.004702425 0.002396653 0.002560614 10 6 0.012461275 -0.001853622 0.005178037 11 6 0.003254860 0.010864228 0.002620902 12 6 0.012926279 -0.018018778 -0.003834185 13 6 0.008939005 0.004684548 0.015082473 14 6 -0.004275927 -0.008951749 0.005417250 15 6 -0.013331552 0.003155941 -0.030356831 16 6 -0.032602027 -0.009344509 0.000169695 17 6 -0.017304296 0.004055570 -0.028189593 18 6 0.000110269 0.003875487 -0.007576159 19 6 0.036454425 0.001324301 0.037322837 20 6 0.015787507 0.007864197 -0.014389578 21 6 -0.023093798 0.066267167 -0.036026126 22 6 -0.005698914 -0.002878626 0.003611046 23 6 0.083778287 0.021287211 0.013290515 24 6 -0.019223712 -0.006794891 0.005084537 25 6 -0.027359383 -0.036173319 0.056681891 26 6 0.018935867 0.002577535 0.010878961 27 6 0.018377988 0.008340350 -0.022305684 28 6 -0.011378944 -0.004566157 0.012177086 29 6 -0.026552175 -0.004027728 -0.009220409 30 6 0.014745549 0.003116738 0.009279703 31 6 -0.010503572 -0.004088069 -0.010368312 32 1 0.006200058 -0.003958933 -0.000314418 33 1 -0.000648510 0.004537206 0.002564871 34 1 0.001430812 -0.002600953 -0.002717067 35 1 0.001113259 0.000646392 -0.002543401 36 1 0.006272909 -0.000062472 0.001057804 37 1 0.000085987 -0.000711438 -0.004049208 38 1 -0.004572815 -0.005028851 0.006013997 39 1 -0.002753331 0.001086796 -0.004267041 40 1 0.002786796 -0.000796011 0.005241014 41 1 0.000380672 0.002232142 -0.007303622 42 1 0.000075223 0.005481385 -0.006720946 43 1 0.001538788 -0.000924433 0.004143665 44 1 -0.003255411 -0.001885474 0.005657559 45 1 0.002845358 0.000406369 0.000090411 46 1 0.003300251 0.001330818 -0.002949532 47 1 0.002182825 -0.000112216 0.004117729 48 1 -0.001395958 -0.000093111 -0.000994529 ------------------------------------------------------------------- Cartesian Forces: Max 0.098223470 RMS 0.017969792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104504605 RMS 0.011878123 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 102 103 105 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.00255 0.00000 0.00002 0.00203 0.00343 Eigenvalues --- 0.00525 0.00736 0.00895 0.01038 0.01319 Eigenvalues --- 0.01423 0.01498 0.01721 0.01783 0.01950 Eigenvalues --- 0.02036 0.02050 0.02075 0.02111 0.02121 Eigenvalues --- 0.02148 0.02151 0.02162 0.02173 0.02190 Eigenvalues --- 0.02222 0.02227 0.02257 0.02273 0.02285 Eigenvalues --- 0.02358 0.02384 0.02453 0.02476 0.02608 Eigenvalues --- 0.02977 0.03945 0.04788 0.04879 0.05239 Eigenvalues --- 0.05373 0.05458 0.05828 0.05966 0.06342 Eigenvalues --- 0.07210 0.07269 0.07991 0.08889 0.11202 Eigenvalues --- 0.11910 0.13857 0.14297 0.15085 0.15558 Eigenvalues --- 0.15872 0.15988 0.15993 0.15998 0.16011 Eigenvalues --- 0.16026 0.16054 0.16122 0.16144 0.16463 Eigenvalues --- 0.17231 0.17472 0.18344 0.19017 0.20681 Eigenvalues --- 0.21254 0.21797 0.22321 0.22672 0.23145 Eigenvalues --- 0.23452 0.23712 0.24101 0.24192 0.24722 Eigenvalues --- 0.24965 0.25030 0.25149 0.25364 0.26219 Eigenvalues --- 0.26585 0.27365 0.28285 0.29044 0.29770 Eigenvalues --- 0.30413 0.31650 0.32407 0.33161 0.34098 Eigenvalues --- 0.34292 0.34605 0.34712 0.34871 0.34963 Eigenvalues --- 0.35243 0.35585 0.35655 0.35714 0.35735 Eigenvalues --- 0.35766 0.35818 0.36028 0.36077 0.36252 Eigenvalues --- 0.36478 0.37114 0.38138 0.39443 0.40694 Eigenvalues --- 0.41649 0.42084 0.42613 0.42790 0.44657 Eigenvalues --- 0.45242 0.46301 0.46540 0.46902 0.47566 Eigenvalues --- 0.47754 0.48345 0.49356 0.49989 0.50947 Eigenvalues --- 0.51177 0.52737 0.53985 0.57320 0.58396 Eigenvalues --- 0.62224 1.28258 1.78105 RFO step: Lambda=-2.54910881D-03 EMin=-2.54850382D-03 I= 1 Eig= -2.55D-03 Dot1= -2.36D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.36D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.66D-05. Quartic linear search produced a step of -0.99873. Iteration 1 RMS(Cart)= 0.14402757 RMS(Int)= 0.00681563 Iteration 2 RMS(Cart)= 0.01406457 RMS(Int)= 0.00056585 Iteration 3 RMS(Cart)= 0.00025387 RMS(Int)= 0.00052228 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00052228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20290 0.02666 0.12767 -0.04401 0.08369 3.28659 R2 3.27576 -0.00360 -0.02266 -0.01791 -0.04059 3.23517 R3 2.56985 0.00327 0.00935 0.00177 0.01113 2.58098 R4 2.35984 0.10450 0.20410 -0.01344 0.19066 2.55050 R5 2.71877 -0.02150 -0.03717 0.01917 -0.01800 2.70077 R6 1.85685 -0.00448 -0.01517 -0.00925 -0.02442 1.83243 R7 2.60885 -0.02446 -0.03669 -0.01041 -0.04723 2.56162 R8 2.69189 0.03161 0.06675 -0.00815 0.05860 2.75049 R9 2.47322 0.02863 0.06906 0.01047 0.07943 2.55265 R10 2.44855 0.01136 0.00312 0.00928 0.01244 2.46099 R11 2.62093 -0.00274 -0.00702 0.02030 0.01328 2.63422 R12 2.50509 -0.00308 -0.00325 -0.00469 -0.00795 2.49714 R13 2.67863 -0.06689 -0.17236 0.02229 -0.14998 2.52864 R14 2.66109 -0.03767 -0.09458 0.03358 -0.06086 2.60023 R15 2.18297 0.00334 0.00339 0.00304 0.00643 2.18940 R16 2.98442 0.00577 -0.01309 -0.03245 -0.04554 2.93888 R17 2.95422 0.00554 -0.01789 -0.01253 -0.03042 2.92381 R18 2.88389 0.01332 0.03369 0.00602 0.03971 2.92360 R19 2.89348 0.00541 0.01507 0.01295 0.02802 2.92151 R20 2.87628 -0.00320 -0.01831 0.00967 -0.00864 2.86764 R21 2.05968 -0.00261 0.00238 -0.00872 -0.00634 2.05334 R22 2.06021 0.00066 0.00000 0.00003 0.00003 2.06025 R23 2.05539 -0.00189 -0.00014 -0.00333 -0.00347 2.05192 R24 2.60571 0.02369 0.03167 -0.00330 0.02831 2.63402 R25 2.57403 0.03648 0.06997 0.00748 0.07745 2.65147 R26 2.04773 0.00263 0.01053 0.00712 0.01765 2.06539 R27 2.07750 -0.00608 -0.01507 -0.00738 -0.02245 2.05505 R28 2.06716 -0.00045 -0.00372 -0.00366 -0.00737 2.05979 R29 2.68720 -0.02944 -0.06967 0.00727 -0.06245 2.62475 R30 2.65191 -0.01271 -0.01945 -0.00836 -0.02776 2.62415 R31 2.04248 0.00154 0.00072 -0.00067 0.00006 2.04254 R32 2.57345 0.01072 0.02081 0.00119 0.02195 2.59540 R33 2.80662 -0.00325 -0.02112 0.01619 -0.00492 2.80170 R34 2.56569 0.03641 0.05088 -0.00204 0.04885 2.61454 R35 2.04062 0.00208 0.00356 -0.00031 0.00325 2.04387 R36 2.59576 0.01688 0.01911 0.01164 0.03080 2.62655 R37 2.03005 0.00695 0.01508 -0.00104 0.01404 2.04409 R38 2.05602 -0.00746 -0.01717 -0.00474 -0.02191 2.03411 R39 2.02611 0.00422 0.01119 -0.00784 0.00336 2.02947 R40 2.61582 0.01817 0.04049 0.02610 0.06664 2.68246 R41 2.60902 0.02121 0.04555 0.00944 0.05501 2.66403 R42 2.05121 -0.00571 -0.01166 -0.00135 -0.01302 2.03819 R43 2.63712 -0.00980 -0.01883 0.00282 -0.01599 2.62113 R44 2.04722 -0.00011 -0.00144 -0.00993 -0.01137 2.03586 R45 2.67190 -0.01981 -0.05046 0.00231 -0.04818 2.62372 R46 2.04608 -0.00131 -0.00252 -0.00552 -0.00804 2.03805 R47 2.63348 0.01357 0.02066 0.00908 0.02972 2.66321 R48 2.03463 0.00406 0.01140 -0.00336 0.00804 2.04267 R49 2.61044 0.01554 0.04037 -0.00145 0.03887 2.64931 R50 2.04465 0.00090 0.00166 -0.00029 0.00137 2.04602 R51 2.71128 -0.00255 -0.01280 -0.02103 -0.03383 2.67745 A1 1.57478 -0.00289 -0.01579 0.00539 -0.01033 1.56445 A2 1.92595 -0.01465 -0.03695 0.00444 -0.03251 1.89344 A3 2.06528 0.01725 0.04031 -0.00369 0.03677 2.10205 A4 1.93550 -0.01049 -0.02967 0.02018 -0.00983 1.92567 A5 2.28238 -0.00675 -0.01062 -0.01669 -0.02720 2.25518 A6 1.95769 -0.00295 0.00792 -0.01758 -0.00955 1.94814 A7 1.86654 -0.02916 -0.06855 -0.01443 -0.08333 1.78321 A8 1.82380 -0.01643 -0.02512 -0.02448 -0.04947 1.77434 A9 1.88310 -0.00397 -0.01177 -0.04164 -0.05385 1.82924 A10 1.89061 0.00612 0.01187 -0.03190 -0.02072 1.86989 A11 1.99871 -0.01098 -0.07358 0.01852 -0.05347 1.94524 A12 1.93514 -0.00655 -0.01309 -0.00260 -0.01901 1.91613 A13 1.83419 0.01375 0.07429 0.03730 0.11102 1.94520 A14 1.92163 0.00122 0.01178 0.02064 0.03115 1.95278 A15 1.91566 0.00635 0.03408 0.01522 0.04902 1.96468 A16 1.97949 -0.00271 0.00327 -0.01352 -0.01056 1.96892 A17 1.81657 0.00163 0.03696 0.01958 0.05637 1.87294 A18 1.92808 -0.00201 -0.00534 0.01127 0.00584 1.93392 A19 1.91838 -0.00215 -0.03116 -0.00488 -0.03720 1.88119 A20 1.90225 -0.00103 -0.04025 -0.02805 -0.06809 1.83416 A21 1.90751 0.02726 0.05357 -0.01965 0.03404 1.94155 A22 1.93029 -0.01000 -0.04405 0.00957 -0.03345 1.89684 A23 1.87481 -0.00732 -0.00317 -0.01322 -0.01704 1.85777 A24 1.84736 -0.00065 0.05029 -0.01373 0.03639 1.88375 A25 1.99862 -0.01276 -0.05401 0.04102 -0.01330 1.98532 A26 1.90568 0.00323 -0.00468 -0.00359 -0.00892 1.89676 A27 2.11204 0.02029 0.03938 -0.01347 0.02594 2.13797 A28 2.14718 -0.01939 -0.03795 0.00255 -0.03537 2.11182 A29 2.02383 -0.00088 -0.00133 0.01094 0.00954 2.03336 A30 1.93396 -0.00022 0.00040 0.00764 0.00795 1.94191 A31 1.92750 0.00157 0.00501 -0.00273 0.00238 1.92988 A32 1.87705 0.00575 0.03685 -0.00630 0.03055 1.90759 A33 1.92411 -0.00169 -0.02499 -0.00610 -0.03108 1.89303 A34 1.90841 -0.00255 -0.01343 0.00848 -0.00513 1.90328 A35 1.89164 -0.00278 -0.00369 -0.00100 -0.00451 1.88713 A36 1.99661 -0.00205 -0.01962 0.01530 -0.00453 1.99208 A37 2.16295 -0.01039 -0.06249 -0.01642 -0.07910 2.08385 A38 2.12246 0.01246 0.08261 -0.00168 0.08036 2.20282 A39 2.05295 0.01781 0.03214 0.01077 0.04296 2.09591 A40 2.07241 -0.01687 -0.03991 -0.00497 -0.04482 2.02759 A41 2.15780 -0.00094 0.00779 -0.00591 0.00177 2.15957 A42 2.12992 0.00269 0.00616 0.00152 0.00768 2.13761 A43 2.03698 0.00367 0.02778 -0.01594 0.01178 2.04875 A44 2.11623 -0.00636 -0.03392 0.01455 -0.01941 2.09682 A45 1.98887 0.00443 0.00711 -0.00645 0.00066 1.98953 A46 2.08269 -0.00149 0.00003 -0.00751 -0.00748 2.07521 A47 2.21162 -0.00295 -0.00713 0.01392 0.00679 2.21840 A48 2.05884 0.00264 -0.01604 -0.01104 -0.02713 2.03171 A49 2.14552 -0.00705 -0.03283 0.00652 -0.02628 2.11924 A50 2.07882 0.00441 0.04887 0.00452 0.05342 2.13224 A51 2.10279 -0.00724 -0.03887 -0.01710 -0.05587 2.04692 A52 2.12074 0.00038 -0.00222 0.00248 0.00021 2.12095 A53 2.05951 0.00687 0.04122 0.01464 0.05580 2.11531 A54 1.88267 0.01920 0.04319 -0.00308 0.03975 1.92242 A55 2.16236 -0.00513 -0.01528 0.03489 0.01942 2.18178 A56 2.23808 -0.01408 -0.02785 -0.03236 -0.06029 2.17779 A57 1.90646 0.00347 0.02069 0.00317 0.02379 1.93025 A58 2.11824 -0.00336 -0.01687 0.01486 -0.00207 2.11616 A59 2.25838 -0.00011 -0.00371 -0.01857 -0.02232 2.23606 A60 2.06391 0.00546 0.00172 -0.01335 -0.01161 2.05230 A61 2.12602 -0.00919 -0.04394 -0.00857 -0.05247 2.07355 A62 2.09309 0.00374 0.04238 0.02157 0.06406 2.15715 A63 2.13560 -0.00483 -0.01386 0.02558 0.01170 2.14729 A64 2.06954 0.00514 0.02463 -0.01568 0.00892 2.07846 A65 2.07799 -0.00031 -0.01072 -0.00992 -0.02055 2.05743 A66 1.91606 0.03690 0.08033 0.02199 0.10206 2.01812 A67 2.14383 -0.01466 -0.01665 -0.01156 -0.02841 2.11542 A68 2.22303 -0.02219 -0.06342 -0.01000 -0.07362 2.14941 A69 2.11741 -0.00322 -0.00485 0.00036 -0.00447 2.11294 A70 2.08130 0.00454 0.02088 0.02032 0.04110 2.12240 A71 2.08445 -0.00132 -0.01601 -0.02060 -0.03670 2.04775 A72 2.09638 0.00252 0.01590 0.00778 0.02369 2.12007 A73 2.06186 0.00327 0.01709 0.00219 0.01928 2.08113 A74 2.12494 -0.00579 -0.03299 -0.00997 -0.04296 2.08198 A75 2.08988 -0.00048 0.00301 -0.00097 0.00204 2.09192 A76 2.10974 -0.00205 -0.01315 -0.00321 -0.01636 2.09337 A77 2.08357 0.00253 0.01014 0.00417 0.01431 2.09788 A78 2.10210 -0.00283 -0.00918 -0.00200 -0.01125 2.09086 A79 2.09506 -0.00008 0.00210 -0.00813 -0.00600 2.08905 A80 2.08603 0.00291 0.00708 0.01013 0.01723 2.10326 A81 2.08260 0.00432 0.00585 0.00473 0.01052 2.09312 A82 2.05997 0.00574 0.03682 -0.00765 0.02920 2.08917 A83 2.14062 -0.01006 -0.04267 0.00291 -0.03973 2.10089 A84 3.23468 -0.00956 -0.09272 -0.15859 -0.25131 2.98337 A85 3.19572 -0.00335 -0.05549 -0.12872 -0.18421 3.01151 D1 0.02430 -0.00059 -0.01508 0.00949 -0.00597 0.01833 D2 3.11472 0.00029 -0.00049 -0.05210 -0.04955 3.06516 D3 -0.01512 0.00050 0.01022 -0.01777 -0.00714 -0.02226 D4 3.14101 0.00026 -0.00294 0.01824 0.01573 -3.12645 D5 -2.81149 0.00469 0.03702 -0.06377 -0.02657 -2.83806 D6 -0.71550 -0.00193 0.02131 -0.10863 -0.08732 -0.80282 D7 1.43642 -0.00331 -0.00425 -0.09324 -0.09766 1.33876 D8 3.13785 -0.00001 0.00486 -0.06776 -0.06138 3.07647 D9 0.00289 -0.00104 -0.00600 -0.04073 -0.04473 -0.04185 D10 -0.96721 -0.00616 -0.03854 0.02837 -0.01046 -0.97768 D11 1.05986 0.00340 0.02813 0.00561 0.03405 1.09390 D12 3.13803 -0.00279 -0.00311 -0.00129 -0.00407 3.13396 D13 2.16620 -0.00488 -0.02514 -0.00480 -0.03045 2.13575 D14 -2.08991 0.00468 0.04153 -0.02755 0.01406 -2.07586 D15 -0.01174 -0.00151 0.01029 -0.03445 -0.02406 -0.03580 D16 0.00914 0.00001 -0.00971 0.03126 0.02275 0.03188 D17 -3.12025 0.00036 -0.01704 0.07699 0.06110 -3.05915 D18 -3.12475 -0.00130 -0.02217 0.06258 0.04094 -3.08381 D19 0.02905 -0.00095 -0.02951 0.10832 0.07929 0.10835 D20 -0.02624 0.00053 0.01540 0.00197 0.01739 -0.00885 D21 -3.11798 0.00041 0.00473 0.06247 0.06988 -3.04809 D22 0.01394 -0.00002 -0.00685 -0.01673 -0.02288 -0.00894 D23 -3.12311 -0.00034 -0.01270 -0.00578 -0.01793 -3.14104 D24 -0.01390 0.00154 0.01980 0.03297 0.05366 0.03975 D25 -3.13262 -0.00013 -0.00619 0.01444 0.00805 -3.12457 D26 -0.01678 0.00110 0.02068 -0.00995 0.01000 -0.00678 D27 3.11191 0.00083 0.02848 -0.05765 -0.02752 3.08439 D28 0.01894 -0.00143 -0.02520 -0.01490 -0.04073 -0.02179 D29 3.13635 0.00052 0.00216 0.00470 0.00667 -3.14017 D30 -0.96421 0.00375 0.04420 -0.11947 -0.07396 -1.03817 D31 1.20161 0.00401 0.06657 -0.10288 -0.03534 1.16627 D32 -3.01668 0.00238 0.04284 -0.13146 -0.08837 -3.10505 D33 -3.03192 0.00249 0.04427 -0.05388 -0.00940 -3.04131 D34 -0.86609 0.00275 0.06664 -0.03729 0.02922 -0.83687 D35 1.19880 0.00112 0.04291 -0.06587 -0.02381 1.17499 D36 1.17548 -0.00360 -0.00824 -0.09890 -0.10726 1.06822 D37 -2.94189 -0.00334 0.01413 -0.08231 -0.06864 -3.01052 D38 -0.87699 -0.00497 -0.00960 -0.11089 -0.12167 -0.99866 D39 1.15880 -0.00032 -0.01814 0.06882 0.05011 1.20892 D40 -0.92042 -0.00233 -0.02602 0.07541 0.04992 -0.87051 D41 -3.02050 0.00168 -0.02119 0.06500 0.04389 -2.97660 D42 -3.06123 -0.00521 -0.03288 -0.00286 -0.03600 -3.09723 D43 1.14272 -0.00722 -0.04077 0.00373 -0.03619 1.10653 D44 -0.95735 -0.00321 -0.03594 -0.00668 -0.04222 -0.99956 D45 -1.03896 0.00845 0.05830 0.05363 0.11099 -0.92797 D46 -3.11819 0.00645 0.05041 0.06022 0.11079 -3.00740 D47 1.06492 0.01046 0.05524 0.04981 0.10477 1.16969 D48 -3.10462 -0.00002 0.00081 -0.01540 -0.01409 -3.11871 D49 0.05555 -0.00077 -0.00818 -0.01655 -0.02423 0.03133 D50 1.11537 0.00179 0.01024 0.00090 0.01215 1.12752 D51 -2.00765 0.00105 0.00125 -0.00026 0.00201 -2.00564 D52 -0.96946 0.00104 -0.02639 -0.02805 -0.05595 -1.02542 D53 2.19071 0.00030 -0.03539 -0.02920 -0.06609 2.12462 D54 1.15616 -0.00217 -0.02744 -0.04602 -0.07312 1.08304 D55 -0.98107 -0.00095 0.00051 -0.04161 -0.04075 -1.02182 D56 -3.04207 -0.00187 -0.02051 -0.03516 -0.05518 -3.09725 D57 -1.03931 -0.00183 -0.05298 -0.04763 -0.10078 -1.14009 D58 3.10664 -0.00061 -0.02503 -0.04322 -0.06841 3.03823 D59 1.04564 -0.00153 -0.04605 -0.03678 -0.08284 0.96280 D60 -3.13913 0.00213 0.01814 -0.01679 0.00102 -3.13811 D61 1.00682 0.00335 0.04609 -0.01239 0.03338 1.04021 D62 -1.05417 0.00243 0.02507 -0.00594 0.01895 -1.03522 D63 1.93998 -0.00233 -0.01604 0.04295 0.02728 1.96726 D64 -1.25634 -0.00187 -0.00304 -0.02249 -0.02522 -1.28156 D65 -2.18415 0.00248 0.02744 0.06167 0.08903 -2.09512 D66 0.90272 0.00294 0.04044 -0.00377 0.03653 0.93925 D67 -0.07469 -0.00210 -0.03758 0.04470 0.00692 -0.06778 D68 3.01217 -0.00163 -0.02458 -0.02074 -0.04558 2.96659 D69 0.00729 0.00065 -0.00084 -0.01192 -0.01304 -0.00575 D70 -3.12715 0.00011 -0.00866 0.00562 -0.00298 -3.13013 D71 3.13156 0.00113 0.00734 -0.01091 -0.00380 3.12776 D72 -0.00288 0.00059 -0.00048 0.00664 0.00625 0.00337 D73 3.13644 0.00010 -0.00071 -0.00192 -0.00267 3.13376 D74 0.00578 0.00016 -0.00253 -0.01491 -0.01759 -0.01181 D75 0.01255 -0.00083 -0.00952 -0.00278 -0.01243 0.00012 D76 -3.11810 -0.00077 -0.01133 -0.01577 -0.02734 3.13774 D77 -3.14099 -0.00051 0.00039 0.00701 0.00716 -3.13383 D78 0.00385 -0.00050 -0.00243 0.00774 0.00504 0.00889 D79 -0.00663 0.00017 0.00827 -0.01066 -0.00220 -0.00883 D80 3.13821 0.00019 0.00545 -0.00993 -0.00432 3.13389 D81 -0.01303 0.00061 0.01195 0.00343 0.01522 0.00218 D82 -3.13637 0.00004 -0.00398 0.00217 -0.00185 -3.13822 D83 3.11713 0.00060 0.01416 0.01682 0.03073 -3.13533 D84 -0.00621 0.00004 -0.00176 0.01556 0.01366 0.00746 D85 0.00405 -0.00032 -0.00398 0.02256 0.01843 0.02247 D86 3.12958 -0.00009 0.01056 -0.01684 -0.00616 3.12342 D87 3.14070 0.00003 0.00237 0.01058 0.01295 -3.12954 D88 -0.01696 0.00026 0.01691 -0.02882 -0.01164 -0.02859 D89 3.06215 0.00004 0.11668 -0.15476 -0.03797 3.02418 D90 -0.09132 0.00027 0.12933 -0.15715 -0.02771 -0.11903 D91 -0.07426 -0.00034 0.11003 -0.14220 -0.03228 -0.10654 D92 3.05545 -0.00011 0.12268 -0.14459 -0.02201 3.03343 D93 3.12917 0.00046 0.01269 -0.00959 0.00290 3.13207 D94 0.00645 -0.00046 -0.00589 0.01069 0.00492 0.01137 D95 -0.01555 0.00042 0.01538 -0.01028 0.00489 -0.01066 D96 -3.13826 -0.00050 -0.00320 0.00999 0.00690 -3.13136 D97 -3.11924 -0.00092 -0.02287 0.01359 -0.00949 -3.12873 D98 0.00278 0.00020 -0.00360 -0.00746 -0.01106 -0.00827 D99 0.00472 -0.00044 -0.00755 0.01469 0.00695 0.01167 D100 3.12675 0.00069 0.01172 -0.00636 0.00539 3.13213 D101 3.12844 0.00021 0.01478 -0.00448 0.01032 3.13876 D102 -0.02105 0.00023 0.02566 0.00725 0.03327 0.01222 D103 -0.00121 -0.00006 0.00208 -0.00204 -0.00002 -0.00123 D104 3.13248 -0.00004 0.01296 0.00969 0.02293 -3.12777 D105 -3.13028 -0.00011 -0.01253 -0.00130 -0.01360 3.13931 D106 0.00994 -0.00010 -0.01096 -0.00088 -0.01168 -0.00173 D107 -0.00017 0.00009 -0.00030 -0.00336 -0.00365 -0.00382 D108 3.14005 0.00009 0.00127 -0.00294 -0.00173 3.13832 D109 0.00216 -0.00007 -0.00277 0.00636 0.00352 0.00568 D110 -3.14124 -0.00000 0.00029 -0.00052 -0.00033 -3.14157 D111 -3.13152 -0.00012 -0.01360 -0.00558 -0.01882 3.13285 D112 0.00827 -0.00005 -0.01054 -0.01245 -0.02267 -0.01441 D113 0.00060 0.00001 -0.00079 0.00452 0.00372 0.00432 D114 -3.14133 -0.00005 0.00028 0.01035 0.01055 -3.13077 D115 -3.13957 -0.00000 -0.00241 0.00407 0.00175 -3.13782 D116 0.00169 -0.00007 -0.00134 0.00990 0.00858 0.01027 D117 -0.00169 0.00016 0.00162 -0.00513 -0.00349 -0.00519 D118 3.13936 0.00018 0.00176 -0.00647 -0.00478 3.13458 D119 -3.14150 0.00010 -0.00141 0.00165 0.00040 -3.14111 D120 -0.00045 0.00012 -0.00127 0.00031 -0.00089 -0.00134 D121 0.00034 -0.00014 0.00012 -0.00020 -0.00011 0.00023 D122 -3.14069 -0.00017 -0.00004 0.00120 0.00116 -3.13953 D123 -3.14092 -0.00008 -0.00095 -0.00600 -0.00699 3.13527 D124 0.00124 -0.00010 -0.00111 -0.00460 -0.00572 -0.00448 Item Value Threshold Converged? Maximum Force 0.104505 0.000450 NO RMS Force 0.011878 0.000300 NO Maximum Displacement 0.656888 0.001800 NO RMS Displacement 0.142736 0.001200 NO Predicted change in Energy=-1.413133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.778963 -1.695664 2.571464 2 9 0 -3.686693 -1.210233 1.685641 3 9 0 -6.974915 -1.105244 -1.637095 4 8 0 -0.824230 0.336562 -1.148531 5 7 0 -2.192901 2.049695 0.804428 6 7 0 1.561338 -0.953174 0.245568 7 7 0 -1.888242 2.761393 -0.308314 8 7 0 -3.610471 3.737942 0.828689 9 7 0 8.712433 0.938742 -1.621531 10 6 0 -1.596693 -0.192289 -0.068629 11 6 0 -0.888918 -1.523870 0.311579 12 6 0 -1.488570 0.811620 1.103693 13 6 0 -3.066222 -0.432464 -0.488539 14 6 0 -0.834319 -2.524041 -0.866035 15 6 0 0.493043 -1.308351 0.900230 16 6 0 -4.027647 -0.919313 0.395483 17 6 0 -3.494407 -0.175023 -1.799672 18 6 0 2.690565 -0.960008 1.062847 19 6 0 -5.349949 -1.156736 0.042854 20 6 0 -4.803176 -0.388122 -2.212023 21 6 0 -3.196535 2.646776 1.483308 22 6 0 2.436734 -1.322563 2.363008 23 6 0 -5.698382 -0.872691 -1.265632 24 6 0 3.999466 -0.579536 0.479658 25 6 0 -2.776885 3.738481 -0.266055 26 6 0 5.176523 -0.421862 1.257247 27 6 0 4.093606 -0.363264 -0.910215 28 6 0 6.381311 -0.067737 0.668203 29 6 0 5.293744 -0.002762 -1.508042 30 6 0 6.445570 0.147582 -0.723076 31 6 0 7.676086 0.517529 -1.320085 32 1 0 -1.467867 -1.981502 1.109104 33 1 0 -0.432973 1.038247 1.255247 34 1 0 -1.901993 0.440636 2.036687 35 1 0 -0.258963 -2.120018 -1.702863 36 1 0 -1.837038 -2.755688 -1.217490 37 1 0 -0.370183 -3.451233 -0.529919 38 1 0 -1.038344 1.277063 -1.248012 39 1 0 -2.761230 0.206433 -2.496245 40 1 0 -6.063833 -1.542055 0.758179 41 1 0 -5.115873 -0.187216 -3.227849 42 1 0 -3.575493 2.322306 2.437121 43 1 0 3.135291 -1.417552 3.173169 44 1 0 -2.816841 4.491230 -1.037467 45 1 0 5.175636 -0.584558 2.322220 46 1 0 3.213388 -0.480061 -1.522351 47 1 0 7.266581 0.047396 1.277679 48 1 0 5.331111 0.166012 -2.576860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.578472 0.000000 3 F 8.842125 4.675896 0.000000 4 O 4.531945 4.314951 6.336279 0.000000 5 N 5.097265 3.692572 6.227547 2.936347 0.000000 6 N 2.563825 5.448093 8.742720 3.049239 4.839820 7 N 5.939062 4.794173 6.526161 2.778110 1.355553 8 N 7.199199 5.022411 6.391872 4.820988 2.204602 9 N 9.352072 13.011295 15.819956 9.567355 11.227012 10 C 3.856678 2.912348 5.676164 1.429186 2.478747 11 C 2.813968 3.132725 6.404056 2.365863 3.835836 12 C 3.685449 3.042745 6.425439 2.395734 1.455497 13 C 5.073927 2.391018 4.129127 2.460391 2.931820 14 C 3.886552 4.046379 6.349364 2.874535 5.055221 15 C 1.739191 4.254021 7.889846 2.939109 4.301156 16 C 5.333021 1.365794 3.585015 3.771350 3.514049 17 C 6.299275 3.640885 3.606339 2.795631 3.663963 18 C 2.543883 6.412480 10.036547 4.350294 5.742241 19 C 6.651907 2.338382 2.337818 4.912380 4.563787 20 C 7.466705 4.136930 2.358231 4.181889 4.674984 21 C 5.987107 3.893291 6.171768 4.229834 1.350802 22 C 1.711977 6.161802 10.228743 5.071241 5.935893 23 C 7.573413 3.587596 1.349667 5.023283 5.011376 24 C 3.999129 7.805717 11.189014 5.172839 6.735261 25 C 7.086995 5.396910 6.554760 4.020533 2.083019 26 C 4.763221 8.908516 12.510063 6.509378 7.786016 27 C 4.988411 8.245537 11.117151 4.973093 6.948564 28 C 6.136681 10.183574 13.593365 7.442028 8.832847 29 C 6.315975 9.607593 12.318770 6.137914 8.099997 30 C 6.808964 10.502778 13.509789 7.284690 8.976329 31 C 8.222694 11.879912 14.744006 8.503972 10.210680 32 H 2.696005 2.418768 6.215867 3.299182 4.107196 33 H 3.267336 3.978392 7.467074 2.534480 2.079330 34 H 3.469479 2.456371 6.451431 3.364226 2.047477 35 H 4.418964 4.904998 6.792503 2.581007 5.235756 36 H 4.724752 3.773304 5.412745 3.254618 5.225562 37 H 3.744480 4.574934 7.095913 3.864741 5.946679 38 H 5.169924 4.669767 6.408560 0.969683 2.478401 39 H 6.467814 4.511274 4.495973 2.363311 3.822964 40 H 7.080639 2.573147 2.599656 5.883722 5.280807 41 H 8.405744 5.218381 2.613294 4.797511 5.459560 42 H 5.926501 3.613297 6.316914 4.936550 2.156749 43 H 2.447791 6.985355 11.200555 6.118154 6.783979 44 H 8.014477 6.377981 6.997832 4.609133 3.121373 45 H 4.541741 8.907164 12.789963 6.992350 7.971092 46 H 4.915633 7.644311 10.208111 4.136299 6.406366 47 H 6.841149 11.032782 14.582341 8.451705 9.680648 48 H 7.119912 10.068951 12.407156 6.321189 8.461213 6 7 8 9 10 6 N 0.000000 7 N 5.099451 0.000000 8 N 7.006726 2.283089 0.000000 9 N 7.629126 10.836093 12.872181 0.000000 10 C 3.263560 2.977699 4.506351 10.486602 0.000000 11 C 2.516705 4.443691 5.946504 10.098876 1.555188 12 C 3.626681 2.440310 3.625114 10.559520 1.547211 13 C 4.714273 3.408936 4.407219 11.912204 1.547102 14 C 3.072858 5.418267 7.056312 10.183424 2.579561 15 C 1.302301 4.867640 6.504538 8.886342 2.559546 16 C 5.591098 4.315087 4.695927 13.031897 2.579438 17 C 5.509000 3.664212 4.715193 12.258839 2.568682 18 C 1.393968 6.057589 7.863117 6.861052 4.500023 19 C 6.917255 5.240083 5.253683 14.314741 3.876792 20 C 6.845880 4.694720 5.262403 13.593415 3.861868 21 C 6.093357 2.221413 1.338100 12.425012 3.609473 22 C 2.320845 6.520743 8.033152 7.770099 4.843440 23 C 7.415777 5.351653 5.477544 14.528577 4.326618 24 C 2.477674 6.815263 8.756345 5.378868 5.636273 25 C 6.410426 1.321428 1.375983 11.902953 4.108867 26 C 3.791484 7.905378 9.731336 4.758284 6.905585 27 C 2.845384 6.775565 8.899240 4.851263 5.754737 28 C 4.918816 8.794491 10.693206 3.419066 8.012925 29 C 4.231936 7.788506 9.936711 3.547780 7.041729 30 C 5.099574 8.743938 10.789931 2.563557 8.076002 31 C 6.481079 9.875980 11.932085 1.158579 9.383731 32 H 3.313493 4.967982 6.114035 10.937216 2.145911 33 H 2.993741 2.744406 4.191276 9.587711 2.149677 34 H 4.140709 3.299262 3.905174 11.238180 2.219495 35 H 2.910568 5.331745 7.208125 9.478849 2.859438 36 H 4.115647 5.591726 7.035562 11.184963 2.819336 37 H 3.251531 6.399245 8.001844 10.146793 3.512524 38 H 3.736721 1.951563 4.121220 9.763791 1.965120 39 H 5.248506 3.475194 4.924221 11.530236 2.721846 40 H 7.665036 6.090372 5.822570 15.170873 4.739284 41 H 7.565478 5.256956 5.841969 13.966750 4.729200 42 H 6.474466 3.252234 2.142966 13.014608 4.064187 43 H 3.356163 7.404066 8.808008 7.723068 5.865338 44 H 7.103250 2.094348 2.163291 12.078305 4.935865 45 H 4.184676 8.247028 9.905065 5.512037 7.192668 46 H 2.465490 6.165026 8.359664 5.679994 5.033190 47 H 5.883552 9.679460 11.494867 3.360120 8.968144 48 H 4.840441 8.000086 10.213145 3.597652 7.376590 11 12 13 14 15 11 C 0.000000 12 C 2.538019 0.000000 13 C 2.563593 2.563578 0.000000 14 C 1.545994 3.928678 3.081978 0.000000 15 C 1.517490 2.909032 3.919723 2.521802 0.000000 16 C 3.197523 3.153506 1.393863 3.789977 4.565387 17 C 3.614601 3.664201 1.403100 3.669554 4.947086 18 C 3.700681 4.539329 5.985457 4.311797 2.230894 19 C 4.484173 4.462068 2.454049 4.804843 5.907507 20 C 4.793736 4.839418 2.447320 4.703792 6.211512 21 C 4.908394 2.535557 3.658809 6.151164 5.440220 22 C 3.912652 4.642050 6.261480 4.750796 2.432664 23 C 5.103193 5.115967 2.779557 5.152256 6.573775 24 C 4.981597 5.695900 7.133231 5.381214 3.605974 25 C 5.620535 3.478861 4.186884 6.584278 6.125615 26 C 6.236849 6.780009 8.425600 6.712504 4.779990 27 C 5.259784 6.049535 7.172569 5.381018 4.139439 28 C 7.423188 7.930823 9.525070 7.775129 6.022014 29 C 6.621940 7.313287 8.432856 6.657490 5.527301 30 C 7.593350 8.168758 9.532348 7.755952 6.339356 31 C 8.954827 9.484309 10.816245 9.048995 7.736908 32 H 1.086580 2.793204 2.739839 2.144039 2.083730 33 H 2.768183 1.090236 3.483932 4.165431 2.547560 34 H 2.803855 1.085830 2.914532 4.284277 3.175954 35 H 2.193220 4.240660 3.493298 1.092955 2.828500 36 H 2.180449 4.270246 2.727569 1.087486 3.465372 37 H 2.166087 4.700148 4.047629 1.089991 2.717063 38 H 3.209342 2.439233 2.758908 3.825693 3.693840 39 H 3.792542 3.865936 2.128871 3.718341 4.941752 40 H 5.194182 5.156762 3.430913 5.563289 6.562577 41 H 5.672861 5.737356 3.430020 5.419467 7.053930 42 H 5.150600 2.900939 4.050629 6.473944 5.665394 43 H 4.939054 5.534621 7.268925 5.770381 3.487069 44 H 6.458965 4.459641 4.960471 7.292037 6.953067 45 H 6.457847 6.917063 8.709289 7.074329 4.946979 46 H 4.613215 5.538317 6.364318 4.581762 3.735671 47 H 8.361482 8.790164 10.493646 8.765408 6.918188 48 H 7.063111 7.776332 8.673781 6.940882 6.137655 16 17 18 19 20 16 C 0.000000 17 C 2.378449 0.000000 18 C 6.751400 6.860327 0.000000 19 C 1.388956 2.793153 8.107340 0.000000 20 C 2.771768 1.388640 8.198047 2.444218 0.000000 21 C 3.819830 4.339266 6.916908 4.602043 5.044539 22 C 6.769194 7.336429 1.373425 8.126688 8.615126 23 C 2.356445 2.372646 8.706542 1.383555 1.389913 24 C 8.034741 7.843284 1.482595 9.377394 9.206969 25 C 4.867965 4.264074 7.330401 5.538883 4.992144 26 C 9.257799 9.197321 2.550957 10.621742 10.565575 27 C 8.244319 7.642284 2.493512 9.524635 8.991555 28 C 10.447294 10.179966 3.817525 11.798281 11.553834 29 C 9.557814 8.794675 3.781842 10.817816 10.128765 30 C 10.586676 10.003313 4.303062 11.892105 11.359499 31 C 11.915748 11.202212 5.719869 13.203725 12.543833 32 H 2.861813 3.978845 4.282306 4.109463 4.969208 33 H 4.182454 4.491874 3.713021 5.519466 5.758053 34 H 3.010219 4.199104 4.899158 4.291313 5.211070 35 H 4.477469 3.776305 4.206482 5.467503 4.889640 36 H 3.282183 3.121801 5.378065 4.060254 3.923320 37 H 4.543570 4.701765 4.255735 5.512790 5.644780 38 H 4.057225 2.906050 4.924360 5.116606 4.228016 39 H 3.351597 1.080865 6.614362 3.873851 2.145651 40 H 2.159956 3.874704 8.779014 1.081568 3.426794 41 H 3.853406 2.160785 8.941351 3.419395 1.081686 42 H 3.857567 4.918703 7.205948 4.580932 5.519798 43 H 7.698796 8.380091 2.204674 9.047994 9.647761 44 H 5.726549 4.776397 8.028626 6.283569 5.397517 45 H 9.408761 9.608712 2.811149 10.784750 10.962419 46 H 7.503574 6.720452 2.680847 8.731466 8.046701 47 H 11.369801 11.194571 4.690515 12.733874 12.571663 48 H 9.879226 8.866233 4.635502 11.076896 10.155981 21 22 23 24 25 21 C 0.000000 22 C 6.947176 0.000000 23 C 5.118843 8.919055 0.000000 24 C 7.949769 2.557582 9.858003 0.000000 25 C 2.104328 7.727093 5.549523 8.069714 0.000000 26 C 8.920524 3.088756 11.172812 1.419497 9.104153 27 C 8.242296 3.792027 9.811670 1.409745 8.027634 28 C 9.988399 4.472878 12.259961 2.443496 9.961560 29 C 9.383659 4.988929 11.029160 2.441060 8.981898 30 C 10.202171 5.268397 12.198807 2.821116 9.907426 31 C 11.428324 6.663477 13.446638 4.237944 10.988636 32 H 4.954723 4.153600 4.976554 5.679211 6.026840 33 H 3.205722 3.877600 6.142561 4.781764 3.885813 34 H 2.617083 4.694668 5.200261 6.188077 4.116289 35 H 6.442309 4.943079 5.597703 5.026997 6.536541 36 H 6.191054 5.756643 4.296275 6.456060 6.630442 37 H 7.016200 4.558404 5.964886 5.325384 7.586423 38 H 3.740857 5.645679 5.132028 5.640153 3.169439 39 H 4.688454 7.277981 3.362406 7.428375 4.177242 40 H 5.127720 8.653514 2.162733 10.113060 6.303740 41 H 5.823261 9.465124 2.158584 9.848296 5.445566 42 H 1.076406 7.031176 5.331514 8.344600 3.154439 43 H 7.711447 1.073948 9.901193 2.950267 8.565440 44 H 3.146503 8.541866 6.093191 8.629970 1.078566 45 H 9.013242 2.836881 11.454256 2.185964 9.414373 46 H 7.739393 4.050805 8.924109 2.153103 7.433556 47 H 10.783128 5.136355 13.244065 3.421100 10.811033 48 H 9.765240 5.915706 11.155624 3.416347 9.156525 26 27 28 29 30 26 C 0.000000 27 C 2.423641 0.000000 28 C 1.387044 2.795055 0.000000 29 C 2.799324 1.388413 2.433735 0.000000 30 C 2.420006 2.414067 1.409308 1.401955 0.000000 31 C 3.711188 3.711866 2.443823 2.445728 1.416845 32 H 6.826591 6.134030 8.091136 7.515600 8.397164 33 H 5.796410 5.209930 6.928368 6.443194 7.212586 34 H 7.173341 6.728870 8.410963 8.033700 8.796816 35 H 6.417982 4.760182 7.343503 5.945862 7.145121 36 H 7.794941 6.402394 8.849981 7.649252 8.790620 37 H 6.567876 5.441102 7.646320 6.702891 7.709946 38 H 6.912832 5.398304 7.780208 6.465362 7.586847 39 H 8.802919 7.058954 9.678582 8.118061 9.376180 40 H 11.307055 10.360823 12.532490 11.683310 12.709608 41 H 11.229629 9.498259 12.139964 10.552340 11.834396 42 H 9.247721 8.788175 10.391310 9.981664 10.730236 43 H 2.971327 4.324803 4.316654 5.345493 5.346805 44 H 9.659092 8.446099 10.406704 9.284341 10.235154 45 H 1.077329 3.415903 2.111049 3.875996 3.379733 46 H 3.403447 1.078488 3.873535 2.134455 3.388181 47 H 2.142186 3.875989 1.080935 3.413919 2.164975 48 H 3.881994 2.142256 3.418771 1.082707 2.163070 31 32 33 34 35 31 C 0.000000 32 H 9.785602 0.000000 33 H 8.524102 3.195505 0.000000 34 H 10.149553 2.629759 1.767995 0.000000 35 H 8.370674 3.063951 4.330743 4.820865 0.000000 36 H 10.061014 2.479654 4.741283 4.561839 1.769176 37 H 9.006547 2.459962 4.831789 4.907194 1.777723 38 H 8.747764 4.044593 2.586467 3.497821 3.514895 39 H 10.507983 4.411166 4.492926 4.619590 3.507588 40 H 14.048005 4.630244 6.213825 4.783990 6.331452 41 H 12.952623 5.944457 6.597686 6.199884 5.445263 42 H 11.998827 4.972774 3.594589 2.549830 6.919038 43 H 6.674781 5.076167 4.737286 5.488049 5.982484 44 H 11.223711 6.951529 4.781470 5.166689 7.119979 45 H 4.553376 6.896320 5.935353 7.157190 6.934969 46 H 4.577310 5.576113 4.828691 6.299330 3.844381 47 H 2.671535 8.968580 7.763080 9.208337 8.379446 48 H 2.683646 8.026472 6.976425 8.583591 6.102355 36 37 38 39 40 36 H 0.000000 37 H 1.763008 0.000000 38 H 4.111195 4.828962 0.000000 39 H 3.356115 4.791875 2.381737 0.000000 40 H 4.820992 6.141808 6.101456 4.955367 0.000000 41 H 4.624863 6.360362 4.763414 2.496908 4.315395 42 H 6.493414 7.239550 4.594547 5.429368 4.893257 43 H 6.767019 5.489724 6.650340 8.339577 9.511654 44 H 7.315069 8.326251 3.679436 4.526655 7.082924 45 H 8.149904 6.863573 7.404440 9.318643 11.388094 46 H 5.547812 4.759703 4.608684 6.092275 9.612257 47 H 9.846777 8.592321 8.767153 10.715633 13.434886 48 H 7.859172 7.055437 6.600775 8.092844 11.995196 41 42 43 44 45 41 H 0.000000 42 H 6.384540 0.000000 43 H 10.515154 7.717702 0.000000 44 H 5.654306 4.165639 9.384617 0.000000 45 H 11.699415 9.222001 2.362414 10.046432 0.000000 46 H 8.507119 8.343835 4.788831 7.830230 4.317646 47 H 13.178770 11.138675 4.775616 11.259794 2.421256 48 H 10.473206 10.445918 6.355482 9.352346 4.958681 46 47 48 46 H 0.000000 47 H 4.954467 0.000000 48 H 2.452377 4.314810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2714985 0.0611222 0.0588642 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 3075.9055658647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.72D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= -0.002684 0.004562 -0.013297 Rot= 0.999992 -0.003869 0.001171 0.000024 Ang= -0.46 deg. B after Tr= -0.016794 0.029852 -0.011728 Rot= 0.999986 -0.004857 0.001830 0.000658 Ang= -0.60 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3333. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3166 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 292 213. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1795.81838013 A.U. after 15 cycles NFock= 15 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 -0.001232487 -0.001375594 0.008384736 2 9 0.001626591 0.001605434 -0.001763070 3 9 -0.006561160 -0.000308645 -0.002359524 4 8 -0.006241621 -0.004884621 -0.002815705 5 7 0.000249317 -0.001937242 0.013123263 6 7 0.004388066 -0.003347588 0.007549658 7 7 -0.011350894 0.001913212 0.001831376 8 7 0.016931109 -0.012118114 -0.008167883 9 7 -0.001563431 -0.005152349 -0.006697403 10 6 0.006630418 0.002879955 -0.005596462 11 6 0.002417639 -0.004331046 0.000834789 12 6 -0.000912801 0.002984753 0.002346618 13 6 0.004287387 0.000125088 0.001545611 14 6 0.002816993 0.004503777 0.001260252 15 6 -0.000112243 -0.002022853 -0.013313113 16 6 -0.003403820 -0.002583356 0.000273893 17 6 0.004726695 0.001138592 0.004002519 18 6 -0.002167598 0.004197273 -0.004025959 19 6 0.005807854 0.002911177 -0.001461622 20 6 -0.001135386 -0.001467942 0.006259864 21 6 -0.000740983 0.011157486 -0.011030663 22 6 0.006939413 0.000286497 -0.003832328 23 6 0.001310850 -0.000900676 -0.003299845 24 6 0.004066441 0.000438778 0.000526346 25 6 -0.007013226 0.011039255 0.003749880 26 6 -0.005698928 -0.001360341 -0.008024824 27 6 0.001284606 0.000565499 0.004010174 28 6 -0.004046139 -0.000475421 -0.004047091 29 6 -0.002002735 -0.001155999 0.003452911 30 6 -0.007667327 -0.006044965 -0.001290859 31 6 0.011526708 0.012201471 0.009249508 32 1 -0.004871051 -0.001318142 0.001132143 33 1 -0.000314944 0.000618329 0.000300780 34 1 -0.000950878 -0.003653209 0.000235193 35 1 -0.000408806 -0.000660663 0.002491279 36 1 -0.002582180 -0.000394513 -0.000407534 37 1 0.000915652 -0.000961888 -0.000329821 38 1 -0.001372278 0.003645105 0.000433704 39 1 -0.000505718 -0.000648497 -0.001606986 40 1 -0.000038381 0.000070572 -0.000328340 41 1 -0.001100200 -0.000266155 0.000313907 42 1 0.000210026 -0.004971878 0.000183309 43 1 0.001407185 -0.000147009 0.003187854 44 1 -0.000496669 0.001051363 -0.000106695 45 1 -0.003182296 -0.000348552 0.004011715 46 1 -0.002183907 -0.000154146 -0.000292607 47 1 0.001190439 -0.000003090 0.000135789 48 1 0.001124698 -0.000339124 -0.000028737 ------------------------------------------------------------------- Cartesian Forces: Max 0.016931109 RMS 0.004580102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014889354 RMS 0.003098451 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 102 103 105 106 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99827. Iteration 1 RMS(Cart)= 0.13170212 RMS(Int)= 0.00447314 Iteration 2 RMS(Cart)= 0.00777568 RMS(Int)= 0.00008459 Iteration 3 RMS(Cart)= 0.00010837 RMS(Int)= 0.00000038 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28659 0.00856 0.04407 0.00000 0.04407 3.33066 R2 3.23517 0.00372 0.01787 0.00000 0.01787 3.25304 R3 2.58098 -0.00160 -0.00176 0.00000 -0.00176 2.57922 R4 2.55050 0.00691 0.01367 0.00000 0.01367 2.56418 R5 2.70077 -0.00277 -0.01918 0.00000 -0.01918 2.68159 R6 1.83243 0.00379 0.00921 0.00000 0.00921 1.84165 R7 2.56162 0.00519 0.01048 0.00000 0.01048 2.57210 R8 2.75049 0.00638 0.00822 0.00000 0.00822 2.75871 R9 2.55265 -0.00775 -0.01026 0.00000 -0.01026 2.54238 R10 2.46099 -0.00263 -0.00930 0.00000 -0.00930 2.45169 R11 2.63422 -0.00588 -0.02027 0.00000 -0.02027 2.61395 R12 2.49714 0.00059 0.00469 0.00000 0.00469 2.50183 R13 2.52864 -0.00621 -0.02256 0.00000 -0.02256 2.50609 R14 2.60023 -0.01457 -0.03379 0.00000 -0.03379 2.56644 R15 2.18940 -0.00153 -0.00303 0.00000 -0.00303 2.18636 R16 2.93888 0.00747 0.03238 0.00000 0.03238 2.97126 R17 2.92381 0.00549 0.01249 0.00000 0.01249 2.93629 R18 2.92360 -0.00514 -0.00596 0.00000 -0.00596 2.91764 R19 2.92151 -0.00388 -0.01291 0.00000 -0.01291 2.90860 R20 2.86764 0.00089 -0.00968 0.00000 -0.00968 2.85796 R21 2.05334 0.00398 0.00871 0.00000 0.00871 2.06205 R22 2.06025 -0.00013 -0.00003 0.00000 -0.00003 2.06022 R23 2.05192 0.00181 0.00332 0.00000 0.00332 2.05524 R24 2.63402 -0.00164 0.00339 0.00000 0.00339 2.63741 R25 2.65147 -0.00307 -0.00738 0.00000 -0.00738 2.64410 R26 2.06539 -0.00237 -0.00710 0.00000 -0.00710 2.05829 R27 2.05505 0.00260 0.00735 0.00000 0.00735 2.06240 R28 2.05979 0.00111 0.00365 0.00000 0.00365 2.06343 R29 2.62475 -0.00129 -0.00729 0.00000 -0.00729 2.61745 R30 2.62415 0.00307 0.00827 0.00000 0.00827 2.63242 R31 2.04254 0.00046 0.00067 0.00000 0.00067 2.04320 R32 2.59540 -0.00126 -0.00111 0.00000 -0.00111 2.59428 R33 2.80170 -0.00719 -0.01619 0.00000 -0.01619 2.78551 R34 2.61454 0.00025 0.00210 0.00000 0.00210 2.61664 R35 2.04387 -0.00022 0.00032 0.00000 0.00032 2.04419 R36 2.62655 -0.00377 -0.01165 0.00000 -0.01165 2.61491 R37 2.04409 -0.00003 0.00106 0.00000 0.00106 2.04515 R38 2.03411 0.00158 0.00471 0.00000 0.00471 2.03882 R39 2.02947 0.00333 0.00784 0.00000 0.00784 2.03731 R40 2.68246 -0.01149 -0.02605 0.00000 -0.02605 2.65641 R41 2.66403 -0.00496 -0.00939 0.00000 -0.00939 2.65464 R42 2.03819 0.00083 0.00133 0.00000 0.00133 2.03953 R43 2.62113 -0.00142 -0.00286 0.00000 -0.00286 2.61828 R44 2.03586 0.00402 0.00991 0.00000 0.00991 2.04577 R45 2.62372 -0.00043 -0.00235 0.00000 -0.00235 2.62137 R46 2.03805 0.00196 0.00551 0.00000 0.00551 2.04355 R47 2.66321 -0.00336 -0.00902 0.00000 -0.00902 2.65419 R48 2.04267 0.00091 0.00337 0.00000 0.00337 2.04604 R49 2.64931 -0.00016 0.00154 0.00000 0.00154 2.65086 R50 2.04602 0.00001 0.00029 0.00000 0.00029 2.04631 R51 2.67745 0.00954 0.02097 0.00000 0.02097 2.69842 A1 1.56445 -0.00075 -0.00547 0.00000 -0.00547 1.55898 A2 1.89344 -0.00178 -0.00448 0.00000 -0.00448 1.88896 A3 2.10205 0.00670 0.00358 0.00000 0.00358 2.10563 A4 1.92567 -0.00893 -0.01984 0.00000 -0.01984 1.90582 A5 2.25518 0.00222 0.01654 0.00000 0.01654 2.27172 A6 1.94814 0.00325 0.01745 0.00000 0.01745 1.96559 A7 1.78321 0.00680 0.01466 0.00000 0.01466 1.79787 A8 1.77434 0.00853 0.02428 0.00000 0.02428 1.79861 A9 1.82924 0.00360 0.04199 0.00000 0.04199 1.87124 A10 1.86989 0.00228 0.03254 0.00000 0.03254 1.90243 A11 1.94524 -0.00258 -0.02017 0.00000 -0.02017 1.92507 A12 1.91613 0.00062 0.00589 0.00000 0.00590 1.92203 A13 1.94520 -0.00287 -0.03657 0.00000 -0.03657 1.90863 A14 1.95278 -0.00059 -0.01932 0.00000 -0.01932 1.93346 A15 1.96468 -0.00103 -0.01486 0.00000 -0.01486 1.94981 A16 1.96892 0.00442 0.01381 0.00000 0.01381 1.98274 A17 1.87294 -0.00202 -0.01933 0.00000 -0.01933 1.85361 A18 1.93392 -0.00312 -0.01117 0.00000 -0.01117 1.92275 A19 1.88119 0.00107 0.00599 0.00000 0.00599 1.88717 A20 1.83416 0.00073 0.02774 0.00000 0.02774 1.86190 A21 1.94155 0.00823 0.01957 0.00000 0.01957 1.96112 A22 1.89684 -0.00318 -0.01064 0.00000 -0.01064 1.88620 A23 1.85777 -0.00064 0.01384 0.00000 0.01384 1.87161 A24 1.88375 -0.00031 0.01394 0.00000 0.01394 1.89768 A25 1.98532 -0.00570 -0.04071 0.00000 -0.04071 1.94462 A26 1.89676 0.00151 0.00422 0.00000 0.00422 1.90098 A27 2.13797 0.00003 0.01347 0.00000 0.01347 2.15144 A28 2.11182 0.00133 -0.00262 0.00000 -0.00262 2.10919 A29 2.03336 -0.00136 -0.01085 0.00000 -0.01085 2.02251 A30 1.94191 -0.00109 -0.00754 0.00000 -0.00754 1.93438 A31 1.92988 -0.00046 0.00263 0.00000 0.00263 1.93251 A32 1.90759 0.00100 0.00634 0.00000 0.00634 1.91393 A33 1.89303 0.00091 0.00605 0.00000 0.00605 1.89908 A34 1.90328 -0.00036 -0.00830 0.00000 -0.00830 1.89498 A35 1.88713 0.00003 0.00081 0.00000 0.00081 1.88794 A36 1.99208 -0.00338 -0.01509 0.00000 -0.01509 1.97699 A37 2.08385 0.00175 0.01651 0.00000 0.01651 2.10036 A38 2.20282 0.00171 0.00235 0.00000 0.00235 2.20518 A39 2.09591 -0.00349 -0.01076 0.00000 -0.01076 2.08515 A40 2.02759 0.00248 0.00486 0.00000 0.00486 2.03244 A41 2.15957 0.00102 0.00602 0.00000 0.00602 2.16559 A42 2.13761 -0.00088 -0.00151 0.00000 -0.00151 2.13609 A43 2.04875 0.00196 0.01600 0.00000 0.01600 2.06476 A44 2.09682 -0.00108 -0.01452 0.00000 -0.01452 2.08230 A45 1.98953 0.00290 0.00645 0.00000 0.00645 1.99598 A46 2.07521 0.00146 0.00750 0.00000 0.00750 2.08271 A47 2.21840 -0.00435 -0.01390 0.00000 -0.01390 2.20450 A48 2.03171 0.00247 0.01105 0.00000 0.01105 2.04276 A49 2.11924 -0.00097 -0.00658 0.00000 -0.00658 2.11266 A50 2.13224 -0.00150 -0.00447 0.00000 -0.00447 2.12776 A51 2.04692 0.00358 0.01693 0.00000 0.01693 2.06385 A52 2.12095 -0.00059 -0.00243 0.00000 -0.00243 2.11852 A53 2.11531 -0.00298 -0.01450 0.00000 -0.01450 2.10081 A54 1.92242 0.00241 0.00349 0.00000 0.00349 1.92591 A55 2.18178 -0.00516 -0.03466 0.00000 -0.03465 2.14712 A56 2.17779 0.00275 0.03234 0.00000 0.03235 2.21014 A57 1.93025 -0.00200 -0.00307 0.00000 -0.00307 1.92718 A58 2.11616 0.00007 -0.01479 0.00000 -0.01479 2.10137 A59 2.23606 0.00196 0.01857 0.00000 0.01857 2.25464 A60 2.05230 0.00330 0.01330 0.00000 0.01330 2.06560 A61 2.07355 0.00154 0.00847 0.00000 0.00847 2.08202 A62 2.15715 -0.00483 -0.02159 0.00000 -0.02159 2.13556 A63 2.14729 -0.00703 -0.02553 0.00000 -0.02553 2.12176 A64 2.07846 0.00422 0.01572 0.00000 0.01572 2.09418 A65 2.05743 0.00281 0.00981 0.00000 0.00981 2.06724 A66 2.01812 -0.00870 -0.02159 0.00000 -0.02159 1.99653 A67 2.11542 0.00517 0.01172 0.00000 0.01172 2.12714 A68 2.14941 0.00356 0.01010 0.00000 0.01010 2.15951 A69 2.11294 0.00044 -0.00039 0.00000 -0.00039 2.11255 A70 2.12240 -0.00332 -0.02016 0.00000 -0.02016 2.10224 A71 2.04775 0.00288 0.02064 0.00000 0.02064 2.06839 A72 2.12007 -0.00182 -0.00776 0.00000 -0.00776 2.11231 A73 2.08113 -0.00007 -0.00216 0.00000 -0.00216 2.07897 A74 2.08198 0.00190 0.00992 0.00000 0.00992 2.09190 A75 2.09192 0.00074 0.00097 0.00000 0.00097 2.09289 A76 2.09337 0.00010 0.00319 0.00000 0.00319 2.09657 A77 2.09788 -0.00084 -0.00415 0.00000 -0.00415 2.09373 A78 2.09086 0.00042 0.00205 0.00000 0.00205 2.09290 A79 2.08905 0.00084 0.00809 0.00000 0.00809 2.09715 A80 2.10326 -0.00125 -0.01012 0.00000 -0.01012 2.09313 A81 2.09312 -0.00259 -0.00466 0.00000 -0.00466 2.08847 A82 2.08917 -0.00010 0.00765 0.00000 0.00765 2.09682 A83 2.10089 0.00268 -0.00299 0.00000 -0.00299 2.09790 A84 2.98337 0.01489 0.15820 0.00000 0.15820 3.14157 A85 3.01151 0.00980 0.12842 0.00000 0.12842 3.13993 D1 0.01833 -0.00003 -0.00911 0.00000 -0.00911 0.00922 D2 3.06516 0.00093 0.04898 0.00000 0.04898 3.11415 D3 -0.02226 0.00054 0.01734 0.00000 0.01734 -0.00492 D4 -3.12645 -0.00026 -0.01864 0.00000 -0.01864 3.13809 D5 -2.83806 -0.00195 0.06353 0.00000 0.06353 -2.77452 D6 -0.80282 0.00149 0.10847 0.00000 0.10847 -0.69435 D7 1.33876 0.00068 0.09325 0.00000 0.09325 1.43201 D8 3.07647 0.00193 0.06613 0.00000 0.06613 -3.14059 D9 -0.04185 0.00232 0.03866 0.00000 0.03866 -0.00318 D10 -0.97768 -0.00173 -0.02808 0.00000 -0.02808 -1.00575 D11 1.09390 0.00082 -0.00587 0.00000 -0.00587 1.08804 D12 3.13396 0.00064 0.00096 0.00000 0.00096 3.13492 D13 2.13575 -0.00235 0.00527 0.00000 0.00527 2.14102 D14 -2.07586 0.00020 0.02748 0.00000 0.02748 -2.04838 D15 -0.03580 0.00002 0.03431 0.00000 0.03431 -0.00149 D16 0.03188 -0.00199 -0.03242 0.00000 -0.03242 -0.00053 D17 -3.05915 -0.00218 -0.07803 0.00000 -0.07803 -3.13718 D18 -3.08381 -0.00161 -0.06303 0.00000 -0.06303 3.13634 D19 0.10835 -0.00179 -0.10865 0.00000 -0.10865 -0.00030 D20 -0.00885 -0.00048 -0.00197 0.00000 -0.00197 -0.01082 D21 -3.04809 -0.00149 -0.06503 0.00000 -0.06503 -3.11313 D22 -0.00894 0.00088 0.01599 0.00000 0.01599 0.00705 D23 -3.14104 0.00040 0.00520 0.00000 0.00520 -3.13584 D24 0.03975 -0.00210 -0.03378 0.00000 -0.03378 0.00598 D25 -3.12457 -0.00076 -0.01423 0.00000 -0.01423 -3.13880 D26 -0.00678 0.00050 0.01068 0.00000 0.01068 0.00390 D27 3.08439 0.00040 0.05594 0.00000 0.05594 3.14033 D28 -0.02179 0.00108 0.01547 0.00000 0.01547 -0.00632 D29 -3.14017 -0.00030 -0.00450 0.00000 -0.00450 3.13852 D30 -1.03817 0.00311 0.11801 0.00000 0.11800 -0.92017 D31 1.16627 0.00164 0.10182 0.00000 0.10182 1.26809 D32 -3.10505 0.00369 0.13103 0.00000 0.13103 -2.97402 D33 -3.04131 -0.00168 0.05363 0.00000 0.05363 -2.98768 D34 -0.83687 -0.00315 0.03744 0.00000 0.03744 -0.79943 D35 1.17499 -0.00110 0.06666 0.00000 0.06666 1.24165 D36 1.06822 0.00066 0.09883 0.00000 0.09884 1.16706 D37 -3.01052 -0.00080 0.08265 0.00000 0.08265 -2.92788 D38 -0.99866 0.00124 0.11186 0.00000 0.11186 -0.88679 D39 1.20892 -0.00273 -0.06815 0.00000 -0.06815 1.14076 D40 -0.87051 -0.00348 -0.07584 0.00000 -0.07584 -0.94635 D41 -2.97660 -0.00154 -0.06500 0.00000 -0.06500 -3.04160 D42 -3.09723 0.00298 0.00307 0.00000 0.00307 -3.09416 D43 1.10653 0.00223 -0.00462 0.00000 -0.00462 1.10191 D44 -0.99956 0.00418 0.00622 0.00000 0.00622 -0.99335 D45 -0.92797 -0.00069 -0.05253 0.00000 -0.05253 -0.98050 D46 -3.00740 -0.00143 -0.06022 0.00000 -0.06022 -3.06762 D47 1.16969 0.00051 -0.04938 0.00000 -0.04938 1.12032 D48 -3.11871 0.00033 0.01488 0.00000 0.01488 -3.10383 D49 0.03133 0.00038 0.01600 0.00000 0.01600 0.04733 D50 1.12752 -0.00070 -0.00189 0.00000 -0.00189 1.12563 D51 -2.00564 -0.00065 -0.00076 0.00000 -0.00076 -2.00640 D52 -1.02542 0.00105 0.02948 0.00000 0.02948 -0.99593 D53 2.12462 0.00111 0.03061 0.00000 0.03061 2.15522 D54 1.08304 0.00189 0.04556 0.00000 0.04556 1.12860 D55 -1.02182 0.00178 0.04119 0.00000 0.04119 -0.98064 D56 -3.09725 0.00140 0.03458 0.00000 0.03458 -3.06267 D57 -1.14009 -0.00069 0.04765 0.00000 0.04765 -1.09244 D58 3.03823 -0.00080 0.04328 0.00000 0.04328 3.08151 D59 0.96280 -0.00118 0.03668 0.00000 0.03668 0.99948 D60 -3.13811 -0.00052 0.01711 0.00000 0.01711 -3.12100 D61 1.04021 -0.00062 0.01274 0.00000 0.01274 1.05295 D62 -1.03522 -0.00101 0.00614 0.00000 0.00614 -1.02908 D63 1.96726 -0.00044 -0.04326 0.00000 -0.04326 1.92400 D64 -1.28156 0.00035 0.02214 0.00000 0.02214 -1.25942 D65 -2.09512 -0.00086 -0.06144 0.00000 -0.06144 -2.15657 D66 0.93925 -0.00007 0.00396 0.00000 0.00396 0.94320 D67 -0.06778 -0.00072 -0.04447 0.00000 -0.04447 -0.11224 D68 2.96659 0.00007 0.02093 0.00000 0.02093 2.98753 D69 -0.00575 0.00048 0.01217 0.00000 0.01217 0.00642 D70 -3.13013 -0.00014 -0.00568 0.00000 -0.00568 -3.13582 D71 3.12776 0.00044 0.01113 0.00000 0.01113 3.13889 D72 0.00337 -0.00018 -0.00672 0.00000 -0.00672 -0.00335 D73 3.13376 0.00000 0.00196 0.00000 0.00196 3.13572 D74 -0.01181 0.00037 0.01504 0.00000 0.01504 0.00323 D75 0.00012 0.00005 0.00289 0.00000 0.00289 0.00301 D76 3.13774 0.00042 0.01597 0.00000 0.01597 -3.12948 D77 -3.13383 -0.00025 -0.00675 0.00000 -0.00675 -3.14058 D78 0.00889 -0.00028 -0.00746 0.00000 -0.00746 0.00143 D79 -0.00883 0.00029 0.01046 0.00000 0.01046 0.00164 D80 3.13389 0.00027 0.00976 0.00000 0.00976 -3.13953 D81 0.00218 -0.00005 -0.00325 0.00000 -0.00325 -0.00106 D82 -3.13822 -0.00002 -0.00213 0.00000 -0.00213 -3.14035 D83 -3.13533 -0.00044 -0.01652 0.00000 -0.01652 3.13134 D84 0.00746 -0.00041 -0.01540 0.00000 -0.01540 -0.00794 D85 0.02247 -0.00088 -0.02237 0.00000 -0.02237 0.00010 D86 3.12342 -0.00007 0.01670 0.00000 0.01670 3.14012 D87 -3.12954 -0.00031 -0.01055 0.00000 -0.01055 -3.14009 D88 -0.02859 0.00050 0.02852 0.00000 0.02852 -0.00008 D89 3.02418 0.00044 0.15453 0.00000 0.15453 -3.10447 D90 -0.11903 0.00043 0.15693 0.00000 0.15693 0.03790 D91 -0.10654 -0.00015 0.14220 0.00000 0.14220 0.03566 D92 3.03343 -0.00017 0.14460 0.00000 0.14460 -3.10515 D93 3.13207 0.00030 0.00979 0.00000 0.00979 -3.14133 D94 0.01137 -0.00034 -0.01080 0.00000 -0.01080 0.00057 D95 -0.01066 0.00033 0.01050 0.00000 0.01050 -0.00016 D96 -3.13136 -0.00032 -0.01009 0.00000 -0.01009 -3.14145 D97 -3.12873 -0.00044 -0.01338 0.00000 -0.01338 3.14107 D98 -0.00827 0.00023 0.00744 0.00000 0.00744 -0.00083 D99 0.01167 -0.00048 -0.01448 0.00000 -0.01448 -0.00281 D100 3.13213 0.00020 0.00634 0.00000 0.00634 3.13847 D101 3.13876 -0.00003 0.00447 0.00000 0.00447 -3.13995 D102 0.01222 -0.00048 -0.00757 0.00000 -0.00757 0.00465 D103 -0.00123 -0.00001 0.00210 0.00000 0.00210 0.00087 D104 -3.12777 -0.00047 -0.00994 0.00000 -0.00994 -3.13771 D105 3.13931 0.00018 0.00105 0.00000 0.00105 3.14036 D106 -0.00173 0.00009 0.00070 0.00000 0.00070 -0.00104 D107 -0.00382 0.00016 0.00334 0.00000 0.00334 -0.00048 D108 3.13832 0.00006 0.00299 0.00000 0.00299 3.14132 D109 0.00568 0.00001 -0.00628 0.00000 -0.00628 -0.00060 D110 -3.14157 -0.00005 0.00062 0.00000 0.00062 -3.14095 D111 3.13285 0.00040 0.00519 0.00000 0.00519 3.13804 D112 -0.01441 0.00034 0.01210 0.00000 0.01210 -0.00231 D113 0.00432 -0.00030 -0.00450 0.00000 -0.00450 -0.00018 D114 -3.13077 -0.00027 -0.01025 0.00000 -0.01025 -3.14103 D115 -3.13782 -0.00020 -0.00415 0.00000 -0.00415 3.14121 D116 0.01027 -0.00017 -0.00990 0.00000 -0.00990 0.00036 D117 -0.00519 -0.00014 0.00511 0.00000 0.00511 -0.00008 D118 3.13458 -0.00021 0.00653 0.00000 0.00653 3.14112 D119 -3.14111 -0.00008 -0.00180 0.00000 -0.00180 3.14027 D120 -0.00134 -0.00016 -0.00038 0.00000 -0.00038 -0.00172 D121 0.00023 0.00028 0.00023 0.00000 0.00023 0.00046 D122 -3.13953 0.00036 -0.00120 0.00000 -0.00120 -3.14073 D123 3.13527 0.00026 0.00604 0.00000 0.00604 3.14131 D124 -0.00448 0.00034 0.00460 0.00000 0.00460 0.00012 Item Value Threshold Converged? Maximum Force 0.014889 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.590966 0.001800 NO RMS Displacement 0.131873 0.001200 NO Predicted change in Energy=-8.675306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.717551 2.548181 2 9 0 -3.579160 -1.149190 1.747266 3 9 0 -7.063135 -1.194716 -1.395136 4 8 0 -0.921001 0.299802 -1.308797 5 7 0 -2.138596 2.079573 0.709602 6 7 0 1.560840 -1.012185 0.216147 7 7 0 -1.825083 2.806568 -0.397544 8 7 0 -3.446706 3.838339 0.780623 9 7 0 8.715800 0.916508 -1.607796 10 6 0 -1.588804 -0.202882 -0.162058 11 6 0 -0.888824 -1.555567 0.228418 12 6 0 -1.449820 0.824533 0.995292 13 6 0 -3.075476 -0.469730 -0.482007 14 6 0 -0.812461 -2.522912 -0.966337 15 6 0 0.482243 -1.373339 0.840161 16 6 0 -3.992486 -0.926804 0.465642 17 6 0 -3.578688 -0.270296 -1.772259 18 6 0 2.666615 -0.969439 1.046079 19 6 0 -5.327605 -1.177888 0.195627 20 6 0 -4.912155 -0.507424 -2.098044 21 6 0 -3.106953 2.713514 1.395477 22 6 0 2.411265 -1.321405 2.348230 23 6 0 -5.759850 -0.957513 -1.101253 24 6 0 3.971703 -0.569065 0.490024 25 6 0 -2.638941 3.847193 -0.311110 26 6 0 5.134234 -0.551874 1.280125 27 6 0 4.074100 -0.191852 -0.859281 28 6 0 6.355115 -0.171755 0.746590 29 6 0 5.291079 0.190121 -1.404537 30 6 0 6.442974 0.203346 -0.604077 31 6 0 7.698666 0.596499 -1.158775 32 1 0 -1.515883 -2.012520 0.995676 33 1 0 -0.392335 1.045035 1.142543 34 1 0 -1.861423 0.435127 1.923619 35 1 0 -0.177436 -2.117546 -1.752961 36 1 0 -1.806388 -2.708520 -1.377136 37 1 0 -0.395176 -3.477689 -0.639892 38 1 0 -1.094987 1.256886 -1.367824 39 1 0 -2.899158 0.072545 -2.540199 40 1 0 -5.996627 -1.530007 0.969303 41 1 0 -5.283842 -0.348726 -3.101995 42 1 0 -3.521312 2.332508 2.315892 43 1 0 3.088559 -1.371841 3.185499 44 1 0 -2.644228 4.629877 -1.054214 45 1 0 5.093168 -0.839793 2.322900 46 1 0 3.186621 -0.201368 -1.477116 47 1 0 7.241337 -0.164503 1.368549 48 1 0 5.353812 0.478738 -2.446340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437217 0.000000 3 F 8.765677 4.691998 0.000000 4 O 4.661715 4.301733 6.321935 0.000000 5 N 5.111850 3.684681 6.277099 2.953651 0.000000 6 N 2.568388 5.364950 8.775107 3.194729 4.846471 7 N 5.980448 4.829598 6.666532 2.816313 1.361097 8 N 7.182466 5.082066 6.568419 4.823495 2.193048 9 N 9.364620 12.910832 15.920970 9.661142 11.159793 10 C 3.885913 2.915910 5.698466 1.419036 2.504328 11 C 2.843724 3.116079 6.394393 2.409660 3.873979 12 C 3.701907 2.999189 6.426571 2.421532 1.459847 13 C 5.035687 2.384328 4.154616 2.432597 2.965909 14 C 3.928805 4.111615 6.404601 2.845484 5.074472 15 C 1.762512 4.167502 7.871543 3.063742 4.336870 16 C 5.237800 1.364864 3.600439 3.753294 3.540441 17 C 6.283396 3.627604 3.624658 2.757374 3.708825 18 C 2.548927 6.287581 10.033859 4.475198 5.700854 19 C 6.537495 2.337834 2.354331 4.885184 4.587482 20 C 7.422215 4.120091 2.364988 4.147751 4.718904 21 C 5.985298 3.907328 6.221990 4.232905 1.345370 22 C 1.721433 6.022957 10.187890 5.206357 5.912105 23 C 7.499884 3.592521 1.356903 5.003836 5.061281 24 C 3.993399 7.676766 11.212178 5.284812 6.663277 25 C 7.114306 5.484958 6.794810 4.065793 2.101590 26 C 4.712296 8.746327 12.503843 6.640311 7.755260 27 C 5.000144 8.141436 11.195128 5.039328 6.798409 28 C 6.088912 10.032275 13.626550 7.575542 8.787091 29 C 6.316856 9.508352 12.431592 6.213786 7.952338 30 C 6.786692 10.382742 13.601299 7.398247 8.881966 31 C 8.210236 11.776326 14.871957 8.626076 10.122354 32 H 2.760885 2.359521 6.095638 3.318330 4.149076 33 H 3.302739 3.916142 7.480366 2.616089 2.075363 34 H 3.439947 2.343455 6.381876 3.369157 2.062732 35 H 4.417722 4.976045 6.956473 2.567828 5.246538 36 H 4.786970 3.916136 5.470404 3.136651 5.233609 37 H 3.816906 4.610660 7.088303 3.872127 5.978612 38 H 5.251572 4.654471 6.452123 0.974559 2.466096 39 H 6.511366 4.509700 4.500647 2.341176 3.894588 40 H 6.929513 2.567955 2.615422 5.856613 5.289698 41 H 8.377435 5.202117 2.606713 4.761359 5.506131 42 H 5.889316 3.528300 6.225556 4.902232 2.134490 43 H 2.450278 6.824702 11.138693 6.250572 6.735389 44 H 8.048253 6.489993 7.319075 4.667320 3.141777 45 H 4.438650 8.696916 12.717133 7.117452 7.963909 46 H 4.944558 7.554522 10.298105 4.141505 6.192121 47 H 6.779881 10.871806 14.605383 8.602762 9.667121 48 H 7.140192 10.001723 12.573228 6.379600 8.286061 6 7 8 9 10 6 N 0.000000 7 N 5.140425 0.000000 8 N 6.994407 2.254394 0.000000 9 N 7.631519 10.777164 12.734528 0.000000 10 C 3.273876 3.027882 4.546638 10.465566 0.000000 11 C 2.509237 4.505179 5.995158 10.086210 1.572324 12 C 3.611741 2.451383 3.621694 10.494016 1.553820 13 C 4.719863 3.507812 4.504609 11.925739 1.543946 14 C 3.051741 5.454566 7.103284 10.150312 2.575289 15 C 1.297381 4.932271 6.527004 8.889733 2.581405 16 C 5.559583 4.402362 4.806629 13.007593 2.587616 17 C 5.560477 3.798955 4.838958 12.352732 2.560651 18 C 1.383240 6.042982 7.781896 6.869679 4.489521 19 C 6.890468 5.338108 5.389113 14.312793 3.880362 20 C 6.892744 4.837794 5.414787 13.710911 3.858167 21 C 6.087687 2.206077 1.326164 12.329898 3.638138 22 C 2.316165 6.521203 7.962172 7.772101 4.853163 23 C 7.438483 5.490528 5.647326 14.605238 4.341564 24 C 2.466501 6.766492 8.633798 5.395760 5.610575 25 C 6.444355 1.323909 1.358103 11.798324 4.186658 26 C 3.756738 7.907326 9.651736 4.829477 6.884833 27 C 2.854114 6.633558 8.688743 4.830540 5.705675 28 C 4.896199 8.780381 10.590454 3.507176 7.995778 29 C 4.241090 7.648503 9.717681 3.506803 7.002214 30 C 5.097599 8.670651 10.627151 2.584916 8.054182 31 C 6.492394 9.806410 11.768182 1.156974 9.374943 32 H 3.327846 5.025961 6.164973 10.956487 2.149525 33 H 2.984167 2.743653 4.154843 9.515199 2.165829 34 H 4.089261 3.318562 3.924464 11.161553 2.198050 35 H 2.849703 5.366451 7.251189 9.397670 2.861620 36 H 4.093205 5.601441 7.085756 11.131508 2.793202 37 H 3.261520 6.449439 8.053197 10.161481 3.518159 38 H 3.835500 1.968755 4.100038 9.819623 1.956693 39 H 5.354032 3.635861 5.050631 11.682847 2.729183 40 H 7.612535 6.170570 5.946161 15.135468 4.740268 41 H 7.635438 5.406750 5.998442 14.135892 4.724173 42 H 6.436161 3.234913 2.151777 12.928546 4.037700 43 H 3.358621 7.378427 8.697074 7.738092 5.869440 44 H 7.150474 2.103965 2.153400 11.964356 5.026472 45 H 4.116488 8.280035 9.858651 5.626582 7.157474 46 H 2.483491 5.943933 8.088118 5.642565 4.953188 47 H 5.857870 9.702903 11.428152 3.493030 8.961898 48 H 4.868092 7.820031 9.957375 3.492530 7.340468 11 12 13 14 15 11 C 0.000000 12 C 2.562751 0.000000 13 C 2.542675 2.549566 0.000000 14 C 1.539164 3.931870 3.093764 0.000000 15 C 1.512370 2.930457 3.901539 2.502241 0.000000 16 C 3.175584 3.132549 1.395659 3.835451 4.512523 17 C 3.590264 3.659244 1.399195 3.657295 4.953040 18 C 3.695032 4.490652 5.962916 4.308951 2.230923 19 C 4.454940 4.436932 2.456167 4.852399 5.848757 20 C 4.764265 4.830176 2.446709 4.706426 6.203418 21 C 4.950472 2.544501 3.695805 6.185711 5.467456 22 C 3.929253 4.619900 6.232169 4.777278 2.449101 23 C 5.084543 5.113467 2.797724 5.190890 6.550246 24 C 4.966523 5.620528 7.114595 5.369053 3.598025 25 C 5.704719 3.501023 4.342302 6.659098 6.190410 26 C 6.196024 6.732413 8.397095 6.655431 4.744406 27 C 5.260554 5.914911 7.164915 5.415144 4.145534 28 C 7.393111 7.872195 9.514951 7.735386 5.995263 29 C 6.626098 7.183410 8.443087 6.693711 5.532448 30 C 7.585650 8.077131 9.542999 7.759191 6.332619 31 C 8.961064 9.401425 10.847903 9.066809 7.742917 32 H 1.091190 2.837823 2.645011 2.145879 2.103627 33 H 2.800939 1.090219 3.483234 4.165828 2.589374 34 H 2.789717 1.087587 2.842487 4.266399 3.152333 35 H 2.178934 4.222284 3.567809 1.089200 2.777282 36 H 2.179226 4.270599 2.724706 1.091374 3.454988 37 H 2.166150 4.721782 4.031967 1.091921 2.718218 38 H 3.240430 2.428405 2.772763 3.811547 3.779013 39 H 3.789120 3.894324 2.135721 3.683442 4.995126 40 H 5.161319 5.120350 3.429812 5.622112 6.482051 41 H 5.644847 5.732715 3.428682 5.411227 7.059615 42 H 5.138548 2.882542 3.984915 6.456470 5.651508 43 H 4.959603 5.497086 7.229090 5.812113 3.506208 44 H 6.556395 4.484164 5.149698 7.384138 7.028662 45 H 6.378356 6.880641 8.644721 6.966234 4.872763 46 H 4.620818 5.353677 6.346348 4.652217 3.749260 47 H 8.326732 8.755211 10.485912 8.710766 6.886641 48 H 7.089656 7.632418 8.706957 7.015927 6.161449 16 17 18 19 20 16 C 0.000000 17 C 2.368636 0.000000 18 C 6.684486 6.887354 0.000000 19 C 1.385097 2.784782 8.042031 0.000000 20 C 2.755750 1.393018 8.218073 2.425500 0.000000 21 C 3.860139 4.377237 6.857136 4.638312 5.083098 22 C 6.686395 7.345938 1.372836 8.033954 8.606068 23 C 2.362134 2.383272 8.695774 1.384665 1.383749 24 C 7.972257 7.887687 1.474026 9.323866 9.253369 25 C 5.022596 4.468981 7.293204 5.721637 5.227171 26 C 9.170658 9.236414 2.513619 10.536513 10.599242 27 C 8.207642 7.707454 2.493202 9.511948 9.076723 28 C 10.378915 10.248646 3.785634 11.738901 11.625661 29 C 9.535705 8.889318 3.773316 10.825360 10.250537 30 C 10.550846 10.100628 4.284778 11.878293 11.475020 31 C 11.901354 11.327242 5.712712 13.216149 12.693844 32 H 2.755591 3.866779 4.310898 3.983204 4.834365 33 H 4.160220 4.514312 3.663958 5.494991 5.774106 34 H 2.919244 4.135957 4.821411 4.195497 5.135090 35 H 4.571069 3.870558 4.152276 5.586071 5.012898 36 H 3.368882 3.040083 5.376256 4.149143 3.874316 37 H 4.546412 4.658795 4.302137 5.506000 5.599266 38 H 4.065169 2.943573 4.993306 5.127139 4.268112 39 H 3.350991 1.081217 6.702608 3.865964 2.141032 40 H 2.152698 3.866454 8.681698 1.081736 3.410334 41 H 3.837944 2.163770 8.988970 3.400549 1.082245 42 H 3.777373 4.846738 7.127813 4.481194 5.429779 43 H 7.598478 8.381226 2.217449 8.933575 9.626758 44 H 5.916458 5.039891 7.998039 6.518646 5.711824 45 H 9.273947 9.607068 2.745039 10.641058 10.943569 46 H 7.472627 6.772095 2.688281 8.731764 8.128308 47 H 11.295801 11.267156 4.656178 12.664162 12.642872 48 H 9.889816 8.989159 4.638452 11.127311 10.319103 21 22 23 24 25 21 C 0.000000 22 C 6.902104 0.000000 23 C 5.171843 8.876850 0.000000 24 C 7.855097 2.540455 9.868444 0.000000 25 C 2.101596 7.700070 5.783562 7.990355 0.000000 26 C 8.865282 3.024497 11.158699 1.405714 9.072269 27 C 8.067999 3.785371 9.866679 1.404777 7.853617 28 C 9.913453 4.409183 12.280240 2.429883 9.907760 29 C 9.205136 4.966014 11.114499 2.430324 8.800851 30 C 10.074734 5.224524 12.267994 2.810845 9.790026 31 C 11.303422 6.628276 13.548059 4.238788 10.869759 32 H 5.002674 4.210645 4.849887 5.696740 6.107797 33 H 3.196396 3.861851 6.152644 4.698503 3.874588 34 H 2.649778 4.639134 5.127088 6.090071 4.152197 35 H 6.467910 4.914771 5.738793 4.964285 6.611811 36 H 6.227142 5.795777 4.332666 6.438159 6.693797 37 H 7.058857 4.631906 5.945071 5.367163 7.667886 38 H 3.715589 5.722800 5.170645 5.697109 3.195329 39 H 4.744201 7.351219 3.363799 7.536754 4.391414 40 H 5.151631 8.522770 2.161253 10.026003 6.467441 41 H 5.860325 9.479754 2.144802 9.930573 5.691245 42 H 1.078899 6.967610 5.245205 8.240036 3.158162 43 H 7.634047 1.078096 9.840846 2.947877 8.501108 44 H 3.144448 8.517770 6.397519 8.554778 1.079271 45 H 8.984881 2.724921 11.380979 2.165736 9.417609 46 H 7.507157 4.060656 8.986232 2.149696 7.189408 47 H 10.741080 5.062389 13.257437 3.409689 10.795130 48 H 9.557108 5.906521 11.286521 3.410329 8.932513 26 27 28 29 30 26 C 0.000000 27 C 2.414655 0.000000 28 C 1.385533 2.789669 0.000000 29 C 2.789725 1.387172 2.427029 0.000000 30 C 2.415238 2.415134 1.404536 1.402773 0.000000 31 C 3.720659 3.721380 2.454742 2.453979 1.427943 32 H 6.814576 6.164707 8.087216 7.546349 8.415026 33 H 5.754303 5.048389 6.867710 6.286469 7.104967 34 H 7.094185 6.585444 8.322571 7.892714 8.683661 35 H 6.313855 4.752107 7.260032 5.945703 7.108888 36 H 7.738500 6.417315 8.806561 7.666610 8.782286 37 H 6.543794 5.551512 7.643164 6.809627 7.766054 38 H 7.006171 5.392302 7.875010 6.474657 7.649451 39 H 8.917408 7.177864 9.823657 8.269434 9.541546 40 H 11.178077 10.322496 12.428193 11.662172 12.657950 41 H 11.304006 9.624213 12.260027 10.723838 12.002608 42 H 9.182099 8.610714 10.309114 9.802533 10.599364 43 H 2.913346 4.327114 4.249573 5.325341 5.300396 44 H 9.633491 8.271820 10.357931 9.099630 10.118006 45 H 1.082573 3.403617 2.126861 3.872167 3.387818 46 H 3.393881 1.081402 3.871059 2.141793 3.395559 47 H 2.144238 3.872384 1.082717 3.408705 2.159618 48 H 3.872585 2.146184 3.408893 1.082862 2.157788 31 32 33 34 35 31 C 0.000000 32 H 9.816137 0.000000 33 H 8.423867 3.260763 0.000000 34 H 10.046018 2.640351 1.772085 0.000000 35 H 8.351771 3.058999 4.293255 4.782174 0.000000 36 H 10.065628 2.489788 4.736824 4.558567 1.773127 37 H 9.076262 2.465317 4.861288 4.902204 1.770967 38 H 8.820892 4.056144 2.615443 3.477975 3.518099 39 H 10.700315 4.331669 4.559878 4.597177 3.581063 40 H 14.021832 4.506726 6.170003 4.676792 6.451272 41 H 13.161120 5.810047 6.624614 6.130594 5.569920 42 H 11.873286 4.964271 3.581177 2.551306 6.894929 43 H 6.633262 5.138743 4.704422 5.418468 5.967511 44 H 11.102006 7.042490 4.769471 5.203480 7.218104 45 H 4.579696 6.842249 5.919170 7.081750 6.784140 46 H 4.593090 5.613245 4.607066 6.119875 3.881328 47 H 2.678739 8.957851 7.732206 9.139359 8.282293 48 H 2.677692 8.077533 6.798454 8.435523 6.149485 36 37 38 39 40 36 H 0.000000 37 H 1.768239 0.000000 38 H 4.028724 4.841056 0.000000 39 H 3.206428 4.741862 2.456046 0.000000 40 H 4.944975 6.144854 6.103688 4.947635 0.000000 41 H 4.542737 6.304873 4.809558 2.485921 4.298716 42 H 6.480076 7.229646 4.540240 5.392228 4.781162 43 H 6.823844 5.586110 6.719004 8.409674 9.352921 44 H 7.393127 8.423926 3.724993 4.800252 7.299135 45 H 8.048992 6.771895 7.504050 9.399967 11.193399 46 H 5.588018 4.925901 4.524447 6.184002 9.595952 47 H 9.791431 8.563140 8.888328 10.870333 13.314191 48 H 7.910137 7.208844 6.584506 8.263493 12.022235 41 42 43 44 45 41 H 0.000000 42 H 6.296748 0.000000 43 H 10.520288 7.626847 0.000000 44 H 5.995620 4.171906 9.319905 0.000000 45 H 11.719769 9.180022 2.246244 10.059299 0.000000 46 H 8.626164 8.111954 4.808285 7.584101 4.299143 47 H 13.300369 11.089054 4.690899 11.250789 2.445696 48 H 10.689914 10.241246 6.346150 9.118038 4.955009 46 47 48 46 H 0.000000 47 H 4.953775 0.000000 48 H 2.469545 4.304636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701095 0.0615994 0.0586764 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 3073.0091412594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.16D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-96486.chk" B after Tr= 0.000007 0.000033 -0.000182 Rot= 1.000000 0.000487 0.000111 0.000052 Ang= 0.06 deg. B after Tr= 0.002719 -0.004413 0.013149 Rot= 0.999990 0.004355 -0.001060 0.000029 Ang= 0.51 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1641 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1651 1447. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483071 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000021217 -0.000000951 -0.000032840 2 9 0.000018901 0.000003238 -0.000004423 3 9 -0.000017578 -0.000011728 0.000005759 4 8 0.000040433 -0.000033005 0.000025936 5 7 -0.000064140 -0.000073426 0.000086444 6 7 0.000013283 0.000007552 -0.000014065 7 7 -0.000039121 0.000119931 0.000036462 8 7 0.000010349 -0.000000778 -0.000089559 9 7 0.000105903 -0.000020673 -0.000043363 10 6 -0.000032612 0.000060926 -0.000037625 11 6 0.000005009 -0.000075519 -0.000010559 12 6 -0.000030816 0.000008967 0.000034029 13 6 -0.000000927 -0.000000311 -0.000039503 14 6 0.000030833 0.000027429 -0.000048519 15 6 -0.000009469 -0.000008862 0.000044484 16 6 -0.000007184 -0.000008014 0.000030559 17 6 0.000025445 -0.000009045 0.000023397 18 6 -0.000056511 -0.000030364 -0.000033544 19 6 0.000036118 -0.000000436 -0.000016016 20 6 0.000002509 0.000001903 0.000019841 21 6 0.000073235 -0.000074373 0.000030970 22 6 0.000067454 0.000012789 0.000038654 23 6 -0.000016955 0.000008528 -0.000009188 24 6 0.000032341 0.000031149 -0.000032579 25 6 -0.000001484 0.000059765 -0.000040208 26 6 0.000016670 -0.000008744 0.000003453 27 6 -0.000032469 -0.000013768 0.000021527 28 6 0.000024319 0.000005148 -0.000032818 29 6 0.000029528 -0.000000259 0.000011413 30 6 -0.000024804 -0.000051508 0.000028141 31 6 -0.000094960 0.000075375 0.000044948 32 1 -0.000028118 0.000028169 0.000005737 33 1 0.000012901 -0.000028886 -0.000034684 34 1 0.000012311 -0.000005984 0.000015766 35 1 0.000003216 0.000008277 0.000010399 36 1 -0.000009923 -0.000003869 0.000002844 37 1 -0.000005312 0.000000493 0.000015731 38 1 -0.000029029 0.000009665 -0.000003390 39 1 0.000016907 0.000006385 0.000009313 40 1 -0.000022865 0.000001338 -0.000020744 41 1 -0.000014601 -0.000004345 0.000006347 42 1 0.000011190 -0.000011140 0.000016119 43 1 0.000000923 -0.000010557 -0.000009544 44 1 0.000011850 0.000000261 -0.000015482 45 1 -0.000036858 0.000018393 0.000004901 46 1 -0.000015655 -0.000007856 0.000008024 47 1 0.000007800 0.000001306 -0.000014380 48 1 0.000003180 -0.000002586 0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119931 RMS 0.000033003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105184 RMS 0.000021794 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 18 19 17 22 21 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 20 102 103 105 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98401. Iteration 1 RMS(Cart)= 0.00022317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33066 -0.00002 0.00008 0.00000 0.00008 3.33074 R2 3.25304 0.00004 0.00003 0.00000 0.00003 3.25307 R3 2.57922 0.00000 -0.00000 0.00000 -0.00000 2.57922 R4 2.56418 0.00002 0.00002 0.00000 0.00002 2.56420 R5 2.68159 -0.00002 -0.00003 0.00000 -0.00003 2.68156 R6 1.84165 0.00001 0.00002 0.00000 0.00002 1.84166 R7 2.57210 0.00009 0.00002 0.00000 0.00002 2.57212 R8 2.75871 0.00002 0.00001 0.00000 0.00001 2.75873 R9 2.54238 -0.00007 -0.00002 0.00000 -0.00002 2.54236 R10 2.45169 0.00001 -0.00002 0.00000 -0.00002 2.45168 R11 2.61395 -0.00001 -0.00003 0.00000 -0.00003 2.61391 R12 2.50183 -0.00004 0.00001 0.00000 0.00001 2.50183 R13 2.50609 0.00011 -0.00004 0.00000 -0.00004 2.50605 R14 2.56644 -0.00002 -0.00006 0.00000 -0.00006 2.56639 R15 2.18636 0.00010 -0.00001 0.00000 -0.00001 2.18636 R16 2.97126 0.00002 0.00006 0.00000 0.00006 2.97132 R17 2.93629 0.00001 0.00002 0.00000 0.00002 2.93632 R18 2.91764 -0.00002 -0.00001 0.00000 -0.00001 2.91763 R19 2.90860 -0.00001 -0.00002 0.00000 -0.00002 2.90858 R20 2.85796 0.00001 -0.00002 0.00000 -0.00002 2.85795 R21 2.06205 0.00001 0.00001 0.00000 0.00001 2.06206 R22 2.06022 0.00000 -0.00000 0.00000 -0.00000 2.06022 R23 2.05524 0.00001 0.00001 0.00000 0.00001 2.05525 R24 2.63741 0.00000 0.00001 0.00000 0.00001 2.63742 R25 2.64410 -0.00004 -0.00001 0.00000 -0.00001 2.64408 R26 2.05829 -0.00000 -0.00001 0.00000 -0.00001 2.05828 R27 2.06240 0.00001 0.00001 0.00000 0.00001 2.06241 R28 2.06343 0.00000 0.00001 0.00000 0.00001 2.06344 R29 2.61745 0.00001 -0.00001 0.00000 -0.00001 2.61744 R30 2.63242 0.00003 0.00001 0.00000 0.00001 2.63244 R31 2.04320 0.00001 0.00000 0.00000 0.00000 2.04321 R32 2.59428 0.00001 -0.00000 0.00000 -0.00000 2.59428 R33 2.78551 0.00002 -0.00003 0.00000 -0.00003 2.78548 R34 2.61664 -0.00001 0.00000 0.00000 0.00000 2.61664 R35 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61491 -0.00001 -0.00002 0.00000 -0.00002 2.61489 R37 2.04515 -0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03882 0.00001 0.00001 0.00000 0.00001 2.03883 R39 2.03731 -0.00001 0.00001 0.00000 0.00001 2.03732 R40 2.65641 -0.00000 -0.00004 0.00000 -0.00004 2.65637 R41 2.65464 -0.00005 -0.00002 0.00000 -0.00002 2.65463 R42 2.03953 0.00001 0.00000 0.00000 0.00000 2.03953 R43 2.61828 0.00002 -0.00000 0.00000 -0.00000 2.61827 R44 2.04577 0.00000 0.00002 0.00000 0.00002 2.04578 R45 2.62137 0.00002 -0.00000 0.00000 -0.00000 2.62137 R46 2.04355 0.00001 0.00001 0.00000 0.00001 2.04356 R47 2.65419 -0.00004 -0.00002 0.00000 -0.00002 2.65417 R48 2.04604 -0.00000 0.00001 0.00000 0.00001 2.04604 R49 2.65086 -0.00000 0.00000 0.00000 0.00000 2.65086 R50 2.04631 -0.00000 0.00000 0.00000 0.00000 2.04631 R51 2.69842 0.00002 0.00004 0.00000 0.00004 2.69846 A1 1.55898 0.00001 -0.00001 0.00000 -0.00001 1.55897 A2 1.88896 -0.00002 -0.00001 0.00000 -0.00001 1.88895 A3 2.10563 0.00003 0.00001 0.00000 0.00001 2.10564 A4 1.90582 -0.00005 -0.00003 0.00000 -0.00003 1.90579 A5 2.27172 0.00002 0.00003 0.00000 0.00003 2.27175 A6 1.96559 0.00000 0.00003 0.00000 0.00003 1.96562 A7 1.79787 0.00008 0.00002 0.00000 0.00002 1.79790 A8 1.79861 0.00005 0.00004 0.00000 0.00004 1.79866 A9 1.87124 0.00001 0.00007 0.00000 0.00007 1.87131 A10 1.90243 0.00000 0.00005 0.00000 0.00005 1.90248 A11 1.92507 0.00001 -0.00003 0.00000 -0.00003 1.92504 A12 1.92203 -0.00002 0.00001 0.00000 0.00001 1.92204 A13 1.90863 -0.00002 -0.00006 0.00000 -0.00006 1.90857 A14 1.93346 0.00002 -0.00003 0.00000 -0.00003 1.93342 A15 1.94981 0.00001 -0.00003 0.00000 -0.00003 1.94979 A16 1.98274 0.00000 0.00002 0.00000 0.00002 1.98276 A17 1.85361 -0.00003 -0.00003 0.00000 -0.00003 1.85358 A18 1.92275 -0.00002 -0.00002 0.00000 -0.00002 1.92273 A19 1.88717 0.00002 0.00001 0.00000 0.00001 1.88718 A20 1.86190 0.00002 0.00005 0.00000 0.00005 1.86195 A21 1.96112 0.00004 0.00003 0.00000 0.00003 1.96115 A22 1.88620 0.00001 -0.00002 0.00000 -0.00002 1.88618 A23 1.87161 -0.00001 0.00002 0.00000 0.00002 1.87163 A24 1.89768 -0.00004 0.00002 0.00000 0.00002 1.89771 A25 1.94462 -0.00000 -0.00007 0.00000 -0.00007 1.94455 A26 1.90098 0.00001 0.00001 0.00000 0.00001 1.90099 A27 2.15144 -0.00002 0.00002 0.00000 0.00002 2.15147 A28 2.10919 0.00000 -0.00000 0.00000 -0.00000 2.10919 A29 2.02251 0.00001 -0.00002 0.00000 -0.00002 2.02249 A30 1.93438 -0.00001 -0.00001 0.00000 -0.00001 1.93436 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93252 A32 1.91393 -0.00002 0.00001 0.00000 0.00001 1.91395 A33 1.89908 0.00001 0.00001 0.00000 0.00001 1.89909 A34 1.89498 0.00002 -0.00001 0.00000 -0.00001 1.89496 A35 1.88794 0.00001 0.00000 0.00000 0.00000 1.88795 A36 1.97699 -0.00000 -0.00003 0.00000 -0.00003 1.97696 A37 2.10036 0.00005 0.00003 0.00000 0.00003 2.10039 A38 2.20518 -0.00004 0.00000 0.00000 0.00000 2.20518 A39 2.08515 -0.00002 -0.00002 0.00000 -0.00002 2.08513 A40 2.03244 0.00003 0.00001 0.00000 0.00001 2.03245 A41 2.16559 -0.00002 0.00001 0.00000 0.00001 2.16560 A42 2.13609 -0.00001 -0.00000 0.00000 -0.00000 2.13609 A43 2.06476 -0.00002 0.00003 0.00000 0.00003 2.06479 A44 2.08230 0.00002 -0.00002 0.00000 -0.00002 2.08227 A45 1.99598 0.00002 0.00001 0.00000 0.00001 1.99599 A46 2.08271 0.00001 0.00001 0.00000 0.00001 2.08272 A47 2.20450 -0.00003 -0.00002 0.00000 -0.00002 2.20448 A48 2.04276 0.00002 0.00002 0.00000 0.00002 2.04278 A49 2.11266 0.00002 -0.00001 0.00000 -0.00001 2.11265 A50 2.12776 -0.00004 -0.00001 0.00000 -0.00001 2.12776 A51 2.06385 0.00001 0.00003 0.00000 0.00003 2.06388 A52 2.11852 0.00001 -0.00000 0.00000 -0.00000 2.11852 A53 2.10081 -0.00002 -0.00002 0.00000 -0.00002 2.10078 A54 1.92591 -0.00001 0.00001 0.00000 0.00001 1.92592 A55 2.14712 -0.00001 -0.00006 0.00000 -0.00006 2.14706 A56 2.21014 0.00002 0.00005 0.00000 0.00005 2.21019 A57 1.92718 -0.00003 -0.00001 0.00000 -0.00001 1.92717 A58 2.10137 0.00002 -0.00003 0.00000 -0.00003 2.10134 A59 2.25464 0.00001 0.00003 0.00000 0.00003 2.25467 A60 2.06560 -0.00001 0.00002 0.00000 0.00002 2.06563 A61 2.08202 0.00002 0.00001 0.00000 0.00001 2.08203 A62 2.13556 -0.00002 -0.00004 0.00000 -0.00004 2.13553 A63 2.12176 -0.00001 -0.00004 0.00000 -0.00004 2.12172 A64 2.09418 -0.00001 0.00003 0.00000 0.00003 2.09421 A65 2.06724 0.00002 0.00002 0.00000 0.00002 2.06726 A66 1.99653 -0.00008 -0.00004 0.00000 -0.00004 1.99649 A67 2.12714 0.00002 0.00002 0.00000 0.00002 2.12716 A68 2.15951 0.00006 0.00002 0.00000 0.00002 2.15953 A69 2.11255 -0.00000 -0.00000 0.00000 -0.00000 2.11255 A70 2.10224 -0.00003 -0.00003 0.00000 -0.00003 2.10220 A71 2.06839 0.00003 0.00004 0.00000 0.00004 2.06842 A72 2.11231 -0.00002 -0.00001 0.00000 -0.00001 2.11230 A73 2.07897 -0.00001 -0.00000 0.00000 -0.00000 2.07897 A74 2.09190 0.00003 0.00002 0.00000 0.00002 2.09192 A75 2.09289 -0.00001 0.00000 0.00000 0.00000 2.09289 A76 2.09657 0.00002 0.00001 0.00000 0.00001 2.09657 A77 2.09373 -0.00001 -0.00001 0.00000 -0.00001 2.09372 A78 2.09290 0.00001 0.00000 0.00000 0.00000 2.09291 A79 2.09715 -0.00000 0.00001 0.00000 0.00001 2.09716 A80 2.09313 -0.00001 -0.00002 0.00000 -0.00002 2.09312 A81 2.08847 0.00001 -0.00001 0.00000 -0.00001 2.08846 A82 2.09682 -0.00002 0.00001 0.00000 0.00001 2.09683 A83 2.09790 0.00001 -0.00001 0.00000 -0.00001 2.09789 A84 3.14157 -0.00003 0.00027 0.00000 0.00027 3.14184 A85 3.13993 0.00009 0.00022 0.00000 0.00022 3.14015 D1 0.00922 0.00001 -0.00002 0.00000 -0.00002 0.00920 D2 3.11415 0.00001 0.00008 0.00000 0.00008 3.11423 D3 -0.00492 -0.00001 0.00003 0.00000 0.00003 -0.00489 D4 3.13809 0.00000 -0.00003 0.00000 -0.00003 3.13806 D5 -2.77452 -0.00002 0.00011 0.00000 0.00011 -2.77442 D6 -0.69435 -0.00003 0.00019 0.00000 0.00019 -0.69416 D7 1.43201 0.00000 0.00016 0.00000 0.00016 1.43217 D8 -3.14059 -0.00001 0.00011 0.00000 0.00011 -3.14047 D9 -0.00318 -0.00002 0.00007 0.00000 0.00007 -0.00312 D10 -1.00575 -0.00000 -0.00005 0.00000 -0.00005 -1.00580 D11 1.08804 -0.00003 -0.00001 0.00000 -0.00001 1.08803 D12 3.13492 -0.00002 0.00000 0.00000 0.00000 3.13492 D13 2.14102 0.00001 0.00001 0.00000 0.00001 2.14103 D14 -2.04838 -0.00002 0.00005 0.00000 0.00005 -2.04833 D15 -0.00149 -0.00001 0.00006 0.00000 0.00006 -0.00143 D16 -0.00053 0.00003 -0.00006 0.00000 -0.00006 -0.00059 D17 -3.13718 0.00001 -0.00013 0.00000 -0.00013 -3.13731 D18 3.13634 0.00002 -0.00011 0.00000 -0.00011 3.13624 D19 -0.00030 0.00000 -0.00018 0.00000 -0.00018 -0.00049 D20 -0.01082 -0.00001 -0.00000 0.00000 -0.00000 -0.01083 D21 -3.11313 -0.00001 -0.00011 0.00000 -0.00011 -3.11324 D22 0.00705 -0.00000 0.00003 0.00000 0.00003 0.00707 D23 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D24 0.00598 0.00000 -0.00006 0.00000 -0.00006 0.00592 D25 -3.13880 0.00001 -0.00002 0.00000 -0.00002 -3.13882 D26 0.00390 -0.00002 0.00002 0.00000 0.00002 0.00392 D27 3.14033 -0.00001 0.00010 0.00000 0.00010 3.14043 D28 -0.00632 0.00001 0.00003 0.00000 0.00003 -0.00630 D29 3.13852 0.00001 -0.00001 0.00000 -0.00001 3.13851 D30 -0.92017 0.00001 0.00020 0.00000 0.00020 -0.91996 D31 1.26809 -0.00001 0.00017 0.00000 0.00017 1.26826 D32 -2.97402 -0.00001 0.00022 0.00000 0.00022 -2.97379 D33 -2.98768 0.00002 0.00009 0.00000 0.00009 -2.98759 D34 -0.79943 -0.00000 0.00006 0.00000 0.00006 -0.79937 D35 1.24165 -0.00000 0.00011 0.00000 0.00011 1.24177 D36 1.16706 0.00001 0.00017 0.00000 0.00017 1.16723 D37 -2.92788 -0.00001 0.00014 0.00000 0.00014 -2.92774 D38 -0.88679 -0.00001 0.00019 0.00000 0.00019 -0.88660 D39 1.14076 0.00001 -0.00012 0.00000 -0.00012 1.14065 D40 -0.94635 0.00000 -0.00013 0.00000 -0.00013 -0.94648 D41 -3.04160 0.00002 -0.00011 0.00000 -0.00011 -3.04172 D42 -3.09416 0.00000 0.00001 0.00000 0.00001 -3.09416 D43 1.10191 -0.00000 -0.00001 0.00000 -0.00001 1.10190 D44 -0.99335 0.00002 0.00001 0.00000 0.00001 -0.99334 D45 -0.98050 -0.00001 -0.00009 0.00000 -0.00009 -0.98059 D46 -3.06762 -0.00002 -0.00010 0.00000 -0.00010 -3.06772 D47 1.12032 -0.00000 -0.00008 0.00000 -0.00008 1.12023 D48 -3.10383 -0.00001 0.00003 0.00000 0.00003 -3.10380 D49 0.04733 -0.00001 0.00003 0.00000 0.00003 0.04736 D50 1.12563 -0.00001 -0.00000 0.00000 -0.00000 1.12562 D51 -2.00640 -0.00000 -0.00000 0.00000 -0.00000 -2.00640 D52 -0.99593 0.00001 0.00005 0.00000 0.00005 -0.99588 D53 2.15522 0.00001 0.00005 0.00000 0.00005 2.15528 D54 1.12860 0.00001 0.00008 0.00000 0.00008 1.12868 D55 -0.98064 -0.00000 0.00007 0.00000 0.00007 -0.98057 D56 -3.06267 0.00001 0.00006 0.00000 0.00006 -3.06261 D57 -1.09244 0.00001 0.00008 0.00000 0.00008 -1.09236 D58 3.08151 0.00001 0.00007 0.00000 0.00007 3.08158 D59 0.99948 0.00001 0.00006 0.00000 0.00006 0.99954 D60 -3.12100 -0.00001 0.00003 0.00000 0.00003 -3.12097 D61 1.05295 -0.00001 0.00002 0.00000 0.00002 1.05297 D62 -1.02908 -0.00001 0.00001 0.00000 0.00001 -1.02907 D63 1.92400 -0.00002 -0.00007 0.00000 -0.00007 1.92392 D64 -1.25942 -0.00002 0.00004 0.00000 0.00004 -1.25938 D65 -2.15657 -0.00002 -0.00011 0.00000 -0.00011 -2.15667 D66 0.94320 -0.00002 0.00001 0.00000 0.00001 0.94321 D67 -0.11224 0.00000 -0.00008 0.00000 -0.00008 -0.11232 D68 2.98753 0.00001 0.00004 0.00000 0.00004 2.98756 D69 0.00642 0.00000 0.00002 0.00000 0.00002 0.00644 D70 -3.13582 0.00001 -0.00001 0.00000 -0.00001 -3.13583 D71 3.13889 -0.00000 0.00002 0.00000 0.00002 3.13891 D72 -0.00335 0.00000 -0.00001 0.00000 -0.00001 -0.00336 D73 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D74 0.00323 -0.00000 0.00003 0.00000 0.00003 0.00325 D75 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D76 -3.12948 -0.00000 0.00003 0.00000 0.00003 -3.12945 D77 -3.14058 0.00000 -0.00001 0.00000 -0.00001 -3.14060 D78 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D79 0.00164 -0.00000 0.00002 0.00000 0.00002 0.00166 D80 -3.13953 -0.00000 0.00002 0.00000 0.00002 -3.13952 D81 -0.00106 -0.00000 -0.00001 0.00000 -0.00001 -0.00107 D82 -3.14035 0.00000 -0.00000 0.00000 -0.00000 -3.14035 D83 3.13134 -0.00000 -0.00003 0.00000 -0.00003 3.13131 D84 -0.00794 0.00000 -0.00003 0.00000 -0.00003 -0.00797 D85 0.00010 0.00001 -0.00004 0.00000 -0.00004 0.00007 D86 3.14012 -0.00000 0.00003 0.00000 0.00003 3.14015 D87 -3.14009 0.00000 -0.00002 0.00000 -0.00002 -3.14011 D88 -0.00008 -0.00001 0.00005 0.00000 0.00005 -0.00003 D89 -3.10447 -0.00003 0.00026 0.00000 0.00026 -3.10421 D90 0.03790 -0.00003 0.00027 0.00000 0.00027 0.03817 D91 0.03566 -0.00002 0.00024 0.00000 0.00024 0.03590 D92 -3.10515 -0.00003 0.00025 0.00000 0.00025 -3.10490 D93 -3.14133 -0.00000 0.00002 0.00000 0.00002 -3.14131 D94 0.00057 0.00000 -0.00002 0.00000 -0.00002 0.00055 D95 -0.00016 -0.00000 0.00002 0.00000 0.00002 -0.00014 D96 -3.14145 -0.00000 -0.00002 0.00000 -0.00002 -3.14146 D97 3.14107 0.00000 -0.00002 0.00000 -0.00002 3.14105 D98 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D99 -0.00281 0.00000 -0.00002 0.00000 -0.00002 -0.00283 D100 3.13847 -0.00000 0.00001 0.00000 0.00001 3.13848 D101 -3.13995 -0.00001 0.00001 0.00000 0.00001 -3.13994 D102 0.00465 -0.00002 -0.00001 0.00000 -0.00001 0.00464 D103 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D104 -3.13771 -0.00001 -0.00002 0.00000 -0.00002 -3.13773 D105 3.14036 0.00001 0.00000 0.00000 0.00000 3.14036 D106 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D107 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D108 3.14132 -0.00000 0.00001 0.00000 0.00001 3.14132 D109 -0.00060 0.00000 -0.00001 0.00000 -0.00001 -0.00061 D110 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D111 3.13804 0.00001 0.00001 0.00000 0.00001 3.13805 D112 -0.00231 0.00001 0.00002 0.00000 0.00002 -0.00229 D113 -0.00018 -0.00000 -0.00001 0.00000 -0.00001 -0.00019 D114 -3.14103 -0.00000 -0.00002 0.00000 -0.00002 -3.14104 D115 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14120 D116 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00035 D117 -0.00008 -0.00000 0.00001 0.00000 0.00001 -0.00007 D118 3.14112 -0.00000 0.00001 0.00000 0.00001 3.14113 D119 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D120 -0.00172 0.00000 -0.00000 0.00000 -0.00000 -0.00172 D121 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D122 -3.14073 0.00000 -0.00000 0.00000 -0.00000 -3.14073 D123 3.14131 0.00000 0.00001 0.00000 0.00001 3.14132 D124 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.907869D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7625 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7214 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3649 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3569 -DE/DX = 0.0 ! ! R5 R(4,10) 1.419 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0001 ! ! R8 R(5,12) 1.4598 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3454 -DE/DX = -0.0001 ! ! R10 R(6,15) 1.2974 -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) 1.3262 -DE/DX = 0.0001 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.157 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.5723 -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) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.474 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3847 -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) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0826 -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) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3231 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2293 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6438 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1957 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.16 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6201 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0106 -DE/DX = 0.0001 ! ! A8 A(21,8,25) 103.053 -DE/DX = 0.0001 ! ! A9 A(4,10,11) 107.2139 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0012 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.2983 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1242 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3565 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7789 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7161 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.6024 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.204 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1654 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.127 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6789 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3638 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0713 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2352 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7293 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4182 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9184 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2687 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8479 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8813 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8316 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7249 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6604 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8091 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5742 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1713 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2731 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3417 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3473 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4704 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4505 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0791 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3891 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.302 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3069 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.361 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3304 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3086 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0415 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0466 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.9119 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2499 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3825 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3675 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3468 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0211 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6314 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4193 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.3995 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1811 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3503 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2909 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3588 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5681 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9876 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4442 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3927 -DE/DX = -0.0001 ! ! A67 A(7,25,44) 121.876 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.731 -DE/DX = 0.0001 ! ! A69 A(24,26,28) 121.0405 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4494 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5099 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0267 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1163 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.857 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9137 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1245 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9617 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9145 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1578 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9277 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6603 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1389 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2007 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9985 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9049 -DE/DX = 0.0001 ! ! D1 D(22,1,15,6) 0.5283 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.4274 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2818 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7994 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.9685 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.7833 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.0479 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9423 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1824 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6255 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.34 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.6177 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6713 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.3633 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.0856 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0305 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.747 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.6992 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) -0.0173 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.6201 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.3689 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.4037 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6704 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3425 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8399 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2237 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9275 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3623 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8239 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7216 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.6561 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3985 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1816 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.804 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.1415 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8674 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7549 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8095 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.3609 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.2219 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2711 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2825 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1346 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.9146 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.1786 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.7614 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.1894 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.8362 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7118 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4937 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9583 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.0628 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4852 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6642 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1863 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.478 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5921 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5575 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2658 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8199 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3296 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.962 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.2369 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.1593 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.5623 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.0415 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.4311 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.1726 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3681 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.669 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8452 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1919 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6635 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1849 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1727 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3058 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9422 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.082 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0938 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8819 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.061 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9287 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4125 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4552 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.006 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9156 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9139 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0043 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.8731 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.1716 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.0432 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.912 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9848 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0328 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0092 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9917 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9699 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0478 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.161 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8213 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.906 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.2666 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0499 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7775 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9292 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0593 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0274 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9841 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0343 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9631 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7964 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1324 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0103 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9676 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9781 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0208 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0044 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9727 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9245 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0984 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0265 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9506 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9839 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748010 -1.717551 2.548181 2 9 0 -3.579160 -1.149190 1.747266 3 9 0 -7.063135 -1.194716 -1.395136 4 8 0 -0.921001 0.299802 -1.308797 5 7 0 -2.138596 2.079573 0.709602 6 7 0 1.560840 -1.012185 0.216147 7 7 0 -1.825083 2.806568 -0.397544 8 7 0 -3.446706 3.838339 0.780623 9 7 0 8.715800 0.916508 -1.607796 10 6 0 -1.588804 -0.202882 -0.162058 11 6 0 -0.888824 -1.555567 0.228418 12 6 0 -1.449820 0.824533 0.995292 13 6 0 -3.075476 -0.469730 -0.482007 14 6 0 -0.812461 -2.522912 -0.966337 15 6 0 0.482243 -1.373339 0.840161 16 6 0 -3.992486 -0.926804 0.465642 17 6 0 -3.578688 -0.270296 -1.772259 18 6 0 2.666615 -0.969439 1.046079 19 6 0 -5.327605 -1.177888 0.195627 20 6 0 -4.912155 -0.507424 -2.098044 21 6 0 -3.106953 2.713514 1.395477 22 6 0 2.411265 -1.321405 2.348230 23 6 0 -5.759850 -0.957513 -1.101253 24 6 0 3.971703 -0.569065 0.490024 25 6 0 -2.638941 3.847193 -0.311110 26 6 0 5.134234 -0.551874 1.280125 27 6 0 4.074100 -0.191852 -0.859281 28 6 0 6.355115 -0.171755 0.746590 29 6 0 5.291079 0.190121 -1.404537 30 6 0 6.442974 0.203346 -0.604077 31 6 0 7.698666 0.596499 -1.158775 32 1 0 -1.515883 -2.012520 0.995676 33 1 0 -0.392335 1.045035 1.142543 34 1 0 -1.861423 0.435127 1.923619 35 1 0 -0.177436 -2.117546 -1.752961 36 1 0 -1.806388 -2.708520 -1.377136 37 1 0 -0.395176 -3.477689 -0.639892 38 1 0 -1.094987 1.256886 -1.367824 39 1 0 -2.899158 0.072545 -2.540199 40 1 0 -5.996627 -1.530007 0.969303 41 1 0 -5.283842 -0.348726 -3.101995 42 1 0 -3.521312 2.332508 2.315892 43 1 0 3.088559 -1.371841 3.185499 44 1 0 -2.644228 4.629877 -1.054214 45 1 0 5.093168 -0.839793 2.322900 46 1 0 3.186621 -0.201368 -1.477116 47 1 0 7.241337 -0.164503 1.368549 48 1 0 5.353812 0.478738 -2.446340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437217 0.000000 3 F 8.765677 4.691998 0.000000 4 O 4.661715 4.301733 6.321935 0.000000 5 N 5.111850 3.684681 6.277099 2.953651 0.000000 6 N 2.568388 5.364950 8.775107 3.194729 4.846471 7 N 5.980448 4.829598 6.666532 2.816313 1.361097 8 N 7.182466 5.082066 6.568419 4.823495 2.193048 9 N 9.364620 12.910832 15.920970 9.661142 11.159793 10 C 3.885913 2.915910 5.698466 1.419036 2.504328 11 C 2.843724 3.116079 6.394393 2.409660 3.873979 12 C 3.701907 2.999189 6.426571 2.421532 1.459847 13 C 5.035687 2.384328 4.154616 2.432597 2.965909 14 C 3.928805 4.111615 6.404601 2.845484 5.074472 15 C 1.762512 4.167502 7.871543 3.063742 4.336870 16 C 5.237800 1.364864 3.600439 3.753294 3.540441 17 C 6.283396 3.627604 3.624658 2.757374 3.708825 18 C 2.548927 6.287581 10.033859 4.475198 5.700854 19 C 6.537495 2.337834 2.354331 4.885184 4.587482 20 C 7.422215 4.120091 2.364988 4.147751 4.718904 21 C 5.985298 3.907328 6.221990 4.232905 1.345370 22 C 1.721433 6.022957 10.187890 5.206357 5.912105 23 C 7.499884 3.592521 1.356903 5.003836 5.061281 24 C 3.993399 7.676766 11.212178 5.284812 6.663277 25 C 7.114306 5.484958 6.794810 4.065793 2.101590 26 C 4.712296 8.746327 12.503843 6.640311 7.755260 27 C 5.000144 8.141436 11.195128 5.039328 6.798409 28 C 6.088912 10.032275 13.626550 7.575542 8.787091 29 C 6.316856 9.508352 12.431592 6.213786 7.952338 30 C 6.786692 10.382742 13.601299 7.398247 8.881966 31 C 8.210236 11.776326 14.871957 8.626076 10.122354 32 H 2.760885 2.359521 6.095638 3.318330 4.149076 33 H 3.302739 3.916142 7.480366 2.616089 2.075363 34 H 3.439947 2.343455 6.381876 3.369157 2.062732 35 H 4.417722 4.976045 6.956473 2.567828 5.246538 36 H 4.786970 3.916136 5.470404 3.136651 5.233609 37 H 3.816906 4.610660 7.088303 3.872127 5.978612 38 H 5.251572 4.654471 6.452123 0.974559 2.466096 39 H 6.511366 4.509700 4.500647 2.341176 3.894588 40 H 6.929513 2.567955 2.615422 5.856613 5.289698 41 H 8.377435 5.202117 2.606713 4.761359 5.506131 42 H 5.889316 3.528300 6.225556 4.902232 2.134490 43 H 2.450278 6.824702 11.138693 6.250572 6.735389 44 H 8.048253 6.489993 7.319075 4.667320 3.141777 45 H 4.438650 8.696916 12.717133 7.117452 7.963909 46 H 4.944558 7.554522 10.298105 4.141505 6.192121 47 H 6.779881 10.871806 14.605383 8.602762 9.667121 48 H 7.140192 10.001723 12.573228 6.379600 8.286061 6 7 8 9 10 6 N 0.000000 7 N 5.140425 0.000000 8 N 6.994407 2.254394 0.000000 9 N 7.631519 10.777164 12.734528 0.000000 10 C 3.273876 3.027882 4.546638 10.465566 0.000000 11 C 2.509237 4.505179 5.995158 10.086210 1.572324 12 C 3.611741 2.451383 3.621694 10.494016 1.553820 13 C 4.719863 3.507812 4.504609 11.925739 1.543946 14 C 3.051741 5.454566 7.103284 10.150312 2.575289 15 C 1.297381 4.932271 6.527004 8.889733 2.581405 16 C 5.559583 4.402362 4.806629 13.007593 2.587616 17 C 5.560477 3.798955 4.838958 12.352732 2.560651 18 C 1.383240 6.042982 7.781896 6.869679 4.489521 19 C 6.890468 5.338108 5.389113 14.312793 3.880362 20 C 6.892744 4.837794 5.414787 13.710911 3.858167 21 C 6.087687 2.206077 1.326164 12.329898 3.638138 22 C 2.316165 6.521203 7.962172 7.772101 4.853163 23 C 7.438483 5.490528 5.647326 14.605238 4.341564 24 C 2.466501 6.766492 8.633798 5.395760 5.610575 25 C 6.444355 1.323909 1.358103 11.798324 4.186658 26 C 3.756738 7.907326 9.651736 4.829477 6.884833 27 C 2.854114 6.633558 8.688743 4.830540 5.705675 28 C 4.896199 8.780381 10.590454 3.507176 7.995778 29 C 4.241090 7.648503 9.717681 3.506803 7.002214 30 C 5.097599 8.670651 10.627151 2.584916 8.054182 31 C 6.492394 9.806410 11.768182 1.156974 9.374943 32 H 3.327846 5.025961 6.164973 10.956487 2.149525 33 H 2.984167 2.743653 4.154843 9.515199 2.165829 34 H 4.089261 3.318562 3.924464 11.161553 2.198050 35 H 2.849703 5.366451 7.251189 9.397670 2.861620 36 H 4.093205 5.601441 7.085756 11.131508 2.793202 37 H 3.261520 6.449439 8.053197 10.161481 3.518159 38 H 3.835500 1.968755 4.100038 9.819623 1.956693 39 H 5.354032 3.635861 5.050631 11.682847 2.729183 40 H 7.612535 6.170570 5.946161 15.135468 4.740268 41 H 7.635438 5.406750 5.998442 14.135892 4.724173 42 H 6.436161 3.234913 2.151777 12.928546 4.037700 43 H 3.358621 7.378427 8.697074 7.738092 5.869440 44 H 7.150474 2.103965 2.153400 11.964356 5.026472 45 H 4.116488 8.280035 9.858651 5.626582 7.157474 46 H 2.483491 5.943933 8.088118 5.642565 4.953188 47 H 5.857870 9.702903 11.428152 3.493030 8.961898 48 H 4.868092 7.820031 9.957375 3.492530 7.340468 11 12 13 14 15 11 C 0.000000 12 C 2.562751 0.000000 13 C 2.542675 2.549566 0.000000 14 C 1.539164 3.931870 3.093764 0.000000 15 C 1.512370 2.930457 3.901539 2.502241 0.000000 16 C 3.175584 3.132549 1.395659 3.835451 4.512523 17 C 3.590264 3.659244 1.399195 3.657295 4.953040 18 C 3.695032 4.490652 5.962916 4.308951 2.230923 19 C 4.454940 4.436932 2.456167 4.852399 5.848757 20 C 4.764265 4.830176 2.446709 4.706426 6.203418 21 C 4.950472 2.544501 3.695805 6.185711 5.467456 22 C 3.929253 4.619900 6.232169 4.777278 2.449101 23 C 5.084543 5.113467 2.797724 5.190890 6.550246 24 C 4.966523 5.620528 7.114595 5.369053 3.598025 25 C 5.704719 3.501023 4.342302 6.659098 6.190410 26 C 6.196024 6.732413 8.397095 6.655431 4.744406 27 C 5.260554 5.914911 7.164915 5.415144 4.145534 28 C 7.393111 7.872195 9.514951 7.735386 5.995263 29 C 6.626098 7.183410 8.443087 6.693711 5.532448 30 C 7.585650 8.077131 9.542999 7.759191 6.332619 31 C 8.961064 9.401425 10.847903 9.066809 7.742917 32 H 1.091190 2.837823 2.645011 2.145879 2.103627 33 H 2.800939 1.090219 3.483234 4.165828 2.589374 34 H 2.789717 1.087587 2.842487 4.266399 3.152333 35 H 2.178934 4.222284 3.567809 1.089200 2.777282 36 H 2.179226 4.270599 2.724706 1.091374 3.454988 37 H 2.166150 4.721782 4.031967 1.091921 2.718218 38 H 3.240430 2.428405 2.772763 3.811547 3.779013 39 H 3.789120 3.894324 2.135721 3.683442 4.995126 40 H 5.161319 5.120350 3.429812 5.622112 6.482051 41 H 5.644847 5.732715 3.428682 5.411227 7.059615 42 H 5.138548 2.882542 3.984915 6.456470 5.651508 43 H 4.959603 5.497086 7.229090 5.812113 3.506208 44 H 6.556395 4.484164 5.149698 7.384138 7.028662 45 H 6.378356 6.880641 8.644721 6.966234 4.872763 46 H 4.620818 5.353677 6.346348 4.652217 3.749260 47 H 8.326732 8.755211 10.485912 8.710766 6.886641 48 H 7.089656 7.632418 8.706957 7.015927 6.161449 16 17 18 19 20 16 C 0.000000 17 C 2.368636 0.000000 18 C 6.684486 6.887354 0.000000 19 C 1.385097 2.784782 8.042031 0.000000 20 C 2.755750 1.393018 8.218073 2.425500 0.000000 21 C 3.860139 4.377237 6.857136 4.638312 5.083098 22 C 6.686395 7.345938 1.372836 8.033954 8.606068 23 C 2.362134 2.383272 8.695774 1.384665 1.383749 24 C 7.972257 7.887687 1.474026 9.323866 9.253369 25 C 5.022596 4.468981 7.293204 5.721637 5.227171 26 C 9.170658 9.236414 2.513619 10.536513 10.599242 27 C 8.207642 7.707454 2.493202 9.511948 9.076723 28 C 10.378915 10.248646 3.785634 11.738901 11.625661 29 C 9.535705 8.889318 3.773316 10.825360 10.250537 30 C 10.550846 10.100628 4.284778 11.878293 11.475020 31 C 11.901354 11.327242 5.712712 13.216149 12.693844 32 H 2.755591 3.866779 4.310898 3.983204 4.834365 33 H 4.160220 4.514312 3.663958 5.494991 5.774106 34 H 2.919244 4.135957 4.821411 4.195497 5.135090 35 H 4.571069 3.870558 4.152276 5.586071 5.012898 36 H 3.368882 3.040083 5.376256 4.149143 3.874316 37 H 4.546412 4.658795 4.302137 5.506000 5.599266 38 H 4.065169 2.943573 4.993306 5.127139 4.268112 39 H 3.350991 1.081217 6.702608 3.865964 2.141032 40 H 2.152698 3.866454 8.681698 1.081736 3.410334 41 H 3.837944 2.163770 8.988970 3.400549 1.082245 42 H 3.777373 4.846738 7.127813 4.481194 5.429779 43 H 7.598478 8.381226 2.217449 8.933575 9.626758 44 H 5.916458 5.039891 7.998039 6.518646 5.711824 45 H 9.273947 9.607068 2.745039 10.641058 10.943569 46 H 7.472627 6.772095 2.688281 8.731764 8.128308 47 H 11.295801 11.267156 4.656178 12.664162 12.642872 48 H 9.889816 8.989159 4.638452 11.127311 10.319103 21 22 23 24 25 21 C 0.000000 22 C 6.902104 0.000000 23 C 5.171843 8.876850 0.000000 24 C 7.855097 2.540455 9.868444 0.000000 25 C 2.101596 7.700070 5.783562 7.990355 0.000000 26 C 8.865282 3.024497 11.158699 1.405714 9.072269 27 C 8.067999 3.785371 9.866679 1.404777 7.853617 28 C 9.913453 4.409183 12.280240 2.429883 9.907760 29 C 9.205136 4.966014 11.114499 2.430324 8.800851 30 C 10.074734 5.224524 12.267994 2.810845 9.790026 31 C 11.303422 6.628276 13.548059 4.238788 10.869759 32 H 5.002674 4.210645 4.849887 5.696740 6.107797 33 H 3.196396 3.861851 6.152644 4.698503 3.874588 34 H 2.649778 4.639134 5.127088 6.090071 4.152197 35 H 6.467910 4.914771 5.738793 4.964285 6.611811 36 H 6.227142 5.795777 4.332666 6.438159 6.693797 37 H 7.058857 4.631906 5.945071 5.367163 7.667886 38 H 3.715589 5.722800 5.170645 5.697109 3.195329 39 H 4.744201 7.351219 3.363799 7.536754 4.391414 40 H 5.151631 8.522770 2.161253 10.026003 6.467441 41 H 5.860325 9.479754 2.144802 9.930573 5.691245 42 H 1.078899 6.967610 5.245205 8.240036 3.158162 43 H 7.634047 1.078096 9.840846 2.947877 8.501108 44 H 3.144448 8.517770 6.397519 8.554778 1.079271 45 H 8.984881 2.724921 11.380979 2.165736 9.417609 46 H 7.507157 4.060656 8.986232 2.149696 7.189408 47 H 10.741080 5.062389 13.257437 3.409689 10.795130 48 H 9.557108 5.906521 11.286521 3.410329 8.932513 26 27 28 29 30 26 C 0.000000 27 C 2.414655 0.000000 28 C 1.385533 2.789669 0.000000 29 C 2.789725 1.387172 2.427029 0.000000 30 C 2.415238 2.415134 1.404536 1.402773 0.000000 31 C 3.720659 3.721380 2.454742 2.453979 1.427943 32 H 6.814576 6.164707 8.087216 7.546349 8.415026 33 H 5.754303 5.048389 6.867710 6.286469 7.104967 34 H 7.094185 6.585444 8.322571 7.892714 8.683661 35 H 6.313855 4.752107 7.260032 5.945703 7.108888 36 H 7.738500 6.417315 8.806561 7.666610 8.782286 37 H 6.543794 5.551512 7.643164 6.809627 7.766054 38 H 7.006171 5.392302 7.875010 6.474657 7.649451 39 H 8.917408 7.177864 9.823657 8.269434 9.541546 40 H 11.178077 10.322496 12.428193 11.662172 12.657950 41 H 11.304006 9.624213 12.260027 10.723838 12.002608 42 H 9.182099 8.610714 10.309114 9.802533 10.599364 43 H 2.913346 4.327114 4.249573 5.325341 5.300396 44 H 9.633491 8.271820 10.357931 9.099630 10.118006 45 H 1.082573 3.403617 2.126861 3.872167 3.387818 46 H 3.393881 1.081402 3.871059 2.141793 3.395559 47 H 2.144238 3.872384 1.082717 3.408705 2.159618 48 H 3.872585 2.146184 3.408893 1.082862 2.157788 31 32 33 34 35 31 C 0.000000 32 H 9.816137 0.000000 33 H 8.423867 3.260763 0.000000 34 H 10.046018 2.640351 1.772085 0.000000 35 H 8.351771 3.058999 4.293255 4.782174 0.000000 36 H 10.065628 2.489788 4.736824 4.558567 1.773127 37 H 9.076262 2.465317 4.861288 4.902204 1.770967 38 H 8.820892 4.056144 2.615443 3.477975 3.518099 39 H 10.700315 4.331669 4.559878 4.597177 3.581063 40 H 14.021832 4.506726 6.170003 4.676792 6.451272 41 H 13.161120 5.810047 6.624614 6.130594 5.569920 42 H 11.873286 4.964271 3.581177 2.551306 6.894929 43 H 6.633262 5.138743 4.704422 5.418468 5.967511 44 H 11.102006 7.042490 4.769471 5.203480 7.218104 45 H 4.579696 6.842249 5.919170 7.081750 6.784140 46 H 4.593090 5.613245 4.607066 6.119875 3.881328 47 H 2.678739 8.957851 7.732206 9.139359 8.282293 48 H 2.677692 8.077533 6.798454 8.435523 6.149485 36 37 38 39 40 36 H 0.000000 37 H 1.768239 0.000000 38 H 4.028724 4.841056 0.000000 39 H 3.206428 4.741862 2.456046 0.000000 40 H 4.944975 6.144854 6.103688 4.947635 0.000000 41 H 4.542737 6.304873 4.809558 2.485921 4.298716 42 H 6.480076 7.229646 4.540240 5.392228 4.781162 43 H 6.823844 5.586110 6.719004 8.409674 9.352921 44 H 7.393127 8.423926 3.724993 4.800252 7.299135 45 H 8.048992 6.771895 7.504050 9.399967 11.193399 46 H 5.588018 4.925901 4.524447 6.184002 9.595952 47 H 9.791431 8.563140 8.888328 10.870333 13.314191 48 H 7.910137 7.208844 6.584506 8.263493 12.022235 41 42 43 44 45 41 H 0.000000 42 H 6.296748 0.000000 43 H 10.520288 7.626847 0.000000 44 H 5.995620 4.171906 9.319905 0.000000 45 H 11.719769 9.180022 2.246244 10.059299 0.000000 46 H 8.626164 8.111954 4.808285 7.584101 4.299143 47 H 13.300369 11.089054 4.690899 11.250789 2.445696 48 H 10.689914 10.241246 6.346150 9.118038 4.955009 46 47 48 46 H 0.000000 47 H 4.953775 0.000000 48 H 2.469545 4.304636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701095 0.0615994 0.0586764 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89740 -24.71219 -24.70698 -19.13436 -14.42259 Alpha occ. eigenvalues -- -14.36187 -14.32879 -14.32833 -14.32618 -10.28532 Alpha occ. eigenvalues -- -10.28132 -10.27347 -10.25745 -10.25530 -10.23967 Alpha occ. eigenvalues -- -10.23863 -10.23007 -10.22938 -10.22839 -10.21803 Alpha occ. eigenvalues -- -10.21578 -10.21171 -10.20878 -10.20636 -10.20566 Alpha occ. eigenvalues -- -10.20281 -10.20124 -10.19857 -10.19609 -10.19468 Alpha occ. eigenvalues -- -10.16905 -7.98364 -5.94622 -5.94258 -5.94006 Alpha occ. eigenvalues -- -1.24964 -1.24493 -1.10499 -1.04841 -0.98563 Alpha occ. eigenvalues -- -0.93042 -0.92762 -0.89343 -0.88990 -0.86729 Alpha occ. eigenvalues -- -0.83555 -0.81680 -0.81038 -0.78498 -0.77862 Alpha occ. eigenvalues -- -0.77599 -0.75786 -0.73959 -0.68505 -0.66957 Alpha occ. eigenvalues -- -0.65294 -0.65106 -0.65043 -0.63868 -0.62057 Alpha occ. eigenvalues -- -0.61426 -0.59997 -0.58242 -0.57236 -0.55944 Alpha occ. eigenvalues -- -0.55418 -0.54781 -0.53591 -0.52783 -0.51312 Alpha occ. eigenvalues -- -0.50965 -0.49921 -0.49155 -0.48820 -0.48390 Alpha occ. eigenvalues -- -0.47766 -0.47020 -0.46487 -0.46064 -0.45346 Alpha occ. eigenvalues -- -0.45203 -0.44782 -0.44572 -0.44188 -0.43826 Alpha occ. eigenvalues -- -0.42624 -0.41572 -0.41418 -0.40793 -0.40192 Alpha occ. eigenvalues -- -0.39321 -0.38982 -0.38421 -0.38220 -0.37905 Alpha occ. eigenvalues -- -0.37641 -0.37473 -0.37151 -0.36601 -0.36071 Alpha occ. eigenvalues -- -0.35176 -0.34099 -0.31810 -0.30877 -0.30718 Alpha occ. eigenvalues -- -0.30472 -0.29599 -0.29045 -0.28642 -0.28251 Alpha occ. eigenvalues -- -0.27883 -0.26671 -0.24054 Alpha virt. eigenvalues -- -0.07966 -0.04784 -0.03761 -0.03198 -0.02606 Alpha virt. eigenvalues -- -0.02431 -0.01092 -0.00963 -0.00039 0.00317 Alpha virt. eigenvalues -- 0.00721 0.00758 0.01189 0.01327 0.01417 Alpha virt. eigenvalues -- 0.01681 0.02224 0.02407 0.02537 0.02655 Alpha virt. eigenvalues -- 0.03190 0.03300 0.03987 0.04393 0.04567 Alpha virt. eigenvalues -- 0.04759 0.05018 0.05141 0.05293 0.05958 Alpha virt. eigenvalues -- 0.06362 0.06748 0.06830 0.07345 0.07531 Alpha virt. eigenvalues -- 0.07639 0.07754 0.08194 0.08526 0.08857 Alpha virt. eigenvalues -- 0.09095 0.09310 0.09561 0.09812 0.10432 Alpha virt. eigenvalues -- 0.10532 0.10591 0.10787 0.11119 0.11283 Alpha virt. eigenvalues -- 0.11476 0.11713 0.11863 0.11998 0.12227 Alpha virt. eigenvalues -- 0.12492 0.12571 0.12604 0.12766 0.12858 Alpha virt. eigenvalues -- 0.12979 0.13155 0.13308 0.13646 0.13828 Alpha virt. eigenvalues -- 0.13846 0.14038 0.14354 0.14530 0.14667 Alpha virt. eigenvalues -- 0.14951 0.15201 0.15418 0.15652 0.15785 Alpha virt. eigenvalues -- 0.16038 0.16315 0.16498 0.16693 0.16814 Alpha virt. eigenvalues -- 0.16842 0.17275 0.17406 0.17605 0.17787 Alpha virt. eigenvalues -- 0.17970 0.18156 0.18392 0.18669 0.19070 Alpha virt. eigenvalues -- 0.19219 0.19318 0.19607 0.19716 0.19805 Alpha virt. eigenvalues -- 0.20410 0.20563 0.20799 0.20947 0.21219 Alpha virt. eigenvalues -- 0.21504 0.21609 0.22225 0.22519 0.22620 Alpha virt. eigenvalues -- 0.22764 0.22935 0.23156 0.23343 0.23689 Alpha virt. eigenvalues -- 0.23964 0.24065 0.24189 0.24523 0.24603 Alpha virt. eigenvalues -- 0.24742 0.25194 0.25605 0.25784 0.25831 Alpha virt. eigenvalues -- 0.26084 0.26277 0.26392 0.26452 0.26890 Alpha virt. eigenvalues -- 0.27068 0.27192 0.27536 0.27735 0.27969 Alpha virt. eigenvalues -- 0.28080 0.28242 0.28450 0.28832 0.29179 Alpha virt. eigenvalues -- 0.29363 0.29648 0.29751 0.30251 0.30480 Alpha virt. eigenvalues -- 0.30673 0.30865 0.31087 0.31394 0.31578 Alpha virt. eigenvalues -- 0.31940 0.32212 0.32558 0.32793 0.33048 Alpha virt. eigenvalues -- 0.33267 0.33605 0.33906 0.34476 0.34536 Alpha virt. eigenvalues -- 0.34919 0.35026 0.35296 0.35948 0.36151 Alpha virt. eigenvalues -- 0.36482 0.36584 0.36780 0.36989 0.37324 Alpha virt. eigenvalues -- 0.38124 0.38207 0.38779 0.39181 0.39443 Alpha virt. eigenvalues -- 0.40143 0.40272 0.40658 0.40907 0.41452 Alpha virt. eigenvalues -- 0.41564 0.41915 0.42256 0.42989 0.43228 Alpha virt. eigenvalues -- 0.43627 0.43833 0.44398 0.44528 0.44944 Alpha virt. eigenvalues -- 0.45080 0.45766 0.46684 0.46878 0.47358 Alpha virt. eigenvalues -- 0.47734 0.48022 0.48357 0.49966 0.50046 Alpha virt. eigenvalues -- 0.50514 0.51077 0.51800 0.52756 0.53777 Alpha virt. eigenvalues -- 0.54119 0.54658 0.55375 0.55689 0.56135 Alpha virt. eigenvalues -- 0.56673 0.57142 0.57504 0.58005 0.58313 Alpha virt. eigenvalues -- 0.58693 0.59186 0.59727 0.59943 0.60218 Alpha virt. eigenvalues -- 0.60694 0.61135 0.61754 0.62067 0.62494 Alpha virt. eigenvalues -- 0.63211 0.63325 0.63648 0.63865 0.64110 Alpha virt. eigenvalues -- 0.64508 0.64609 0.65532 0.65661 0.66005 Alpha virt. eigenvalues -- 0.66484 0.67272 0.67957 0.68239 0.68898 Alpha virt. eigenvalues -- 0.69074 0.69320 0.69865 0.70386 0.70482 Alpha virt. eigenvalues -- 0.70942 0.71416 0.71984 0.72352 0.72639 Alpha virt. eigenvalues -- 0.73041 0.73241 0.74094 0.74310 0.75213 Alpha virt. eigenvalues -- 0.75502 0.75903 0.76386 0.76610 0.77261 Alpha virt. eigenvalues -- 0.77545 0.77668 0.78384 0.78670 0.78865 Alpha virt. eigenvalues -- 0.79403 0.80173 0.80575 0.80835 0.81718 Alpha virt. eigenvalues -- 0.82490 0.82667 0.83041 0.83672 0.84610 Alpha virt. eigenvalues -- 0.84702 0.86584 0.86605 0.87348 0.87578 Alpha virt. eigenvalues -- 0.88040 0.88287 0.88630 0.89435 0.89500 Alpha virt. eigenvalues -- 0.89764 0.90134 0.90261 0.90977 0.91554 Alpha virt. eigenvalues -- 0.91915 0.92005 0.92814 0.93327 0.93719 Alpha virt. eigenvalues -- 0.94320 0.94592 0.95266 0.95666 0.95971 Alpha virt. eigenvalues -- 0.96581 0.97134 0.97634 0.97921 0.98215 Alpha virt. eigenvalues -- 0.98600 0.99444 0.99758 1.00730 1.01186 Alpha virt. eigenvalues -- 1.01509 1.01912 1.02665 1.03405 1.03484 Alpha virt. eigenvalues -- 1.04037 1.04921 1.05652 1.05865 1.05971 Alpha virt. eigenvalues -- 1.06402 1.06764 1.07044 1.08053 1.08678 Alpha virt. eigenvalues -- 1.09469 1.10317 1.10519 1.11708 1.12525 Alpha virt. eigenvalues -- 1.13223 1.13965 1.14601 1.15731 1.16618 Alpha virt. eigenvalues -- 1.17653 1.17765 1.18198 1.19152 1.21079 Alpha virt. eigenvalues -- 1.21520 1.23634 1.23862 1.25476 1.27310 Alpha virt. eigenvalues -- 1.27447 1.28073 1.29490 1.29825 1.30289 Alpha virt. eigenvalues -- 1.30721 1.31740 1.32403 1.33800 1.34539 Alpha virt. eigenvalues -- 1.35346 1.36823 1.37579 1.37827 1.39266 Alpha virt. eigenvalues -- 1.39883 1.41409 1.43444 1.44147 1.44322 Alpha virt. eigenvalues -- 1.45105 1.45818 1.46781 1.47603 1.48476 Alpha virt. eigenvalues -- 1.49362 1.49715 1.50100 1.50601 1.51028 Alpha virt. eigenvalues -- 1.51847 1.51924 1.51961 1.52522 1.53068 Alpha virt. eigenvalues -- 1.54168 1.54909 1.55128 1.55557 1.56016 Alpha virt. eigenvalues -- 1.56702 1.57447 1.58260 1.58952 1.59663 Alpha virt. eigenvalues -- 1.60098 1.60642 1.61258 1.61729 1.62214 Alpha virt. eigenvalues -- 1.63063 1.63589 1.65067 1.65509 1.66839 Alpha virt. eigenvalues -- 1.67288 1.67972 1.68291 1.68454 1.68716 Alpha virt. eigenvalues -- 1.69778 1.69922 1.70868 1.71767 1.72454 Alpha virt. eigenvalues -- 1.73231 1.73948 1.74144 1.74661 1.75480 Alpha virt. eigenvalues -- 1.75661 1.76044 1.76237 1.77683 1.78353 Alpha virt. eigenvalues -- 1.78982 1.79420 1.80629 1.81274 1.81827 Alpha virt. eigenvalues -- 1.83010 1.83593 1.84528 1.85915 1.87813 Alpha virt. eigenvalues -- 1.88227 1.89303 1.89407 1.89878 1.90865 Alpha virt. eigenvalues -- 1.91272 1.92195 1.93126 1.93582 1.94392 Alpha virt. eigenvalues -- 1.94967 1.95571 1.95799 1.96108 1.96810 Alpha virt. eigenvalues -- 1.97475 1.98363 1.98771 1.99346 1.99544 Alpha virt. eigenvalues -- 2.00048 2.01297 2.01731 2.03523 2.04734 Alpha virt. eigenvalues -- 2.05068 2.06306 2.07217 2.08037 2.08218 Alpha virt. eigenvalues -- 2.09083 2.09165 2.09763 2.10379 2.11731 Alpha virt. eigenvalues -- 2.12130 2.12570 2.13849 2.14448 2.15212 Alpha virt. eigenvalues -- 2.16522 2.17418 2.19723 2.21191 2.21332 Alpha virt. eigenvalues -- 2.22701 2.23690 2.24849 2.27117 2.28515 Alpha virt. eigenvalues -- 2.29188 2.31352 2.31750 2.32391 2.33402 Alpha virt. eigenvalues -- 2.34285 2.35239 2.35507 2.36223 2.38211 Alpha virt. eigenvalues -- 2.39728 2.41096 2.43460 2.43699 2.44572 Alpha virt. eigenvalues -- 2.45056 2.45688 2.46270 2.46870 2.47540 Alpha virt. eigenvalues -- 2.49510 2.51803 2.52887 2.55113 2.55771 Alpha virt. eigenvalues -- 2.58342 2.59354 2.60006 2.60257 2.60960 Alpha virt. eigenvalues -- 2.62131 2.62293 2.63109 2.63639 2.64282 Alpha virt. eigenvalues -- 2.65633 2.66495 2.67481 2.68606 2.69200 Alpha virt. eigenvalues -- 2.70101 2.71230 2.71335 2.71553 2.72479 Alpha virt. eigenvalues -- 2.72765 2.73638 2.74345 2.74945 2.75819 Alpha virt. eigenvalues -- 2.76433 2.76829 2.77909 2.78964 2.79504 Alpha virt. eigenvalues -- 2.79919 2.80456 2.81247 2.81709 2.82393 Alpha virt. eigenvalues -- 2.82636 2.84084 2.84633 2.85083 2.86120 Alpha virt. eigenvalues -- 2.86497 2.87212 2.88733 2.89823 2.90472 Alpha virt. eigenvalues -- 2.91186 2.91560 2.92598 2.93271 2.95233 Alpha virt. eigenvalues -- 2.95455 2.96037 2.97536 2.97861 2.98249 Alpha virt. eigenvalues -- 2.98892 3.01308 3.02750 3.03924 3.05478 Alpha virt. eigenvalues -- 3.06154 3.07609 3.08335 3.09091 3.10158 Alpha virt. eigenvalues -- 3.11765 3.13057 3.13929 3.14559 3.15473 Alpha virt. eigenvalues -- 3.17217 3.18850 3.19670 3.20361 3.20701 Alpha virt. eigenvalues -- 3.22874 3.25763 3.26296 3.27407 3.29916 Alpha virt. eigenvalues -- 3.33603 3.35489 3.37112 3.39503 3.42943 Alpha virt. eigenvalues -- 3.43448 3.47471 3.50249 3.51981 3.53761 Alpha virt. eigenvalues -- 3.54623 3.55937 3.57271 3.58080 3.61430 Alpha virt. eigenvalues -- 3.63689 3.67467 3.68818 3.71293 3.74299 Alpha virt. eigenvalues -- 3.77297 3.78127 3.78893 3.81423 3.82128 Alpha virt. eigenvalues -- 3.82831 3.84467 3.84651 3.89091 3.90982 Alpha virt. eigenvalues -- 3.91905 3.92590 3.93860 3.95356 3.96645 Alpha virt. eigenvalues -- 3.97253 3.99266 4.00294 4.01639 4.03231 Alpha virt. eigenvalues -- 4.04996 4.06178 4.07897 4.10228 4.11134 Alpha virt. eigenvalues -- 4.12461 4.15688 4.16657 4.19474 4.20618 Alpha virt. eigenvalues -- 4.23837 4.27976 4.33581 4.47107 4.47862 Alpha virt. eigenvalues -- 4.58922 4.60874 4.66255 4.80351 4.81404 Alpha virt. eigenvalues -- 4.82563 4.85719 4.87778 5.07475 5.09599 Alpha virt. eigenvalues -- 5.23622 5.42890 5.49861 5.71459 6.32235 Alpha virt. eigenvalues -- 6.39069 6.43134 6.51932 6.70640 6.80199 Alpha virt. eigenvalues -- 8.06935 17.31394 17.52284 17.54791 23.55651 Alpha virt. eigenvalues -- 23.58837 23.75839 23.77304 23.86051 23.86650 Alpha virt. eigenvalues -- 23.88975 23.90003 23.92464 23.93061 23.93943 Alpha virt. eigenvalues -- 23.94159 23.97461 24.00759 24.01062 24.05974 Alpha virt. eigenvalues -- 24.08484 24.08559 24.09668 24.16221 24.16964 Alpha virt. eigenvalues -- 24.45203 35.47987 35.52660 35.66076 35.67708 Alpha virt. eigenvalues -- 35.88155 50.00656 66.78764 66.82775 189.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.789738 -0.006065 0.000016 -0.000259 -0.056290 0.511979 2 F -0.006065 8.992041 -0.000826 -0.000119 0.013542 -0.000614 3 F 0.000016 -0.000826 9.166306 -0.000002 -0.000021 0.000000 4 O -0.000259 -0.000119 -0.000002 7.865535 0.033424 0.006114 5 N -0.056290 0.013542 -0.000021 0.033424 7.859840 -0.019876 6 N 0.511979 -0.000614 0.000000 0.006114 -0.019876 7.132301 7 N -0.013708 -0.003367 -0.000071 0.057787 0.230363 -0.006731 8 N -0.000159 0.000086 0.000029 -0.000609 0.036423 -0.000475 9 N 0.000035 -0.000000 0.000000 -0.000000 -0.000000 -0.000008 10 C -0.512977 -0.080740 0.002638 0.667729 -0.669907 -0.199166 11 C 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27 C 0.009611 0.004097 0.001098 0.000060 -0.000009 0.000175 28 C -0.000353 -0.000359 -0.000057 -0.000001 -0.000000 -0.000024 29 C 0.004731 0.000998 0.000961 0.000012 -0.000005 0.000036 30 C 0.000803 0.001200 -0.000024 0.000000 0.000001 -0.000019 31 C 0.000245 0.000096 -0.000002 0.000000 0.000000 -0.000003 32 H -0.011813 -0.008026 -0.000670 -0.002975 0.001841 0.001974 33 H -0.002598 -0.000283 0.002783 -0.000071 -0.000430 -0.001984 34 H 0.001248 0.005553 -0.002832 -0.000280 0.001138 -0.017531 35 H -0.026374 0.003951 -0.003867 -0.000026 0.000508 0.000034 36 H -0.041578 -0.003815 0.002079 -0.000989 -0.003199 -0.000353 37 H 0.553951 -0.001158 0.001285 0.000231 0.000160 -0.000040 38 H -0.001158 0.428898 -0.009036 -0.000000 0.000754 0.000581 39 H 0.001285 -0.009036 0.490088 0.002237 -0.018651 0.000652 40 H 0.000231 -0.000000 0.002237 0.487967 -0.001941 -0.000357 41 H 0.000160 0.000754 -0.018651 -0.001941 0.486947 -0.000313 42 H -0.000040 0.000581 0.000652 -0.000357 -0.000313 0.470347 43 H -0.000919 -0.000027 -0.000021 -0.000012 0.000001 -0.000047 44 H 0.000018 -0.001066 0.000057 0.000011 -0.000098 0.000254 45 H 0.000183 0.000049 0.000006 0.000000 -0.000000 0.000006 46 H 0.002087 -0.004290 0.000458 -0.000002 -0.000032 0.000032 47 H -0.000016 -0.000020 0.000000 0.000000 0.000000 -0.000000 48 H -0.000112 0.000125 -0.000007 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.131280 -0.000032 0.041078 0.017093 -0.001990 -0.000935 2 F -0.000035 0.000028 0.000000 -0.000022 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000272 -0.000978 0.000053 0.001726 -0.000002 -0.000107 5 N -0.000958 0.000124 -0.000097 -0.001144 0.000003 -0.000034 6 N -0.008842 0.000097 0.002807 0.039610 -0.000171 -0.001634 7 N 0.000116 -0.064597 0.000050 -0.001124 -0.000003 0.000010 8 N 0.000007 -0.066668 -0.000003 -0.000020 0.000000 -0.000000 9 N 0.000027 -0.000000 -0.000759 -0.001092 0.001964 0.002910 10 C 0.001951 0.019608 0.004900 0.013930 -0.000248 -0.000243 11 C -0.021885 0.001673 0.001505 -0.012337 -0.000018 0.001536 12 C -0.002271 -0.012265 -0.001475 -0.000109 0.000113 -0.000214 13 C 0.004626 0.001323 0.000146 -0.007057 -0.000005 0.000136 14 C 0.003575 0.000546 -0.000641 -0.000406 0.000042 0.000808 15 C 0.145632 -0.000306 -0.041420 -0.009056 0.002624 -0.003115 16 C 0.000092 -0.002410 -0.000008 -0.006461 0.000001 0.000114 17 C -0.001806 -0.003782 0.000144 0.006533 -0.000007 -0.000292 18 C -0.176465 0.000305 0.006778 -0.035322 -0.007750 0.001019 19 C -0.000633 0.000291 0.000010 -0.000110 0.000001 0.000008 20 C -0.000154 -0.002386 -0.000006 0.001527 -0.000000 -0.000059 21 C -0.000764 0.026041 0.000025 0.000028 0.000000 0.000005 22 C 0.571160 -0.000014 -0.068456 0.007850 0.023502 0.001700 23 C 0.000069 -0.000129 -0.000002 -0.000051 -0.000000 -0.000002 24 C -0.030561 0.000145 -0.033881 -0.207190 0.057164 0.087702 25 C 0.000064 0.436639 0.000004 0.000150 0.000001 0.000000 26 C 0.002218 0.000017 0.388247 -0.032607 -0.005660 0.030065 27 C -0.067333 -0.000098 0.014069 0.422518 0.010763 0.015097 28 C -0.028321 0.000008 0.095403 -0.041481 0.231619 0.057967 29 C -0.008608 -0.000087 -0.045053 0.214079 0.082174 0.220649 30 C -0.003798 -0.000006 -0.033312 -0.060919 0.029139 0.000106 31 C -0.000552 0.000001 0.052808 0.064321 -0.135178 -0.126472 32 H 0.000198 -0.000204 0.000124 -0.001921 0.000030 0.000122 33 H -0.001321 -0.000346 -0.001069 -0.004270 0.000031 -0.000071 34 H 0.002318 0.000401 -0.000242 -0.000484 0.000009 0.000023 35 H -0.000248 -0.000020 0.000186 -0.004457 -0.000040 0.000438 36 H 0.000255 0.000048 -0.000054 -0.000574 0.000002 0.000051 37 H -0.000919 0.000018 0.000183 0.002087 -0.000016 -0.000112 38 H -0.000027 -0.001066 0.000049 -0.004290 -0.000020 0.000125 39 H -0.000021 0.000057 0.000006 0.000458 0.000000 -0.000007 40 H -0.000012 0.000011 0.000000 -0.000002 0.000000 0.000000 41 H 0.000001 -0.000098 -0.000000 -0.000032 0.000000 0.000000 42 H -0.000047 0.000254 0.000006 0.000032 -0.000000 0.000000 43 H 0.425895 0.000000 -0.023837 0.000778 0.004931 -0.000199 44 H 0.000000 0.463370 -0.000000 0.000012 0.000000 0.000001 45 H -0.023837 -0.000000 0.576013 -0.006591 -0.034161 0.003667 46 H 0.000778 0.000012 -0.006591 0.533957 0.003774 -0.031322 47 H 0.004931 0.000000 -0.034161 0.003774 0.499971 -0.004169 48 H -0.000199 0.000001 0.003667 -0.031322 -0.004169 0.502089 Mulliken charges: 1 1 S -0.137523 2 F -0.119032 3 F -0.181002 4 O -0.188806 5 N 0.188188 6 N 0.314403 7 N -0.168171 8 N -0.215390 9 N -0.250536 10 C 1.032377 11 C 0.026547 12 C -1.162271 13 C 0.813602 14 C -0.896707 15 C 0.298528 16 C -1.316739 17 C 0.032503 18 C -0.150094 19 C 0.295048 20 C -0.181681 21 C -0.010625 22 C -0.110843 23 C -0.811040 24 C 1.092638 25 C -0.090187 26 C -0.508588 27 C -0.227151 28 C -0.739351 29 C -0.743579 30 C 2.052599 31 C -1.831250 32 H 0.257423 33 H 0.326588 34 H 0.256967 35 H 0.190036 36 H 0.147686 37 H 0.172652 38 H 0.332463 39 H 0.215184 40 H 0.267233 41 H 0.245657 42 H 0.203497 43 H 0.347258 44 H 0.204475 45 H 0.102806 46 H 0.139987 47 H 0.241581 48 H 0.242640 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.137523 2 F -0.119032 3 F -0.181002 4 O 0.143657 5 N 0.188188 6 N 0.314403 7 N -0.168171 8 N -0.215390 9 N -0.250536 10 C 1.032377 11 C 0.283970 12 C -0.578716 13 C 0.813602 14 C -0.386333 15 C 0.298528 16 C -1.316739 17 C 0.247688 18 C -0.150094 19 C 0.562281 20 C 0.063976 21 C 0.192872 22 C 0.236415 23 C -0.811040 24 C 1.092638 25 C 0.114288 26 C -0.405782 27 C -0.087164 28 C -0.497770 29 C -0.500939 30 C 2.052599 31 C -1.831250 Electronic spatial extent (au): = 17696.9546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3683 Y= -3.7272 Z= 5.7263 Tot= 8.6892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -269.7469 YY= -196.9542 ZZ= -170.7498 XY= -5.5161 XZ= 27.5119 YZ= -6.6100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2633 YY= 15.5294 ZZ= 41.7338 XY= -5.5161 XZ= 27.5119 YZ= -6.6100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -651.2164 YYY= -1.9552 ZZZ= -35.1548 XYY= 19.6532 XXY= -142.3622 XXZ= 247.6176 XZZ= -24.1854 YZZ= 14.3208 YYZ= -39.5825 XYZ= 30.3827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28016.9150 YYYY= -3242.9862 ZZZZ= -1988.7459 XXXY= -830.5065 XXXZ= 1732.2013 YYYX= 402.1612 YYYZ= -22.5972 ZZZX= 49.4747 ZZZY= 117.8861 XXYY= -4145.9089 XXZZ= -3558.4307 YYZZ= -864.9564 XXYZ= 58.5452 YYXZ= 72.3571 ZZXY= -53.7176 N-N= 3.073009141259D+03 E-N=-1.035383662962D+04 KE= 1.789679303858D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\22-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.7480095218,-1.71755066 72,2.5481812779\F,-3.5791597068,-1.1491897979,1.747266133\F,-7.0631354 242,-1.1947157848,-1.3951357491\O,-0.9210008047,0.2998023095,-1.308796 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7,-1.4664036,2.2529063\Quadrupole=-42.573829,11.5457408,31.0280881,-4. 1010554,20.4544466,-4.9143522\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 6 days 15 hours 53 minutes 11.4 seconds. Elapsed time: 1 days 16 hours 0 minutes 45.7 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 53 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 22 11:51:35 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-96486.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7480095218,-1.7175506672,2.5481812779 F,0,-3.5791597068,-1.1491897979,1.747266133 F,0,-7.0631354242,-1.1947157848,-1.3951357491 O,0,-0.9210008047,0.2998023095,-1.3087967279 N,0,-2.1385960908,2.0795725242,0.7096016698 N,0,1.5608397845,-1.0121845817,0.2161467751 N,0,-1.8250834791,2.8065679804,-0.397544467 N,0,-3.4467064662,3.8383393222,0.7806227621 N,0,8.7158001411,0.9165075336,-1.6077961988 C,0,-1.5888041902,-0.2028815932,-0.1620577232 C,0,-0.8888240737,-1.5555672823,0.2284176516 C,0,-1.449820137,0.824533315,0.9952918218 C,0,-3.0754764691,-0.4697298664,-0.4820070855 C,0,-0.8124606797,-2.5229121357,-0.9663368289 C,0,0.4822432284,-1.3733393421,0.8401607682 C,0,-3.9924860236,-0.926804279,0.4656422437 C,0,-3.5786879877,-0.270296036,-1.7722593778 C,0,2.6666148041,-0.9694392607,1.0460792248 C,0,-5.3276049783,-1.1778877852,0.1956267237 C,0,-4.9121549314,-0.5074237031,-2.0980444726 C,0,-3.1069531549,2.7135136012,1.3954770284 C,0,2.411265459,-1.3214047403,2.3482296379 C,0,-5.7598497271,-0.9575132507,-1.1012525659 C,0,3.9717034993,-0.5690649986,0.4900238557 C,0,-2.6389409903,3.8471926408,-0.3111103101 C,0,5.1342336728,-0.551873573,1.2801250611 C,0,4.074100364,-0.1918517746,-0.8592810024 C,0,6.3551148046,-0.1717547999,0.7465899275 C,0,5.2910794005,0.1901210857,-1.4045366102 C,0,6.4429735301,0.2033462604,-0.6040767696 C,0,7.6986658371,0.596499266,-1.1587746414 H,0,-1.515882806,-2.0125204521,0.995676304 H,0,-0.3923350431,1.0450350892,1.1425425873 H,0,-1.8614227052,0.4351272732,1.9236192203 H,0,-0.1774356092,-2.1175456026,-1.7529606876 H,0,-1.8063876365,-2.7085196253,-1.3771360931 H,0,-0.3951759958,-3.4776892888,-0.6398923812 H,0,-1.0949869982,1.2568860388,-1.3678238803 H,0,-2.8991583313,0.072544743,-2.5401987105 H,0,-5.9966267612,-1.530006931,0.9693033753 H,0,-5.2838423693,-0.3487256954,-3.1019951786 H,0,-3.5213116251,2.3325080999,2.3158922084 H,0,3.0885587384,-1.3718405992,3.1854993718 H,0,-2.6442282009,4.629877489,-1.0542140669 H,0,5.0931681511,-0.8397933325,2.3229003162 H,0,3.1866212914,-0.2013676317,-1.4771160468 H,0,7.2413365423,-0.1645025485,1.3685494424 H,0,5.3538116259,0.4787383875,-2.4463398124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7625 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7214 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3649 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3569 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.419 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9746 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3454 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2974 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) 1.3262 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) 1.5723 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) 1.393 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.474 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3847 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) 1.0781 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) 1.3855 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0826 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) 1.0829 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3231 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.2293 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6438 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1957 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.16 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6201 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0106 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.053 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2139 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0012 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.2983 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1242 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3565 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7789 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.7161 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.6024 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.204 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1654 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.127 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.6789 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3638 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0713 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2352 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7293 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4182 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9184 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2687 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8479 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8813 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.8316 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7249 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6604 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8091 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5742 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1713 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2731 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3417 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3473 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4704 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4505 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0791 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3891 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.302 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.3069 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.361 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3304 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3086 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0415 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0466 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.9119 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2499 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3825 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3675 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3468 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0211 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6314 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4193 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.3995 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1811 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3503 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2909 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3588 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5681 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.9876 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4442 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.3927 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.876 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.731 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0405 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4494 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5099 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0267 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.1163 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.857 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9137 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1245 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9617 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9145 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1578 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9277 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6603 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1389 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2007 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9985 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9049 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5283 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.4274 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2818 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7994 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.9685 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.7833 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 82.0479 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) -179.9423 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1824 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.6255 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.34 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.6177 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.6713 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.3633 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.0856 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0305 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.747 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.6992 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) -0.0173 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.6201 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.3689 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.4037 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6704 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3425 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8399 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2237 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9275 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3623 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8239 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.7216 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.6561 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.3985 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.1816 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.804 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.1415 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8674 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.7549 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.8095 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.3609 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.2219 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.2711 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.2825 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.1346 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.9146 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.1786 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.7614 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.1894 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.8362 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.7118 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4937 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.9583 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -57.0628 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.4852 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6642 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1863 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.478 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.5921 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.5575 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.2658 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8199 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3296 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.962 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.2369 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.1593 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.5623 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 54.0415 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.4311 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.1726 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3681 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.669 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8452 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1919 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6635 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1849 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1727 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3058 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9422 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.082 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0938 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8819 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.061 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9287 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4125 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4552 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.006 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.9156 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9139 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.0043 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.8731 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.1716 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.0432 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.912 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9848 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0328 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0092 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9917 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9699 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0478 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.161 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8213 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.906 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.2666 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.0499 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.7775 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9292 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0593 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0274 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9841 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0343 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9631 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7964 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1324 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0103 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9676 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9781 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0208 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0044 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9727 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9245 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0984 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0265 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9506 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9839 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) 0.0068 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 0.748010 -1.717551 2.548181 2 9 0 -3.579160 -1.149190 1.747266 3 9 0 -7.063135 -1.194716 -1.395136 4 8 0 -0.921001 0.299802 -1.308797 5 7 0 -2.138596 2.079573 0.709602 6 7 0 1.560840 -1.012185 0.216147 7 7 0 -1.825083 2.806568 -0.397544 8 7 0 -3.446706 3.838339 0.780623 9 7 0 8.715800 0.916508 -1.607796 10 6 0 -1.588804 -0.202882 -0.162058 11 6 0 -0.888824 -1.555567 0.228418 12 6 0 -1.449820 0.824533 0.995292 13 6 0 -3.075476 -0.469730 -0.482007 14 6 0 -0.812461 -2.522912 -0.966337 15 6 0 0.482243 -1.373339 0.840161 16 6 0 -3.992486 -0.926804 0.465642 17 6 0 -3.578688 -0.270296 -1.772259 18 6 0 2.666615 -0.969439 1.046079 19 6 0 -5.327605 -1.177888 0.195627 20 6 0 -4.912155 -0.507424 -2.098044 21 6 0 -3.106953 2.713514 1.395477 22 6 0 2.411265 -1.321405 2.348230 23 6 0 -5.759850 -0.957513 -1.101253 24 6 0 3.971703 -0.569065 0.490024 25 6 0 -2.638941 3.847193 -0.311110 26 6 0 5.134234 -0.551874 1.280125 27 6 0 4.074100 -0.191852 -0.859281 28 6 0 6.355115 -0.171755 0.746590 29 6 0 5.291079 0.190121 -1.404537 30 6 0 6.442974 0.203346 -0.604077 31 6 0 7.698666 0.596499 -1.158775 32 1 0 -1.515883 -2.012520 0.995676 33 1 0 -0.392335 1.045035 1.142543 34 1 0 -1.861423 0.435127 1.923619 35 1 0 -0.177436 -2.117546 -1.752961 36 1 0 -1.806388 -2.708520 -1.377136 37 1 0 -0.395176 -3.477689 -0.639892 38 1 0 -1.094987 1.256886 -1.367824 39 1 0 -2.899158 0.072545 -2.540199 40 1 0 -5.996627 -1.530007 0.969303 41 1 0 -5.283842 -0.348726 -3.101995 42 1 0 -3.521312 2.332508 2.315892 43 1 0 3.088559 -1.371841 3.185499 44 1 0 -2.644228 4.629877 -1.054214 45 1 0 5.093168 -0.839793 2.322900 46 1 0 3.186621 -0.201368 -1.477116 47 1 0 7.241337 -0.164503 1.368549 48 1 0 5.353812 0.478738 -2.446340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437217 0.000000 3 F 8.765677 4.691998 0.000000 4 O 4.661715 4.301733 6.321935 0.000000 5 N 5.111850 3.684681 6.277099 2.953651 0.000000 6 N 2.568388 5.364950 8.775107 3.194729 4.846471 7 N 5.980448 4.829598 6.666532 2.816313 1.361097 8 N 7.182466 5.082066 6.568419 4.823495 2.193048 9 N 9.364620 12.910832 15.920970 9.661142 11.159793 10 C 3.885913 2.915910 5.698466 1.419036 2.504328 11 C 2.843724 3.116079 6.394393 2.409660 3.873979 12 C 3.701907 2.999189 6.426571 2.421532 1.459847 13 C 5.035687 2.384328 4.154616 2.432597 2.965909 14 C 3.928805 4.111615 6.404601 2.845484 5.074472 15 C 1.762512 4.167502 7.871543 3.063742 4.336870 16 C 5.237800 1.364864 3.600439 3.753294 3.540441 17 C 6.283396 3.627604 3.624658 2.757374 3.708825 18 C 2.548927 6.287581 10.033859 4.475198 5.700854 19 C 6.537495 2.337834 2.354331 4.885184 4.587482 20 C 7.422215 4.120091 2.364988 4.147751 4.718904 21 C 5.985298 3.907328 6.221990 4.232905 1.345370 22 C 1.721433 6.022957 10.187890 5.206357 5.912105 23 C 7.499884 3.592521 1.356903 5.003836 5.061281 24 C 3.993399 7.676766 11.212178 5.284812 6.663277 25 C 7.114306 5.484958 6.794810 4.065793 2.101590 26 C 4.712296 8.746327 12.503843 6.640311 7.755260 27 C 5.000144 8.141436 11.195128 5.039328 6.798409 28 C 6.088912 10.032275 13.626550 7.575542 8.787091 29 C 6.316856 9.508352 12.431592 6.213786 7.952338 30 C 6.786692 10.382742 13.601299 7.398247 8.881966 31 C 8.210236 11.776326 14.871957 8.626076 10.122354 32 H 2.760885 2.359521 6.095638 3.318330 4.149076 33 H 3.302739 3.916142 7.480366 2.616089 2.075363 34 H 3.439947 2.343455 6.381876 3.369157 2.062732 35 H 4.417722 4.976045 6.956473 2.567828 5.246538 36 H 4.786970 3.916136 5.470404 3.136651 5.233609 37 H 3.816906 4.610660 7.088303 3.872127 5.978612 38 H 5.251572 4.654471 6.452123 0.974559 2.466096 39 H 6.511366 4.509700 4.500647 2.341176 3.894588 40 H 6.929513 2.567955 2.615422 5.856613 5.289698 41 H 8.377435 5.202117 2.606713 4.761359 5.506131 42 H 5.889316 3.528300 6.225556 4.902232 2.134490 43 H 2.450278 6.824702 11.138693 6.250572 6.735389 44 H 8.048253 6.489993 7.319075 4.667320 3.141777 45 H 4.438650 8.696916 12.717133 7.117452 7.963909 46 H 4.944558 7.554522 10.298105 4.141505 6.192121 47 H 6.779881 10.871806 14.605383 8.602762 9.667121 48 H 7.140192 10.001723 12.573228 6.379600 8.286061 6 7 8 9 10 6 N 0.000000 7 N 5.140425 0.000000 8 N 6.994407 2.254394 0.000000 9 N 7.631519 10.777164 12.734528 0.000000 10 C 3.273876 3.027882 4.546638 10.465566 0.000000 11 C 2.509237 4.505179 5.995158 10.086210 1.572324 12 C 3.611741 2.451383 3.621694 10.494016 1.553820 13 C 4.719863 3.507812 4.504609 11.925739 1.543946 14 C 3.051741 5.454566 7.103284 10.150312 2.575289 15 C 1.297381 4.932271 6.527004 8.889733 2.581405 16 C 5.559583 4.402362 4.806629 13.007593 2.587616 17 C 5.560477 3.798955 4.838958 12.352732 2.560651 18 C 1.383240 6.042982 7.781896 6.869679 4.489521 19 C 6.890468 5.338108 5.389113 14.312793 3.880362 20 C 6.892744 4.837794 5.414787 13.710911 3.858167 21 C 6.087687 2.206077 1.326164 12.329898 3.638138 22 C 2.316165 6.521203 7.962172 7.772101 4.853163 23 C 7.438483 5.490528 5.647326 14.605238 4.341564 24 C 2.466501 6.766492 8.633798 5.395760 5.610575 25 C 6.444355 1.323909 1.358103 11.798324 4.186658 26 C 3.756738 7.907326 9.651736 4.829477 6.884833 27 C 2.854114 6.633558 8.688743 4.830540 5.705675 28 C 4.896199 8.780381 10.590454 3.507176 7.995778 29 C 4.241090 7.648503 9.717681 3.506803 7.002214 30 C 5.097599 8.670651 10.627151 2.584916 8.054182 31 C 6.492394 9.806410 11.768182 1.156974 9.374943 32 H 3.327846 5.025961 6.164973 10.956487 2.149525 33 H 2.984167 2.743653 4.154843 9.515199 2.165829 34 H 4.089261 3.318562 3.924464 11.161553 2.198050 35 H 2.849703 5.366451 7.251189 9.397670 2.861620 36 H 4.093205 5.601441 7.085756 11.131508 2.793202 37 H 3.261520 6.449439 8.053197 10.161481 3.518159 38 H 3.835500 1.968755 4.100038 9.819623 1.956693 39 H 5.354032 3.635861 5.050631 11.682847 2.729183 40 H 7.612535 6.170570 5.946161 15.135468 4.740268 41 H 7.635438 5.406750 5.998442 14.135892 4.724173 42 H 6.436161 3.234913 2.151777 12.928546 4.037700 43 H 3.358621 7.378427 8.697074 7.738092 5.869440 44 H 7.150474 2.103965 2.153400 11.964356 5.026472 45 H 4.116488 8.280035 9.858651 5.626582 7.157474 46 H 2.483491 5.943933 8.088118 5.642565 4.953188 47 H 5.857870 9.702903 11.428152 3.493030 8.961898 48 H 4.868092 7.820031 9.957375 3.492530 7.340468 11 12 13 14 15 11 C 0.000000 12 C 2.562751 0.000000 13 C 2.542675 2.549566 0.000000 14 C 1.539164 3.931870 3.093764 0.000000 15 C 1.512370 2.930457 3.901539 2.502241 0.000000 16 C 3.175584 3.132549 1.395659 3.835451 4.512523 17 C 3.590264 3.659244 1.399195 3.657295 4.953040 18 C 3.695032 4.490652 5.962916 4.308951 2.230923 19 C 4.454940 4.436932 2.456167 4.852399 5.848757 20 C 4.764265 4.830176 2.446709 4.706426 6.203418 21 C 4.950472 2.544501 3.695805 6.185711 5.467456 22 C 3.929253 4.619900 6.232169 4.777278 2.449101 23 C 5.084543 5.113467 2.797724 5.190890 6.550246 24 C 4.966523 5.620528 7.114595 5.369053 3.598025 25 C 5.704719 3.501023 4.342302 6.659098 6.190410 26 C 6.196024 6.732413 8.397095 6.655431 4.744406 27 C 5.260554 5.914911 7.164915 5.415144 4.145534 28 C 7.393111 7.872195 9.514951 7.735386 5.995263 29 C 6.626098 7.183410 8.443087 6.693711 5.532448 30 C 7.585650 8.077131 9.542999 7.759191 6.332619 31 C 8.961064 9.401425 10.847903 9.066809 7.742917 32 H 1.091190 2.837823 2.645011 2.145879 2.103627 33 H 2.800939 1.090219 3.483234 4.165828 2.589374 34 H 2.789717 1.087587 2.842487 4.266399 3.152333 35 H 2.178934 4.222284 3.567809 1.089200 2.777282 36 H 2.179226 4.270599 2.724706 1.091374 3.454988 37 H 2.166150 4.721782 4.031967 1.091921 2.718218 38 H 3.240430 2.428405 2.772763 3.811547 3.779013 39 H 3.789120 3.894324 2.135721 3.683442 4.995126 40 H 5.161319 5.120350 3.429812 5.622112 6.482051 41 H 5.644847 5.732715 3.428682 5.411227 7.059615 42 H 5.138548 2.882542 3.984915 6.456470 5.651508 43 H 4.959603 5.497086 7.229090 5.812113 3.506208 44 H 6.556395 4.484164 5.149698 7.384138 7.028662 45 H 6.378356 6.880641 8.644721 6.966234 4.872763 46 H 4.620818 5.353677 6.346348 4.652217 3.749260 47 H 8.326732 8.755211 10.485912 8.710766 6.886641 48 H 7.089656 7.632418 8.706957 7.015927 6.161449 16 17 18 19 20 16 C 0.000000 17 C 2.368636 0.000000 18 C 6.684486 6.887354 0.000000 19 C 1.385097 2.784782 8.042031 0.000000 20 C 2.755750 1.393018 8.218073 2.425500 0.000000 21 C 3.860139 4.377237 6.857136 4.638312 5.083098 22 C 6.686395 7.345938 1.372836 8.033954 8.606068 23 C 2.362134 2.383272 8.695774 1.384665 1.383749 24 C 7.972257 7.887687 1.474026 9.323866 9.253369 25 C 5.022596 4.468981 7.293204 5.721637 5.227171 26 C 9.170658 9.236414 2.513619 10.536513 10.599242 27 C 8.207642 7.707454 2.493202 9.511948 9.076723 28 C 10.378915 10.248646 3.785634 11.738901 11.625661 29 C 9.535705 8.889318 3.773316 10.825360 10.250537 30 C 10.550846 10.100628 4.284778 11.878293 11.475020 31 C 11.901354 11.327242 5.712712 13.216149 12.693844 32 H 2.755591 3.866779 4.310898 3.983204 4.834365 33 H 4.160220 4.514312 3.663958 5.494991 5.774106 34 H 2.919244 4.135957 4.821411 4.195497 5.135090 35 H 4.571069 3.870558 4.152276 5.586071 5.012898 36 H 3.368882 3.040083 5.376256 4.149143 3.874316 37 H 4.546412 4.658795 4.302137 5.506000 5.599266 38 H 4.065169 2.943573 4.993306 5.127139 4.268112 39 H 3.350991 1.081217 6.702608 3.865964 2.141032 40 H 2.152698 3.866454 8.681698 1.081736 3.410334 41 H 3.837944 2.163770 8.988970 3.400549 1.082245 42 H 3.777373 4.846738 7.127813 4.481194 5.429779 43 H 7.598478 8.381226 2.217449 8.933575 9.626758 44 H 5.916458 5.039891 7.998039 6.518646 5.711824 45 H 9.273947 9.607068 2.745039 10.641058 10.943569 46 H 7.472627 6.772095 2.688281 8.731764 8.128308 47 H 11.295801 11.267156 4.656178 12.664162 12.642872 48 H 9.889816 8.989159 4.638452 11.127311 10.319103 21 22 23 24 25 21 C 0.000000 22 C 6.902104 0.000000 23 C 5.171843 8.876850 0.000000 24 C 7.855097 2.540455 9.868444 0.000000 25 C 2.101596 7.700070 5.783562 7.990355 0.000000 26 C 8.865282 3.024497 11.158699 1.405714 9.072269 27 C 8.067999 3.785371 9.866679 1.404777 7.853617 28 C 9.913453 4.409183 12.280240 2.429883 9.907760 29 C 9.205136 4.966014 11.114499 2.430324 8.800851 30 C 10.074734 5.224524 12.267994 2.810845 9.790026 31 C 11.303422 6.628276 13.548059 4.238788 10.869759 32 H 5.002674 4.210645 4.849887 5.696740 6.107797 33 H 3.196396 3.861851 6.152644 4.698503 3.874588 34 H 2.649778 4.639134 5.127088 6.090071 4.152197 35 H 6.467910 4.914771 5.738793 4.964285 6.611811 36 H 6.227142 5.795777 4.332666 6.438159 6.693797 37 H 7.058857 4.631906 5.945071 5.367163 7.667886 38 H 3.715589 5.722800 5.170645 5.697109 3.195329 39 H 4.744201 7.351219 3.363799 7.536754 4.391414 40 H 5.151631 8.522770 2.161253 10.026003 6.467441 41 H 5.860325 9.479754 2.144802 9.930573 5.691245 42 H 1.078899 6.967610 5.245205 8.240036 3.158162 43 H 7.634047 1.078096 9.840846 2.947877 8.501108 44 H 3.144448 8.517770 6.397519 8.554778 1.079271 45 H 8.984881 2.724921 11.380979 2.165736 9.417609 46 H 7.507157 4.060656 8.986232 2.149696 7.189408 47 H 10.741080 5.062389 13.257437 3.409689 10.795130 48 H 9.557108 5.906521 11.286521 3.410329 8.932513 26 27 28 29 30 26 C 0.000000 27 C 2.414655 0.000000 28 C 1.385533 2.789669 0.000000 29 C 2.789725 1.387172 2.427029 0.000000 30 C 2.415238 2.415134 1.404536 1.402773 0.000000 31 C 3.720659 3.721380 2.454742 2.453979 1.427943 32 H 6.814576 6.164707 8.087216 7.546349 8.415026 33 H 5.754303 5.048389 6.867710 6.286469 7.104967 34 H 7.094185 6.585444 8.322571 7.892714 8.683661 35 H 6.313855 4.752107 7.260032 5.945703 7.108888 36 H 7.738500 6.417315 8.806561 7.666610 8.782286 37 H 6.543794 5.551512 7.643164 6.809627 7.766054 38 H 7.006171 5.392302 7.875010 6.474657 7.649451 39 H 8.917408 7.177864 9.823657 8.269434 9.541546 40 H 11.178077 10.322496 12.428193 11.662172 12.657950 41 H 11.304006 9.624213 12.260027 10.723838 12.002608 42 H 9.182099 8.610714 10.309114 9.802533 10.599364 43 H 2.913346 4.327114 4.249573 5.325341 5.300396 44 H 9.633491 8.271820 10.357931 9.099630 10.118006 45 H 1.082573 3.403617 2.126861 3.872167 3.387818 46 H 3.393881 1.081402 3.871059 2.141793 3.395559 47 H 2.144238 3.872384 1.082717 3.408705 2.159618 48 H 3.872585 2.146184 3.408893 1.082862 2.157788 31 32 33 34 35 31 C 0.000000 32 H 9.816137 0.000000 33 H 8.423867 3.260763 0.000000 34 H 10.046018 2.640351 1.772085 0.000000 35 H 8.351771 3.058999 4.293255 4.782174 0.000000 36 H 10.065628 2.489788 4.736824 4.558567 1.773127 37 H 9.076262 2.465317 4.861288 4.902204 1.770967 38 H 8.820892 4.056144 2.615443 3.477975 3.518099 39 H 10.700315 4.331669 4.559878 4.597177 3.581063 40 H 14.021832 4.506726 6.170003 4.676792 6.451272 41 H 13.161120 5.810047 6.624614 6.130594 5.569920 42 H 11.873286 4.964271 3.581177 2.551306 6.894929 43 H 6.633262 5.138743 4.704422 5.418468 5.967511 44 H 11.102006 7.042490 4.769471 5.203480 7.218104 45 H 4.579696 6.842249 5.919170 7.081750 6.784140 46 H 4.593090 5.613245 4.607066 6.119875 3.881328 47 H 2.678739 8.957851 7.732206 9.139359 8.282293 48 H 2.677692 8.077533 6.798454 8.435523 6.149485 36 37 38 39 40 36 H 0.000000 37 H 1.768239 0.000000 38 H 4.028724 4.841056 0.000000 39 H 3.206428 4.741862 2.456046 0.000000 40 H 4.944975 6.144854 6.103688 4.947635 0.000000 41 H 4.542737 6.304873 4.809558 2.485921 4.298716 42 H 6.480076 7.229646 4.540240 5.392228 4.781162 43 H 6.823844 5.586110 6.719004 8.409674 9.352921 44 H 7.393127 8.423926 3.724993 4.800252 7.299135 45 H 8.048992 6.771895 7.504050 9.399967 11.193399 46 H 5.588018 4.925901 4.524447 6.184002 9.595952 47 H 9.791431 8.563140 8.888328 10.870333 13.314191 48 H 7.910137 7.208844 6.584506 8.263493 12.022235 41 42 43 44 45 41 H 0.000000 42 H 6.296748 0.000000 43 H 10.520288 7.626847 0.000000 44 H 5.995620 4.171906 9.319905 0.000000 45 H 11.719769 9.180022 2.246244 10.059299 0.000000 46 H 8.626164 8.111954 4.808285 7.584101 4.299143 47 H 13.300369 11.089054 4.690899 11.250789 2.445696 48 H 10.689914 10.241246 6.346150 9.118038 4.955009 46 47 48 46 H 0.000000 47 H 4.953775 0.000000 48 H 2.469545 4.304636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701095 0.0615994 0.0586764 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 3073.0091412594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.16D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96486.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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1641 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1651 1447. Error on total polarization charges = 0.02177 SCF Done: E(RB3LYP) = -1795.82483071 A.U. after 1 cycles NFock= 1 Conv=0.52D-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 0.16064630D+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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 5.10D+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 1.61D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.23D+00 1.33D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-02 9.89D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.18D-05 4.54D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.05D-07 2.99D-05. 77 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.66D-10 1.35D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.69D-13 7.81D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 2.03D-13 2.07D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 2.14D-13 3.48D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 4.20D-13 3.64D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 7.99D-14 1.38D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.40D-13 2.02D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 8.73D-14 1.44D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 4.49D-14 1.08D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 9.96D-14 2.07D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-14 6.96D-09. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 8.75D-14 1.51D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 2.20D-14 7.75D-09. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 9.41D-14 1.80D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 8.17D-14 1.57D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 1.46D-13 1.71D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 4.03D-14 1.09D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 6.73D-14 1.27D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 1.61D-13 1.74D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 8.13D-14 1.53D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 8.29D-14 1.38D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 1.00D-13 1.60D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 4.76D-14 1.08D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 3.31D-14 9.45D-09. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 5.05D-14 1.13D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 3.42D-14 1.08D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 9.26D-14 1.60D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 3.27D-14 9.09D-09. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 8.97D-14 1.69D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 7.32D-14 1.37D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 3.92D-14 9.39D-09. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-13 1.89D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 7.69D-14 1.38D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 4.69D-14 1.14D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 3.82D-14 9.77D-09. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 5.73D-14 1.22D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.83D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 6.88D-14 1.39D-08. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 5.40D-14 1.03D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 2.79D-14 8.57D-09. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 3.16D-14 7.56D-09. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 4.84D-14 1.13D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 2.78D-14 7.22D-09. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 6.17D-14 1.28D-08. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 6.30D-14 1.59D-08. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-13 1.57D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 9.96D-14 1.52D-08. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 4.80D-14 1.10D-08. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 1.58D-13 1.72D-08. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 5.61D-14 1.34D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 3.29D-14 7.15D-09. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 6.94D-14 1.32D-08. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 5.96D-14 1.13D-08. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 8.15D-14 1.50D-08. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 4.37D-14 9.42D-09. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 4.16D-14 9.39D-09. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 5.25D-14 1.20D-08. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-14 7.48D-09. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 4.66D-14 9.94D-09. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 4.44D-14 1.01D-08. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 8.30D-14 1.43D-08. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 1.31D-14 5.25D-09. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 6.96D-14 1.14D-08. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 6.18D-14 1.43D-08. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 6.09D-14 1.03D-08. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 4.32D-14 1.01D-08. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 6.16D-14 1.19D-08. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-14 5.98D-09. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 4.05D-14 9.07D-09. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-13 1.44D-08. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 7.56D-09. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-13 1.31D-08. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 3.42D-14 1.14D-08. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 3.86D-14 9.53D-09. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 4.59D-14 1.04D-08. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 7.65D-09. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 3.60D-14 1.12D-08. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 2.69D-14 9.11D-09. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 6.04D-14 1.19D-08. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 6.40D-14 1.16D-08. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 5.58D-14 1.18D-08. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 5.50D-14 1.10D-08. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 5.19D-14 9.17D-09. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 5.35D-14 1.04D-08. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 6.94D-09. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 3.25D-14 7.89D-09. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 4.95D-14 1.05D-08. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 2.44D-14 7.06D-09. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 4.54D-14 9.16D-09. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 6.49D-14 1.08D-08. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 7.26D-14 1.17D-08. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 6.59D-14 1.24D-08. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 4.68D-14 9.67D-09. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 7.13D-14 1.14D-08. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-13 1.53D-08. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 5.40D-14 1.15D-08. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 3.27D-14 7.59D-09. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 6.48D-09. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 4.31D-14 9.40D-09. 3 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 5.61D-14 8.92D-09. 3 vectors produced by pass106 Test12= 7.80D-14 1.00D-09 XBig12= 2.86D-14 8.88D-09. 3 vectors produced by pass107 Test12= 7.80D-14 1.00D-09 XBig12= 6.90D-14 1.24D-08. 3 vectors produced by pass108 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 6.71D-09. 3 vectors produced by pass109 Test12= 7.80D-14 1.00D-09 XBig12= 5.23D-14 9.52D-09. 3 vectors produced by pass110 Test12= 7.80D-14 1.00D-09 XBig12= 6.92D-14 1.15D-08. 3 vectors produced by pass111 Test12= 7.80D-14 1.00D-09 XBig12= 3.44D-14 8.17D-09. 3 vectors produced by pass112 Test12= 7.80D-14 1.00D-09 XBig12= 6.59D-14 1.13D-08. 3 vectors produced by pass113 Test12= 7.80D-14 1.00D-09 XBig12= 3.32D-14 7.71D-09. 3 vectors produced by pass114 Test12= 7.80D-14 1.00D-09 XBig12= 3.96D-14 7.94D-09. 3 vectors produced by pass115 Test12= 7.80D-14 1.00D-09 XBig12= 7.84D-14 1.28D-08. 3 vectors produced by pass116 Test12= 7.80D-14 1.00D-09 XBig12= 3.24D-14 7.25D-09. 3 vectors produced by pass117 Test12= 7.80D-14 1.00D-09 XBig12= 5.68D-14 1.03D-08. 3 vectors produced by pass118 Test12= 7.80D-14 1.00D-09 XBig12= 4.84D-14 9.53D-09. 3 vectors produced by pass119 Test12= 7.80D-14 1.00D-09 XBig12= 4.70D-14 1.04D-08. 3 vectors produced by pass120 Test12= 7.80D-14 1.00D-09 XBig12= 5.53D-14 9.48D-09. 3 vectors produced by pass121 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-13 1.45D-08. 3 vectors produced by pass122 Test12= 7.80D-14 1.00D-09 XBig12= 3.79D-14 8.52D-09. 3 vectors produced by pass123 Test12= 7.80D-14 1.00D-09 XBig12= 3.51D-14 8.39D-09. 3 vectors produced by pass124 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D-14 9.09D-09. 3 vectors produced by pass125 Test12= 7.80D-14 1.00D-09 XBig12= 7.98D-14 1.09D-08. 3 vectors produced by pass126 Test12= 7.80D-14 1.00D-09 XBig12= 5.72D-14 1.03D-08. 3 vectors produced by pass127 Test12= 7.80D-14 1.00D-09 XBig12= 3.47D-14 7.43D-09. 3 vectors produced by pass128 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-14 6.78D-09. 3 vectors produced by pass129 Test12= 7.80D-14 1.00D-09 XBig12= 4.97D-14 1.01D-08. 3 vectors produced by pass130 Test12= 7.80D-14 1.00D-09 XBig12= 2.66D-14 7.48D-09. 3 vectors produced by pass131 Test12= 7.80D-14 1.00D-09 XBig12= 2.36D-14 6.80D-09. 3 vectors produced by pass132 Test12= 7.80D-14 1.00D-09 XBig12= 3.43D-14 8.43D-09. 3 vectors produced by pass133 Test12= 7.80D-14 1.00D-09 XBig12= 6.92D-14 1.17D-08. 3 vectors produced by pass134 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D-14 7.00D-09. 3 vectors produced by pass135 Test12= 7.80D-14 1.00D-09 XBig12= 7.32D-14 1.14D-08. 3 vectors produced by pass136 Test12= 7.80D-14 1.00D-09 XBig12= 2.82D-14 6.64D-09. 3 vectors produced by pass137 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D-14 7.02D-09. 3 vectors produced by pass138 Test12= 7.80D-14 1.00D-09 XBig12= 1.46D-14 5.21D-09. 3 vectors produced by pass139 Test12= 7.80D-14 1.00D-09 XBig12= 3.87D-14 1.04D-08. 3 vectors produced by pass140 Test12= 7.80D-14 1.00D-09 XBig12= 4.08D-14 7.68D-09. 3 vectors produced by pass141 Test12= 7.80D-14 1.00D-09 XBig12= 3.31D-14 7.29D-09. 3 vectors produced by pass142 Test12= 7.80D-14 1.00D-09 XBig12= 3.92D-14 9.03D-09. 3 vectors produced by pass143 Test12= 7.80D-14 1.00D-09 XBig12= 1.08D-14 4.49D-09. 3 vectors produced by pass144 Test12= 7.80D-14 1.00D-09 XBig12= 8.30D-14 1.15D-08. 3 vectors produced by pass145 Test12= 7.80D-14 1.00D-09 XBig12= 5.12D-14 1.12D-08. 3 vectors produced by pass146 Test12= 7.80D-14 1.00D-09 XBig12= 4.33D-14 9.15D-09. 3 vectors produced by pass147 Test12= 7.80D-14 1.00D-09 XBig12= 3.98D-14 7.81D-09. 3 vectors produced by pass148 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D-14 5.52D-09. 3 vectors produced by pass149 Test12= 7.80D-14 1.00D-09 XBig12= 4.50D-14 9.84D-09. 3 vectors produced by pass150 Test12= 7.80D-14 1.00D-09 XBig12= 5.32D-14 8.42D-09. 3 vectors produced by pass151 Test12= 7.80D-14 1.00D-09 XBig12= 4.48D-14 8.36D-09. 3 vectors produced by pass152 Test12= 7.80D-14 1.00D-09 XBig12= 2.24D-14 6.92D-09. 3 vectors produced by pass153 Test12= 7.80D-14 1.00D-09 XBig12= 5.82D-14 1.04D-08. 3 vectors produced by pass154 Test12= 7.80D-14 1.00D-09 XBig12= 4.20D-14 1.03D-08. 3 vectors produced by pass155 Test12= 7.80D-14 1.00D-09 XBig12= 6.01D-14 1.19D-08. 3 vectors produced by pass156 Test12= 7.80D-14 1.00D-09 XBig12= 2.91D-14 8.18D-09. 3 vectors produced by pass157 Test12= 7.80D-14 1.00D-09 XBig12= 5.21D-14 9.88D-09. 3 vectors produced by pass158 Test12= 7.80D-14 1.00D-09 XBig12= 1.90D-14 6.14D-09. 3 vectors produced by pass159 Test12= 7.80D-14 1.00D-09 XBig12= 4.60D-14 9.90D-09. 3 vectors produced by pass160 Test12= 7.80D-14 1.00D-09 XBig12= 4.50D-14 8.47D-09. 3 vectors produced by pass161 Test12= 7.80D-14 1.00D-09 XBig12= 5.54D-14 9.70D-09. 3 vectors produced by pass162 Test12= 7.80D-14 1.00D-09 XBig12= 3.20D-14 8.65D-09. 3 vectors produced by pass163 Test12= 7.80D-14 1.00D-09 XBig12= 4.02D-14 8.02D-09. 3 vectors produced by pass164 Test12= 7.80D-14 1.00D-09 XBig12= 6.34D-14 1.03D-08. 3 vectors produced by pass165 Test12= 7.80D-14 1.00D-09 XBig12= 2.10D-14 7.19D-09. 3 vectors produced by pass166 Test12= 7.80D-14 1.00D-09 XBig12= 2.93D-14 7.16D-09. 3 vectors produced by pass167 Test12= 7.80D-14 1.00D-09 XBig12= 5.89D-14 9.15D-09. 3 vectors produced by pass168 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-14 4.87D-09. 3 vectors produced by pass169 Test12= 7.80D-14 1.00D-09 XBig12= 3.17D-14 6.61D-09. 3 vectors produced by pass170 Test12= 7.80D-14 1.00D-09 XBig12= 4.06D-14 8.65D-09. 3 vectors produced by pass171 Test12= 7.80D-14 1.00D-09 XBig12= 3.97D-14 7.76D-09. 3 vectors produced by pass172 Test12= 7.80D-14 1.00D-09 XBig12= 6.46D-14 1.27D-08. 3 vectors produced by pass173 Test12= 7.80D-14 1.00D-09 XBig12= 3.01D-14 6.43D-09. 3 vectors produced by pass174 Test12= 7.80D-14 1.00D-09 XBig12= 4.98D-14 8.74D-09. 3 vectors produced by pass175 Test12= 7.80D-14 1.00D-09 XBig12= 5.69D-14 9.60D-09. 3 vectors produced by pass176 Test12= 7.80D-14 1.00D-09 XBig12= 8.66D-14 1.19D-08. 3 vectors produced by pass177 Test12= 7.80D-14 1.00D-09 XBig12= 2.88D-14 7.68D-09. 3 vectors produced by pass178 Test12= 7.80D-14 1.00D-09 XBig12= 8.79D-14 1.23D-08. 3 vectors produced by pass179 Test12= 7.80D-14 1.00D-09 XBig12= 4.04D-14 7.92D-09. 3 vectors produced by pass180 Test12= 7.80D-14 1.00D-09 XBig12= 3.83D-14 7.85D-09. 3 vectors produced by pass181 Test12= 7.80D-14 1.00D-09 XBig12= 4.02D-14 7.44D-09. 3 vectors produced by pass182 Test12= 7.80D-14 1.00D-09 XBig12= 2.40D-14 6.79D-09. 3 vectors produced by pass183 Test12= 7.80D-14 1.00D-09 XBig12= 4.56D-14 8.16D-09. 3 vectors produced by pass184 Test12= 7.80D-14 1.00D-09 XBig12= 1.86D-14 5.85D-09. 3 vectors produced by pass185 Test12= 7.80D-14 1.00D-09 XBig12= 3.67D-14 7.06D-09. 3 vectors produced by pass186 Test12= 7.80D-14 1.00D-09 XBig12= 9.90D-14 1.22D-08. 3 vectors produced by pass187 Test12= 7.80D-14 1.00D-09 XBig12= 1.73D-14 5.34D-09. 3 vectors produced by pass188 Test12= 7.80D-14 1.00D-09 XBig12= 2.51D-14 7.21D-09. 3 vectors produced by pass189 Test12= 7.80D-14 1.00D-09 XBig12= 5.14D-14 8.44D-09. 3 vectors produced by pass190 Test12= 7.80D-14 1.00D-09 XBig12= 4.53D-14 8.86D-09. 3 vectors produced by pass191 Test12= 7.80D-14 1.00D-09 XBig12= 5.57D-14 9.41D-09. 3 vectors produced by pass192 Test12= 7.80D-14 1.00D-09 XBig12= 3.66D-14 8.90D-09. 3 vectors produced by pass193 Test12= 7.80D-14 1.00D-09 XBig12= 3.04D-14 8.41D-09. 3 vectors produced by pass194 Test12= 7.80D-14 1.00D-09 XBig12= 3.67D-14 7.21D-09. 3 vectors produced by pass195 Test12= 7.80D-14 1.00D-09 XBig12= 4.10D-14 8.83D-09. 3 vectors produced by pass196 Test12= 7.80D-14 1.00D-09 XBig12= 2.87D-14 6.66D-09. 3 vectors produced by pass197 Test12= 7.80D-14 1.00D-09 XBig12= 6.15D-14 1.20D-08. 3 vectors produced by pass198 Test12= 7.80D-14 1.00D-09 XBig12= 6.23D-14 9.49D-09. 3 vectors produced by pass199 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-14 8.05D-09. 3 vectors produced by pass200 Test12= 7.80D-14 1.00D-09 XBig12= 5.02D-14 8.52D-09. 3 vectors produced by pass201 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-14 7.89D-09. 3 vectors produced by pass202 Test12= 7.80D-14 1.00D-09 XBig12= 4.51D-14 8.98D-09. 3 vectors produced by pass203 Test12= 7.80D-14 1.00D-09 XBig12= 5.52D-14 9.47D-09. 3 vectors produced by pass204 Test12= 7.80D-14 1.00D-09 XBig12= 3.17D-14 6.57D-09. 3 vectors produced by pass205 Test12= 7.80D-14 1.00D-09 XBig12= 5.03D-14 9.83D-09. 3 vectors produced by pass206 Test12= 7.80D-14 1.00D-09 XBig12= 2.03D-14 7.42D-09. 3 vectors produced by pass207 Test12= 7.80D-14 1.00D-09 XBig12= 3.69D-14 7.53D-09. 3 vectors produced by pass208 Test12= 7.80D-14 1.00D-09 XBig12= 8.21D-14 1.31D-08. 3 vectors produced by pass209 Test12= 7.80D-14 1.00D-09 XBig12= 2.93D-14 6.33D-09. 3 vectors produced by pass210 Test12= 7.80D-14 1.00D-09 XBig12= 4.92D-14 8.49D-09. 3 vectors produced by pass211 Test12= 7.80D-14 1.00D-09 XBig12= 5.09D-14 9.08D-09. 3 vectors produced by pass212 Test12= 7.80D-14 1.00D-09 XBig12= 3.28D-14 6.76D-09. 3 vectors produced by pass213 Test12= 7.80D-14 1.00D-09 XBig12= 4.04D-14 7.44D-09. 3 vectors produced by pass214 Test12= 7.80D-14 1.00D-09 XBig12= 1.96D-14 6.20D-09. 3 vectors produced by pass215 Test12= 7.80D-14 1.00D-09 XBig12= 7.16D-14 1.03D-08. 3 vectors produced by pass216 Test12= 7.80D-14 1.00D-09 XBig12= 3.99D-14 7.86D-09. 3 vectors produced by pass217 Test12= 7.80D-14 1.00D-09 XBig12= 3.45D-14 7.69D-09. 3 vectors produced by pass218 Test12= 7.80D-14 1.00D-09 XBig12= 4.64D-14 7.80D-09. 3 vectors produced by pass219 Test12= 7.80D-14 1.00D-09 XBig12= 3.61D-14 8.91D-09. 3 vectors produced by pass220 Test12= 7.80D-14 1.00D-09 XBig12= 4.01D-14 8.76D-09. 3 vectors produced by pass221 Test12= 7.80D-14 1.00D-09 XBig12= 4.95D-14 9.63D-09. 3 vectors produced by pass222 Test12= 7.80D-14 1.00D-09 XBig12= 2.69D-14 6.23D-09. 3 vectors produced by pass223 Test12= 7.80D-14 1.00D-09 XBig12= 3.70D-14 8.74D-09. 3 vectors produced by pass224 Test12= 7.80D-14 1.00D-09 XBig12= 8.58D-14 1.01D-08. 3 vectors produced by pass225 Test12= 7.80D-14 1.00D-09 XBig12= 2.01D-14 6.38D-09. 3 vectors produced by pass226 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.00D-08. 3 vectors produced by pass227 Test12= 7.80D-14 1.00D-09 XBig12= 4.55D-14 8.71D-09. 3 vectors produced by pass228 Test12= 7.80D-14 1.00D-09 XBig12= 4.90D-14 8.45D-09. 3 vectors produced by pass229 Test12= 7.80D-14 1.00D-09 XBig12= 4.45D-14 7.77D-09. 3 vectors produced by pass230 Test12= 7.80D-14 1.00D-09 XBig12= 4.45D-14 7.91D-09. 3 vectors produced by pass231 Test12= 7.80D-14 1.00D-09 XBig12= 3.70D-14 6.92D-09. 3 vectors produced by pass232 Test12= 7.80D-14 1.00D-09 XBig12= 3.33D-14 6.94D-09. 3 vectors produced by pass233 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-14 5.02D-09. 3 vectors produced by pass234 Test12= 7.80D-14 1.00D-09 XBig12= 9.55D-14 1.26D-08. 3 vectors produced by pass235 Test12= 7.80D-14 1.00D-09 XBig12= 3.56D-14 8.61D-09. 3 vectors produced by pass236 Test12= 7.80D-14 1.00D-09 XBig12= 4.19D-14 6.96D-09. 3 vectors produced by pass237 Test12= 7.80D-14 1.00D-09 XBig12= 2.91D-14 5.85D-09. 3 vectors produced by pass238 Test12= 7.80D-14 1.00D-09 XBig12= 3.35D-14 6.60D-09. 3 vectors produced by pass239 Test12= 7.80D-14 1.00D-09 XBig12= 5.52D-14 8.68D-09. 3 vectors produced by pass240 Test12= 7.80D-14 1.00D-09 XBig12= 4.01D-14 7.60D-09. 3 vectors produced by pass241 Test12= 7.80D-14 1.00D-09 XBig12= 2.45D-14 6.29D-09. 3 vectors produced by pass242 Test12= 7.80D-14 1.00D-09 XBig12= 2.39D-14 5.13D-09. 3 vectors produced by pass243 Test12= 7.80D-14 1.00D-09 XBig12= 2.56D-14 5.71D-09. 3 vectors produced by pass244 Test12= 7.80D-14 1.00D-09 XBig12= 6.23D-14 9.61D-09. 3 vectors produced by pass245 Test12= 7.80D-14 1.00D-09 XBig12= 3.45D-14 6.39D-09. 3 vectors produced by pass246 Test12= 7.80D-14 1.00D-09 XBig12= 3.15D-14 6.40D-09. 3 vectors produced by pass247 Test12= 7.80D-14 1.00D-09 XBig12= 2.94D-14 7.08D-09. 3 vectors produced by pass248 Test12= 7.80D-14 1.00D-09 XBig12= 3.75D-14 8.04D-09. 3 vectors produced by pass249 Test12= 7.80D-14 1.00D-09 XBig12= 7.50D-14 9.86D-09. 3 vectors produced by pass250 Test12= 7.80D-14 1.00D-09 XBig12= 2.26D-14 5.48D-09. 3 vectors produced by pass251 Test12= 7.80D-14 1.00D-09 XBig12= 2.70D-14 6.84D-09. 3 vectors produced by pass252 Test12= 7.80D-14 1.00D-09 XBig12= 5.53D-14 8.74D-09. 3 vectors produced by pass253 Test12= 7.80D-14 1.00D-09 XBig12= 5.79D-14 9.73D-09. 3 vectors produced by pass254 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 6.24D-09. 3 vectors produced by pass255 Test12= 7.80D-14 1.00D-09 XBig12= 2.61D-14 6.87D-09. 3 vectors produced by pass256 Test12= 7.80D-14 1.00D-09 XBig12= 5.00D-14 8.61D-09. 3 vectors produced by pass257 Test12= 7.80D-14 1.00D-09 XBig12= 1.43D-14 4.54D-09. 3 vectors produced by pass258 Test12= 7.80D-14 1.00D-09 XBig12= 5.61D-14 8.77D-09. 2 vectors produced by pass259 Test12= 7.80D-14 1.00D-09 XBig12= 1.49D-14 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-14 Solved reduced A of dimension 1701 with 147 vectors. Isotropic polarizability for W= 0.000000 433.10 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 -- -88.89740 -24.71219 -24.70698 -19.13436 -14.42259 Alpha occ. eigenvalues -- -14.36187 -14.32879 -14.32833 -14.32618 -10.28532 Alpha occ. eigenvalues -- -10.28132 -10.27347 -10.25745 -10.25530 -10.23967 Alpha occ. eigenvalues -- -10.23863 -10.23007 -10.22938 -10.22839 -10.21803 Alpha occ. eigenvalues -- -10.21578 -10.21171 -10.20878 -10.20636 -10.20566 Alpha occ. eigenvalues -- -10.20281 -10.20124 -10.19857 -10.19609 -10.19468 Alpha occ. eigenvalues -- -10.16905 -7.98364 -5.94622 -5.94258 -5.94006 Alpha occ. eigenvalues -- -1.24964 -1.24493 -1.10499 -1.04841 -0.98563 Alpha occ. eigenvalues -- -0.93042 -0.92762 -0.89343 -0.88990 -0.86729 Alpha occ. eigenvalues -- -0.83555 -0.81680 -0.81038 -0.78498 -0.77862 Alpha occ. eigenvalues -- -0.77599 -0.75786 -0.73959 -0.68505 -0.66957 Alpha occ. eigenvalues -- -0.65294 -0.65106 -0.65043 -0.63868 -0.62057 Alpha occ. eigenvalues -- -0.61426 -0.59997 -0.58242 -0.57236 -0.55944 Alpha occ. eigenvalues -- -0.55418 -0.54781 -0.53591 -0.52783 -0.51312 Alpha occ. eigenvalues -- -0.50965 -0.49921 -0.49155 -0.48820 -0.48390 Alpha occ. eigenvalues -- -0.47766 -0.47020 -0.46487 -0.46064 -0.45346 Alpha occ. eigenvalues -- -0.45203 -0.44782 -0.44572 -0.44188 -0.43826 Alpha occ. eigenvalues -- -0.42624 -0.41572 -0.41418 -0.40793 -0.40192 Alpha occ. eigenvalues -- -0.39321 -0.38982 -0.38421 -0.38220 -0.37905 Alpha occ. eigenvalues -- -0.37641 -0.37473 -0.37151 -0.36601 -0.36071 Alpha occ. eigenvalues -- -0.35176 -0.34099 -0.31810 -0.30877 -0.30718 Alpha occ. eigenvalues -- -0.30472 -0.29599 -0.29045 -0.28642 -0.28251 Alpha occ. eigenvalues -- -0.27883 -0.26671 -0.24054 Alpha virt. eigenvalues -- -0.07966 -0.04784 -0.03761 -0.03198 -0.02606 Alpha virt. eigenvalues -- -0.02431 -0.01092 -0.00963 -0.00039 0.00317 Alpha virt. eigenvalues -- 0.00721 0.00758 0.01189 0.01327 0.01417 Alpha virt. eigenvalues -- 0.01681 0.02224 0.02407 0.02537 0.02655 Alpha virt. eigenvalues -- 0.03190 0.03300 0.03987 0.04393 0.04567 Alpha virt. eigenvalues -- 0.04759 0.05018 0.05141 0.05293 0.05958 Alpha virt. eigenvalues -- 0.06362 0.06748 0.06830 0.07345 0.07531 Alpha virt. eigenvalues -- 0.07639 0.07754 0.08194 0.08526 0.08857 Alpha virt. eigenvalues -- 0.09095 0.09310 0.09561 0.09812 0.10432 Alpha virt. eigenvalues -- 0.10532 0.10591 0.10787 0.11119 0.11283 Alpha virt. eigenvalues -- 0.11476 0.11713 0.11863 0.11998 0.12227 Alpha virt. eigenvalues -- 0.12492 0.12571 0.12604 0.12766 0.12858 Alpha virt. eigenvalues -- 0.12979 0.13155 0.13308 0.13646 0.13828 Alpha virt. eigenvalues -- 0.13846 0.14038 0.14354 0.14530 0.14667 Alpha virt. eigenvalues -- 0.14951 0.15201 0.15418 0.15652 0.15785 Alpha virt. eigenvalues -- 0.16038 0.16315 0.16498 0.16693 0.16814 Alpha virt. eigenvalues -- 0.16842 0.17275 0.17406 0.17605 0.17787 Alpha virt. eigenvalues -- 0.17970 0.18156 0.18392 0.18669 0.19070 Alpha virt. eigenvalues -- 0.19219 0.19318 0.19607 0.19716 0.19805 Alpha virt. eigenvalues -- 0.20410 0.20563 0.20799 0.20947 0.21219 Alpha virt. eigenvalues -- 0.21504 0.21609 0.22225 0.22519 0.22620 Alpha virt. eigenvalues -- 0.22764 0.22935 0.23156 0.23343 0.23689 Alpha virt. eigenvalues -- 0.23964 0.24065 0.24189 0.24523 0.24603 Alpha virt. eigenvalues -- 0.24742 0.25194 0.25605 0.25784 0.25831 Alpha virt. eigenvalues -- 0.26084 0.26277 0.26392 0.26452 0.26890 Alpha virt. eigenvalues -- 0.27068 0.27192 0.27536 0.27735 0.27969 Alpha virt. eigenvalues -- 0.28080 0.28242 0.28450 0.28832 0.29179 Alpha virt. eigenvalues -- 0.29363 0.29648 0.29751 0.30251 0.30480 Alpha virt. eigenvalues -- 0.30673 0.30865 0.31087 0.31394 0.31578 Alpha virt. eigenvalues -- 0.31940 0.32212 0.32558 0.32793 0.33048 Alpha virt. eigenvalues -- 0.33267 0.33605 0.33906 0.34476 0.34536 Alpha virt. eigenvalues -- 0.34919 0.35026 0.35296 0.35948 0.36151 Alpha virt. eigenvalues -- 0.36482 0.36584 0.36780 0.36989 0.37324 Alpha virt. eigenvalues -- 0.38124 0.38207 0.38779 0.39181 0.39443 Alpha virt. eigenvalues -- 0.40143 0.40272 0.40658 0.40907 0.41452 Alpha virt. eigenvalues -- 0.41564 0.41915 0.42256 0.42989 0.43228 Alpha virt. eigenvalues -- 0.43627 0.43833 0.44398 0.44528 0.44944 Alpha virt. eigenvalues -- 0.45080 0.45766 0.46684 0.46878 0.47358 Alpha virt. eigenvalues -- 0.47734 0.48022 0.48357 0.49966 0.50046 Alpha virt. eigenvalues -- 0.50514 0.51077 0.51800 0.52756 0.53777 Alpha virt. eigenvalues -- 0.54119 0.54658 0.55375 0.55689 0.56135 Alpha virt. eigenvalues -- 0.56673 0.57142 0.57504 0.58005 0.58313 Alpha virt. eigenvalues -- 0.58693 0.59186 0.59727 0.59943 0.60218 Alpha virt. eigenvalues -- 0.60694 0.61135 0.61754 0.62067 0.62494 Alpha virt. eigenvalues -- 0.63211 0.63325 0.63648 0.63865 0.64110 Alpha virt. eigenvalues -- 0.64508 0.64609 0.65532 0.65661 0.66005 Alpha virt. eigenvalues -- 0.66484 0.67272 0.67957 0.68239 0.68898 Alpha virt. eigenvalues -- 0.69074 0.69320 0.69865 0.70386 0.70482 Alpha virt. eigenvalues -- 0.70942 0.71416 0.71984 0.72352 0.72639 Alpha virt. eigenvalues -- 0.73041 0.73241 0.74094 0.74310 0.75213 Alpha virt. eigenvalues -- 0.75502 0.75903 0.76386 0.76610 0.77261 Alpha virt. eigenvalues -- 0.77545 0.77668 0.78384 0.78670 0.78865 Alpha virt. eigenvalues -- 0.79403 0.80173 0.80575 0.80835 0.81718 Alpha virt. eigenvalues -- 0.82490 0.82667 0.83041 0.83672 0.84610 Alpha virt. eigenvalues -- 0.84702 0.86584 0.86605 0.87348 0.87578 Alpha virt. eigenvalues -- 0.88040 0.88287 0.88630 0.89435 0.89500 Alpha virt. eigenvalues -- 0.89764 0.90134 0.90261 0.90977 0.91554 Alpha virt. eigenvalues -- 0.91915 0.92005 0.92814 0.93327 0.93719 Alpha virt. eigenvalues -- 0.94320 0.94592 0.95266 0.95666 0.95971 Alpha virt. eigenvalues -- 0.96581 0.97134 0.97634 0.97921 0.98215 Alpha virt. eigenvalues -- 0.98600 0.99444 0.99758 1.00730 1.01186 Alpha virt. eigenvalues -- 1.01509 1.01912 1.02665 1.03405 1.03484 Alpha virt. eigenvalues -- 1.04037 1.04921 1.05652 1.05865 1.05971 Alpha virt. eigenvalues -- 1.06402 1.06764 1.07044 1.08053 1.08678 Alpha virt. eigenvalues -- 1.09469 1.10317 1.10519 1.11708 1.12525 Alpha virt. eigenvalues -- 1.13223 1.13965 1.14601 1.15731 1.16618 Alpha virt. eigenvalues -- 1.17653 1.17765 1.18198 1.19152 1.21079 Alpha virt. eigenvalues -- 1.21520 1.23634 1.23862 1.25476 1.27310 Alpha virt. eigenvalues -- 1.27447 1.28073 1.29490 1.29825 1.30289 Alpha virt. eigenvalues -- 1.30721 1.31740 1.32403 1.33800 1.34539 Alpha virt. eigenvalues -- 1.35346 1.36823 1.37579 1.37827 1.39266 Alpha virt. eigenvalues -- 1.39883 1.41409 1.43444 1.44147 1.44322 Alpha virt. eigenvalues -- 1.45105 1.45818 1.46781 1.47603 1.48476 Alpha virt. eigenvalues -- 1.49362 1.49715 1.50100 1.50601 1.51028 Alpha virt. eigenvalues -- 1.51847 1.51924 1.51961 1.52522 1.53068 Alpha virt. eigenvalues -- 1.54168 1.54909 1.55128 1.55557 1.56016 Alpha virt. eigenvalues -- 1.56702 1.57447 1.58260 1.58952 1.59663 Alpha virt. eigenvalues -- 1.60098 1.60642 1.61258 1.61729 1.62214 Alpha virt. eigenvalues -- 1.63063 1.63589 1.65067 1.65509 1.66839 Alpha virt. eigenvalues -- 1.67288 1.67972 1.68291 1.68454 1.68716 Alpha virt. eigenvalues -- 1.69778 1.69922 1.70868 1.71767 1.72454 Alpha virt. eigenvalues -- 1.73231 1.73948 1.74144 1.74661 1.75480 Alpha virt. eigenvalues -- 1.75661 1.76044 1.76237 1.77683 1.78353 Alpha virt. eigenvalues -- 1.78982 1.79420 1.80629 1.81274 1.81827 Alpha virt. eigenvalues -- 1.83010 1.83593 1.84528 1.85915 1.87813 Alpha virt. eigenvalues -- 1.88227 1.89303 1.89407 1.89878 1.90865 Alpha virt. eigenvalues -- 1.91272 1.92195 1.93126 1.93582 1.94392 Alpha virt. eigenvalues -- 1.94967 1.95571 1.95799 1.96108 1.96810 Alpha virt. eigenvalues -- 1.97475 1.98363 1.98771 1.99346 1.99544 Alpha virt. eigenvalues -- 2.00048 2.01297 2.01731 2.03523 2.04734 Alpha virt. eigenvalues -- 2.05068 2.06306 2.07217 2.08037 2.08218 Alpha virt. eigenvalues -- 2.09083 2.09165 2.09763 2.10379 2.11731 Alpha virt. eigenvalues -- 2.12130 2.12570 2.13849 2.14448 2.15212 Alpha virt. eigenvalues -- 2.16522 2.17418 2.19723 2.21191 2.21332 Alpha virt. eigenvalues -- 2.22701 2.23690 2.24849 2.27117 2.28515 Alpha virt. eigenvalues -- 2.29188 2.31352 2.31750 2.32391 2.33402 Alpha virt. eigenvalues -- 2.34285 2.35239 2.35507 2.36223 2.38211 Alpha virt. eigenvalues -- 2.39728 2.41096 2.43460 2.43699 2.44572 Alpha virt. eigenvalues -- 2.45056 2.45688 2.46270 2.46870 2.47540 Alpha virt. eigenvalues -- 2.49510 2.51803 2.52887 2.55113 2.55771 Alpha virt. eigenvalues -- 2.58342 2.59354 2.60006 2.60257 2.60960 Alpha virt. eigenvalues -- 2.62131 2.62293 2.63109 2.63639 2.64282 Alpha virt. eigenvalues -- 2.65633 2.66495 2.67481 2.68606 2.69200 Alpha virt. eigenvalues -- 2.70101 2.71230 2.71335 2.71553 2.72479 Alpha virt. eigenvalues -- 2.72765 2.73638 2.74345 2.74945 2.75819 Alpha virt. eigenvalues -- 2.76433 2.76829 2.77909 2.78964 2.79504 Alpha virt. eigenvalues -- 2.79919 2.80456 2.81247 2.81709 2.82393 Alpha virt. eigenvalues -- 2.82636 2.84084 2.84633 2.85083 2.86120 Alpha virt. eigenvalues -- 2.86497 2.87212 2.88733 2.89823 2.90472 Alpha virt. eigenvalues -- 2.91186 2.91560 2.92598 2.93271 2.95233 Alpha virt. eigenvalues -- 2.95455 2.96037 2.97536 2.97861 2.98249 Alpha virt. eigenvalues -- 2.98892 3.01308 3.02750 3.03924 3.05478 Alpha virt. eigenvalues -- 3.06154 3.07609 3.08335 3.09091 3.10158 Alpha virt. eigenvalues -- 3.11765 3.13057 3.13929 3.14559 3.15473 Alpha virt. eigenvalues -- 3.17217 3.18850 3.19670 3.20361 3.20701 Alpha virt. eigenvalues -- 3.22874 3.25763 3.26296 3.27407 3.29916 Alpha virt. eigenvalues -- 3.33603 3.35489 3.37112 3.39503 3.42943 Alpha virt. eigenvalues -- 3.43448 3.47471 3.50249 3.51981 3.53761 Alpha virt. eigenvalues -- 3.54623 3.55937 3.57271 3.58080 3.61430 Alpha virt. eigenvalues -- 3.63689 3.67467 3.68818 3.71293 3.74299 Alpha virt. eigenvalues -- 3.77297 3.78127 3.78893 3.81423 3.82128 Alpha virt. eigenvalues -- 3.82831 3.84467 3.84651 3.89091 3.90982 Alpha virt. eigenvalues -- 3.91905 3.92590 3.93860 3.95356 3.96645 Alpha virt. eigenvalues -- 3.97253 3.99266 4.00294 4.01639 4.03231 Alpha virt. eigenvalues -- 4.04996 4.06178 4.07897 4.10228 4.11134 Alpha virt. eigenvalues -- 4.12461 4.15688 4.16657 4.19474 4.20618 Alpha virt. eigenvalues -- 4.23837 4.27976 4.33581 4.47107 4.47862 Alpha virt. eigenvalues -- 4.58922 4.60874 4.66255 4.80351 4.81404 Alpha virt. eigenvalues -- 4.82563 4.85719 4.87778 5.07475 5.09599 Alpha virt. eigenvalues -- 5.23622 5.42890 5.49861 5.71459 6.32235 Alpha virt. eigenvalues -- 6.39069 6.43134 6.51932 6.70640 6.80199 Alpha virt. eigenvalues -- 8.06935 17.31394 17.52284 17.54791 23.55651 Alpha virt. eigenvalues -- 23.58837 23.75839 23.77304 23.86051 23.86650 Alpha virt. eigenvalues -- 23.88975 23.90003 23.92464 23.93061 23.93943 Alpha virt. eigenvalues -- 23.94159 23.97461 24.00759 24.01062 24.05974 Alpha virt. eigenvalues -- 24.08484 24.08559 24.09668 24.16221 24.16964 Alpha virt. eigenvalues -- 24.45203 35.47987 35.52660 35.66076 35.67708 Alpha virt. eigenvalues -- 35.88155 50.00656 66.78764 66.82775 189.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.789738 -0.006065 0.000016 -0.000259 -0.056290 0.511979 2 F -0.006065 8.992041 -0.000826 -0.000119 0.013542 -0.000614 3 F 0.000016 -0.000826 9.166306 -0.000002 -0.000021 0.000000 4 O -0.000259 -0.000119 -0.000002 7.865536 0.033424 0.006114 5 N -0.056290 0.013542 -0.000021 0.033424 7.859840 -0.019876 6 N 0.511979 -0.000614 0.000000 0.006114 -0.019876 7.132302 7 N -0.013708 -0.003367 -0.000071 0.057787 0.230363 -0.006731 8 N -0.000159 0.000086 0.000029 -0.000609 0.036423 -0.000475 9 N 0.000035 -0.000000 0.000000 -0.000000 -0.000000 -0.000008 10 C -0.512977 -0.080740 0.002638 0.667729 -0.669907 -0.199166 11 C 0.180809 -0.051527 0.001443 -0.128192 -0.198702 -0.385859 12 C 0.529694 -0.113748 0.001014 -0.238941 -1.307191 0.124492 13 C -0.163865 -0.353809 -0.001062 -0.376381 0.037869 -0.064715 14 C 0.026920 0.008491 -0.000250 -0.032839 -0.056004 0.212434 15 C -3.791038 -0.001850 -0.000031 -0.165875 0.042640 -0.717351 16 C -0.094781 0.707162 -0.026640 -0.032581 0.593422 -0.046263 17 C 0.072409 0.064304 -0.062186 0.136120 0.458842 0.011471 18 C 3.818544 0.003823 0.000000 -0.038120 -0.003280 0.750611 19 C -0.073453 -0.078554 -0.226002 0.065081 0.051979 -0.005864 20 C 0.026484 0.005361 -0.214273 0.130620 -0.052972 0.006724 21 C 0.009914 -0.003631 -0.000602 -0.014189 -0.037502 0.005870 22 C -4.326609 -0.001859 -0.000002 -0.001872 -0.002021 -0.608846 23 C -0.008743 0.055774 0.582376 0.009458 0.105732 -0.001824 24 C 0.292323 0.000373 0.000000 -0.009853 -0.004482 -0.461629 25 C -0.002571 -0.000462 0.000093 0.003486 -0.186049 0.001698 26 C -0.687058 0.000100 -0.000000 -0.002433 -0.001695 -0.311594 27 C 0.947370 -0.000244 0.000000 0.003809 0.004839 0.631460 28 C -0.220786 0.000005 -0.000000 -0.000471 -0.000428 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0.000097 45 H 0.041078 0.000000 -0.000000 0.000053 -0.000097 0.002807 46 H 0.017093 -0.000022 0.000000 0.001726 -0.001144 0.039610 47 H -0.001990 0.000000 0.000000 -0.000002 0.000003 -0.000171 48 H -0.000935 0.000000 -0.000000 -0.000107 -0.000034 -0.001634 7 8 9 10 11 12 1 S -0.013708 -0.000159 0.000035 -0.512977 0.180809 0.529694 2 F -0.003367 0.000086 -0.000000 -0.080740 -0.051527 -0.113748 3 F -0.000071 0.000029 0.000000 0.002638 0.001443 0.001014 4 O 0.057787 -0.000609 -0.000000 0.667729 -0.128192 -0.238941 5 N 0.230363 0.036423 -0.000000 -0.669907 -0.198702 -1.307191 6 N -0.006731 -0.000475 -0.000008 -0.199166 -0.385859 0.124492 7 N 6.965434 -0.028970 -0.000000 -0.066567 -0.122774 -0.434819 8 N -0.028970 6.675345 -0.000000 0.001843 -0.002306 -0.020135 9 N -0.000000 -0.000000 6.995390 -0.000008 0.000032 0.000002 10 C -0.066567 0.001843 -0.000008 30.670751 -5.773391 -6.807623 11 C -0.122774 -0.002306 0.000032 -5.773391 14.149512 1.658772 12 C -0.434819 -0.020135 0.000002 -6.807623 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29 C 0.000426 0.001098 0.000290 -0.206116 -0.000121 -2.533760 30 C -0.000083 0.000135 -0.000130 -0.109860 0.000004 0.543578 31 C -0.000001 0.000013 -0.000034 -0.048315 -0.000000 -2.348673 32 H 0.400864 0.036609 -0.002129 -0.004841 -0.008066 0.027631 33 H -0.017589 0.008378 -0.025088 0.047117 0.013398 0.020540 34 H -0.037031 -0.002549 0.006563 0.052360 -0.001386 0.000356 35 H -0.005215 0.003590 -0.000059 -0.005109 0.001355 0.013222 36 H -0.045341 -0.054545 -0.001868 -0.000373 0.045970 -0.000860 37 H 0.015561 0.001420 0.000723 -0.009615 -0.005334 -0.004705 38 H -0.023781 0.039884 0.001612 0.006181 0.013608 -0.008938 39 H 0.105134 -0.143761 0.008519 -0.001064 0.023161 -0.001110 40 H 0.771554 -0.046193 -0.001123 -0.000377 -0.292143 -0.000033 41 H -0.084170 0.551673 -0.000126 0.000092 -0.228289 0.000015 42 H 0.006711 -0.000871 0.441065 -0.002052 0.005108 -0.000295 43 H -0.000633 -0.000154 -0.000764 0.571160 0.000069 -0.030561 44 H 0.000291 -0.002386 0.026041 -0.000014 -0.000129 0.000145 45 H 0.000010 -0.000006 0.000025 -0.068456 -0.000002 -0.033881 46 H -0.000110 0.001527 0.000028 0.007850 -0.000051 -0.207190 47 H 0.000001 -0.000000 0.000000 0.023502 -0.000000 0.057164 48 H 0.000008 -0.000059 0.000005 0.001700 -0.000002 0.087702 25 26 27 28 29 30 1 S -0.002571 -0.687058 0.947370 -0.220786 0.245560 -0.023172 2 F -0.000462 0.000100 -0.000244 0.000005 -0.000023 0.000001 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 O 0.003486 -0.002433 0.003809 -0.000471 0.008027 0.000427 5 N -0.186049 -0.001695 0.004839 -0.000428 0.003353 0.000363 6 N 0.001698 -0.311594 0.631460 -0.066013 0.202858 0.011413 7 N 0.315740 0.005425 -0.011348 0.000531 -0.003932 -0.000116 8 N 0.310148 -0.000083 0.000096 -0.000007 0.000053 0.000001 9 N -0.000000 0.017107 0.007742 -0.014220 0.040268 0.940227 10 C 0.110330 0.019585 -0.033873 0.024131 0.040328 0.013710 11 C -0.017848 0.033366 -0.111438 0.017185 -0.078571 -0.024531 12 C -0.198137 -0.043441 0.102713 -0.007875 0.012537 -0.000236 13 C 0.087662 -0.012300 -0.004061 -0.001493 0.001647 0.001736 14 C -0.000637 -0.081939 0.069532 -0.013193 0.042222 -0.006756 15 C -0.020086 -1.161964 -0.577304 0.019320 0.040734 -0.009400 16 C -0.028623 0.006247 -0.012506 -0.000599 -0.002603 -0.000921 17 C 0.009074 0.001304 0.014995 0.000438 0.008878 0.001078 18 C 0.004737 -0.581265 0.657587 -0.221541 -0.232827 -0.454103 19 C 0.009283 0.000292 -0.000493 -0.000039 0.000426 -0.000083 20 C -0.036836 -0.000425 0.005159 -0.000007 0.001098 0.000135 21 C -0.074844 -0.000374 0.003343 -0.000186 0.000290 -0.000130 22 C 0.003448 2.088624 -2.613249 -0.459214 -0.206116 -0.109860 23 C 0.016013 0.000121 -0.000462 0.000006 -0.000121 0.000004 24 C 0.001831 0.564994 0.498820 -2.263035 -2.533760 0.543578 25 C 5.351206 0.000785 -0.002048 0.000101 -0.000753 -0.000034 26 C 0.000785 9.112043 -1.842595 0.845552 -0.978461 0.001596 27 C -0.002048 -1.842595 9.700423 -0.164524 -0.679818 -0.350815 28 C 0.000101 0.845552 -0.164524 10.793282 -2.664910 -0.057556 29 C -0.000753 -0.978461 -0.679818 -2.664910 13.041066 0.652988 30 C -0.000034 0.001596 -0.350815 -0.057556 0.652988 14.696921 31 C 0.000010 -0.903020 -0.343771 0.873861 -0.646553 -11.811531 32 H -0.001910 0.027305 -0.042822 0.001733 -0.010393 -0.002818 33 H -0.006057 0.012171 -0.030791 0.003861 -0.014226 0.001908 34 H -0.012119 -0.003474 -0.005032 -0.000248 -0.001099 -0.000107 35 H -0.000088 0.006939 -0.004955 0.001447 -0.014798 0.000401 36 H 0.001004 0.000445 0.001364 -0.000156 0.000322 -0.000089 37 H -0.000126 -0.003116 0.009611 -0.000353 0.004731 0.000803 38 H -0.011286 -0.002296 0.004097 -0.000359 0.000998 0.001200 39 H 0.002516 -0.000081 0.001098 -0.000057 0.000961 -0.000024 40 H 0.000037 -0.000027 0.000060 -0.000001 0.000012 0.000000 41 H -0.002209 -0.000002 -0.000009 -0.000000 -0.000005 0.000001 42 H 0.026852 -0.000048 0.000175 -0.000024 0.000036 -0.000019 43 H 0.000064 0.002218 -0.067333 -0.028321 -0.008608 -0.003798 44 H 0.436639 0.000017 -0.000098 0.000008 -0.000087 -0.000006 45 H 0.000004 0.388247 0.014069 0.095403 -0.045053 -0.033312 46 H 0.000150 -0.032607 0.422518 -0.041481 0.214079 -0.060919 47 H 0.000001 -0.005660 0.010763 0.231619 0.082174 0.029139 48 H 0.000000 0.030065 0.015097 0.057967 0.220649 0.000106 31 32 33 34 35 36 1 S -0.017108 -0.106049 -0.075864 -0.081717 0.015907 -0.012926 2 F 0.000000 0.001779 0.000570 -0.024364 0.000194 0.001205 3 F -0.000000 0.000045 0.000006 -0.000239 0.000013 -0.000651 4 O 0.000046 0.017384 0.009496 0.002072 -0.006496 0.005971 5 N 0.000032 -0.007821 0.140118 -0.050437 -0.002358 0.008940 6 N -0.001771 -0.018017 -0.027006 -0.018988 -0.010330 0.032673 7 N 0.000020 0.010741 -0.002826 0.017845 0.002475 0.002038 8 N 0.000000 -0.000113 0.011420 0.003931 -0.000004 -0.000085 9 N -0.784928 0.000001 0.000001 -0.000000 0.000003 0.000000 10 C 0.005118 -0.831740 0.117955 -0.018280 -0.017761 0.108338 11 C -0.008256 0.748594 -0.101384 0.015710 0.055571 -0.289452 12 C -0.001757 0.184717 0.025751 0.278200 0.007475 -0.116867 13 C 0.000332 -0.614307 0.019264 0.075309 -0.057506 0.196758 14 C -0.000683 -0.269914 -0.038153 0.008364 0.369474 0.505895 15 C 0.065099 0.279979 -0.035872 0.186109 -0.029548 -0.153485 16 C -0.000112 0.021733 0.035892 0.048324 0.006405 0.059410 17 C 0.000241 -0.064195 0.090343 -0.077768 0.013165 0.066037 18 C 0.291658 0.276235 -0.063655 -0.106152 0.034665 0.011874 19 C -0.000001 0.400864 -0.017589 -0.037031 -0.005215 -0.045341 20 C 0.000013 0.036609 0.008378 -0.002549 0.003590 -0.054545 21 C -0.000034 -0.002129 -0.025088 0.006563 -0.000059 -0.001868 22 C -0.048315 -0.004841 0.047117 0.052360 -0.005109 -0.000373 23 C -0.000000 -0.008066 0.013398 -0.001386 0.001355 0.045970 24 C -2.348673 0.027631 0.020540 0.000356 0.013222 -0.000860 25 C 0.000010 -0.001910 -0.006057 -0.012119 -0.000088 0.001004 26 C -0.903020 0.027305 0.012171 -0.003474 0.006939 0.000445 27 C -0.343771 -0.042822 -0.030791 -0.005032 -0.004955 0.001364 28 C 0.873861 0.001733 0.003861 -0.000248 0.001447 -0.000156 29 C -0.646553 -0.010393 -0.014226 -0.001099 -0.014798 0.000322 30 C -11.811531 -0.002818 0.001908 -0.000107 0.000401 -0.000089 31 C 23.656831 -0.000391 0.000211 0.000039 -0.000586 -0.000033 32 H -0.000391 0.758909 -0.010069 -0.012445 0.008003 -0.030323 33 H 0.000211 -0.010069 0.612209 -0.043655 -0.000492 0.005161 34 H 0.000039 -0.012445 -0.043655 0.557779 -0.000583 -0.001573 35 H -0.000586 0.008003 -0.000492 -0.000583 0.488373 -0.032912 36 H -0.000033 -0.030323 0.005161 -0.001573 -0.032912 0.588571 37 H 0.000245 -0.011813 -0.002598 0.001248 -0.026374 -0.041578 38 H 0.000096 -0.008026 -0.000283 0.005553 0.003951 -0.003815 39 H -0.000002 -0.000670 0.002783 -0.002832 -0.003867 0.002079 40 H 0.000000 -0.002975 -0.000071 -0.000280 -0.000026 -0.000989 41 H 0.000000 0.001841 -0.000430 0.001138 0.000508 -0.003199 42 H -0.000003 0.001974 -0.001984 -0.017531 0.000034 -0.000353 43 H -0.000552 0.000198 -0.001321 0.002318 -0.000248 0.000255 44 H 0.000001 -0.000204 -0.000346 0.000401 -0.000020 0.000048 45 H 0.052808 0.000124 -0.001069 -0.000242 0.000186 -0.000054 46 H 0.064321 -0.001921 -0.004270 -0.000484 -0.004457 -0.000574 47 H -0.135178 0.000030 0.000031 0.000009 -0.000040 0.000002 48 H -0.126472 0.000122 -0.000071 0.000023 0.000438 0.000051 37 38 39 40 41 42 1 S 0.015007 0.000583 -0.000180 0.001120 -0.000175 0.004734 2 F -0.000676 -0.000181 0.000943 -0.014542 0.000571 -0.000065 3 F 0.000001 -0.000093 0.000876 -0.017740 -0.023074 -0.000094 4 O -0.002319 0.195523 0.021987 -0.000117 -0.000295 0.000252 5 N -0.001317 -0.038547 0.003074 -0.001152 -0.002563 -0.110263 6 N -0.007905 -0.010335 0.002729 -0.000115 -0.000054 0.000255 7 N -0.002456 0.017574 -0.015640 -0.001719 -0.000589 -0.000320 8 N 0.000018 0.005563 -0.000627 0.000231 0.000144 -0.056186 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.170612 0.097805 -0.060474 0.024353 0.045035 -0.019518 11 C 0.015991 -0.051079 0.052416 -0.000246 0.008160 0.004876 12 C 0.021835 -0.111295 -0.003218 0.006740 0.024834 0.051943 13 C -0.037764 0.068893 -0.103972 0.053206 0.001926 -0.019386 14 C 0.429295 0.022575 0.001597 0.006420 0.000043 -0.000704 15 C 0.133739 0.053112 0.020342 -0.009006 0.005136 -0.001314 16 C 0.000458 0.012620 0.049820 -0.276593 -0.011502 0.014079 17 C -0.025542 0.014817 0.349862 0.047190 0.003283 -0.005508 18 C -0.024808 -0.043204 0.005427 -0.000822 -0.000193 0.003830 19 C 0.015561 -0.023781 0.105134 0.771554 -0.084170 0.006711 20 C 0.001420 0.039884 -0.143761 -0.046193 0.551673 -0.000871 21 C 0.000723 0.001612 0.008519 -0.001123 -0.000126 0.441065 22 C -0.009615 0.006181 -0.001064 -0.000377 0.000092 -0.002052 23 C -0.005334 0.013608 0.023161 -0.292143 -0.228289 0.005108 24 C -0.004705 -0.008938 -0.001110 -0.000033 0.000015 -0.000295 25 C -0.000126 -0.011286 0.002516 0.000037 -0.002209 0.026852 26 C -0.003116 -0.002296 -0.000081 -0.000027 -0.000002 -0.000048 27 C 0.009611 0.004097 0.001098 0.000060 -0.000009 0.000175 28 C -0.000353 -0.000359 -0.000057 -0.000001 -0.000000 -0.000024 29 C 0.004731 0.000998 0.000961 0.000012 -0.000005 0.000036 30 C 0.000803 0.001200 -0.000024 0.000000 0.000001 -0.000019 31 C 0.000245 0.000096 -0.000002 0.000000 0.000000 -0.000003 32 H -0.011813 -0.008026 -0.000670 -0.002975 0.001841 0.001974 33 H -0.002598 -0.000283 0.002783 -0.000071 -0.000430 -0.001984 34 H 0.001248 0.005553 -0.002832 -0.000280 0.001138 -0.017531 35 H -0.026374 0.003951 -0.003867 -0.000026 0.000508 0.000034 36 H -0.041578 -0.003815 0.002079 -0.000989 -0.003199 -0.000353 37 H 0.553951 -0.001158 0.001285 0.000231 0.000160 -0.000040 38 H -0.001158 0.428898 -0.009036 -0.000000 0.000754 0.000581 39 H 0.001285 -0.009036 0.490088 0.002237 -0.018651 0.000652 40 H 0.000231 -0.000000 0.002237 0.487967 -0.001941 -0.000357 41 H 0.000160 0.000754 -0.018651 -0.001941 0.486947 -0.000313 42 H -0.000040 0.000581 0.000652 -0.000357 -0.000313 0.470347 43 H -0.000919 -0.000027 -0.000021 -0.000012 0.000001 -0.000047 44 H 0.000018 -0.001066 0.000057 0.000011 -0.000098 0.000254 45 H 0.000183 0.000049 0.000006 0.000000 -0.000000 0.000006 46 H 0.002087 -0.004290 0.000458 -0.000002 -0.000032 0.000032 47 H -0.000016 -0.000020 0.000000 0.000000 0.000000 -0.000000 48 H -0.000112 0.000125 -0.000007 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.131280 -0.000032 0.041078 0.017093 -0.001990 -0.000935 2 F -0.000035 0.000028 0.000000 -0.000022 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000272 -0.000978 0.000053 0.001726 -0.000002 -0.000107 5 N -0.000958 0.000124 -0.000097 -0.001144 0.000003 -0.000034 6 N -0.008842 0.000097 0.002807 0.039610 -0.000171 -0.001634 7 N 0.000116 -0.064597 0.000050 -0.001124 -0.000003 0.000010 8 N 0.000007 -0.066668 -0.000003 -0.000020 0.000000 -0.000000 9 N 0.000027 -0.000000 -0.000759 -0.001092 0.001964 0.002910 10 C 0.001951 0.019608 0.004900 0.013930 -0.000248 -0.000243 11 C -0.021885 0.001673 0.001505 -0.012337 -0.000018 0.001536 12 C -0.002271 -0.012265 -0.001475 -0.000109 0.000113 -0.000214 13 C 0.004626 0.001323 0.000146 -0.007057 -0.000005 0.000136 14 C 0.003575 0.000546 -0.000641 -0.000406 0.000042 0.000808 15 C 0.145632 -0.000306 -0.041420 -0.009056 0.002624 -0.003115 16 C 0.000092 -0.002410 -0.000008 -0.006461 0.000001 0.000114 17 C -0.001806 -0.003782 0.000144 0.006533 -0.000007 -0.000292 18 C -0.176465 0.000305 0.006778 -0.035322 -0.007750 0.001019 19 C -0.000633 0.000291 0.000010 -0.000110 0.000001 0.000008 20 C -0.000154 -0.002386 -0.000006 0.001527 -0.000000 -0.000059 21 C -0.000764 0.026041 0.000025 0.000028 0.000000 0.000005 22 C 0.571160 -0.000014 -0.068456 0.007850 0.023502 0.001700 23 C 0.000069 -0.000129 -0.000002 -0.000051 -0.000000 -0.000002 24 C -0.030561 0.000145 -0.033881 -0.207190 0.057164 0.087702 25 C 0.000064 0.436639 0.000004 0.000150 0.000001 0.000000 26 C 0.002218 0.000017 0.388247 -0.032607 -0.005660 0.030065 27 C -0.067333 -0.000098 0.014069 0.422518 0.010763 0.015097 28 C -0.028321 0.000008 0.095403 -0.041481 0.231619 0.057967 29 C -0.008608 -0.000087 -0.045053 0.214079 0.082174 0.220649 30 C -0.003798 -0.000006 -0.033312 -0.060919 0.029139 0.000106 31 C -0.000552 0.000001 0.052808 0.064321 -0.135178 -0.126472 32 H 0.000198 -0.000204 0.000124 -0.001921 0.000030 0.000122 33 H -0.001321 -0.000346 -0.001069 -0.004270 0.000031 -0.000071 34 H 0.002318 0.000401 -0.000242 -0.000484 0.000009 0.000023 35 H -0.000248 -0.000020 0.000186 -0.004457 -0.000040 0.000438 36 H 0.000255 0.000048 -0.000054 -0.000574 0.000002 0.000051 37 H -0.000919 0.000018 0.000183 0.002087 -0.000016 -0.000112 38 H -0.000027 -0.001066 0.000049 -0.004290 -0.000020 0.000125 39 H -0.000021 0.000057 0.000006 0.000458 0.000000 -0.000007 40 H -0.000012 0.000011 0.000000 -0.000002 0.000000 0.000000 41 H 0.000001 -0.000098 -0.000000 -0.000032 0.000000 0.000000 42 H -0.000047 0.000254 0.000006 0.000032 -0.000000 0.000000 43 H 0.425895 0.000000 -0.023837 0.000778 0.004931 -0.000199 44 H 0.000000 0.463370 -0.000000 0.000012 0.000000 0.000001 45 H -0.023837 -0.000000 0.576013 -0.006591 -0.034161 0.003667 46 H 0.000778 0.000012 -0.006591 0.533957 0.003774 -0.031322 47 H 0.004931 0.000000 -0.034161 0.003774 0.499971 -0.004169 48 H -0.000199 0.000001 0.003667 -0.031322 -0.004169 0.502089 Mulliken charges: 1 1 S -0.137523 2 F -0.119032 3 F -0.181002 4 O -0.188806 5 N 0.188188 6 N 0.314403 7 N -0.168171 8 N -0.215390 9 N -0.250536 10 C 1.032377 11 C 0.026547 12 C -1.162271 13 C 0.813602 14 C -0.896707 15 C 0.298528 16 C -1.316739 17 C 0.032503 18 C -0.150094 19 C 0.295048 20 C -0.181681 21 C -0.010625 22 C -0.110843 23 C -0.811040 24 C 1.092638 25 C -0.090187 26 C -0.508588 27 C -0.227151 28 C -0.739351 29 C -0.743579 30 C 2.052599 31 C -1.831250 32 H 0.257423 33 H 0.326588 34 H 0.256967 35 H 0.190036 36 H 0.147686 37 H 0.172652 38 H 0.332463 39 H 0.215184 40 H 0.267233 41 H 0.245657 42 H 0.203497 43 H 0.347258 44 H 0.204475 45 H 0.102806 46 H 0.139987 47 H 0.241581 48 H 0.242640 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.137523 2 F -0.119032 3 F -0.181002 4 O 0.143657 5 N 0.188188 6 N 0.314403 7 N -0.168171 8 N -0.215390 9 N -0.250536 10 C 1.032377 11 C 0.283970 12 C -0.578716 13 C 0.813602 14 C -0.386333 15 C 0.298528 16 C -1.316739 17 C 0.247688 18 C -0.150094 19 C 0.562281 20 C 0.063976 21 C 0.192872 22 C 0.236415 23 C -0.811040 24 C 1.092638 25 C 0.114288 26 C -0.405782 27 C -0.087164 28 C -0.497770 29 C -0.500939 30 C 2.052599 31 C -1.831250 APT charges: 1 1 S -0.199946 2 F -0.723819 3 F -0.783188 4 O -0.914298 5 N -0.365466 6 N -0.686937 7 N -0.455587 8 N -0.651863 9 N -0.712566 10 C 0.714326 11 C 0.077769 12 C 0.327713 13 C -0.245489 14 C 0.006622 15 C 0.492880 16 C 0.785000 17 C 0.028720 18 C 0.070149 19 C -0.276331 20 C -0.210244 21 C 0.425002 22 C -0.026648 23 C 0.897012 24 C 0.454073 25 C 0.343524 26 C -0.255015 27 C -0.279451 28 C 0.098079 29 C 0.123813 30 C -0.217533 31 C 0.631964 32 H 0.005410 33 H -0.014455 34 H 0.054748 35 H 0.023011 36 H -0.012554 37 H -0.014259 38 H 0.505135 39 H 0.116785 40 H 0.119034 41 H 0.087647 42 H 0.123553 43 H 0.126255 44 H 0.091123 45 H 0.068297 46 H 0.108744 47 H 0.070669 48 H 0.068593 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.199946 2 F -0.723819 3 F -0.783188 4 O -0.409163 5 N -0.365466 6 N -0.686937 7 N -0.455587 8 N -0.651863 9 N -0.712566 10 C 0.714326 11 C 0.083179 12 C 0.368006 13 C -0.245489 14 C 0.002820 15 C 0.492880 16 C 0.785000 17 C 0.145505 18 C 0.070149 19 C -0.157297 20 C -0.122597 21 C 0.548555 22 C 0.099606 23 C 0.897012 24 C 0.454073 25 C 0.434647 26 C -0.186718 27 C -0.170707 28 C 0.168747 29 C 0.192406 30 C -0.217533 31 C 0.631964 Electronic spatial extent (au): = 17696.9546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3683 Y= -3.7272 Z= 5.7263 Tot= 8.6892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -269.7469 YY= -196.9542 ZZ= -170.7498 XY= -5.5161 XZ= 27.5119 YZ= -6.6100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2633 YY= 15.5294 ZZ= 41.7338 XY= -5.5161 XZ= 27.5119 YZ= -6.6100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -651.2165 YYY= -1.9552 ZZZ= -35.1548 XYY= 19.6532 XXY= -142.3622 XXZ= 247.6177 XZZ= -24.1854 YZZ= 14.3208 YYZ= -39.5825 XYZ= 30.3827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28016.9152 YYYY= -3242.9862 ZZZZ= -1988.7459 XXXY= -830.5065 XXXZ= 1732.2014 YYYX= 402.1613 YYYZ= -22.5972 ZZZX= 49.4746 ZZZY= 117.8861 XXYY= -4145.9089 XXZZ= -3558.4308 YYZZ= -864.9564 XXYZ= 58.5452 YYXZ= 72.3571 ZZXY= -53.7176 N-N= 3.073009141259D+03 E-N=-1.035383662780D+04 KE= 1.789679303268D+03 Exact polarizability: 560.746 47.998 312.157 -45.871 -52.843 426.384 Approx polarizability: 609.362 55.263 349.805 -58.242 -74.172 534.765 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 --- -8.1532 -2.2391 -0.0012 0.0006 0.0014 3.2860 Low frequencies --- 7.1139 12.9143 24.0653 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 72.9859033 209.7626612 90.0349387 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 -- -7.4827 12.7793 23.8782 Red. masses -- 3.7017 9.6510 7.8959 Frc consts -- 0.0001 0.0009 0.0027 IR Inten -- 0.0081 0.7919 0.6229 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.02 -0.18 -0.05 -0.03 0.03 -0.10 2 9 0.00 -0.02 -0.01 0.04 0.05 0.04 0.11 0.01 0.02 3 9 -0.00 0.01 -0.01 -0.07 0.11 0.17 -0.06 -0.06 0.21 4 8 -0.00 0.02 0.00 -0.02 -0.11 -0.09 -0.07 0.05 -0.12 5 7 -0.00 -0.01 0.02 0.12 -0.01 -0.10 -0.03 0.01 -0.05 6 7 0.00 0.01 -0.01 -0.03 -0.05 -0.02 0.03 0.05 -0.08 7 7 -0.01 0.01 0.03 0.13 -0.05 -0.12 -0.14 0.02 -0.07 8 7 -0.01 -0.01 0.04 0.19 0.04 -0.11 -0.10 -0.04 0.03 9 7 0.01 -0.03 -0.01 -0.07 0.27 0.13 0.16 -0.14 0.18 10 6 -0.00 0.00 -0.00 0.01 -0.06 -0.05 -0.01 0.04 -0.09 11 6 0.00 0.00 -0.01 -0.02 -0.07 -0.04 0.02 0.04 -0.13 12 6 -0.00 -0.01 0.01 0.08 -0.03 -0.08 0.03 0.04 -0.09 13 6 -0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.01 14 6 0.00 0.01 -0.02 -0.04 -0.08 -0.03 0.05 0.09 -0.16 15 6 0.00 -0.00 -0.01 -0.02 -0.09 -0.04 0.01 0.05 -0.11 16 6 0.00 -0.00 -0.01 0.00 0.04 0.05 0.04 -0.00 0.04 17 6 -0.00 0.02 -0.00 -0.05 -0.03 0.02 -0.10 -0.00 0.01 18 6 -0.00 0.01 -0.01 -0.03 -0.07 -0.01 0.01 0.04 -0.05 19 6 0.00 -0.00 -0.01 -0.01 0.08 0.11 0.03 -0.02 0.12 20 6 -0.00 0.02 -0.00 -0.07 0.01 0.08 -0.11 -0.03 0.09 21 6 -0.00 -0.01 0.03 0.16 0.04 -0.09 -0.01 -0.02 0.02 22 6 -0.00 -0.01 -0.01 -0.02 -0.15 -0.03 -0.03 0.03 -0.06 23 6 -0.00 0.01 -0.01 -0.05 0.07 0.12 -0.05 -0.04 0.14 24 6 -0.00 0.01 -0.00 -0.04 -0.01 0.01 0.03 0.02 -0.00 25 6 -0.01 0.00 0.04 0.17 -0.02 -0.13 -0.17 -0.01 -0.02 26 6 -0.05 0.24 0.06 -0.05 0.05 0.04 0.01 -0.02 0.04 27 6 0.05 -0.22 -0.06 -0.03 -0.01 0.01 0.09 0.03 0.01 28 6 -0.04 0.23 0.06 -0.06 0.12 0.07 0.04 -0.06 0.08 29 6 0.05 -0.23 -0.06 -0.03 0.06 0.04 0.12 -0.01 0.05 30 6 0.00 -0.01 -0.00 -0.05 0.13 0.07 0.09 -0.05 0.09 31 6 0.01 -0.02 -0.00 -0.06 0.20 0.10 0.13 -0.10 0.14 32 1 0.00 -0.01 -0.02 -0.03 -0.05 -0.04 0.03 -0.00 -0.15 33 1 -0.00 -0.01 0.01 0.09 -0.07 -0.12 0.03 0.07 -0.16 34 1 -0.00 -0.02 0.01 0.09 0.01 -0.06 0.10 0.02 -0.07 35 1 0.00 0.02 -0.02 -0.03 -0.11 -0.03 0.06 0.12 -0.14 36 1 0.00 0.02 -0.03 -0.05 -0.05 -0.04 0.06 0.09 -0.18 37 1 0.00 0.01 -0.03 -0.08 -0.09 -0.02 0.06 0.08 -0.19 38 1 -0.00 0.02 0.01 0.02 -0.10 -0.10 -0.11 0.04 -0.12 39 1 -0.00 0.03 0.00 -0.07 -0.08 -0.01 -0.15 0.01 -0.02 40 1 0.00 -0.01 -0.01 0.00 0.13 0.14 0.08 -0.03 0.15 41 1 -0.00 0.03 -0.00 -0.10 -0.00 0.08 -0.17 -0.04 0.11 42 1 -0.00 -0.02 0.03 0.16 0.08 -0.08 0.07 -0.04 0.04 43 1 0.00 -0.03 -0.01 -0.02 -0.18 -0.03 -0.05 0.02 -0.04 44 1 -0.01 0.01 0.05 0.18 -0.03 -0.15 -0.25 -0.01 -0.02 45 1 -0.09 0.44 0.11 -0.06 0.06 0.04 -0.04 -0.03 0.03 46 1 0.08 -0.39 -0.11 -0.01 -0.06 -0.01 0.11 0.06 -0.02 47 1 -0.08 0.40 0.11 -0.08 0.17 0.09 0.02 -0.09 0.11 48 1 0.09 -0.41 -0.11 -0.03 0.06 0.04 0.16 0.00 0.05 4 5 6 A A A Frequencies -- 36.0800 40.7265 48.1216 Red. masses -- 9.7559 7.2891 7.5775 Frc consts -- 0.0075 0.0071 0.0103 IR Inten -- 0.1920 2.3848 0.2947 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.05 0.04 -0.13 -0.01 -0.08 0.22 0.03 2 9 0.03 -0.09 -0.03 -0.05 0.33 0.06 -0.01 0.07 -0.02 3 9 -0.05 0.40 0.05 0.06 -0.04 -0.05 -0.01 0.05 -0.01 4 8 0.06 -0.08 0.01 0.04 0.02 -0.00 0.01 -0.08 -0.06 5 7 -0.05 -0.09 -0.02 -0.02 0.02 0.01 0.05 -0.08 0.02 6 7 0.04 -0.06 0.02 0.00 0.01 0.02 0.01 -0.14 -0.05 7 7 -0.11 -0.10 -0.04 -0.19 -0.01 -0.06 -0.10 -0.10 -0.04 8 7 -0.23 -0.22 -0.10 -0.11 -0.05 0.08 0.18 0.01 0.25 9 7 0.00 0.05 -0.02 -0.02 0.07 -0.00 -0.03 0.08 0.03 10 6 0.05 -0.07 0.01 0.03 0.04 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.06 0.03 -0.00 0.04 0.03 0.00 -0.08 -0.06 12 6 0.02 -0.05 -0.00 0.05 0.06 -0.01 0.06 -0.08 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.05 -0.00 0.01 -0.05 -0.04 14 6 0.05 -0.08 0.05 -0.03 0.00 0.05 0.01 -0.08 -0.06 15 6 0.04 -0.04 0.03 0.01 -0.00 0.02 -0.01 -0.05 -0.04 16 6 0.02 -0.01 -0.01 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.04 0.05 0.01 0.08 -0.11 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.01 0.02 0.02 -0.07 -0.00 -0.03 0.01 -0.01 19 6 -0.01 0.13 0.00 0.00 0.16 0.01 -0.02 0.06 -0.01 20 6 0.01 0.19 0.02 0.09 -0.14 -0.06 0.01 -0.07 -0.05 21 6 -0.13 -0.17 -0.06 0.02 0.00 0.09 0.21 -0.01 0.19 22 6 0.04 0.05 0.03 0.05 -0.16 -0.02 -0.08 0.22 0.03 23 6 -0.01 0.24 0.02 0.05 -0.01 -0.04 -0.01 0.01 -0.03 24 6 0.04 -0.01 0.01 0.02 -0.05 -0.01 -0.02 -0.02 -0.02 25 6 -0.21 -0.18 -0.09 -0.24 -0.05 -0.01 -0.01 -0.04 0.11 26 6 0.04 -0.00 -0.00 0.02 -0.03 -0.01 -0.02 -0.03 -0.01 27 6 0.02 -0.01 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 28 6 0.04 0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 29 6 0.02 0.00 -0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 31 6 0.01 0.03 -0.02 -0.01 0.04 -0.00 -0.02 0.04 0.02 32 1 0.04 -0.05 0.04 -0.02 0.07 0.04 -0.01 -0.08 -0.06 33 1 0.01 0.00 -0.02 0.05 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.05 -0.06 0.01 0.12 0.06 0.02 0.12 -0.09 -0.03 35 1 0.05 -0.09 0.04 -0.03 -0.02 0.04 0.03 -0.08 -0.05 36 1 0.05 -0.08 0.05 -0.03 0.01 0.06 0.02 -0.07 -0.07 37 1 0.04 -0.07 0.06 -0.04 0.01 0.07 0.00 -0.08 -0.06 38 1 0.03 -0.09 -0.02 -0.04 0.00 -0.06 -0.04 -0.09 -0.08 39 1 0.05 0.03 0.01 0.11 -0.21 -0.06 0.03 -0.16 -0.07 40 1 -0.02 0.16 0.00 -0.03 0.26 0.03 -0.03 0.13 0.00 41 1 0.01 0.27 0.04 0.13 -0.27 -0.10 0.02 -0.11 -0.06 42 1 -0.10 -0.17 -0.05 0.14 0.02 0.15 0.35 0.02 0.26 43 1 0.03 0.10 0.04 0.06 -0.24 -0.04 -0.11 0.37 0.07 44 1 -0.28 -0.21 -0.12 -0.36 -0.09 -0.05 -0.09 -0.05 0.11 45 1 0.05 -0.01 -0.00 0.02 -0.03 -0.01 -0.02 -0.04 -0.01 46 1 0.02 -0.02 0.01 0.01 -0.07 -0.01 -0.01 -0.04 -0.02 47 1 0.04 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.00 0.00 48 1 0.01 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 55.9572 66.1044 71.4606 Red. masses -- 9.2407 6.0590 7.2023 Frc consts -- 0.0170 0.0156 0.0217 IR Inten -- 0.9308 0.5652 0.5338 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.15 0.01 -0.03 0.04 -0.03 0.11 0.00 -0.04 2 9 0.01 -0.01 0.02 -0.04 0.18 0.05 -0.16 -0.01 0.03 3 9 0.02 -0.09 0.01 -0.01 0.01 0.03 -0.09 0.09 -0.06 4 8 -0.01 0.06 0.04 -0.01 -0.00 -0.01 -0.07 -0.05 0.06 5 7 -0.02 0.05 0.01 0.05 -0.05 0.05 -0.08 -0.02 0.01 6 7 0.03 -0.14 -0.06 -0.01 -0.03 -0.04 -0.00 0.05 -0.07 7 7 0.06 0.08 0.05 0.24 0.09 0.19 -0.03 -0.05 0.01 8 7 -0.10 -0.01 -0.09 -0.11 -0.16 -0.06 0.07 0.09 0.02 9 7 -0.03 0.39 0.17 0.03 -0.06 0.02 0.20 -0.02 0.20 10 6 -0.01 0.05 0.03 0.01 -0.03 -0.01 -0.07 -0.05 0.05 11 6 -0.02 0.04 0.02 -0.00 -0.04 -0.05 -0.02 -0.01 0.09 12 6 -0.02 0.05 0.03 0.03 -0.06 0.01 -0.12 -0.04 0.05 13 6 -0.01 0.05 0.03 0.00 -0.01 0.00 -0.07 -0.08 0.03 14 6 -0.07 0.04 0.02 0.00 -0.01 -0.07 -0.10 -0.10 0.15 15 6 -0.00 0.01 -0.02 -0.00 -0.04 -0.04 0.02 0.03 -0.01 16 6 0.00 0.00 0.02 -0.02 0.09 0.03 -0.11 -0.02 0.01 17 6 -0.02 0.07 0.04 0.02 -0.12 -0.02 -0.03 -0.11 0.00 18 6 0.03 -0.15 -0.07 -0.02 0.03 -0.03 0.04 0.04 -0.11 19 6 0.01 -0.04 0.02 -0.02 0.11 0.04 -0.12 0.03 -0.02 20 6 -0.01 0.03 0.03 0.02 -0.12 -0.02 -0.03 -0.07 -0.03 21 6 -0.11 0.00 -0.08 -0.16 -0.20 -0.11 -0.01 0.06 0.02 22 6 0.01 -0.01 -0.04 -0.03 0.08 -0.02 0.10 0.01 -0.11 23 6 0.01 -0.03 0.02 -0.00 -0.00 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.23 -0.09 -0.02 0.04 -0.02 0.04 0.04 -0.11 25 6 0.01 0.04 -0.01 0.14 0.02 0.12 0.06 0.01 0.01 26 6 0.04 -0.21 -0.07 -0.03 0.04 -0.01 0.02 0.03 -0.07 27 6 0.08 -0.26 -0.09 -0.01 0.05 -0.01 0.10 0.05 -0.10 28 6 0.03 -0.12 -0.02 -0.02 0.02 0.00 0.04 0.02 -0.01 29 6 0.07 -0.17 -0.05 0.00 0.04 -0.00 0.13 0.04 -0.05 30 6 0.04 -0.07 -0.01 -0.00 0.02 0.00 0.10 0.02 -0.01 31 6 0.00 0.16 0.08 0.01 -0.02 0.01 0.15 0.01 0.08 32 1 -0.01 0.06 0.03 -0.00 -0.06 -0.06 0.03 0.03 0.16 33 1 -0.02 0.06 0.05 0.04 -0.07 -0.00 -0.12 -0.06 0.10 34 1 -0.04 0.06 0.03 0.05 -0.08 0.01 -0.17 -0.02 0.03 35 1 -0.10 0.03 -0.01 -0.00 0.01 -0.07 -0.19 -0.13 0.06 36 1 -0.09 0.05 0.05 0.00 -0.01 -0.08 -0.13 -0.17 0.26 37 1 -0.07 0.04 0.00 0.01 -0.02 -0.10 -0.03 -0.06 0.18 38 1 0.03 0.06 0.05 0.08 0.01 0.06 -0.07 -0.06 0.05 39 1 -0.03 0.11 0.05 0.04 -0.20 -0.04 0.01 -0.16 0.01 40 1 0.03 -0.09 0.01 -0.04 0.20 0.07 -0.16 0.09 -0.02 41 1 -0.02 0.05 0.04 0.04 -0.21 -0.04 0.01 -0.09 -0.04 42 1 -0.19 -0.03 -0.12 -0.33 -0.32 -0.24 -0.03 0.10 0.03 43 1 0.01 0.03 -0.03 -0.05 0.14 -0.00 0.13 -0.01 -0.14 44 1 0.05 0.06 -0.00 0.25 0.10 0.20 0.12 0.01 0.00 45 1 0.03 -0.22 -0.07 -0.04 0.03 -0.01 -0.02 0.02 -0.07 46 1 0.09 -0.30 -0.12 -0.00 0.06 -0.02 0.12 0.07 -0.14 47 1 0.01 -0.07 0.00 -0.02 0.01 0.01 0.01 0.00 0.02 48 1 0.08 -0.15 -0.05 0.01 0.04 -0.00 0.17 0.05 -0.05 10 11 12 A A A Frequencies -- 94.2297 120.4593 139.1201 Red. masses -- 5.8629 4.2083 8.4289 Frc consts -- 0.0307 0.0360 0.0961 IR Inten -- 3.7703 3.1526 7.1548 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.03 0.02 -0.01 0.02 0.00 -0.03 0.05 2 9 -0.02 -0.02 -0.03 0.09 -0.01 -0.07 0.15 -0.06 -0.03 3 9 -0.09 0.13 0.06 -0.01 -0.01 0.04 0.06 0.12 0.08 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.09 0.05 0.06 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.08 -0.07 0.02 -0.01 6 7 0.05 0.09 0.07 -0.02 0.03 0.02 -0.09 0.03 0.03 7 7 -0.02 0.05 0.01 0.00 0.15 0.02 -0.04 0.01 -0.00 8 7 0.03 0.10 0.05 -0.04 -0.01 0.12 -0.00 0.07 -0.00 9 7 -0.08 0.12 -0.13 0.00 -0.00 0.02 0.08 -0.04 0.38 10 6 -0.03 -0.02 -0.05 0.01 -0.00 -0.08 0.04 0.02 0.02 11 6 0.06 0.04 -0.03 -0.02 0.02 0.06 0.00 0.00 0.02 12 6 -0.11 -0.01 -0.04 0.04 0.05 -0.13 -0.05 0.03 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.07 0.09 -0.04 -0.03 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.21 0.10 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.05 -0.01 0.06 16 6 -0.03 -0.04 -0.03 0.04 -0.01 -0.05 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.11 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.00 0.01 -0.07 0.03 -0.01 19 6 -0.05 0.03 0.00 0.04 -0.02 -0.02 0.10 -0.00 0.02 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.11 -0.13 -0.02 21 6 -0.07 0.02 -0.03 -0.03 -0.08 -0.01 -0.05 0.05 -0.01 22 6 0.03 -0.06 0.06 0.02 -0.03 0.00 -0.01 0.01 -0.01 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 -0.00 -0.00 -0.11 0.02 -0.09 25 6 0.06 0.11 0.07 -0.01 0.14 0.14 0.00 0.04 -0.00 26 6 0.08 -0.05 0.04 -0.01 -0.00 -0.00 -0.11 0.01 -0.11 27 6 0.03 -0.07 0.06 -0.01 -0.00 -0.00 -0.15 -0.00 -0.10 28 6 0.07 -0.06 0.01 -0.01 -0.00 -0.00 -0.13 -0.02 -0.14 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.00 -0.15 -0.03 -0.14 30 6 0.04 -0.06 0.00 -0.01 -0.00 -0.00 -0.14 -0.03 -0.14 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.08 -0.03 0.02 32 1 0.05 -0.03 -0.08 -0.03 0.15 0.13 -0.04 -0.04 -0.05 33 1 -0.12 0.00 0.01 0.04 0.08 -0.20 -0.07 0.05 0.09 34 1 -0.14 -0.02 -0.06 0.12 0.04 -0.10 -0.09 0.02 0.01 35 1 0.24 0.16 -0.00 -0.11 -0.32 0.12 0.17 0.11 0.05 36 1 0.26 0.02 -0.14 -0.11 -0.20 0.28 0.14 0.09 -0.13 37 1 0.26 0.10 -0.07 -0.11 -0.13 0.35 0.07 0.05 -0.05 38 1 -0.07 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.05 0.06 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.12 -0.18 -0.06 40 1 -0.06 0.12 0.04 0.07 -0.04 -0.00 0.10 0.05 0.04 41 1 -0.03 -0.19 -0.05 -0.07 0.04 -0.00 0.10 -0.18 -0.03 42 1 -0.12 -0.01 -0.06 -0.04 -0.20 -0.07 -0.06 0.07 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.03 44 1 0.15 0.17 0.13 -0.01 0.23 0.24 0.03 0.05 0.00 45 1 0.10 -0.04 0.05 -0.01 0.00 -0.00 -0.10 0.02 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.00 -0.08 47 1 0.09 -0.05 -0.01 -0.01 -0.00 -0.00 -0.11 -0.02 -0.17 48 1 -0.01 -0.09 0.03 -0.01 -0.00 -0.00 -0.16 -0.04 -0.14 13 14 15 A A A Frequencies -- 142.9835 160.2394 182.5331 Red. masses -- 8.0575 6.0280 6.9482 Frc consts -- 0.0971 0.0912 0.1364 IR Inten -- 8.0652 4.5997 2.5044 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.07 0.02 0.05 0.04 0.11 -0.02 0.03 -0.01 2 9 -0.08 0.05 0.01 -0.09 0.06 0.01 -0.09 -0.21 0.04 3 9 -0.02 -0.08 -0.06 -0.05 -0.08 -0.05 -0.03 0.14 -0.06 4 8 -0.06 -0.07 -0.07 -0.05 -0.06 -0.07 -0.12 0.03 -0.06 5 7 0.13 -0.03 0.02 0.02 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.07 0.27 0.09 0.03 -0.12 0.06 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 -0.00 8 7 0.01 -0.12 0.00 -0.00 -0.03 0.03 -0.08 -0.10 -0.01 9 7 -0.00 0.21 0.15 0.12 -0.15 0.13 -0.01 -0.03 0.00 10 6 -0.01 -0.03 -0.03 -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 0.10 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.04 13 6 -0.04 0.03 0.01 -0.05 0.00 0.00 -0.02 -0.01 0.09 14 6 0.15 0.00 0.01 0.22 0.07 -0.04 -0.05 0.07 0.02 15 6 -0.02 0.09 0.06 0.01 -0.00 0.09 -0.01 0.05 0.00 16 6 -0.06 0.03 0.00 -0.07 0.02 -0.00 -0.04 -0.09 0.04 17 6 -0.06 0.10 0.03 -0.08 0.08 0.02 0.04 -0.15 0.04 18 6 -0.05 0.24 0.06 0.06 -0.16 0.01 -0.00 -0.03 -0.01 19 6 -0.05 0.00 -0.02 -0.06 -0.00 -0.02 -0.04 -0.06 -0.01 20 6 -0.06 0.11 0.02 -0.08 0.10 0.02 0.07 -0.19 -0.03 21 6 0.09 -0.09 0.02 0.02 -0.04 -0.02 0.15 -0.00 0.03 22 6 -0.00 0.11 0.04 0.08 -0.13 0.03 -0.00 -0.05 -0.02 23 6 -0.05 0.01 -0.02 -0.07 0.01 -0.01 -0.00 -0.05 -0.03 24 6 -0.04 0.12 0.01 0.03 -0.10 -0.03 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.03 -0.11 -0.00 -0.03 26 6 -0.01 0.00 -0.03 0.04 -0.01 -0.05 -0.01 -0.02 0.00 27 6 -0.03 0.00 -0.03 -0.03 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 0.02 -0.17 -0.09 -0.01 0.12 -0.06 -0.02 0.02 0.01 29 6 0.00 -0.17 -0.08 -0.08 0.10 -0.04 -0.02 0.02 0.01 30 6 0.02 -0.21 -0.10 -0.06 0.15 -0.06 -0.02 0.03 0.01 31 6 0.00 -0.05 -0.02 -0.01 0.05 -0.02 -0.02 0.01 0.01 32 1 -0.01 -0.03 -0.02 -0.01 -0.06 -0.07 -0.01 0.09 0.03 33 1 0.12 -0.08 -0.12 0.04 0.01 -0.12 0.23 0.00 -0.18 34 1 0.16 -0.04 -0.01 0.08 0.02 -0.04 0.27 0.15 0.03 35 1 0.22 0.02 0.08 0.39 0.12 0.11 -0.08 0.07 -0.01 36 1 0.19 -0.01 -0.09 0.30 0.13 -0.25 -0.06 0.06 0.06 37 1 0.13 0.01 0.05 0.14 0.04 -0.03 -0.02 0.08 0.01 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.08 0.04 -0.06 39 1 -0.07 0.14 0.04 -0.09 0.12 0.03 0.08 -0.20 0.06 40 1 -0.05 -0.04 -0.03 -0.05 -0.03 -0.02 -0.08 -0.03 -0.03 41 1 -0.05 0.15 0.02 -0.08 0.15 0.03 0.13 -0.26 -0.06 42 1 0.13 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.04 0.06 43 1 0.02 0.04 0.02 0.10 -0.14 0.01 0.00 -0.09 -0.02 44 1 -0.06 -0.10 -0.02 -0.02 0.06 0.06 -0.28 -0.04 -0.07 45 1 -0.01 0.05 -0.02 0.08 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.04 0.05 -0.01 -0.05 -0.08 0.00 -0.01 -0.03 -0.00 47 1 0.03 -0.22 -0.11 -0.00 0.18 -0.09 -0.02 0.03 0.01 48 1 0.00 -0.22 -0.10 -0.13 0.12 -0.03 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 196.6492 214.2226 223.2365 Red. masses -- 6.1980 3.8660 1.6413 Frc consts -- 0.1412 0.1045 0.0482 IR Inten -- 2.3498 4.5112 0.0483 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.03 0.02 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.02 -0.13 -0.03 0.01 -0.03 0.01 -0.02 -0.01 -0.01 5 7 -0.10 0.01 -0.17 -0.00 -0.01 0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.10 0.05 -0.04 0.00 0.07 -0.01 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -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 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.01 -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 -0.05 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.01 0.04 0.06 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.01 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.03 0.04 0.02 21 6 -0.06 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.04 -0.03 -0.11 -0.01 -0.05 -0.03 23 6 0.07 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.00 -0.07 -0.02 -0.12 -0.00 -0.03 -0.01 25 6 -0.02 0.17 0.06 0.01 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.02 0.03 0.01 -0.14 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 0.00 -0.10 -0.02 -0.02 -0.00 28 6 0.00 -0.03 0.00 -0.09 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.00 0.00 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.04 -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 0.12 0.02 -0.01 0.47 -0.07 0.25 -0.36 0.21 -0.20 36 1 0.01 0.21 -0.24 0.25 0.18 -0.27 0.00 -0.47 0.35 37 1 -0.18 -0.07 -0.18 -0.09 -0.06 0.15 0.57 0.18 -0.06 38 1 -0.01 -0.13 -0.10 0.02 -0.03 -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 0.05 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.02 -0.00 41 1 0.15 0.11 0.06 0.02 0.02 0.01 0.03 0.06 0.03 42 1 -0.06 -0.11 -0.12 -0.00 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.10 -0.07 -0.16 -0.00 -0.10 -0.03 44 1 0.01 0.27 0.16 0.01 -0.01 0.01 0.04 0.01 0.02 45 1 -0.03 0.03 0.01 -0.24 -0.08 -0.03 -0.02 -0.03 0.00 46 1 0.00 0.05 -0.00 0.08 0.02 -0.18 -0.02 -0.03 -0.00 47 1 0.00 -0.06 0.01 -0.15 -0.05 0.20 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 235.8546 236.6836 274.9803 Red. masses -- 7.4279 2.4603 6.0383 Frc consts -- 0.2434 0.0812 0.2690 IR Inten -- 1.0061 0.4739 0.7617 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.08 -0.04 0.08 -0.04 -0.04 0.09 2 9 0.07 -0.29 -0.06 0.02 0.01 -0.05 0.07 0.00 -0.00 3 9 0.06 -0.21 -0.06 -0.04 -0.01 0.02 0.04 0.03 -0.02 4 8 0.00 -0.02 -0.01 0.03 -0.01 0.03 -0.03 -0.08 -0.02 5 7 -0.02 -0.01 -0.02 0.04 0.04 -0.01 -0.04 -0.08 -0.05 6 7 -0.00 0.02 0.00 -0.03 -0.09 0.02 -0.12 0.18 0.11 7 7 -0.01 -0.00 -0.01 0.01 0.05 -0.01 -0.01 -0.06 -0.03 8 7 0.00 0.00 0.01 -0.02 -0.00 0.00 0.05 -0.03 0.03 9 7 -0.00 -0.01 -0.00 -0.03 0.02 -0.03 0.12 -0.08 -0.08 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 -0.04 0.02 -0.08 0.01 0.03 12 6 -0.01 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.06 0.03 -0.01 0.01 -0.04 -0.01 0.02 0.01 14 6 0.02 -0.01 0.00 -0.03 0.07 -0.07 -0.18 0.15 -0.09 15 6 -0.00 0.02 0.00 -0.01 -0.09 0.05 -0.09 0.04 0.08 16 6 -0.04 0.18 0.06 -0.01 0.01 -0.04 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 -0.03 -0.00 -0.04 0.02 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.06 0.09 0.05 19 6 -0.11 0.48 0.12 -0.01 0.00 -0.02 0.02 -0.02 0.01 20 6 0.02 -0.05 -0.01 -0.04 -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 -0.02 22 6 0.00 -0.01 -0.01 0.04 0.07 0.01 -0.05 0.06 0.05 23 6 -0.03 0.17 0.04 -0.03 -0.01 -0.01 0.04 -0.01 0.00 24 6 -0.00 -0.01 -0.00 -0.03 0.03 -0.03 0.01 -0.09 -0.04 25 6 0.00 0.01 0.01 -0.03 0.03 -0.00 0.04 -0.02 0.02 26 6 -0.00 -0.01 -0.00 -0.05 0.02 -0.01 0.05 -0.14 -0.08 27 6 -0.00 -0.01 -0.00 0.01 0.03 -0.03 0.08 -0.14 -0.06 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.03 0.03 0.03 -0.02 29 6 -0.00 0.00 0.00 0.03 -0.00 0.00 0.07 0.02 -0.01 30 6 -0.00 0.01 0.00 0.02 -0.03 0.03 0.05 0.19 0.02 31 6 -0.00 0.00 0.00 0.01 -0.03 0.03 0.08 0.17 0.01 32 1 0.01 -0.01 -0.00 -0.03 -0.07 -0.02 -0.09 -0.02 0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 0.02 -0.08 34 1 -0.01 -0.01 -0.01 0.01 0.05 0.00 0.06 -0.02 -0.01 35 1 -0.03 0.03 -0.02 -0.43 0.37 -0.24 -0.23 0.24 -0.08 36 1 0.02 -0.07 0.04 -0.09 -0.26 0.24 -0.23 0.29 -0.04 37 1 0.09 0.02 -0.01 0.43 0.20 -0.29 -0.23 0.07 -0.27 38 1 -0.00 -0.03 -0.03 0.02 -0.02 0.01 0.02 -0.08 -0.05 39 1 0.04 -0.13 -0.02 -0.05 -0.00 -0.05 0.03 -0.00 0.01 40 1 -0.14 0.56 0.14 0.00 0.00 -0.00 0.01 -0.02 -0.00 41 1 0.09 -0.32 -0.07 -0.05 -0.02 -0.02 0.03 -0.04 -0.01 42 1 -0.02 -0.02 -0.02 0.04 -0.00 0.00 -0.02 -0.10 -0.04 43 1 0.01 -0.03 -0.01 0.07 0.15 -0.01 -0.03 0.00 0.03 44 1 0.02 0.02 0.02 -0.06 0.03 -0.00 0.08 0.01 0.06 45 1 -0.01 -0.01 -0.00 -0.08 0.01 -0.01 0.08 -0.24 -0.11 46 1 0.00 -0.01 -0.00 0.02 0.05 -0.06 0.12 -0.21 -0.12 47 1 -0.01 0.00 0.00 -0.04 -0.04 0.06 0.01 0.03 0.01 48 1 0.00 0.00 0.00 0.07 -0.00 0.01 0.05 0.01 -0.01 22 23 24 A A A Frequencies -- 280.9653 283.7826 298.1510 Red. masses -- 6.3395 5.5929 8.8337 Frc consts -- 0.2949 0.2654 0.4627 IR Inten -- 0.3284 0.7544 6.0154 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.10 -0.09 0.18 0.06 0.00 -0.04 0.06 -0.08 2 9 -0.05 0.00 -0.01 -0.01 -0.00 0.01 -0.21 -0.05 -0.00 3 9 -0.04 -0.03 0.02 -0.00 0.00 -0.01 -0.10 -0.05 0.16 4 8 0.04 0.05 0.04 -0.06 0.06 -0.08 0.44 -0.12 0.25 5 7 0.04 0.07 0.03 -0.05 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.06 0.05 -0.03 0.09 0.06 -0.01 0.01 0.13 -0.02 7 7 0.01 0.07 0.02 -0.01 -0.09 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.03 -0.02 0.06 -0.03 0.02 0.02 -0.06 0.07 9 7 -0.05 -0.15 0.02 -0.15 -0.05 0.08 -0.01 -0.01 0.02 10 6 0.03 -0.00 0.00 0.02 0.03 -0.03 0.08 -0.03 0.08 11 6 0.07 -0.03 -0.03 0.05 0.08 -0.01 -0.00 -0.00 0.06 12 6 -0.01 0.02 0.03 0.01 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.03 -0.02 14 6 0.09 -0.12 0.03 -0.22 0.12 -0.06 -0.03 0.12 -0.03 15 6 0.08 -0.05 -0.06 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 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.01 0.14 0.02 0.08 0.02 -0.01 0.01 0.01 -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 0.02 0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.06 0.01 -0.01 -0.08 -0.03 0.07 -0.11 -0.06 22 6 -0.02 0.31 0.05 0.15 -0.00 -0.02 -0.00 -0.10 -0.04 23 6 -0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.03 -0.09 -0.00 0.03 0.00 0.03 0.01 -0.01 0.02 25 6 -0.04 0.03 -0.02 0.06 -0.04 0.02 -0.03 0.05 0.03 26 6 0.03 -0.19 -0.01 -0.02 -0.01 0.07 0.01 -0.00 0.02 27 6 -0.01 -0.18 -0.02 -0.07 -0.02 0.03 -0.01 -0.01 0.02 28 6 -0.03 0.01 0.02 -0.04 -0.02 0.05 0.00 -0.00 -0.00 29 6 -0.06 -0.02 0.01 -0.10 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.11 0.17 0.07 -0.13 -0.04 0.04 -0.02 -0.00 -0.00 31 6 -0.12 0.13 0.06 -0.15 -0.05 0.05 -0.02 -0.00 -0.00 32 1 0.08 -0.01 -0.00 0.08 0.11 0.03 0.05 -0.06 0.07 33 1 -0.01 -0.02 0.08 0.00 0.03 -0.05 0.00 -0.02 0.11 34 1 -0.06 0.02 0.01 0.05 -0.07 -0.04 -0.11 0.11 0.00 35 1 0.12 -0.19 0.02 -0.19 0.02 -0.08 -0.02 0.19 0.02 36 1 0.10 -0.17 0.02 -0.30 0.41 0.01 -0.04 0.21 -0.06 37 1 0.09 -0.08 0.14 -0.44 -0.01 -0.17 -0.08 0.06 -0.15 38 1 0.00 0.05 0.04 -0.06 0.07 -0.02 0.34 -0.16 -0.00 39 1 -0.03 0.00 -0.02 -0.00 -0.00 0.00 -0.04 0.00 -0.04 40 1 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.04 41 1 -0.03 0.04 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.02 0.08 0.03 -0.03 -0.10 -0.04 0.13 -0.21 -0.08 43 1 -0.05 0.45 0.09 0.19 -0.03 -0.05 -0.00 -0.22 -0.05 44 1 -0.08 0.01 -0.04 0.11 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.33 -0.05 -0.04 -0.01 0.07 0.01 0.01 0.02 46 1 -0.01 -0.29 -0.01 -0.11 -0.03 0.09 -0.02 -0.02 0.03 47 1 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.01 0.01 -0.02 48 1 -0.05 -0.04 0.00 -0.08 -0.02 0.02 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 314.8871 335.1235 353.0701 Red. masses -- 7.6849 6.8621 4.4159 Frc consts -- 0.4489 0.4541 0.3243 IR Inten -- 2.4207 12.8716 3.6829 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.01 -0.01 -0.04 -0.04 2 9 -0.24 -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 0.02 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.41 -0.03 -0.04 0.20 0.22 0.07 0.01 0.03 5 7 -0.03 -0.10 -0.13 0.10 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.04 -0.07 0.04 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 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.10 -0.06 -0.04 0.09 0.04 0.07 0.04 11 6 0.01 0.07 -0.08 -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 0.06 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 0.00 -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 0.03 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.08 -0.02 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 0.02 21 6 0.03 -0.13 -0.07 0.13 -0.14 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.04 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 0.01 -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 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.02 -0.05 -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 0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.19 -0.10 0.03 -0.06 0.03 -0.01 0.07 0.04 33 1 -0.01 0.00 0.07 -0.07 -0.20 0.18 0.16 0.30 -0.30 34 1 -0.08 -0.06 -0.09 -0.30 0.14 0.02 0.46 0.07 0.12 35 1 -0.01 -0.20 -0.02 0.07 -0.08 0.05 0.08 0.07 0.09 36 1 0.01 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.06 -0.03 0.20 -0.06 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.41 0.17 -0.23 0.18 0.24 0.09 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 0.11 -0.01 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.28 -0.01 42 1 0.04 -0.19 -0.09 0.21 -0.28 -0.11 -0.12 -0.02 -0.04 43 1 -0.03 0.09 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.03 44 1 0.05 0.05 0.07 -0.13 0.13 0.10 0.17 -0.00 0.04 45 1 -0.06 -0.01 -0.05 0.01 0.00 0.01 0.00 -0.00 0.00 46 1 0.05 0.04 -0.10 -0.00 -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 0.01 -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 -- 382.6712 395.5609 406.2701 Red. masses -- 6.2674 5.0806 2.8880 Frc consts -- 0.5407 0.4684 0.2809 IR Inten -- 0.7842 6.7338 0.3326 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 0.00 -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 0.00 -0.20 -0.01 -0.07 -0.05 0.01 0.02 -0.03 4 8 0.24 0.09 -0.04 0.04 0.02 -0.03 0.04 -0.02 -0.04 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.02 0.01 0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.00 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 0.01 -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 -0.01 0.02 -0.01 12 6 0.08 0.02 -0.05 0.04 0.04 -0.04 -0.07 -0.03 -0.00 13 6 0.06 -0.09 -0.01 0.06 -0.19 -0.05 -0.00 0.03 -0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.23 0.15 0.00 0.01 0.01 15 6 0.01 -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 0.02 0.14 -0.06 0.16 0.07 -0.00 -0.04 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.01 -0.00 0.01 22 6 0.03 -0.11 0.02 -0.06 0.09 0.04 0.00 0.01 0.00 23 6 -0.12 0.00 0.09 -0.06 0.12 0.04 0.01 -0.03 0.02 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.01 -0.01 -0.00 0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.03 0.03 -0.17 -0.05 27 6 0.00 -0.01 -0.06 -0.01 0.04 -0.04 -0.04 0.19 0.05 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.04 0.19 0.05 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 0.03 -0.18 -0.05 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.04 0.02 -0.02 0.02 0.00 -0.02 -0.00 32 1 0.01 0.00 -0.17 0.02 0.22 0.16 -0.01 0.04 -0.01 33 1 0.07 0.11 -0.12 0.05 0.08 -0.15 -0.08 -0.09 0.17 34 1 0.19 -0.08 -0.04 0.17 0.01 0.00 -0.22 -0.07 -0.09 35 1 -0.12 -0.28 -0.24 -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 -0.08 -0.01 0.20 0.08 0.01 0.02 0.02 38 1 0.20 0.09 -0.00 0.01 0.01 -0.04 0.08 -0.02 -0.05 39 1 -0.10 -0.12 -0.02 0.04 -0.30 -0.08 -0.03 0.05 0.01 40 1 0.03 -0.01 0.16 0.02 -0.01 0.03 0.01 0.00 0.04 41 1 -0.12 0.06 0.16 -0.08 0.27 0.09 -0.02 -0.06 0.02 42 1 -0.08 0.17 0.05 -0.01 -0.01 0.01 0.02 -0.01 0.01 43 1 0.05 -0.22 -0.00 -0.12 0.18 0.09 -0.01 0.06 0.01 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 -0.03 -0.04 0.08 -0.40 -0.11 46 1 0.03 -0.02 -0.09 0.00 0.08 -0.05 -0.08 0.39 0.10 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 -0.08 0.40 0.11 48 1 0.06 0.01 -0.02 0.04 -0.00 -0.02 0.08 -0.40 -0.11 31 32 33 A A A Frequencies -- 407.9879 443.3682 466.7169 Red. masses -- 2.8220 5.9012 5.0762 Frc consts -- 0.2768 0.6835 0.6515 IR Inten -- 1.2434 0.2926 0.1579 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.00 -0.09 -0.00 -0.03 -0.01 0.03 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.00 -0.00 -0.00 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 -0.00 -0.00 -0.01 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.01 -0.01 0.00 -0.03 5 7 -0.04 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 6 7 -0.02 0.05 0.01 0.22 0.01 0.13 0.01 -0.12 -0.04 7 7 -0.02 -0.01 0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.00 0.00 -0.06 -0.01 -0.04 0.03 -0.12 -0.03 10 6 -0.01 -0.05 0.09 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 0.01 -0.08 -0.00 0.14 0.00 -0.01 -0.01 0.02 0.04 12 6 0.16 0.07 0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 0.01 -0.06 0.00 -0.00 0.01 0.03 0.01 0.01 -0.00 14 6 -0.01 -0.06 -0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 -0.03 -0.01 0.15 0.02 -0.02 0.01 -0.07 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 0.04 -0.06 -0.02 -0.01 0.10 0.04 0.00 -0.01 -0.00 18 6 -0.01 0.02 -0.00 0.12 -0.01 0.18 -0.02 0.06 -0.00 19 6 -0.01 0.01 -0.06 -0.02 0.03 -0.03 0.01 -0.00 0.00 20 6 0.01 0.07 -0.04 0.03 -0.05 -0.04 -0.01 0.00 0.01 21 6 -0.03 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.05 -0.02 0.02 -0.07 0.19 0.02 -0.14 -0.05 23 6 -0.01 0.06 -0.04 0.00 -0.05 -0.05 -0.01 0.00 0.01 24 6 -0.00 0.01 0.01 -0.04 0.06 -0.15 -0.06 0.31 0.09 25 6 0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.02 -0.08 -0.02 -0.11 0.01 -0.13 0.00 0.02 0.02 27 6 -0.01 0.07 0.03 -0.01 0.05 -0.20 -0.00 0.02 0.02 28 6 -0.01 0.07 0.02 -0.08 -0.03 -0.00 0.04 -0.18 -0.05 29 6 0.01 -0.08 -0.02 0.06 0.02 -0.10 0.03 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.00 0.04 -0.02 0.10 0.03 31 6 -0.00 0.01 -0.00 0.02 -0.01 0.15 -0.06 0.29 0.06 32 1 0.03 -0.12 -0.01 0.22 -0.03 0.04 -0.03 0.04 0.04 33 1 0.18 0.22 -0.41 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 0.51 0.17 0.21 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 0.01 -0.07 -0.04 -0.06 -0.10 -0.09 0.02 0.09 0.07 36 1 -0.01 -0.03 -0.05 -0.09 0.10 0.10 0.03 0.02 0.01 37 1 -0.04 -0.09 -0.06 -0.11 -0.06 -0.04 0.05 0.06 0.03 38 1 -0.19 0.04 0.13 -0.10 -0.07 -0.03 0.02 0.01 -0.01 39 1 0.07 -0.10 -0.01 -0.02 0.19 0.07 -0.00 -0.02 -0.01 40 1 -0.04 -0.00 -0.09 -0.06 0.10 -0.03 0.02 -0.02 0.01 41 1 0.04 0.11 -0.04 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 -0.05 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.13 0.31 0.03 -0.13 -0.06 44 1 0.05 0.02 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.04 -0.17 -0.04 -0.24 -0.04 -0.15 0.06 -0.20 -0.04 46 1 -0.03 0.14 0.05 0.03 0.06 -0.27 0.03 -0.18 -0.03 47 1 -0.02 0.15 0.04 -0.12 -0.08 0.06 0.10 -0.46 -0.13 48 1 0.03 -0.18 -0.05 0.20 0.01 -0.09 0.08 -0.49 -0.12 34 35 36 A A A Frequencies -- 481.1974 516.4004 526.5970 Red. masses -- 3.0256 6.3299 5.8266 Frc consts -- 0.4128 0.9945 0.9520 IR Inten -- 13.0716 9.0769 37.8128 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 0.02 -0.02 -0.01 2 9 0.01 -0.04 -0.01 -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 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 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 -0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.04 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.08 11 6 -0.01 0.00 -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 -0.02 -0.04 -0.15 13 6 -0.05 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 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 0.04 -0.15 -0.04 -0.02 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 0.21 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.19 -0.10 0.02 -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 -0.00 0.03 0.01 -0.00 0.04 0.03 0.02 0.07 23 6 -0.03 0.11 0.02 0.09 -0.04 0.25 0.10 0.03 -0.04 24 6 0.00 0.00 -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 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.05 28 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -0.02 -0.01 29 6 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 31 6 -0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.03 0.02 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 0.01 -0.24 0.04 -0.06 -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 0.03 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.11 -0.06 -0.13 -0.21 -0.04 -0.02 0.04 0.02 0.06 39 1 0.14 -0.56 -0.13 -0.11 0.03 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.57 -0.15 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.29 -0.21 -0.02 -0.15 42 1 -0.01 -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 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 -0.03 48 1 0.02 0.01 -0.01 0.03 0.01 -0.02 0.07 -0.02 -0.05 37 38 39 A A A Frequencies -- 537.1991 565.6088 569.8046 Red. masses -- 8.8913 1.3892 3.0780 Frc consts -- 1.5118 0.2618 0.5888 IR Inten -- 12.8858 113.4354 53.7700 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 -0.02 0.01 2 9 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.01 0.02 -0.06 3 9 0.03 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 0.00 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 6 7 0.04 -0.01 0.04 -0.00 0.00 0.02 0.00 0.01 -0.00 7 7 0.00 0.00 0.00 0.00 0.01 0.01 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 0.29 0.09 -0.15 -0.01 0.02 0.01 0.02 -0.09 -0.03 10 6 -0.03 -0.01 -0.01 -0.00 -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 0.02 -0.04 12 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.00 -0.02 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.03 15 6 0.01 0.03 -0.02 0.00 -0.06 0.00 -0.02 0.10 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.06 -0.02 -0.02 17 6 -0.02 0.00 -0.02 0.01 -0.01 -0.01 0.06 -0.01 0.04 18 6 -0.08 -0.05 0.11 0.00 0.03 0.02 0.01 -0.07 -0.02 19 6 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.02 0.01 0.00 0.00 0.06 0.01 0.03 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 -0.03 0.01 -0.01 0.06 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 0.02 0.00 0.02 -0.11 -0.02 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.05 -0.01 0.01 -0.02 -0.01 -0.01 0.06 0.02 27 6 -0.17 -0.07 0.14 0.01 -0.02 -0.01 -0.01 0.07 0.02 28 6 -0.24 -0.04 -0.04 0.00 0.02 0.00 0.00 -0.04 -0.02 29 6 -0.12 -0.07 0.15 -0.00 0.02 -0.00 0.01 -0.04 -0.02 30 6 0.08 0.03 -0.04 -0.01 0.04 0.01 0.03 -0.17 -0.05 31 6 0.29 0.08 -0.06 0.01 -0.07 -0.00 -0.04 0.24 0.08 32 1 0.03 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.00 -0.04 33 1 0.00 -0.01 -0.08 -0.01 -0.00 -0.03 -0.01 0.01 -0.02 34 1 0.04 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.01 -0.02 35 1 -0.01 -0.02 -0.02 0.02 0.09 0.07 -0.00 -0.08 -0.06 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.02 -0.02 -0.00 37 1 -0.01 -0.01 -0.01 0.02 -0.00 -0.04 -0.03 -0.02 0.02 38 1 -0.04 -0.01 -0.01 0.78 0.20 0.51 0.56 0.11 0.32 39 1 -0.01 -0.01 -0.02 0.04 -0.01 0.02 0.09 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.01 -0.06 -0.01 -0.09 -0.03 -0.01 41 1 -0.04 -0.01 -0.02 0.00 -0.00 0.01 0.08 0.01 0.02 42 1 0.00 0.01 0.00 0.04 0.02 0.03 0.03 0.01 0.02 43 1 0.03 -0.01 0.15 0.00 -0.07 0.02 -0.01 0.10 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 -0.08 -0.03 -0.06 0.34 0.09 46 1 -0.13 -0.04 0.08 0.02 -0.08 -0.02 -0.07 0.33 0.10 47 1 -0.36 -0.11 0.13 0.01 -0.03 -0.02 -0.04 0.19 0.04 48 1 -0.32 -0.10 0.12 0.01 -0.03 -0.02 -0.05 0.18 0.04 40 41 42 A A A Frequencies -- 577.2125 579.8155 606.4384 Red. masses -- 7.0644 4.6860 3.7537 Frc consts -- 1.3867 0.9282 0.8134 IR Inten -- 0.4605 10.9593 23.5179 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.01 -0.04 0.07 -0.02 -0.05 0.08 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.12 -0.04 -0.02 0.08 3 9 -0.01 -0.00 -0.01 0.04 -0.01 0.08 -0.00 0.00 -0.06 4 8 -0.00 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 -0.03 0.01 -0.04 0.02 -0.06 -0.06 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 0.01 -0.01 0.02 9 7 -0.08 0.02 -0.13 0.00 0.06 0.00 0.03 0.01 -0.01 10 6 0.01 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 -0.13 0.08 0.02 -0.05 12 6 0.00 0.00 0.01 -0.02 0.01 -0.03 0.03 0.06 0.11 13 6 0.02 0.00 -0.00 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.01 -0.02 -0.01 -0.03 0.20 -0.03 0.03 0.18 -0.04 16 6 0.02 -0.01 -0.00 -0.15 -0.07 -0.02 0.14 -0.03 -0.02 17 6 -0.00 0.00 -0.00 0.09 0.00 0.08 -0.08 -0.00 -0.09 18 6 -0.01 0.01 -0.03 0.01 -0.05 -0.03 0.02 -0.07 -0.05 19 6 0.02 0.01 -0.01 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 -0.01 -0.00 0.00 0.11 0.02 0.04 -0.10 -0.03 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.02 22 6 -0.02 0.00 -0.04 -0.01 0.02 -0.02 -0.03 0.03 -0.04 23 6 -0.01 -0.00 -0.00 0.03 0.02 -0.01 -0.03 0.05 0.04 24 6 0.07 -0.02 0.12 -0.03 0.11 0.04 -0.02 0.03 0.02 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 26 6 0.05 -0.02 0.11 -0.01 -0.02 0.01 -0.03 0.01 0.02 27 6 0.08 -0.01 0.09 0.00 -0.03 0.01 -0.01 0.00 0.02 28 6 -0.13 0.03 -0.20 -0.02 -0.00 -0.01 -0.03 -0.02 -0.00 29 6 -0.07 0.05 -0.24 -0.01 0.00 0.00 -0.01 -0.02 0.01 30 6 -0.08 0.03 -0.15 -0.03 0.15 0.03 -0.01 0.04 0.01 31 6 0.23 -0.09 0.50 0.05 -0.15 -0.03 0.02 -0.01 -0.03 32 1 -0.03 0.00 0.01 0.05 0.08 -0.12 0.16 -0.05 -0.02 33 1 0.00 0.00 0.03 -0.01 0.00 -0.04 0.03 0.09 0.11 34 1 -0.01 0.00 0.01 0.00 -0.00 -0.02 0.03 0.13 0.14 35 1 0.01 0.03 0.03 -0.01 -0.24 -0.16 -0.02 -0.17 -0.14 36 1 0.02 -0.01 -0.02 -0.03 -0.08 0.03 -0.05 0.01 0.05 37 1 0.02 0.01 0.00 -0.05 0.01 0.14 -0.08 -0.06 0.01 38 1 -0.12 -0.02 -0.07 0.13 -0.02 -0.05 0.54 0.05 0.35 39 1 -0.02 0.00 -0.01 0.16 0.01 0.15 -0.12 0.00 -0.13 40 1 0.03 0.02 0.01 -0.27 -0.00 -0.05 0.21 0.02 0.06 41 1 -0.00 -0.00 -0.00 0.17 0.03 0.02 -0.16 -0.13 -0.03 42 1 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.01 -0.05 -0.03 43 1 0.02 -0.00 -0.07 -0.01 0.22 -0.02 -0.01 0.21 -0.05 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.26 0.01 0.13 0.06 -0.30 -0.07 -0.01 -0.08 -0.01 46 1 -0.04 -0.08 0.26 0.05 -0.29 -0.06 0.00 -0.07 -0.01 47 1 -0.02 0.09 -0.36 0.03 -0.27 -0.08 -0.02 -0.13 -0.01 48 1 -0.25 0.02 -0.26 0.02 -0.25 -0.07 -0.01 -0.11 -0.02 43 44 45 A A A Frequencies -- 612.3378 622.6710 639.5225 Red. masses -- 5.7347 5.3233 3.2496 Frc consts -- 1.2669 1.2160 0.7830 IR Inten -- 3.6643 12.6232 27.5851 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 0.11 0.04 -0.00 -0.10 -0.02 -0.01 0.00 2 9 0.01 -0.05 -0.01 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.01 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 0.00 0.04 0.02 -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 0.05 0.05 -0.14 -0.06 -0.05 0.10 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 -0.04 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.03 -0.01 -0.06 -0.01 -0.00 -0.10 -0.04 11 6 0.19 -0.03 0.07 -0.09 -0.05 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.10 -0.01 -0.05 -0.03 -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 0.06 0.06 -0.03 -0.04 -0.05 -0.00 0.02 0.02 15 6 0.14 -0.00 -0.06 -0.15 0.23 0.13 0.02 0.07 0.03 16 6 -0.09 0.29 0.08 0.07 0.17 0.00 0.04 -0.01 -0.02 17 6 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.05 18 6 -0.01 0.04 -0.07 0.03 -0.18 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 -0.00 0.03 0.06 0.09 0.06 -0.10 0.02 21 6 0.02 0.05 0.02 0.02 0.02 0.01 0.05 0.07 0.05 22 6 -0.06 -0.00 -0.10 0.02 0.05 0.07 -0.02 0.01 -0.02 23 6 0.07 -0.26 -0.06 -0.01 -0.21 -0.05 -0.07 0.21 0.05 24 6 -0.01 -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 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.00 -0.01 0.03 0.00 0.03 -0.01 0.00 0.01 0.01 28 6 -0.07 -0.01 0.00 0.06 -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 0.02 -0.00 0.02 0.00 31 6 0.02 0.02 -0.04 -0.01 -0.03 0.03 0.00 0.00 -0.01 32 1 0.25 -0.02 0.13 -0.13 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.07 -0.21 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.08 -0.05 0.06 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.07 0.01 -0.02 0.01 -0.02 -0.04 0.11 0.04 36 1 -0.08 0.26 0.18 -0.01 -0.03 -0.09 -0.04 0.15 0.05 37 1 -0.09 -0.05 -0.12 -0.02 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.06 0.04 0.13 -0.07 0.01 0.09 -0.25 0.00 0.02 39 1 -0.02 0.04 0.00 0.01 0.04 0.02 0.03 -0.02 0.01 40 1 -0.03 -0.04 -0.02 0.20 0.17 0.11 0.16 -0.34 -0.06 41 1 -0.14 0.44 0.10 0.04 0.42 0.15 0.21 -0.51 -0.10 42 1 0.06 0.11 0.07 0.05 0.06 0.04 0.16 0.18 0.15 43 1 0.04 -0.01 -0.18 -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 -0.02 -0.01 -0.04 45 1 -0.04 0.00 0.04 0.06 -0.09 -0.05 -0.01 -0.03 0.01 46 1 -0.01 0.01 0.04 0.03 -0.09 -0.05 0.01 -0.02 0.00 47 1 -0.08 0.01 0.03 0.10 -0.18 -0.07 -0.01 -0.06 -0.01 48 1 -0.06 0.02 0.01 0.07 -0.17 -0.05 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.2150 660.3465 682.1105 Red. masses -- 3.9542 6.9293 4.0177 Frc consts -- 1.0093 1.7803 1.1014 IR Inten -- 23.4480 2.7048 14.6034 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 0.02 0.01 -0.03 0.01 -0.01 0.04 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 0.00 0.00 -0.00 -0.09 -0.02 -0.02 4 8 0.01 0.04 -0.03 -0.00 -0.02 0.00 -0.02 -0.03 0.08 5 7 0.19 0.10 0.14 -0.07 -0.03 -0.05 0.02 0.02 0.02 6 7 -0.01 0.02 0.01 0.01 -0.02 0.06 0.06 -0.13 -0.05 7 7 -0.13 -0.05 -0.07 0.05 0.01 0.02 0.06 0.03 0.04 8 7 0.08 0.13 0.07 -0.03 -0.05 -0.02 0.11 0.07 0.08 9 7 0.01 -0.00 0.01 0.01 -0.01 0.05 0.01 -0.00 -0.00 10 6 0.02 -0.06 -0.04 -0.01 0.03 0.02 -0.11 -0.00 -0.02 11 6 0.04 -0.07 0.06 -0.03 0.03 -0.03 -0.07 0.07 -0.06 12 6 0.06 -0.12 -0.01 -0.02 0.06 0.02 -0.07 -0.02 -0.10 13 6 -0.01 -0.01 0.00 -0.00 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 0.05 0.05 -0.02 -0.01 0.02 -0.01 0.07 -0.07 16 6 -0.02 0.02 0.01 0.01 -0.02 -0.00 0.07 0.03 -0.02 17 6 -0.00 0.03 0.01 0.00 -0.02 -0.01 0.08 0.02 0.02 18 6 0.01 -0.07 -0.02 -0.00 0.01 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 0.00 0.01 0.00 0.08 0.02 -0.02 20 6 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.07 -0.00 0.07 21 6 -0.16 -0.06 -0.12 0.06 0.02 0.04 -0.06 -0.05 -0.04 22 6 -0.01 0.02 0.00 0.01 -0.01 0.05 0.01 -0.05 0.01 23 6 -0.01 0.05 0.01 0.01 -0.03 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.00 0.02 0.04 -0.01 0.07 -0.01 0.02 0.00 25 6 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.08 -0.07 -0.06 26 6 -0.04 -0.00 0.06 -0.16 -0.11 0.26 0.00 -0.07 -0.02 27 6 0.07 0.03 0.02 0.34 0.05 0.05 0.01 -0.06 -0.02 28 6 -0.06 -0.03 -0.01 -0.29 -0.05 -0.01 -0.02 0.04 0.01 29 6 0.04 0.01 -0.05 0.19 0.10 -0.22 -0.01 0.04 0.01 30 6 -0.01 0.02 -0.01 -0.03 0.01 -0.07 0.01 -0.07 -0.02 31 6 -0.02 0.01 -0.05 -0.13 0.04 -0.23 -0.00 0.01 -0.01 32 1 0.03 -0.05 0.07 -0.04 0.01 -0.05 -0.01 0.03 -0.03 33 1 0.09 -0.25 0.03 -0.03 0.10 0.02 -0.03 -0.07 -0.30 34 1 0.02 -0.14 -0.04 -0.02 0.06 0.02 0.10 0.02 -0.01 35 1 -0.04 0.10 0.04 0.01 -0.06 -0.03 0.04 -0.07 -0.01 36 1 -0.03 0.12 0.04 0.01 -0.06 -0.02 0.04 -0.11 -0.06 37 1 -0.03 -0.06 -0.14 0.01 0.02 0.05 0.02 0.07 0.15 38 1 0.02 0.05 0.12 0.01 -0.02 -0.05 0.03 -0.03 0.04 39 1 0.01 0.01 0.02 -0.00 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.01 -0.13 -0.04 -0.01 0.08 0.02 0.18 0.01 0.07 41 1 0.04 -0.12 -0.03 -0.03 0.07 0.02 0.13 0.01 0.05 42 1 -0.53 -0.26 -0.37 0.19 0.09 0.13 -0.21 -0.16 -0.15 43 1 -0.05 0.15 0.04 -0.04 -0.07 0.09 0.09 -0.37 -0.07 44 1 -0.07 -0.01 -0.07 0.03 0.01 0.03 -0.27 -0.21 -0.21 45 1 -0.01 -0.05 0.05 -0.09 -0.08 0.27 -0.02 0.04 0.01 46 1 0.07 -0.02 0.02 0.31 0.04 0.09 -0.00 0.04 0.00 47 1 -0.04 -0.08 -0.03 -0.25 -0.01 -0.06 -0.06 0.22 0.07 48 1 0.04 -0.05 -0.07 0.13 0.11 -0.23 -0.04 0.21 0.05 49 50 51 A A A Frequencies -- 689.2089 704.8384 731.8642 Red. masses -- 3.8744 5.6027 2.9167 Frc consts -- 1.0843 1.6399 0.9205 IR Inten -- 34.7442 8.7829 2.0666 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 -0.00 0.00 0.07 -0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 -0.01 -0.00 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 0.00 -0.02 -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 -0.03 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 0.03 -0.03 7 7 0.18 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 0.02 -0.00 9 7 -0.00 0.00 0.00 0.02 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 -0.04 -0.04 -0.08 0.05 12 6 -0.02 0.08 0.02 -0.09 0.00 -0.12 0.04 -0.07 -0.00 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.05 0.21 0.05 14 6 0.00 -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 -0.23 -0.22 0.02 0.05 -0.03 16 6 -0.03 -0.01 0.00 0.06 -0.03 -0.02 0.03 -0.17 -0.04 17 6 -0.04 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.06 -0.03 18 6 0.02 -0.12 -0.04 0.09 -0.20 -0.01 0.03 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 0.00 -0.02 0.03 0.01 20 6 -0.03 0.01 -0.03 0.08 0.02 0.07 -0.01 0.09 0.02 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 -0.07 -0.01 23 6 0.01 -0.00 -0.00 -0.02 -0.03 0.00 0.02 -0.08 -0.02 24 6 0.00 -0.02 -0.00 0.02 -0.06 -0.02 -0.01 0.09 0.02 25 6 -0.15 -0.14 -0.12 0.04 -0.00 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.04 0.01 -0.04 0.07 0.03 -0.00 -0.05 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.08 0.01 -0.00 -0.05 -0.02 28 6 0.01 -0.03 -0.01 -0.02 -0.07 -0.00 -0.02 0.05 0.02 29 6 0.00 -0.03 -0.01 0.01 -0.06 -0.02 -0.02 0.05 0.01 30 6 -0.01 0.04 0.01 -0.02 0.09 0.03 0.01 -0.10 -0.02 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.03 0.00 32 1 0.00 -0.01 0.00 -0.05 0.07 0.04 0.01 -0.04 0.12 33 1 -0.05 0.18 0.08 -0.04 -0.11 -0.30 0.02 -0.06 0.06 34 1 -0.04 0.07 0.01 0.06 0.02 -0.05 -0.02 -0.11 -0.04 35 1 -0.01 0.01 -0.00 0.13 0.07 0.16 0.01 0.16 0.12 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.19 0.03 0.03 -0.08 37 1 0.00 -0.02 -0.03 0.13 0.15 0.21 0.04 -0.04 -0.13 38 1 -0.08 -0.02 -0.09 0.04 -0.03 -0.02 -0.07 0.02 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.10 -0.32 -0.09 40 1 -0.07 0.02 -0.02 0.11 0.13 0.10 -0.13 0.46 0.12 41 1 -0.06 0.01 -0.02 0.12 0.07 0.07 -0.00 0.03 0.01 42 1 -0.13 -0.14 -0.10 -0.02 -0.04 -0.01 0.00 0.05 0.01 43 1 -0.04 0.19 0.04 -0.01 0.14 0.05 -0.10 0.50 0.11 44 1 -0.52 -0.39 -0.38 0.11 0.04 0.07 -0.03 0.00 -0.03 45 1 0.01 -0.02 -0.01 -0.05 0.00 0.01 0.00 -0.16 -0.04 46 1 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.01 -0.13 -0.03 47 1 0.03 -0.13 -0.04 0.01 -0.26 -0.04 -0.03 0.10 0.04 48 1 0.02 -0.13 -0.03 0.05 -0.25 -0.07 -0.03 0.14 0.04 52 53 54 A A A Frequencies -- 735.4633 742.6539 758.4051 Red. masses -- 2.2879 7.2786 4.7959 Frc consts -- 0.7291 2.3652 1.6253 IR Inten -- 29.1610 6.2086 10.0985 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 0.05 -0.03 5 7 0.01 0.03 0.01 0.01 -0.00 0.01 0.03 0.15 0.03 6 7 -0.02 0.05 0.02 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.00 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 0.01 -0.02 -0.00 -0.02 -0.05 0.05 -0.01 11 6 -0.00 0.03 -0.02 -0.06 0.04 -0.04 0.05 -0.17 0.14 12 6 -0.04 0.07 -0.01 -0.01 -0.07 -0.05 -0.20 0.29 -0.15 13 6 0.03 -0.11 -0.04 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 0.00 -0.05 -0.01 -0.00 -0.03 -0.07 0.03 0.08 0.07 16 6 -0.02 0.09 0.02 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.01 0.04 -0.01 -0.31 -0.18 0.39 -0.02 -0.03 0.05 18 6 0.01 -0.05 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 19 6 0.00 -0.02 0.00 0.19 0.08 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.05 -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 0.07 22 6 0.02 -0.09 -0.02 0.00 -0.01 0.02 0.01 -0.00 -0.03 23 6 -0.01 0.04 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.02 0.12 0.03 -0.01 0.02 0.01 0.03 -0.02 -0.02 25 6 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.04 27 6 0.02 -0.07 -0.02 0.01 -0.01 -0.00 -0.03 0.01 -0.02 28 6 -0.01 0.07 0.02 -0.01 0.01 0.00 -0.00 -0.03 0.02 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.13 -0.04 0.01 -0.02 -0.01 -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 -0.03 -0.04 0.05 -0.02 0.08 -0.16 0.17 33 1 -0.03 0.06 -0.04 0.00 -0.10 -0.09 -0.18 0.22 -0.14 34 1 -0.01 0.09 0.01 0.02 -0.08 -0.05 -0.17 0.33 -0.13 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 0.06 0.04 0.08 0.12 -0.01 -0.22 -0.39 38 1 0.02 -0.01 -0.01 0.09 0.00 0.07 -0.06 0.04 -0.06 39 1 -0.03 0.19 0.03 -0.29 -0.17 0.41 0.01 -0.10 0.05 40 1 0.06 -0.25 -0.06 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.00 -0.00 0.00 0.06 0.04 -0.07 0.05 -0.01 -0.01 42 1 0.00 -0.05 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.15 0.74 0.17 -0.03 0.11 0.05 0.02 0.01 -0.04 44 1 0.03 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.07 45 1 0.05 -0.24 -0.07 0.01 -0.05 -0.02 -0.06 0.06 0.05 46 1 0.04 -0.19 -0.05 0.02 -0.04 -0.02 -0.07 0.06 0.04 47 1 -0.02 0.13 0.03 -0.01 0.01 0.00 0.00 -0.01 0.02 48 1 -0.03 0.17 0.04 0.00 0.02 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.8038 774.2313 777.3118 Red. masses -- 3.2050 1.9767 6.7224 Frc consts -- 1.1219 0.6981 2.3931 IR Inten -- 25.2464 50.6304 6.7515 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.05 -0.00 0.01 -0.01 -0.07 -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 0.09 -0.01 -0.02 0.03 0.00 -0.01 -0.00 5 7 0.02 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.02 0.02 0.02 -0.02 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 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 11 6 0.19 0.10 -0.07 0.05 0.04 -0.03 -0.09 0.03 -0.03 12 6 -0.06 -0.02 -0.11 -0.01 -0.02 -0.02 0.04 -0.05 0.05 13 6 -0.03 0.10 0.02 -0.01 0.02 0.00 0.01 -0.04 -0.01 14 6 0.04 0.04 0.00 0.01 0.02 0.01 -0.02 0.00 -0.01 15 6 0.01 -0.12 0.15 -0.00 -0.03 0.04 -0.03 -0.02 0.07 16 6 0.03 -0.05 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.02 -0.06 -0.07 -0.03 0.12 0.01 0.16 0.05 -0.07 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 0.01 0.00 0.00 -0.02 -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 0.07 -0.05 0.03 -0.14 -0.05 0.10 0.05 -0.10 23 6 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 24 6 -0.01 0.06 0.01 0.02 -0.11 -0.03 0.18 0.06 -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 -0.01 0.01 -0.00 0.03 0.01 0.02 -0.08 0.29 27 6 0.00 -0.02 0.01 -0.01 0.02 0.01 -0.22 0.01 -0.18 28 6 0.01 0.03 0.01 0.02 -0.06 -0.01 0.01 -0.06 0.23 29 6 -0.01 0.03 0.01 0.01 -0.06 -0.02 -0.17 0.01 -0.16 30 6 0.01 -0.06 -0.02 -0.02 0.11 0.03 -0.11 -0.04 0.04 31 6 0.00 0.02 0.01 0.01 -0.03 -0.01 0.13 0.04 -0.06 32 1 0.11 -0.05 -0.22 0.02 0.00 -0.07 -0.13 0.04 -0.06 33 1 -0.04 -0.07 -0.21 0.00 -0.03 -0.05 0.04 -0.03 0.05 34 1 0.03 -0.03 -0.07 0.02 -0.03 -0.01 0.03 -0.05 0.05 35 1 -0.10 -0.34 -0.30 -0.02 -0.10 -0.08 0.03 0.00 0.03 36 1 -0.13 0.14 0.36 -0.03 0.02 0.10 0.03 -0.11 -0.09 37 1 -0.15 0.00 0.16 -0.04 0.03 0.09 0.03 0.06 0.09 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.01 -0.01 -0.01 39 1 0.07 -0.23 -0.05 0.02 -0.05 -0.01 -0.03 0.10 0.03 40 1 -0.00 0.21 0.07 0.00 0.05 0.02 0.02 -0.08 -0.02 41 1 0.03 -0.12 -0.02 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.00 -0.00 0.01 0.04 0.00 43 1 0.06 -0.22 -0.12 -0.16 0.79 0.17 0.04 -0.03 -0.06 44 1 0.03 0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 45 1 0.05 -0.15 -0.03 -0.05 0.27 0.08 -0.26 -0.13 0.27 46 1 0.02 -0.16 -0.02 -0.06 0.29 0.09 -0.41 -0.12 0.09 47 1 0.02 0.00 -0.01 0.01 0.00 -0.00 0.11 -0.01 0.11 48 1 -0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 835.7561 845.2759 854.1075 Red. masses -- 1.5028 1.3161 5.0570 Frc consts -- 0.6185 0.5540 2.1736 IR Inten -- 17.3626 8.6463 38.8385 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 -0.16 -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 0.00 0.04 -0.01 0.06 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 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 0.00 0.00 -0.00 -0.08 0.01 -0.00 12 6 0.00 -0.03 -0.03 -0.00 -0.00 -0.00 0.01 -0.01 0.04 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 -0.03 -0.02 -0.02 15 6 0.01 -0.00 0.02 0.00 -0.00 -0.00 0.03 -0.00 0.07 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 0.02 0.01 18 6 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.12 0.05 -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 -0.01 0.01 0.00 0.38 0.10 -0.08 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 0.02 0.00 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 26 6 -0.00 0.00 -0.01 0.02 -0.10 -0.03 -0.05 0.01 -0.10 27 6 0.01 -0.00 0.01 -0.01 0.04 0.01 0.05 -0.02 0.13 28 6 -0.01 0.00 -0.01 0.02 -0.08 -0.02 -0.12 0.00 -0.10 29 6 0.00 -0.00 0.01 -0.01 0.05 0.01 0.01 -0.03 0.15 30 6 0.00 0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.01 32 1 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.11 0.04 -0.01 33 1 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 34 1 -0.01 -0.05 -0.04 -0.00 -0.00 -0.00 0.04 0.00 0.05 35 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.04 0.04 0.05 36 1 -0.01 0.03 0.03 -0.00 0.00 0.00 0.04 -0.12 -0.14 37 1 -0.01 -0.03 -0.03 -0.00 0.00 0.00 0.05 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 0.11 -0.00 0.00 0.00 0.02 -0.08 -0.00 40 1 0.07 -0.27 -0.07 0.00 -0.00 -0.00 -0.00 0.07 0.02 41 1 -0.16 0.73 0.18 -0.00 0.01 0.00 0.05 -0.16 -0.04 42 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 43 1 0.03 0.01 -0.02 -0.02 0.03 0.01 0.60 0.17 -0.25 44 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 45 1 0.01 -0.00 -0.01 -0.12 0.59 0.16 0.05 0.05 -0.09 46 1 0.01 -0.00 0.01 0.06 -0.31 -0.08 0.09 -0.05 0.09 47 1 -0.01 -0.01 -0.00 -0.11 0.57 0.15 -0.19 -0.02 -0.00 48 1 -0.01 -0.01 0.01 0.06 -0.32 -0.09 -0.13 -0.11 0.13 61 62 63 A A A Frequencies -- 866.9086 867.7780 878.4896 Red. masses -- 1.6939 1.6079 1.4256 Frc consts -- 0.7500 0.7134 0.6482 IR Inten -- 51.5111 73.4236 21.9078 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 -0.01 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.02 -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 -0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 0.02 6 7 -0.00 0.02 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 0.01 0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.02 9 7 -0.00 0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 -0.02 0.08 0.02 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 0.02 -0.08 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.04 -0.17 -0.04 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.06 -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 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.02 0.10 0.03 0.00 -0.00 -0.00 24 6 -0.02 0.13 0.03 -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 -0.02 -0.01 -0.01 26 6 0.01 -0.05 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.02 -0.10 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.10 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.02 0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.01 -0.04 -0.01 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 0.01 -0.01 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 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 0.00 0.00 -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 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.00 -0.00 -0.00 -0.03 0.11 0.02 0.00 -0.00 0.01 40 1 0.00 -0.00 -0.00 -0.21 0.87 0.22 0.01 -0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.27 0.07 0.01 0.00 0.00 42 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.67 0.48 0.50 43 1 0.02 -0.08 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.13 0.09 0.10 45 1 -0.04 0.21 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 -0.11 0.55 0.15 -0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 -0.05 0.23 0.06 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.13 0.66 0.18 0.00 0.00 0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 902.2837 903.6428 917.2476 Red. masses -- 2.6700 1.4631 5.0992 Frc consts -- 1.2807 0.7039 2.5277 IR Inten -- 33.6901 7.0280 4.1631 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.04 -0.14 -0.02 -0.01 0.03 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 0.04 0.03 -0.05 0.02 0.01 0.03 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 -0.17 -0.02 0.01 0.04 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 -0.09 -0.04 0.19 0.02 0.01 -0.04 -0.03 0.00 0.03 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 0.01 -0.01 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.06 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.02 0.03 25 6 -0.06 -0.02 -0.03 -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 -0.01 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.07 28 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.00 0.08 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.03 -0.12 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -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 0.08 -0.12 -0.02 -0.02 0.03 0.00 0.07 -0.15 -0.09 33 1 -0.01 -0.02 -0.41 0.00 0.01 0.08 -0.02 0.02 -0.10 34 1 0.37 0.20 0.50 -0.07 -0.04 -0.10 0.08 0.07 0.11 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 -0.03 -0.08 0.19 0.30 37 1 -0.05 -0.04 -0.03 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.09 0.04 -0.15 -0.03 -0.01 0.03 -0.00 0.01 -0.00 39 1 0.05 -0.01 0.07 -0.01 0.00 -0.02 0.01 -0.01 0.01 40 1 0.09 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.01 -0.02 -0.01 -0.00 -0.01 0.06 0.01 42 1 -0.06 -0.10 -0.10 -0.13 -0.08 -0.09 0.01 -0.01 0.00 43 1 -0.08 -0.00 -0.01 0.02 0.00 0.00 0.54 0.09 0.09 44 1 0.18 0.21 0.21 0.67 0.46 0.49 -0.02 0.00 0.00 45 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.10 0.00 0.08 46 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.02 -0.08 47 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.15 0.04 0.01 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.10 0.06 -0.12 67 68 69 A A A Frequencies -- 962.0530 965.4723 974.5607 Red. masses -- 2.9295 3.8014 5.9682 Frc consts -- 1.5975 2.0877 3.3397 IR Inten -- 5.4221 157.1701 13.4223 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 -0.00 -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 0.04 -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 -0.00 -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 -0.03 -0.11 0.18 -0.02 8 7 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.30 -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 -0.09 0.24 0.00 0.00 0.02 0.01 0.02 0.02 -0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.01 0.00 0.02 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 -0.01 -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 -0.00 -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 0.02 -0.01 0.01 -0.10 0.03 -0.23 0.00 -0.01 0.04 20 6 -0.00 0.06 0.00 -0.01 -0.04 0.26 -0.00 0.01 -0.04 21 6 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.05 -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 0.01 -0.01 0.00 -0.12 -0.02 -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 0.27 0.22 -0.02 0.04 0.02 -0.01 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.03 -0.01 -0.21 -0.02 0.03 -0.02 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.09 -0.17 0.02 35 1 -0.02 0.10 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 36 1 0.03 -0.01 -0.20 0.00 -0.02 -0.03 0.01 -0.03 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.01 -0.02 0.03 -0.02 -0.05 38 1 0.17 -0.02 -0.29 0.04 -0.00 -0.02 -0.02 -0.01 0.01 39 1 -0.04 0.33 0.11 -0.42 0.13 -0.30 0.05 -0.00 0.05 40 1 0.04 0.04 0.05 -0.34 0.05 -0.44 0.03 -0.01 0.07 41 1 0.11 -0.32 -0.10 0.06 -0.17 0.23 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.39 0.30 0.22 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 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 980.1794 984.7745 998.7046 Red. masses -- 1.3284 1.4808 1.3582 Frc consts -- 0.7519 0.8461 0.7982 IR Inten -- 0.0215 2.6440 0.2080 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 -0.02 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 -0.12 -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 0.09 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 -0.01 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 0.03 -0.00 -0.00 -0.00 -0.01 0.05 0.01 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.03 28 6 0.02 -0.11 -0.03 -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 0.03 30 6 -0.00 0.02 0.01 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 -0.00 0.00 0.01 -0.22 -0.10 -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 -0.07 -0.05 0.00 -0.00 -0.00 36 1 -0.00 0.00 0.00 -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 0.00 0.00 -0.17 0.71 0.16 -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 -0.00 -0.00 0.13 -0.46 -0.12 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 -0.01 -0.02 -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 0.11 -0.56 -0.15 -0.01 0.00 -0.00 0.05 -0.27 -0.07 46 1 0.05 -0.29 -0.07 -0.00 -0.00 0.01 -0.12 0.64 0.16 47 1 -0.12 0.63 0.17 -0.02 -0.01 -0.00 -0.05 0.28 0.07 48 1 -0.05 0.28 0.07 -0.01 -0.00 0.01 0.11 -0.57 -0.15 73 74 75 A A A Frequencies -- 1007.5165 1021.1271 1029.5406 Red. masses -- 2.5483 2.5149 3.1962 Frc consts -- 1.5241 1.5450 1.9960 IR Inten -- 47.6988 81.7351 5.2568 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 0.03 -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 -0.13 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.02 -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 -0.03 0.02 0.15 0.01 0.07 0.04 11 6 -0.00 0.09 0.02 -0.05 -0.01 0.10 -0.02 -0.04 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.05 0.00 -0.03 -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 0.05 -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 -0.02 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.06 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 -0.02 0.02 -0.02 0.04 -0.02 0.02 -0.04 0.01 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.03 0.16 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.02 -0.14 28 6 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.11 0.02 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.04 0.18 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 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 -0.04 -0.18 -0.07 33 1 -0.11 0.09 -0.34 0.01 -0.10 0.00 0.01 -0.04 -0.03 34 1 0.23 0.07 0.21 -0.07 0.03 -0.07 0.06 -0.18 -0.06 35 1 0.12 0.01 0.10 0.11 -0.40 -0.22 -0.00 -0.13 -0.10 36 1 0.09 -0.29 -0.33 0.02 -0.34 -0.03 -0.02 -0.01 0.10 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 0.00 -0.08 39 1 -0.09 0.39 0.09 0.01 -0.07 -0.04 0.02 -0.08 -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 0.09 -0.09 -0.04 0.10 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.11 -0.11 0.05 0.11 45 1 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.32 0.01 0.19 46 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.07 0.11 -0.38 47 1 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.03 0.10 -0.37 48 1 0.00 0.01 -0.02 -0.00 0.00 0.01 0.31 0.01 0.22 76 77 78 A A A Frequencies -- 1031.4643 1055.5889 1065.4224 Red. masses -- 3.0965 3.9517 2.4740 Frc consts -- 1.9410 2.5943 1.6546 IR Inten -- 32.4125 101.1096 20.9222 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 0.04 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.03 -0.03 -0.02 0.05 0.05 -0.03 0.18 7 7 -0.13 -0.02 0.20 -0.06 -0.00 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 0.06 -0.03 0.04 0.13 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 0.02 -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 -0.02 -0.10 0.03 -0.13 -0.02 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 -0.03 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 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 -0.04 -0.09 -0.02 0.01 0.01 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 -0.12 -0.03 0.05 25 6 -0.03 0.07 -0.02 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.04 -0.02 0.11 -0.01 0.00 -0.02 0.01 -0.01 0.04 27 6 -0.07 0.01 -0.10 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.05 0.01 -0.09 -0.02 -0.00 0.00 0.05 0.01 0.02 29 6 0.04 -0.02 0.09 -0.01 -0.00 0.01 0.03 0.02 -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 0.32 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 0.26 0.13 0.28 -0.13 0.14 -0.04 -0.05 -0.08 35 1 -0.01 0.20 0.14 -0.08 0.03 -0.04 0.09 0.02 0.10 36 1 0.03 0.06 -0.13 -0.06 0.21 0.23 0.05 -0.15 -0.14 37 1 0.08 -0.08 -0.21 -0.07 -0.10 -0.10 0.07 0.10 0.13 38 1 -0.05 -0.01 0.12 0.13 -0.01 -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 -0.02 -0.06 -0.07 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.04 0.01 0.09 0.09 -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 0.07 0.03 -0.05 -0.04 -0.02 0.04 0.49 0.20 -0.48 44 1 0.17 -0.07 -0.16 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.26 0.02 0.14 -0.07 -0.01 -0.03 0.21 0.03 0.06 46 1 0.05 0.08 -0.28 -0.03 -0.02 0.08 0.03 0.04 -0.13 47 1 0.06 0.08 -0.24 -0.05 -0.02 0.04 0.09 0.02 -0.03 48 1 0.22 0.01 0.12 -0.05 -0.01 0.01 0.12 0.03 -0.05 79 80 81 A A A Frequencies -- 1096.7061 1106.8516 1119.8294 Red. masses -- 3.0156 2.3790 1.9830 Frc consts -- 2.1370 1.7172 1.4651 IR Inten -- 8.6463 158.0465 5.8065 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 -0.02 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 0.02 0.07 11 6 0.03 0.10 0.05 -0.05 0.13 0.11 0.14 -0.04 -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 -0.05 -0.06 -0.10 0.00 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.03 -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 -0.05 -0.02 0.04 -0.01 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.01 -0.04 0.01 0.01 -0.01 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.02 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 -0.01 0.03 0.02 -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 0.01 28 6 -0.04 -0.00 -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 0.19 0.11 0.19 0.02 0.08 0.13 0.30 0.02 0.07 33 1 -0.02 -0.08 -0.04 0.07 -0.16 0.10 0.05 -0.13 0.04 34 1 -0.00 0.03 -0.03 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.15 -0.26 0.13 0.23 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.20 0.09 -0.18 -0.32 37 1 -0.02 -0.13 -0.17 -0.12 -0.16 -0.14 0.19 0.14 0.06 38 1 -0.04 0.01 0.02 -0.09 0.01 0.15 0.07 0.01 -0.10 39 1 0.10 0.05 -0.02 -0.06 0.01 0.01 -0.01 -0.02 0.00 40 1 -0.19 0.03 -0.29 0.35 -0.01 0.39 0.24 -0.00 0.23 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.17 0.18 0.06 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.05 0.03 43 1 -0.21 -0.09 0.23 0.03 0.03 -0.03 -0.25 -0.13 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 -0.03 -0.00 46 1 -0.03 -0.03 0.11 -0.02 -0.01 0.03 0.06 0.02 -0.02 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.08 48 1 -0.08 -0.03 0.04 0.00 -0.00 0.00 -0.15 -0.03 0.03 82 83 84 A A A Frequencies -- 1139.3178 1147.1395 1159.5645 Red. masses -- 1.4224 1.5297 2.3704 Frc consts -- 1.0878 1.1860 1.8778 IR Inten -- 7.9487 48.5587 12.3574 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 0.05 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.03 0.07 -0.02 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 -0.11 -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 0.01 -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 -0.00 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 0.08 26 6 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 27 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 28 6 -0.08 -0.01 -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 -0.01 0.05 -0.00 -0.00 0.00 -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 0.06 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 0.16 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 0.05 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.03 -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 0.04 -0.10 43 1 0.03 0.01 -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 -0.28 0.15 0.23 45 1 0.36 0.08 -0.04 0.02 0.01 -0.01 -0.03 -0.00 -0.01 46 1 -0.37 -0.18 0.41 -0.05 -0.03 0.07 -0.03 -0.02 0.07 47 1 -0.30 -0.13 0.28 -0.04 -0.01 0.02 -0.01 -0.00 -0.01 48 1 0.51 0.10 -0.00 0.05 0.01 0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1163.3452 1187.0915 1199.4613 Red. masses -- 1.8095 2.3292 1.4314 Frc consts -- 1.4429 1.9338 1.2133 IR Inten -- 81.5670 28.2686 25.0455 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 -0.05 -0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.02 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 0.00 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 0.05 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 0.02 -0.00 0.03 0.01 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 -0.05 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 0.04 -0.00 0.04 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 -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 -0.07 0.02 -0.07 -0.20 0.01 -0.20 0.03 -0.00 0.02 33 1 0.02 -0.10 -0.02 -0.09 0.18 -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 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.02 -0.00 0.01 -0.31 -0.03 -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 0.60 -0.06 0.03 -0.02 -0.02 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.01 0.03 0.01 -0.04 -0.13 -0.05 0.11 44 1 -0.39 0.14 0.38 -0.05 0.02 0.05 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.03 0.00 0.01 0.37 0.05 0.07 46 1 0.01 0.01 -0.02 0.04 0.02 -0.07 0.12 0.09 -0.26 47 1 0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.34 -0.20 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.50 -0.07 -0.09 88 89 90 A A A Frequencies -- 1219.5730 1225.2510 1235.8734 Red. masses -- 2.2172 1.8409 1.9127 Frc consts -- 1.9430 1.6283 1.7212 IR Inten -- 40.7755 44.8550 1.1051 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 -0.02 -0.07 -0.01 0.03 -0.02 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.02 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.03 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.03 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 -0.01 -0.00 0.00 11 6 -0.03 0.02 -0.01 0.01 -0.05 0.04 0.02 0.00 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.02 0.00 13 6 0.03 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 -0.00 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 0.02 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 0.01 26 6 -0.06 -0.03 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 0.01 -0.03 29 6 0.08 0.02 -0.04 0.02 0.01 -0.00 0.01 -0.01 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.03 0.15 0.05 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.02 0.00 -0.03 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.02 -0.03 0.00 34 1 0.00 -0.14 -0.08 0.03 0.32 0.20 -0.01 0.01 0.00 35 1 -0.03 0.03 -0.00 0.04 -0.11 -0.07 0.01 0.02 0.03 36 1 -0.00 0.04 0.01 -0.01 -0.07 0.05 0.00 -0.01 -0.02 37 1 -0.01 -0.04 -0.04 -0.03 0.06 0.11 0.02 0.01 -0.00 38 1 -0.04 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 -0.01 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.00 -0.00 -0.00 42 1 0.11 -0.14 -0.02 -0.35 0.44 0.04 0.10 -0.15 0.01 43 1 -0.43 -0.17 0.36 -0.03 -0.02 0.02 0.48 0.19 -0.38 44 1 -0.10 0.07 0.07 0.33 -0.22 -0.22 -0.14 0.09 0.10 45 1 -0.30 -0.07 0.05 -0.17 -0.04 0.01 -0.48 -0.09 0.00 46 1 -0.30 -0.14 0.31 -0.11 -0.05 0.12 -0.22 -0.11 0.25 47 1 0.19 0.08 -0.16 0.05 0.02 -0.05 -0.03 -0.01 0.01 48 1 0.27 0.06 -0.03 0.03 0.01 -0.01 -0.26 -0.05 0.01 91 92 93 A A A Frequencies -- 1240.0140 1248.9526 1274.5260 Red. masses -- 2.4482 4.1341 1.7927 Frc consts -- 2.2179 3.7995 1.7158 IR Inten -- 10.8886 113.0198 34.0487 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 -0.01 0.14 -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 -0.10 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 0.16 -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 -0.01 0.04 0.01 -0.06 0.27 -0.12 -0.02 -0.04 17 6 0.01 0.01 -0.01 0.13 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 -0.07 24 6 -0.04 -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 0.01 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 0.00 -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 -0.03 -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 0.08 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.24 -0.11 0.01 -0.01 0.05 0.01 -0.03 -0.01 34 1 -0.01 0.28 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 -0.00 -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 0.04 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 0.01 0.02 39 1 -0.05 0.00 -0.07 -0.42 0.04 -0.62 -0.55 -0.05 -0.43 40 1 0.11 0.01 0.08 0.25 -0.01 0.27 0.37 0.01 0.30 41 1 0.02 0.00 0.00 -0.03 0.02 -0.10 -0.42 -0.14 0.16 42 1 0.23 -0.40 0.07 -0.02 0.04 -0.01 0.01 -0.01 -0.00 43 1 -0.13 -0.05 0.10 0.02 0.01 -0.01 0.00 0.00 0.00 44 1 -0.42 0.26 0.30 0.05 -0.03 -0.04 -0.01 0.01 0.00 45 1 0.10 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.04 0.02 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 47 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.3041 1310.3928 1323.0342 Red. masses -- 4.5937 3.0229 2.6345 Frc consts -- 4.5550 3.0583 2.7170 IR Inten -- 13.3695 58.2010 5.6867 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 -0.04 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -0.07 9 7 -0.01 -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 0.01 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 0.03 -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 0.03 -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 -0.03 0.12 24 6 0.01 -0.08 0.30 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.17 0.21 -0.02 -0.02 0.04 26 6 -0.13 -0.01 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.07 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.08 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.08 -0.01 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 0.01 -0.00 -0.03 0.07 -0.13 -0.02 -0.23 0.70 0.26 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.03 -0.14 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.04 -0.10 0.23 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.13 -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 0.00 -0.00 0.01 0.13 0.02 -0.17 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.06 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 0.00 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 0.04 -0.18 -0.00 0.00 -0.00 -0.00 -0.01 0.00 44 1 -0.02 0.02 0.01 0.52 -0.56 -0.15 0.04 -0.06 -0.00 45 1 -0.45 -0.06 -0.09 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.25 0.17 -0.48 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.06 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 -- 1325.5529 1329.0004 1345.2358 Red. masses -- 2.9164 3.6551 1.7229 Frc consts -- 3.0192 3.8036 1.8370 IR Inten -- 10.4090 24.1885 9.3280 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 -0.11 -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 -0.08 0.07 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.14 0.00 -0.06 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 0.06 11 6 -0.01 -0.00 -0.00 -0.00 0.05 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 0.01 -0.05 14 6 0.01 0.00 0.00 -0.01 -0.02 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 0.10 0.04 -0.08 -0.03 -0.01 0.02 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 -0.05 -0.00 -0.03 19 6 0.00 -0.00 0.00 -0.09 0.00 -0.09 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 0.09 -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 -0.01 -0.01 -0.03 0.12 0.00 0.01 -0.04 24 6 0.05 -0.01 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 0.03 -0.01 -0.02 26 6 -0.12 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.08 0.05 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.02 0.03 -0.10 -0.00 -0.00 0.00 0.01 0.01 -0.03 29 6 -0.10 -0.01 -0.03 0.00 -0.00 0.00 -0.03 -0.01 0.01 30 6 0.11 -0.05 0.25 -0.00 0.00 -0.00 -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 0.10 -0.30 -0.10 -0.03 0.62 0.36 33 1 -0.01 0.04 0.01 -0.11 0.49 0.01 -0.10 0.38 0.15 34 1 0.02 -0.02 0.00 0.15 -0.45 -0.05 0.07 -0.19 -0.05 35 1 -0.01 -0.01 -0.02 -0.01 0.03 0.03 0.00 -0.09 -0.11 36 1 0.00 0.01 0.01 0.01 -0.00 -0.06 -0.01 -0.03 0.12 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 -0.03 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 0.03 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.14 0.28 -0.07 -0.00 0.07 -0.06 43 1 -0.11 -0.06 0.15 0.00 0.00 -0.00 -0.01 -0.01 0.03 44 1 -0.01 0.01 0.00 -0.08 0.11 0.01 -0.03 0.03 0.02 45 1 0.43 0.08 0.02 -0.02 -0.00 -0.00 -0.19 -0.03 -0.02 46 1 -0.24 -0.13 0.32 0.01 0.01 -0.01 0.07 0.04 -0.11 47 1 0.17 0.12 -0.32 -0.01 -0.00 0.01 -0.12 -0.07 0.17 48 1 -0.50 -0.08 -0.08 0.02 0.00 0.00 0.17 0.03 0.03 100 101 102 A A A Frequencies -- 1349.9297 1366.9581 1387.0693 Red. masses -- 2.1079 1.7672 1.7839 Frc consts -- 2.2632 1.9456 2.0221 IR Inten -- 1.6198 12.5044 44.2001 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 -0.01 -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 -0.05 0.01 -0.04 0.03 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.04 -0.01 0.03 -0.04 0.01 -0.01 -0.00 -0.03 -0.02 11 6 0.02 -0.03 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.00 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 0.00 -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 -0.00 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 0.02 -0.03 0.01 -0.11 0.10 -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 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.11 0.00 -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 -0.10 -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 -0.03 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 0.30 0.09 0.09 -0.10 0.02 -0.10 -0.19 -0.20 33 1 -0.04 0.17 0.07 -0.21 0.69 0.31 -0.10 0.26 0.32 34 1 0.02 -0.10 -0.04 0.03 0.35 0.15 0.02 0.49 0.18 35 1 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.02 0.07 0.07 36 1 -0.01 -0.03 0.04 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 0.04 0.02 0.04 38 1 0.02 0.00 -0.03 0.08 0.01 -0.13 0.23 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 -0.03 -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 -0.03 -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 0.07 0.16 45 1 0.42 0.07 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.09 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.17 -0.41 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.40 -0.06 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.9596 1404.7636 1424.6580 Red. masses -- 1.3501 1.3385 1.4083 Frc consts -- 1.5545 1.5562 1.6841 IR Inten -- 14.1248 12.8646 160.5251 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 0.01 -0.02 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 0.00 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 -0.03 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 -0.02 -0.07 -0.09 0.04 -0.05 -0.07 -0.01 -0.01 -0.02 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 0.02 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 0.02 0.00 0.01 -0.01 -0.00 0.00 -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 0.01 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 -0.41 0.10 -0.29 0.55 -0.10 0.41 -0.15 0.09 -0.09 33 1 0.01 0.03 -0.04 0.01 -0.04 -0.01 -0.03 0.01 0.15 34 1 -0.01 -0.17 -0.07 0.00 0.07 0.03 0.04 0.31 0.14 35 1 0.15 0.37 0.29 -0.02 0.36 0.11 0.08 0.04 0.09 36 1 -0.21 0.22 0.30 -0.15 0.23 0.27 -0.06 0.05 0.09 37 1 0.08 0.16 0.42 -0.09 0.07 0.39 0.07 0.04 0.05 38 1 0.07 0.01 -0.11 0.00 0.00 -0.01 -0.44 -0.06 0.73 39 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 -0.03 0.00 -0.03 0.03 -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 0.02 -0.03 -0.01 0.02 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 0.03 -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 -- 1437.7519 1440.3781 1477.9966 Red. masses -- 3.0266 3.4781 2.0406 Frc consts -- 3.6862 4.2516 2.6264 IR Inten -- 16.3189 27.9970 38.3036 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 0.15 -0.12 -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 0.00 -0.09 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 0.04 -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 0.01 0.15 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.03 0.01 0.00 0.00 18 6 -0.11 -0.02 -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 -0.10 0.06 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 0.03 -0.18 0.00 -0.00 0.01 24 6 0.09 -0.01 0.08 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 0.06 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.04 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 28 6 -0.17 -0.04 0.04 -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 -0.02 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 0.11 -0.06 -0.00 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.06 0.03 -0.12 -0.04 0.47 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.66 -0.33 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 -0.02 -0.06 0.01 -0.00 -0.03 38 1 -0.01 -0.00 0.02 0.18 0.02 -0.31 -0.09 -0.01 0.15 39 1 -0.00 0.00 -0.01 0.07 -0.03 0.23 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.14 -0.05 0.32 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.45 -0.17 0.26 0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.07 -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 -0.11 0.06 0.09 45 1 -0.48 -0.05 -0.16 -0.03 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.11 -0.35 0.01 0.01 -0.02 0.00 -0.00 0.00 47 1 0.07 0.11 -0.36 0.00 0.00 -0.02 0.00 0.00 -0.00 48 1 -0.46 -0.05 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1485.8126 1486.4944 1492.5553 Red. masses -- 1.1407 1.3339 1.1549 Frc consts -- 1.4837 1.7366 1.5159 IR Inten -- 5.1957 16.5421 13.5912 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 0.04 -0.03 -0.01 -0.07 0.06 0.02 -0.02 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 -0.02 0.02 0.01 0.04 -0.05 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.01 0.01 -0.03 0.01 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 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.02 12 6 0.00 -0.00 0.03 -0.01 0.01 -0.05 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 0.01 -0.01 -0.02 0.02 -0.03 0.03 -0.02 15 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 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 0.01 0.00 -0.00 0.02 0.01 -0.04 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 -0.02 0.00 0.02 0.04 -0.01 -0.04 0.01 -0.01 -0.01 22 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 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 0.03 -0.02 -0.01 -0.05 0.05 0.02 -0.01 0.01 0.01 26 6 -0.00 -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 -0.01 -0.01 0.02 28 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -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 0.02 0.01 0.04 0.12 -0.05 0.07 33 1 -0.01 0.20 -0.22 0.01 -0.39 0.45 0.01 -0.09 0.07 34 1 -0.21 -0.03 -0.09 0.45 0.02 0.17 0.06 0.02 0.02 35 1 0.03 -0.34 -0.12 -0.14 -0.13 -0.16 0.55 -0.26 0.30 36 1 -0.07 0.53 -0.13 0.02 0.34 -0.21 -0.19 -0.13 0.46 37 1 0.57 0.24 0.01 0.27 0.14 0.11 0.19 -0.02 -0.41 38 1 -0.01 -0.00 0.03 0.07 0.01 -0.12 0.05 0.01 -0.08 39 1 0.00 -0.00 0.01 -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 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.01 -0.04 0.02 -0.01 0.07 -0.04 -0.01 0.02 -0.01 43 1 0.03 0.01 -0.01 0.01 0.00 -0.00 0.06 0.02 -0.01 44 1 -0.06 0.03 0.05 0.11 -0.06 -0.10 0.03 -0.02 -0.03 45 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.04 0.01 -0.00 46 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.04 0.02 -0.05 47 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.04 0.02 -0.04 48 1 0.02 0.01 -0.00 0.01 0.00 -0.00 0.05 0.01 -0.01 112 113 114 A A A Frequencies -- 1496.1213 1512.5955 1536.2699 Red. masses -- 3.0566 2.9940 3.5384 Frc consts -- 4.0311 4.0359 4.9203 IR Inten -- 1.9340 173.9596 122.1895 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 0.00 0.00 0.00 -0.00 -0.00 0.06 -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 0.02 0.01 -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 -0.02 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 0.23 -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 0.10 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 -0.19 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 -0.19 0.16 0.09 26 6 0.05 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.07 0.04 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.06 -0.01 0.08 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 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 33 1 0.00 -0.03 0.01 -0.01 0.04 0.01 -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 0.27 -0.19 0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.12 0.10 0.21 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.25 0.06 -0.17 -0.01 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.01 -0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.01 -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 0.03 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 -0.08 43 1 -0.30 -0.08 0.07 -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 0.41 -0.22 -0.34 45 1 -0.20 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.23 -0.13 0.32 -0.00 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.20 -0.11 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.30 -0.07 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1543.5185 1550.1266 1589.9800 Red. masses -- 7.3860 3.1787 6.7050 Frc consts -- 10.3678 4.5003 9.9870 IR Inten -- 34.3054 48.5985 0.2555 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 -0.08 -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 0.11 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 -0.14 -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 0.01 -0.05 0.18 0.06 -0.08 0.15 -0.06 0.34 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.08 0.01 0.03 -0.12 -0.01 -0.05 -0.16 0.01 -0.17 27 6 -0.00 -0.02 0.07 -0.01 -0.03 0.09 -0.00 0.06 -0.24 28 6 -0.03 0.01 -0.06 -0.05 -0.04 0.13 -0.02 -0.07 0.24 29 6 -0.09 -0.00 -0.06 -0.13 -0.02 -0.03 0.17 -0.01 0.14 30 6 0.08 -0.01 0.11 0.13 0.04 -0.08 -0.13 0.05 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.44 0.02 -0.28 -0.03 -0.00 -0.02 -0.10 0.00 -0.07 33 1 0.00 -0.01 -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 -0.20 -0.05 0.06 0.03 -0.00 0.06 44 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.18 -0.03 0.00 0.50 0.10 -0.00 0.28 0.09 -0.14 46 1 0.11 0.04 -0.09 0.24 0.11 -0.25 -0.28 -0.09 0.13 47 1 -0.07 -0.01 -0.02 0.28 0.14 -0.31 0.31 0.12 -0.21 48 1 0.16 0.04 -0.04 0.41 0.07 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1626.9975 1641.2655 1647.3615 Red. masses -- 8.1731 5.6436 7.5646 Frc consts -- 12.7471 8.9570 12.0952 IR Inten -- 90.2910 204.2183 147.5688 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 -0.01 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 0.09 -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 -0.03 0.26 -0.00 -0.00 -0.00 0.29 0.04 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 0.05 -0.30 0.00 0.00 0.00 -0.31 -0.04 -0.12 20 6 0.10 0.08 -0.23 0.00 0.00 -0.00 -0.34 -0.09 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 -0.13 0.46 -0.00 -0.00 0.00 0.20 0.05 -0.03 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 0.30 0.07 -0.04 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.16 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.16 -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 -0.01 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 -0.01 -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 0.11 -0.16 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 0.01 0.00 -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 -0.39 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.11 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.12 0.11 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.37 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2313.9982 3047.4704 3085.5379 Red. masses -- 12.6810 1.0356 1.0835 Frc consts -- 40.0064 5.6665 6.0777 IR Inten -- 351.2664 32.9758 4.1917 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 0.03 -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 -0.57 -0.41 0.68 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 0.08 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 -0.25 0.57 -0.21 -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 -- 3088.8572 3110.3397 3136.8886 Red. masses -- 1.0637 1.1023 1.1016 Frc consts -- 5.9793 6.2829 6.3864 IR Inten -- 23.6011 38.9215 18.2238 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 -0.06 0.10 -0.03 -0.02 0.03 -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 -0.16 0.37 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.02 -0.07 -0.02 0.06 -0.51 -0.33 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 -0.61 0.21 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 -- 3158.0992 3189.6734 3193.9684 Red. masses -- 1.1029 1.0884 1.0905 Frc consts -- 6.4811 6.5244 6.5546 IR Inten -- 0.9104 6.8376 3.9223 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 0.03 -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 0.02 -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 -0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -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 -0.32 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 -0.03 -0.21 0.75 0.00 0.02 -0.07 46 1 -0.00 0.00 -0.00 -0.03 0.00 -0.02 -0.25 -0.00 -0.18 47 1 0.00 -0.00 0.00 -0.50 -0.00 -0.35 0.08 0.00 0.05 48 1 -0.00 -0.00 0.00 -0.01 -0.03 0.10 -0.05 -0.25 0.90 130 131 132 A A A Frequencies -- 3203.2998 3203.9916 3215.2790 Red. masses -- 1.0901 1.0955 1.0934 Frc consts -- 6.5903 6.6257 6.6597 IR Inten -- 0.8896 7.2658 0.8809 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 0.00 0.02 -0.05 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.00 -0.05 28 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.14 -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 -0.13 0.83 -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 -0.03 -0.16 0.59 0.00 0.01 -0.03 46 1 0.00 0.00 0.00 0.05 0.00 0.04 0.77 0.01 0.54 47 1 0.00 0.00 0.00 0.64 0.01 0.45 -0.04 -0.00 -0.03 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.08 0.30 133 134 135 A A A Frequencies -- 3216.4326 3217.4622 3251.8703 Red. masses -- 1.0935 1.0936 1.0972 Frc consts -- 6.6655 6.6699 6.8362 IR Inten -- 2.6850 2.7636 1.6566 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 0.02 -0.05 -0.03 -0.01 0.03 -0.00 -0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.01 0.00 -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 -0.06 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 -0.28 -0.14 0.32 -0.48 -0.25 0.55 -0.00 -0.00 0.00 40 1 -0.53 -0.28 0.61 0.32 0.17 -0.37 -0.00 -0.00 0.00 41 1 0.09 -0.04 0.24 0.12 -0.05 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 0.70 -0.66 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 -- 3256.8714 3260.2554 3592.1217 Red. masses -- 1.0950 1.1014 1.0679 Frc consts -- 6.8434 6.8975 8.1184 IR Inten -- 4.3174 3.5277 535.9546 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 0.01 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 0.00 -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 -0.16 0.98 -0.09 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 -0.34 0.82 -0.00 0.00 0.00 43 1 0.63 -0.05 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 -0.02 0.07 -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 0.01 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 -- 6681.51770******************** X 0.99972 0.01819 -0.01509 Y -0.01278 0.95321 0.30202 Z 0.01988 -0.30175 0.95318 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 0.00296 0.00282 Rotational constants (GHZ): 0.27011 0.06160 0.05868 1 imaginary frequencies ignored. Zero-point vibrational energy 933960.5 (Joules/Mol) 223.22192 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.39 34.36 51.91 58.60 69.24 (Kelvin) 80.51 95.11 102.82 135.58 173.31 200.16 205.72 230.55 262.62 282.93 308.22 321.19 339.34 340.53 395.64 404.25 408.30 428.97 453.05 482.17 507.99 550.58 569.12 584.53 587.00 637.91 671.50 692.34 742.99 757.66 772.91 813.78 819.82 830.48 834.23 872.53 881.02 895.88 920.13 947.02 950.09 981.40 991.62 1014.11 1052.99 1058.17 1068.51 1091.18 1109.01 1113.95 1118.38 1202.47 1216.16 1228.87 1247.29 1248.54 1263.95 1298.19 1300.14 1319.71 1384.18 1389.10 1402.18 1410.26 1416.87 1436.91 1449.59 1469.17 1481.28 1484.05 1518.76 1532.91 1577.92 1592.51 1611.18 1639.22 1650.48 1668.35 1673.79 1707.96 1725.76 1754.69 1762.86 1778.15 1784.10 1796.96 1833.76 1866.53 1885.36 1903.55 1907.17 1912.14 1935.49 1942.25 1966.75 1995.68 2011.35 2021.14 2049.77 2068.60 2072.38 2126.51 2137.75 2138.73 2147.45 2152.58 2176.29 2210.35 2220.78 2230.29 2287.63 2340.89 2361.41 2370.19 3329.33 4384.63 4439.40 4444.18 4475.09 4513.28 4543.80 4589.23 4595.41 4608.83 4609.83 4626.07 4627.73 4629.21 4678.72 4685.91 4690.78 5168.26 Zero-point correction= 0.355727 (Hartree/Particle) Thermal correction to Energy= 0.381445 Thermal correction to Enthalpy= 0.382390 Thermal correction to Gibbs Free Energy= 0.297474 Sum of electronic and zero-point Energies= -1795.469104 Sum of electronic and thermal Energies= -1795.443385 Sum of electronic and thermal Enthalpies= -1795.442441 Sum of electronic and thermal Free Energies= -1795.527357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.361 100.225 178.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.041 Vibrational 237.583 94.263 97.565 Vibration 1 0.593 1.987 7.524 Vibration 2 0.593 1.985 6.282 Vibration 3 0.594 1.982 5.463 Vibration 4 0.594 1.981 5.223 Vibration 5 0.595 1.978 4.893 Vibration 6 0.596 1.975 4.595 Vibration 7 0.598 1.970 4.266 Vibration 8 0.598 1.968 4.113 Vibration 9 0.603 1.953 3.570 Vibration 10 0.609 1.932 3.093 Vibration 11 0.615 1.914 2.816 Vibration 12 0.616 1.910 2.764 Vibration 13 0.622 1.891 2.547 Vibration 14 0.630 1.864 2.302 Vibration 15 0.636 1.845 2.164 Vibration 16 0.644 1.819 2.007 Vibration 17 0.649 1.806 1.933 Vibration 18 0.655 1.786 1.834 Vibration 19 0.656 1.785 1.828 Vibration 20 0.677 1.720 1.565 Vibration 21 0.681 1.709 1.528 Vibration 22 0.682 1.704 1.511 Vibration 23 0.691 1.677 1.427 Vibration 24 0.702 1.645 1.337 Vibration 25 0.716 1.605 1.235 Vibration 26 0.729 1.569 1.152 Vibration 27 0.752 1.507 1.029 Vibration 28 0.762 1.480 0.979 Vibration 29 0.771 1.457 0.940 Vibration 30 0.773 1.453 0.934 Vibration 31 0.803 1.376 0.816 Vibration 32 0.824 1.324 0.747 Vibration 33 0.837 1.292 0.707 Vibration 34 0.871 1.214 0.618 Vibration 35 0.882 1.191 0.595 Vibration 36 0.892 1.168 0.571 Vibration 37 0.921 1.106 0.513 Vibration 38 0.926 1.097 0.505 Vibration 39 0.934 1.081 0.491 Vibration 40 0.936 1.075 0.486 Vibration 41 0.965 1.018 0.439 Vibration 42 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.148476-136 -136.828343 -315.058903 Total V=0 0.622971D+27 26.794468 61.696542 Vib (Bot) 0.148811-152 -152.827364 -351.898011 Vib (Bot) 1 0.162131D+02 1.209866 2.785820 Vib (Bot) 2 0.867360D+01 0.938199 2.160284 Vib (Bot) 3 0.573623D+01 0.758627 1.746803 Vib (Bot) 4 0.508002D+01 0.705866 1.625316 Vib (Bot) 5 0.429661D+01 0.633126 1.457827 Vib (Bot) 6 0.369204D+01 0.567267 1.306180 Vib (Bot) 7 0.312155D+01 0.494371 1.138331 Vib (Bot) 8 0.288552D+01 0.460225 1.059707 Vib (Bot) 9 0.218031D+01 0.338518 0.779467 Vib (Bot) 10 0.169630D+01 0.229504 0.528452 Vib (Bot) 11 0.146193D+01 0.164926 0.379756 Vib (Bot) 12 0.142093D+01 0.152574 0.351315 Vib (Bot) 13 0.126155D+01 0.100905 0.232343 Vib (Bot) 14 0.109938D+01 0.041149 0.094749 Vib (Bot) 15 0.101525D+01 0.006574 0.015137 Vib (Bot) 16 0.925565D+00 -0.033593 -0.077351 Vib (Bot) 17 0.884862D+00 -0.053125 -0.122324 Vib (Bot) 18 0.832921D+00 -0.079396 -0.182816 Vib (Bot) 19 0.829695D+00 -0.081082 -0.186697 Vib (Bot) 20 0.701021D+00 -0.154269 -0.355217 Vib (Bot) 21 0.683941D+00 -0.164982 -0.379884 Vib (Bot) 22 0.676137D+00 -0.169965 -0.391360 Vib (Bot) 23 0.638515D+00 -0.194829 -0.448610 Vib (Bot) 24 0.598796D+00 -0.222721 -0.512834 Vib (Bot) 25 0.555778D+00 -0.255099 -0.587387 Vib (Bot) 26 0.521513D+00 -0.282735 -0.651021 Vib (Bot) 27 0.471598D+00 -0.326428 -0.751628 Vib (Bot) 28 0.452050D+00 -0.344814 -0.793963 Vib (Bot) 29 0.436691D+00 -0.359826 -0.828531 Vib (Bot) 30 0.434297D+00 -0.362213 -0.834027 Vib (Bot) 31 0.388856D+00 -0.410211 -0.944545 Vib (Bot) 32 0.362403D+00 -0.440808 -1.014998 Vib (Bot) 33 0.347206D+00 -0.459413 -1.057838 Vib (Bot) 34 0.313605D+00 -0.503617 -1.159621 Vib (Bot) 35 0.304664D+00 -0.516179 -1.188546 Vib (Bot) 36 0.295708D+00 -0.529137 -1.218383 Vib (Bot) 37 0.273284D+00 -0.563385 -1.297242 Vib (Bot) 38 0.270154D+00 -0.568389 -1.308764 Vib (Bot) 39 0.264733D+00 -0.577192 -1.329034 Vib (Bot) 40 0.262860D+00 -0.580276 -1.336136 Vib (Bot) 41 0.244592D+00 -0.611558 -1.408165 Vib (Bot) 42 0.240752D+00 -0.618430 -1.423987 Vib (V=0) 0.624376D+11 10.795446 24.857434 Vib (V=0) 1 0.167208D+02 1.223258 2.816655 Vib (V=0) 2 0.918800D+01 0.963221 2.217898 Vib (V=0) 3 0.625798D+01 0.796434 1.833858 Vib (V=0) 4 0.560457D+01 0.748542 1.723583 Vib (V=0) 5 0.482561D+01 0.683552 1.573937 Vib (V=0) 6 0.422575D+01 0.625903 1.441196 Vib (V=0) 7 0.366134D+01 0.563641 1.297830 Vib (V=0) 8 0.342852D+01 0.535107 1.232130 Vib (V=0) 9 0.273691D+01 0.437260 1.006828 Vib (V=0) 10 0.226846D+01 0.355731 0.819101 Vib (V=0) 11 0.204507D+01 0.310708 0.715431 Vib (V=0) 12 0.200634D+01 0.302404 0.696311 Vib (V=0) 13 0.185702D+01 0.268818 0.618975 Vib (V=0) 14 0.170774D+01 0.232423 0.535173 Vib (V=0) 15 0.163170D+01 0.212639 0.489620 Vib (V=0) 16 0.155198D+01 0.190887 0.439534 Vib (V=0) 17 0.151636D+01 0.180801 0.416310 Vib (V=0) 18 0.147147D+01 0.167752 0.386263 Vib (V=0) 19 0.146871D+01 0.166935 0.384382 Vib (V=0) 20 0.136106D+01 0.133878 0.308267 Vib (V=0) 21 0.134722D+01 0.129437 0.298040 Vib (V=0) 22 0.134093D+01 0.127406 0.293362 Vib (V=0) 23 0.131099D+01 0.117599 0.270781 Vib (V=0) 24 0.128010D+01 0.107244 0.246939 Vib (V=0) 25 0.124759D+01 0.096071 0.221213 Vib (V=0) 26 0.122248D+01 0.087241 0.200881 Vib (V=0) 27 0.118732D+01 0.074567 0.171696 Vib (V=0) 28 0.117405D+01 0.069688 0.160463 Vib (V=0) 29 0.116385D+01 0.065898 0.151735 Vib (V=0) 30 0.116228D+01 0.065310 0.150383 Vib (V=0) 31 0.113341D+01 0.054387 0.125232 Vib (V=0) 32 0.111752D+01 0.048257 0.111116 Vib (V=0) 33 0.110873D+01 0.044826 0.103215 Vib (V=0) 34 0.109021D+01 0.037510 0.086370 Vib (V=0) 35 0.108551D+01 0.035633 0.082048 Vib (V=0) 36 0.108090D+01 0.033785 0.077793 Vib (V=0) 37 0.106981D+01 0.029307 0.067482 Vib (V=0) 38 0.106832D+01 0.028700 0.066084 Vib (V=0) 39 0.106576D+01 0.027659 0.063687 Vib (V=0) 40 0.106489D+01 0.027303 0.062867 Vib (V=0) 41 0.105662D+01 0.023919 0.055075 Vib (V=0) 42 0.105494D+01 0.023229 0.053487 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277765D+08 7.443678 17.139702 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021222 -0.000000950 -0.000032848 2 9 0.000018900 0.000003239 -0.000004427 3 9 -0.000017574 -0.000011727 0.000005760 4 8 0.000040429 -0.000033004 0.000025939 5 7 -0.000064134 -0.000073423 0.000086434 6 7 0.000013267 0.000007548 -0.000014062 7 7 -0.000039127 0.000119934 0.000036465 8 7 0.000010346 -0.000000775 -0.000089558 9 7 0.000105899 -0.000020676 -0.000043361 10 6 -0.000032605 0.000060923 -0.000037630 11 6 0.000005014 -0.000075517 -0.000010562 12 6 -0.000030812 0.000008962 0.000034032 13 6 -0.000000925 -0.000000314 -0.000039502 14 6 0.000030836 0.000027430 -0.000048514 15 6 -0.000009485 -0.000008854 0.000044477 16 6 -0.000007177 -0.000008014 0.000030568 17 6 0.000025438 -0.000009044 0.000023392 18 6 -0.000056498 -0.000030360 -0.000033548 19 6 0.000036122 -0.000000435 -0.000016016 20 6 0.000002511 0.000001904 0.000019842 21 6 0.000073232 -0.000074373 0.000030974 22 6 0.000067458 0.000012786 0.000038668 23 6 -0.000016964 0.000008526 -0.000009190 24 6 0.000032359 0.000031154 -0.000032581 25 6 -0.000001476 0.000059756 -0.000040210 26 6 0.000016672 -0.000008743 0.000003445 27 6 -0.000032479 -0.000013774 0.000021544 28 6 0.000024309 0.000005144 -0.000032813 29 6 0.000029521 -0.000000259 0.000011411 30 6 -0.000024798 -0.000051506 0.000028137 31 6 -0.000094955 0.000075378 0.000044945 32 1 -0.000028117 0.000028170 0.000005735 33 1 0.000012898 -0.000028885 -0.000034684 34 1 0.000012311 -0.000005983 0.000015764 35 1 0.000003215 0.000008276 0.000010400 36 1 -0.000009923 -0.000003869 0.000002844 37 1 -0.000005312 0.000000494 0.000015730 38 1 -0.000029029 0.000009662 -0.000003389 39 1 0.000016907 0.000006385 0.000009313 40 1 -0.000022866 0.000001338 -0.000020743 41 1 -0.000014601 -0.000004345 0.000006347 42 1 0.000011189 -0.000011141 0.000016122 43 1 0.000000925 -0.000010557 -0.000009542 44 1 0.000011849 0.000000262 -0.000015482 45 1 -0.000036857 0.000018394 0.000004898 46 1 -0.000015656 -0.000007856 0.000008023 47 1 0.000007802 0.000001306 -0.000014379 48 1 0.000003180 -0.000002586 0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119934 RMS 0.000033002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105186 RMS 0.000021794 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 --- -0.00017 0.00230 0.00300 0.00339 0.00485 Eigenvalues --- 0.00572 0.00883 0.00980 0.01452 0.01476 Eigenvalues --- 0.01501 0.01654 0.01668 0.01728 0.01782 Eigenvalues --- 0.01806 0.01938 0.02148 0.02275 0.02296 Eigenvalues --- 0.02337 0.02355 0.02409 0.02447 0.02480 Eigenvalues --- 0.02611 0.02755 0.02867 0.02869 0.03350 Eigenvalues --- 0.03654 0.03708 0.03780 0.04179 0.04344 Eigenvalues --- 0.04475 0.04546 0.04717 0.04898 0.05193 Eigenvalues --- 0.05352 0.05786 0.06137 0.06607 0.07240 Eigenvalues --- 0.07474 0.08177 0.08235 0.08465 0.09509 Eigenvalues --- 0.10050 0.10678 0.10955 0.11171 0.11615 Eigenvalues --- 0.11734 0.11822 0.11924 0.12008 0.12352 Eigenvalues --- 0.12694 0.13472 0.14255 0.14678 0.15754 Eigenvalues --- 0.16198 0.17127 0.17249 0.17615 0.17858 Eigenvalues --- 0.18069 0.18247 0.18827 0.19197 0.19352 Eigenvalues --- 0.19502 0.19765 0.20297 0.20493 0.20628 Eigenvalues --- 0.21783 0.22433 0.22734 0.23000 0.23982 Eigenvalues --- 0.25195 0.25976 0.26082 0.26460 0.27785 Eigenvalues --- 0.28160 0.29110 0.29222 0.30661 0.31291 Eigenvalues --- 0.32908 0.33568 0.33646 0.33860 0.34084 Eigenvalues --- 0.34214 0.34819 0.34848 0.35182 0.35587 Eigenvalues --- 0.35870 0.35942 0.36170 0.36281 0.36342 Eigenvalues --- 0.36585 0.36926 0.36960 0.36982 0.37205 Eigenvalues --- 0.37251 0.37593 0.38302 0.40349 0.41403 Eigenvalues --- 0.41502 0.42274 0.42673 0.43727 0.45009 Eigenvalues --- 0.45051 0.45834 0.46146 0.46859 0.47443 Eigenvalues --- 0.48072 0.48639 0.50585 0.51572 0.51793 Eigenvalues --- 0.55704 0.59333 1.20917 Eigenvalue 1 is -1.74D-04 should be greater than 0.000000 Eigenvector: D92 D91 D90 D89 D102 1 0.51279 0.50747 0.48169 0.47637 0.05914 D104 D86 D111 D4 D101 1 0.05390 0.04943 -0.04187 -0.03874 0.02807 Quadratic step=3.323D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.840D-05. Angle between NR and scaled steps= 0.18 degrees. Angle between quadratic step and forces= 79.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08576540 RMS(Int)= 0.00353217 Iteration 2 RMS(Cart)= 0.00664081 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33066 -0.00002 0.00000 -0.00017 -0.00017 3.33049 R2 3.25304 0.00004 0.00000 0.00007 0.00008 3.25311 R3 2.57922 0.00000 0.00000 -0.00006 -0.00006 2.57916 R4 2.56418 0.00002 0.00000 0.00003 0.00003 2.56420 R5 2.68159 -0.00002 0.00000 -0.00008 -0.00008 2.68151 R6 1.84165 0.00001 0.00000 -0.00004 -0.00004 1.84161 R7 2.57210 0.00009 0.00000 0.00018 0.00018 2.57228 R8 2.75871 0.00002 0.00000 -0.00019 -0.00019 2.75852 R9 2.54238 -0.00007 0.00000 -0.00024 -0.00024 2.54214 R10 2.45169 0.00001 0.00000 -0.00005 -0.00005 2.45164 R11 2.61395 -0.00001 0.00000 -0.00005 -0.00005 2.61390 R12 2.50183 -0.00004 0.00000 -0.00004 -0.00004 2.50179 R13 2.50609 0.00011 0.00000 0.00018 0.00018 2.50627 R14 2.56644 -0.00002 0.00000 -0.00004 -0.00004 2.56640 R15 2.18636 0.00010 0.00000 0.00010 0.00010 2.18647 R16 2.97126 0.00002 0.00000 0.00032 0.00032 2.97158 R17 2.93629 0.00001 0.00000 0.00005 0.00005 2.93635 R18 2.91764 -0.00002 0.00000 -0.00022 -0.00022 2.91742 R19 2.90860 -0.00001 0.00000 -0.00012 -0.00012 2.90848 R20 2.85796 0.00001 0.00000 -0.00003 -0.00003 2.85793 R21 2.06205 0.00001 0.00000 0.00002 0.00002 2.06207 R22 2.06022 0.00000 0.00000 -0.00002 -0.00002 2.06020 R23 2.05524 0.00001 0.00000 0.00004 0.00004 2.05528 R24 2.63741 0.00000 0.00000 -0.00000 -0.00000 2.63741 R25 2.64410 -0.00004 0.00000 -0.00010 -0.00010 2.64399 R26 2.05829 -0.00000 0.00000 -0.00006 -0.00006 2.05823 R27 2.06240 0.00001 0.00000 0.00001 0.00001 2.06241 R28 2.06343 0.00000 0.00000 0.00001 0.00001 2.06344 R29 2.61745 0.00001 0.00000 -0.00002 -0.00002 2.61743 R30 2.63242 0.00003 0.00000 0.00005 0.00005 2.63248 R31 2.04320 0.00001 0.00000 0.00002 0.00002 2.04323 R32 2.59428 0.00001 0.00000 0.00015 0.00015 2.59444 R33 2.78551 0.00002 0.00000 0.00018 0.00018 2.78569 R34 2.61664 -0.00001 0.00000 0.00000 0.00000 2.61664 R35 2.04419 -0.00000 0.00000 0.00000 0.00000 2.04419 R36 2.61491 -0.00001 0.00000 -0.00004 -0.00004 2.61487 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04514 R38 2.03882 0.00001 0.00000 0.00002 0.00002 2.03884 R39 2.03731 -0.00001 0.00000 -0.00022 -0.00022 2.03709 R40 2.65641 -0.00000 0.00000 0.00015 0.00015 2.65656 R41 2.65464 -0.00005 0.00000 -0.00008 -0.00008 2.65456 R42 2.03953 0.00001 0.00000 0.00002 0.00002 2.03955 R43 2.61828 0.00002 0.00000 -0.00010 -0.00010 2.61818 R44 2.04577 0.00000 0.00000 -0.00003 -0.00003 2.04574 R45 2.62137 0.00002 0.00000 0.00007 0.00007 2.62145 R46 2.04355 0.00001 0.00000 -0.00004 -0.00004 2.04352 R47 2.65419 -0.00004 0.00000 -0.00001 -0.00001 2.65418 R48 2.04604 -0.00000 0.00000 -0.00002 -0.00002 2.04602 R49 2.65086 -0.00000 0.00000 -0.00013 -0.00013 2.65072 R50 2.04631 -0.00000 0.00000 -0.00008 -0.00008 2.04623 R51 2.69842 0.00002 0.00000 0.00003 0.00003 2.69845 A1 1.55898 0.00001 0.00000 0.00004 0.00005 1.55903 A2 1.88896 -0.00002 0.00000 -0.00020 -0.00020 1.88876 A3 2.10563 0.00003 0.00000 0.00015 0.00015 2.10578 A4 1.90582 -0.00005 0.00000 -0.00000 -0.00000 1.90582 A5 2.27172 0.00002 0.00000 -0.00014 -0.00014 2.27158 A6 1.96559 0.00000 0.00000 0.00024 0.00025 1.96584 A7 1.79787 0.00008 0.00000 0.00006 0.00006 1.79793 A8 1.79861 0.00005 0.00000 0.00008 0.00008 1.79869 A9 1.87124 0.00001 0.00000 -0.00023 -0.00023 1.87101 A10 1.90243 0.00000 0.00000 -0.00015 -0.00015 1.90228 A11 1.92507 0.00001 0.00000 0.00020 0.00020 1.92527 A12 1.92203 -0.00002 0.00000 -0.00018 -0.00018 1.92185 A13 1.90863 -0.00002 0.00000 0.00024 0.00024 1.90887 A14 1.93346 0.00002 0.00000 0.00010 0.00010 1.93356 A15 1.94981 0.00001 0.00000 0.00004 0.00004 1.94985 A16 1.98274 0.00000 0.00000 -0.00066 -0.00066 1.98207 A17 1.85361 -0.00003 0.00000 -0.00029 -0.00029 1.85332 A18 1.92275 -0.00002 0.00000 0.00009 0.00009 1.92284 A19 1.88717 0.00002 0.00000 0.00049 0.00049 1.88767 A20 1.86190 0.00002 0.00000 0.00040 0.00040 1.86229 A21 1.96112 0.00004 0.00000 -0.00003 -0.00003 1.96109 A22 1.88620 0.00001 0.00000 0.00006 0.00006 1.88626 A23 1.87161 -0.00001 0.00000 0.00002 0.00002 1.87163 A24 1.89768 -0.00004 0.00000 -0.00054 -0.00054 1.89714 A25 1.94462 -0.00000 0.00000 0.00031 0.00031 1.94492 A26 1.90098 0.00001 0.00000 0.00019 0.00019 1.90117 A27 2.15144 -0.00002 0.00000 -0.00016 -0.00016 2.15128 A28 2.10919 0.00000 0.00000 0.00006 0.00006 2.10925 A29 2.02251 0.00001 0.00000 0.00011 0.00011 2.02262 A30 1.93438 -0.00001 0.00000 0.00014 0.00014 1.93452 A31 1.93251 0.00000 0.00000 -0.00011 -0.00011 1.93240 A32 1.91393 -0.00002 0.00000 -0.00012 -0.00012 1.91382 A33 1.89908 0.00001 0.00000 0.00008 0.00008 1.89915 A34 1.89498 0.00002 0.00000 0.00004 0.00004 1.89502 A35 1.88794 0.00001 0.00000 -0.00003 -0.00003 1.88792 A36 1.97699 -0.00000 0.00000 -0.00011 -0.00011 1.97688 A37 2.10036 0.00005 0.00000 0.00069 0.00069 2.10105 A38 2.20518 -0.00004 0.00000 -0.00049 -0.00049 2.20469 A39 2.08515 -0.00002 0.00000 -0.00011 -0.00011 2.08504 A40 2.03244 0.00003 0.00000 0.00022 0.00022 2.03266 A41 2.16559 -0.00002 0.00000 -0.00011 -0.00011 2.16548 A42 2.13609 -0.00001 0.00000 -0.00005 -0.00005 2.13604 A43 2.06476 -0.00002 0.00000 -0.00002 -0.00002 2.06474 A44 2.08230 0.00002 0.00000 0.00007 0.00007 2.08237 A45 1.99598 0.00002 0.00000 -0.00024 -0.00024 1.99574 A46 2.08271 0.00001 0.00000 0.00005 0.00003 2.08274 A47 2.20450 -0.00003 0.00000 0.00018 0.00017 2.20467 A48 2.04276 0.00002 0.00000 0.00007 0.00007 2.04283 A49 2.11266 0.00002 0.00000 0.00028 0.00028 2.11295 A50 2.12776 -0.00004 0.00000 -0.00035 -0.00035 2.12741 A51 2.06385 0.00001 0.00000 0.00001 0.00001 2.06386 A52 2.11852 0.00001 0.00000 0.00010 0.00010 2.11863 A53 2.10081 -0.00002 0.00000 -0.00011 -0.00011 2.10069 A54 1.92591 -0.00001 0.00000 -0.00003 -0.00003 1.92588 A55 2.14712 -0.00001 0.00000 -0.00006 -0.00006 2.14706 A56 2.21014 0.00002 0.00000 0.00009 0.00009 2.21023 A57 1.92718 -0.00003 0.00000 0.00003 0.00002 1.92720 A58 2.10137 0.00002 0.00000 -0.00091 -0.00094 2.10043 A59 2.25464 0.00001 0.00000 0.00087 0.00084 2.25547 A60 2.06560 -0.00001 0.00000 -0.00007 -0.00007 2.06553 A61 2.08202 0.00002 0.00000 0.00010 0.00010 2.08212 A62 2.13556 -0.00002 0.00000 -0.00003 -0.00003 2.13553 A63 2.12176 -0.00001 0.00000 -0.00002 -0.00002 2.12175 A64 2.09418 -0.00001 0.00000 0.00021 0.00021 2.09439 A65 2.06724 0.00002 0.00000 -0.00019 -0.00020 2.06705 A66 1.99653 -0.00008 0.00000 -0.00010 -0.00010 1.99643 A67 2.12714 0.00002 0.00000 -0.00008 -0.00008 2.12705 A68 2.15951 0.00006 0.00000 0.00018 0.00018 2.15969 A69 2.11255 -0.00000 0.00000 0.00013 0.00012 2.11268 A70 2.10224 -0.00003 0.00000 0.00013 0.00012 2.10236 A71 2.06839 0.00003 0.00000 -0.00024 -0.00025 2.06813 A72 2.11231 -0.00002 0.00000 0.00003 0.00003 2.11234 A73 2.07897 -0.00001 0.00000 -0.00008 -0.00008 2.07889 A74 2.09190 0.00003 0.00000 0.00005 0.00005 2.09195 A75 2.09289 -0.00001 0.00000 0.00003 0.00003 2.09292 A76 2.09657 0.00002 0.00000 0.00001 0.00000 2.09657 A77 2.09373 -0.00001 0.00000 -0.00003 -0.00004 2.09369 A78 2.09290 0.00001 0.00000 0.00013 0.00013 2.09303 A79 2.09715 -0.00000 0.00000 -0.00032 -0.00032 2.09683 A80 2.09313 -0.00001 0.00000 0.00019 0.00019 2.09332 A81 2.08847 0.00001 0.00000 -0.00013 -0.00013 2.08834 A82 2.09682 -0.00002 0.00000 0.00002 0.00002 2.09684 A83 2.09790 0.00001 0.00000 0.00011 0.00011 2.09801 A84 3.14157 -0.00003 0.00000 -0.00024 -0.00024 3.14133 A85 3.13993 0.00009 0.00000 0.00190 0.00190 3.14184 D1 0.00922 0.00001 0.00000 0.00161 0.00161 0.01083 D2 3.11415 0.00001 0.00000 0.00413 0.00413 3.11828 D3 -0.00492 -0.00001 0.00000 0.00061 0.00061 -0.00431 D4 3.13809 0.00000 0.00000 0.01184 0.01183 -3.13326 D5 -2.77452 -0.00002 0.00000 -0.00224 -0.00224 -2.77677 D6 -0.69435 -0.00003 0.00000 -0.00267 -0.00267 -0.69702 D7 1.43201 0.00000 0.00000 -0.00251 -0.00251 1.42950 D8 -3.14059 -0.00001 0.00000 -0.00094 -0.00094 -3.14152 D9 -0.00318 -0.00002 0.00000 -0.00014 -0.00014 -0.00332 D10 -1.00575 -0.00000 0.00000 -0.00072 -0.00072 -1.00648 D11 1.08804 -0.00003 0.00000 -0.00137 -0.00137 1.08667 D12 3.13492 -0.00002 0.00000 -0.00111 -0.00111 3.13381 D13 2.14102 0.00001 0.00000 -0.00171 -0.00171 2.13931 D14 -2.04838 -0.00002 0.00000 -0.00236 -0.00236 -2.05073 D15 -0.00149 -0.00001 0.00000 -0.00209 -0.00209 -0.00359 D16 -0.00053 0.00003 0.00000 0.00022 0.00022 -0.00031 D17 -3.13718 0.00001 0.00000 0.00053 0.00053 -3.13664 D18 3.13634 0.00002 0.00000 0.00112 0.00112 3.13746 D19 -0.00030 0.00000 0.00000 0.00143 0.00143 0.00113 D20 -0.01082 -0.00001 0.00000 -0.00338 -0.00338 -0.01420 D21 -3.11313 -0.00001 0.00000 -0.00610 -0.00610 -3.11923 D22 0.00705 -0.00000 0.00000 0.00394 0.00394 0.01098 D23 -3.13584 0.00000 0.00000 -0.00409 -0.00409 -3.13993 D24 0.00598 0.00000 0.00000 0.00001 0.00001 0.00599 D25 -3.13880 0.00001 0.00000 -0.00000 -0.00000 -3.13880 D26 0.00390 -0.00002 0.00000 -0.00020 -0.00020 0.00370 D27 3.14033 -0.00001 0.00000 -0.00053 -0.00053 3.13980 D28 -0.00632 0.00001 0.00000 0.00012 0.00012 -0.00621 D29 3.13852 0.00001 0.00000 0.00013 0.00013 3.13865 D30 -0.92017 0.00001 0.00000 -0.00247 -0.00247 -0.92263 D31 1.26809 -0.00001 0.00000 -0.00285 -0.00285 1.26524 D32 -2.97402 -0.00001 0.00000 -0.00291 -0.00291 -2.97692 D33 -2.98768 0.00002 0.00000 -0.00206 -0.00206 -2.98974 D34 -0.79943 -0.00000 0.00000 -0.00244 -0.00244 -0.80187 D35 1.24165 -0.00000 0.00000 -0.00250 -0.00250 1.23915 D36 1.16706 0.00001 0.00000 -0.00223 -0.00223 1.16483 D37 -2.92788 -0.00001 0.00000 -0.00261 -0.00261 -2.93048 D38 -0.88679 -0.00001 0.00000 -0.00267 -0.00267 -0.88946 D39 1.14076 0.00001 0.00000 0.00197 0.00197 1.14274 D40 -0.94635 0.00000 0.00000 0.00227 0.00227 -0.94408 D41 -3.04160 0.00002 0.00000 0.00220 0.00220 -3.03941 D42 -3.09416 0.00000 0.00000 0.00151 0.00151 -3.09266 D43 1.10191 -0.00000 0.00000 0.00180 0.00180 1.10371 D44 -0.99335 0.00002 0.00000 0.00173 0.00173 -0.99161 D45 -0.98050 -0.00001 0.00000 0.00176 0.00176 -0.97875 D46 -3.06762 -0.00002 0.00000 0.00206 0.00206 -3.06556 D47 1.12032 -0.00000 0.00000 0.00198 0.00198 1.12230 D48 -3.10383 -0.00001 0.00000 -0.00085 -0.00085 -3.10468 D49 0.04733 -0.00001 0.00000 -0.00123 -0.00123 0.04610 D50 1.12563 -0.00001 0.00000 -0.00084 -0.00084 1.12479 D51 -2.00640 -0.00000 0.00000 -0.00122 -0.00122 -2.00762 D52 -0.99593 0.00001 0.00000 -0.00084 -0.00084 -0.99677 D53 2.15522 0.00001 0.00000 -0.00122 -0.00122 2.15401 D54 1.12860 0.00001 0.00000 -0.00023 -0.00023 1.12837 D55 -0.98064 -0.00000 0.00000 -0.00035 -0.00035 -0.98098 D56 -3.06267 0.00001 0.00000 -0.00017 -0.00017 -3.06284 D57 -1.09244 0.00001 0.00000 0.00055 0.00055 -1.09189 D58 3.08151 0.00001 0.00000 0.00043 0.00043 3.08194 D59 0.99948 0.00001 0.00000 0.00061 0.00061 1.00008 D60 -3.12100 -0.00001 0.00000 -0.00026 -0.00026 -3.12125 D61 1.05295 -0.00001 0.00000 -0.00037 -0.00037 1.05258 D62 -1.02908 -0.00001 0.00000 -0.00020 -0.00020 -1.02928 D63 1.92400 -0.00002 0.00000 -0.00880 -0.00880 1.91520 D64 -1.25942 -0.00002 0.00000 -0.00592 -0.00592 -1.26533 D65 -2.15657 -0.00002 0.00000 -0.00919 -0.00919 -2.16576 D66 0.94320 -0.00002 0.00000 -0.00631 -0.00631 0.93689 D67 -0.11224 0.00000 0.00000 -0.00834 -0.00834 -0.12058 D68 2.98753 0.00001 0.00000 -0.00545 -0.00545 2.98207 D69 0.00642 0.00000 0.00000 -0.00026 -0.00026 0.00616 D70 -3.13582 0.00001 0.00000 -0.00010 -0.00010 -3.13591 D71 3.13889 -0.00000 0.00000 0.00010 0.00010 3.13899 D72 -0.00335 0.00000 0.00000 0.00027 0.00027 -0.00308 D73 3.13572 -0.00000 0.00000 0.00030 0.00030 3.13602 D74 0.00323 -0.00000 0.00000 0.00016 0.00016 0.00339 D75 0.00301 0.00000 0.00000 -0.00005 -0.00005 0.00296 D76 -3.12948 -0.00000 0.00000 -0.00019 -0.00019 -3.12967 D77 -3.14058 0.00000 0.00000 -0.00011 -0.00011 -3.14070 D78 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D79 0.00164 -0.00000 0.00000 -0.00027 -0.00027 0.00137 D80 -3.13953 -0.00000 0.00000 -0.00016 -0.00016 -3.13969 D81 -0.00106 -0.00000 0.00000 -0.00014 -0.00014 -0.00121 D82 -3.14035 0.00000 0.00000 -0.00007 -0.00007 -3.14042 D83 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D84 -0.00794 0.00000 0.00000 0.00007 0.00007 -0.00787 D85 0.00010 0.00001 0.00000 -0.00262 -0.00262 -0.00252 D86 3.14012 -0.00000 0.00000 -0.01512 -0.01512 3.12500 D87 -3.14009 0.00000 0.00000 0.00606 0.00606 -3.13403 D88 -0.00008 -0.00001 0.00000 -0.00644 -0.00644 -0.00652 D89 -3.10447 -0.00003 0.00000 -0.14288 -0.14288 3.03583 D90 0.03790 -0.00003 0.00000 -0.14466 -0.14466 -0.10675 D91 0.03566 -0.00002 0.00000 -0.15195 -0.15195 -0.11629 D92 -3.10515 -0.00003 0.00000 -0.15373 -0.15373 3.02431 D93 -3.14133 -0.00000 0.00000 -0.00006 -0.00006 -3.14139 D94 0.00057 0.00000 0.00000 0.00005 0.00005 0.00063 D95 -0.00016 -0.00000 0.00000 -0.00017 -0.00017 -0.00033 D96 -3.14145 -0.00000 0.00000 -0.00006 -0.00006 -3.14150 D97 3.14107 0.00000 0.00000 0.00026 0.00026 3.14132 D98 -0.00083 0.00000 0.00000 0.00014 0.00014 -0.00069 D99 -0.00281 0.00000 0.00000 0.00019 0.00019 -0.00262 D100 3.13847 -0.00000 0.00000 0.00007 0.00007 3.13855 D101 -3.13995 -0.00001 0.00000 -0.00865 -0.00865 3.13459 D102 0.00465 -0.00002 0.00000 -0.01843 -0.01843 -0.01378 D103 0.00087 -0.00000 0.00000 -0.00690 -0.00690 -0.00603 D104 -3.13771 -0.00001 0.00000 -0.01668 -0.01668 3.12880 D105 3.14036 0.00001 0.00000 0.00769 0.00769 -3.13514 D106 -0.00104 0.00000 0.00000 0.00462 0.00462 0.00358 D107 -0.00048 0.00000 0.00000 0.00597 0.00597 0.00549 D108 3.14132 -0.00000 0.00000 0.00290 0.00290 -3.13897 D109 -0.00060 0.00000 0.00000 0.00341 0.00341 0.00281 D110 -3.14095 -0.00000 0.00000 -0.00145 -0.00145 3.14079 D111 3.13804 0.00001 0.00000 0.01300 0.01300 -3.13214 D112 -0.00231 0.00001 0.00000 0.00814 0.00814 0.00583 D113 -0.00018 -0.00000 0.00000 -0.00157 -0.00157 -0.00175 D114 -3.14103 -0.00000 0.00000 -0.00310 -0.00310 3.13905 D115 3.14121 0.00000 0.00000 0.00152 0.00152 -3.14045 D116 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00036 D117 -0.00008 -0.00000 0.00000 0.00114 0.00114 0.00107 D118 3.14112 -0.00000 0.00000 -0.00057 -0.00057 3.14055 D119 3.14027 0.00000 0.00000 0.00599 0.00599 -3.13692 D120 -0.00172 0.00000 0.00000 0.00428 0.00428 0.00257 D121 0.00046 0.00000 0.00000 -0.00205 -0.00205 -0.00159 D122 -3.14073 0.00000 0.00000 -0.00034 -0.00034 -3.14107 D123 3.14131 0.00000 0.00000 -0.00052 -0.00052 3.14079 D124 0.00012 0.00000 0.00000 0.00119 0.00119 0.00130 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.589912 0.001800 NO RMS Displacement 0.088495 0.001200 NO Predicted change in Energy=-2.569407D-05 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7624 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7215 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3648 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3569 -DE/DX = 0.0 ! ! R5 R(4,10) 1.419 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3612 -DE/DX = 0.0001 ! ! R8 R(5,12) 1.4597 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3452 -DE/DX = -0.0001 ! ! R10 R(6,15) 1.2974 -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) 1.3263 -DE/DX = 0.0001 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.157 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.5725 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5438 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -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) 1.393 -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) 1.3847 -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) 1.078 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4058 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4047 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0826 -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) 1.4027 -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) 89.3259 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2177 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6523 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1955 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1519 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6342 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.014 -DE/DX = 0.0001 ! ! A8 A(21,8,25) 103.0573 -DE/DX = 0.0001 ! ! A9 A(4,10,11) 107.2009 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9928 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.3097 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1138 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3703 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7849 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7182 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5644 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1877 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1704 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1553 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7016 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3623 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0748 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2365 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6984 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4358 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9292 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2593 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8513 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8875 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8396 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7186 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6536 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8134 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5764 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1697 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2667 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3811 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3193 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4643 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4628 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0729 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3863 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3009 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3109 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3473 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3321 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3181 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0455 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0629 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8916 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2506 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3883 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3609 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.345 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0177 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6366 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4205 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.3456 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.2292 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3464 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2966 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.357 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5671 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9998 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.433 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3871 -DE/DX = -0.0001 ! ! A67 A(7,25,44) 121.8712 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7414 -DE/DX = 0.0001 ! ! A69 A(24,26,28) 121.0475 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4561 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.4953 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0283 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1118 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8597 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9154 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1245 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9597 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9219 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1394 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9386 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.653 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1399 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.207 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9848 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0139 -DE/DX = 0.0001 ! ! D1 D(22,1,15,6) 0.6206 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.664 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2468 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.5226 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.097 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.9362 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.9042 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) -179.9959 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1902 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6669 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.2615 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5543 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.5732 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4984 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.2056 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0178 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7165 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7635 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0648 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.8135 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7186 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.6292 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.9045 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3431 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8399 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2122 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.8974 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3555 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8313 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8629 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4929 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.5652 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2994 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.9436 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9983 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7398 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.9043 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9624 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.474 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.0917 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1451 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.1963 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.2381 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8153 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.078 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6437 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3029 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.885 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6411 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4458 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0281 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1107 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4154 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6509 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2063 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.4878 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5607 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5821 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3006 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8346 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3082 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9733 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.7328 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.4982 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.089 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.68 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.9087 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.8603 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3532 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6746 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8511 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1766 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6807 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1941 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1697 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3169 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9486 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0818 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0783 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8912 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0691 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9328 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4125 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4512 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1441 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.049 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5667 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3735 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 173.9405 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -6.1165 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -6.6629 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 173.28 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9882 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0359 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0189 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9949 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9846 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0396 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1503 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8255 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.5986 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.7893 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.3453 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.2669 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.63 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2054 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.3147 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8499 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1609 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9538 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.4587 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.3342 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.1004 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.8546 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9346 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0204 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.061 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9403 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.7321 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.1471 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0911 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9702 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9539 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0747 -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 0.341859D+01 0.868919D+01 0.289840D+02 x -0.211207D+01 -0.536834D+01 -0.179068D+02 y -0.146640D+01 -0.372723D+01 -0.124327D+02 z 0.225291D+01 0.572632D+01 0.191009D+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 0.433096D+03 0.641781D+02 0.714078D+02 aniso 0.260864D+03 0.386560D+02 0.430107D+02 xx 0.560746D+03 0.830940D+02 0.924545D+02 yx 0.479981D+02 0.711259D+01 0.791383D+01 yy 0.312157D+03 0.462568D+02 0.514677D+02 zx -0.458706D+02 -0.679733D+01 -0.756304D+01 zy -0.528434D+02 -0.783059D+01 -0.871270D+01 zz 0.426384D+03 0.631836D+02 0.703012D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.58180479 -1.04597491 3.69234149 9 -2.82063729 0.56596005 7.28620140 9 -11.54466812 -1.00605793 7.47724712 8 -2.95853640 -0.27917844 -0.79766819 7 -2.91083159 4.71474705 1.69483841 7 2.82883590 -1.99656998 -0.73263582 7 -3.96674429 4.94411195 -0.63928705 7 -5.26205774 8.12216710 1.88486034 7 10.52724432 -2.39442657 -12.92096284 6 -2.43958502 0.00737413 1.81757511 6 -0.55693780 -2.16011008 2.58311047 6 -1.19629955 2.62976610 2.26380727 6 -4.89560376 -0.25154164 3.37112974 6 -1.54870799 -4.77690256 1.79018336 6 2.09709723 -1.77194359 1.59650699 6 -4.98544054 0.02548666 5.99241358 6 -7.19433051 -0.81043789 2.19014264 6 5.39372768 -1.58580708 -1.02471997 6 -7.16741809 -0.21221474 7.41843539 6 -9.44322865 -1.07039692 3.53346991 6 -3.71034064 6.62814127 3.16569280 6 6.64872453 -1.04455642 1.18035155 6 -9.37695038 -0.76272202 6.12936660 6 6.52250334 -1.75782254 -3.56545219 6 -5.36408089 7.00824756 -0.42498935 6 9.13118143 -1.43941340 -3.95268870 6 4.98229425 -2.24870545 -5.67114068 6 10.16984661 -1.60178660 -6.35064313 6 6.00103866 -2.41628620 -8.08063852 6 8.60753294 -2.09293357 -8.43934211 6 9.66820426 -2.26107024 -10.91485959 1 -0.43555570 -2.11662896 4.64112498 1 0.44763855 2.80038150 1.03382803 1 -0.59378166 2.85225882 4.21611031 1 -1.66553622 -4.92515865 -0.25943254 1 -3.41840056 -5.12170865 2.58945987 1 -0.27223941 -6.24241149 2.48348213 1 -3.56950346 1.33353005 -1.44385839 1 -7.20571819 -1.06203486 0.16251955 1 -7.13124283 0.02527194 9.44845652 1 -11.20403904 -1.50536233 2.58849663 1 -3.12360585 6.85916637 5.10455034 1 8.62689304 -0.65505895 1.47319287 1 -6.47561897 7.72250562 -1.97869146 1 10.37579414 -1.06549113 -2.37272599 1 2.97260567 -2.49760876 -5.39671656 1 12.18320449 -1.35296363 -6.61662798 1 4.78887416 -2.79478902 -9.68525213 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.341859D+01 0.868919D+01 0.289840D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.341859D+01 0.868919D+01 0.289840D+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 0.433096D+03 0.641781D+02 0.714078D+02 aniso 0.260864D+03 0.386560D+02 0.430107D+02 xx 0.458102D+03 0.678837D+02 0.755308D+02 yx -0.224886D+01 -0.333246D+00 -0.370786D+00 yy 0.291863D+03 0.432497D+02 0.481218D+02 zx -0.690528D+02 -0.102326D+02 -0.113853D+02 zy 0.294935D+02 0.437048D+01 0.486281D+01 zz 0.549321D+03 0.814010D+02 0.905708D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\22-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7480095218,-1. 7175506672,2.5481812779\F,-3.5791597068,-1.1491897979,1.747266133\F,-7 .0631354242,-1.1947157848,-1.3951357491\O,-0.9210008047,0.2998023095,- 1.3087967279\N,-2.1385960908,2.0795725242,0.7096016698\N,1.5608397845, 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